mirror of https://github.com/QMCPACK/qmcpack.git
Merge pull request #905 from anbenali/Small-Fixes
Update PySCF converter to Python3; QP parser orbital count with spin fix; Fix FeCO6 and LiH_ae example
This commit is contained in:
Paul R. C. Kent
GitHub
commit
369114e1cc
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@ -23,7 +23,16 @@ def savetoqmcpack(cell,mf,title="Default",kpts=[]):
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Gamma=False
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UnRestricted=False
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Complex=False
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Python3=False
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Python2=False
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if sys.version_info >= (3, 0):
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sys.stdout.write("Using Python 3.x\n")
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Python3=True
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else:
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sys.stdout.write("Using Python 2.x\n")
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Python2=True
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val=str(mf)
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ComputeMode= re.split('[. ]',val)
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@ -36,7 +45,7 @@ def savetoqmcpack(cell,mf,title="Default",kpts=[]):
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PBC=True
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if PBC and len(kpts) == 0:
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#sys.exit("You need to specify explicit the list of K-point (including gamma)")
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#sys.exit("You need to specify explicit the list of K-point (including gamma)")
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Gamma=True
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@ -44,10 +53,17 @@ def savetoqmcpack(cell,mf,title="Default",kpts=[]):
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IonName=dict([('H',1), ('He',2), ('Li',3),('Be',4), ('B', 5), ('C', 6), ('N', 7),('O', 8), ('F', 9), ('Ne',10), ('Na',11),('Mg',12), ('Al',13), ('Si',14), ('P', 15), ('S', 16),('Cl',17), ('Ar',18), ('K', 19), ('Ca',20), ('Sc',21), ('Ti',22), ('V', 23), ('Cr',24), ('Mn',25), ('Fe',26), ('Co',27), ('Ni',28), ('Cu',29), ('Zn',30), ('Ga',31), ('Ge',32), ('As',33), ('Se',34), ('Br',35), ('Kr',36), ('Rb',37), ('Sr',38), ('Y', 39), ('Zr',40), ('Nb',41), ('Mo',42), ('Tc',43), ('Ru',44), ('Rh',45), ('Pd',46), ('Ag',47), ('Cd',48), ('In',49), ('Sn',50), ('Sb',51), ('Te',52), ('I', 53), ('Xe',54), ('Cs',55), ('Ba',56), ('La',57), ('Ce',58), ('Pr',59), ('Nd',60), ('Pm',61), ('Sm',62), ('Eu',63), ('Gd',64), ('Tb',65), ('Dy',66), ('Ho',67), ('Er',68), ('Tm',69), ('Yb',70), ('Lu',71), ('Hf',72), ('Ta',73), ('W', 74), ('Re',75), ('Os',76), ('Ir',77), ('Pt',78), ('Au',79), ('Hg',80), ('Tl',81), ('Pb',82), ('Bi',83), ('Po',84), ('At',85), ('Rn',86), ('Fr',87), ('Ra',88), ('Ac',89), ('Th',90), ('Pa',91), ('U', 92), ('Np',93)])
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H5_qmcpack=h5py.File(title+'.h5','w')
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groupApp=H5_qmcpack.create_group("application")
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CodeData = groupApp.create_dataset("code",(1,),dtype="S5")
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CodeData[0:] = "PySCF"
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if Python3:
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strList=['PySCF']
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asciiList = [n.encode("ascii", "ignore") for n in strList]
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groupApp.create_dataset('code', (1,),'S5', asciiList)
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else:
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CodeData = groupApp.create_dataset("code",(1,),dtype="S5")
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CodeData[0:] = "PySCF"
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CodeVer = groupApp.create_dataset("version",(3,),dtype="i4")
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CodeVer[0:] = 1
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CodeVer[1:] = 4
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@ -71,19 +87,19 @@ def savetoqmcpack(cell,mf,title="Default",kpts=[]):
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d = defaultdict(list)
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for i,t in enumerate(l_atoms):
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d[t].append(i)
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d[t].append(i)
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idxSpeciestoAtoms = dict()
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uniq_atoms= dict()
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for i, (k,v) in enumerate(d.items()):
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idxSpeciestoAtoms[i] = v
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uniq_atoms[i] = k
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idxSpeciestoAtoms[i] = v
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uniq_atoms[i] = k
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idxAtomstoSpecies = dict()
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for k, l_v in idxSpeciestoAtoms.items():
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for v in l_v:
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idxAtomstoSpecies[v] = k
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for v in l_v:
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idxAtomstoSpecies[v] = k
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NbSpecies=len(idxSpeciestoAtoms.keys())
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@ -100,14 +116,20 @@ def savetoqmcpack(cell,mf,title="Default",kpts=[]):
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groupSpecies=groupAtom.create_group("species_"+str(x))
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groupSpecies.create_dataset("atomic_number",(1,),dtype="i4",data=uniq_atoms[x][1])
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mylen="S"+str(len(atmname))
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AtmName=groupSpecies.create_dataset("name",(1,),dtype=mylen)
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AtmName[0:]=atmname
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if Python3:
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strList=[atmname]
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asciiList = [n.encode("ascii", "ignore") for n in strList]
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groupSpecies.create_dataset('name', (1,),mylen, asciiList)
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else:
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AtmName=groupSpecies.create_dataset("name",(1,),dtype=mylen)
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AtmName[0:]=atmname
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groupSpecies.create_dataset("charge",(1,),dtype="f8",data=uniq_atoms[x][2])
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groupSpecies.create_dataset("core",(1,),dtype="f8",data=uniq_atoms[x][3])
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SpeciesID=groupAtom.create_dataset("species_ids",(natom,),dtype="i4")
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for x in range(natom):
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SpeciesID[x:] = idxAtomstoSpecies[x]
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SpeciesID[x:] = idxAtomstoSpecies[x]
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@ -128,9 +150,13 @@ def savetoqmcpack(cell,mf,title="Default",kpts=[]):
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GroupBasisSet=H5_qmcpack.create_group("basisset")
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#Dataset Number Of Atoms
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GroupBasisSet.create_dataset("NbElements",(1,),dtype="i4",data=NbSpecies)
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LCAOName=GroupBasisSet.create_dataset("name",(1,),dtype="S8")
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LCAOName[0:]="LCAOBSet"
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if Python3:
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strList=['LCAOBSet']
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asciiList = [n.encode("ascii", "ignore") for n in strList]
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GroupBasisSet.create_dataset('name', (1,),'S8', asciiList)
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else:
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LCAOName=GroupBasisSet.create_dataset("name",(1,),dtype="S8")
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LCAOName[0:]="LCAOBSet"
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#atomicBasisSets Group
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for x in range(NbSpecies):
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@ -138,56 +164,108 @@ def savetoqmcpack(cell,mf,title="Default",kpts=[]):
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MyIdx=idxAtomstoSpecies[x]
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atomicBasisSetGroup=GroupBasisSet.create_group("atomicBasisSet"+str(x))
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mylen="S"+str(len(uniq_atoms[x][0]))
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elemtype=atomicBasisSetGroup.create_dataset("elementType",(1,),dtype=mylen)
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elemtype[0:]=uniq_atoms[x][0]
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if cell.cart==True:
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Angular=atomicBasisSetGroup.create_dataset("angular",(1,),dtype="S9")
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ExpandYLM=atomicBasisSetGroup.create_dataset("expandYlm",(1,),dtype="S6")
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Angular[0:]="cartesian"
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ExpandYLM[0:]="Gamess"
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if Python3:
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strList=[uniq_atoms[x][0]]
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asciiList = [n.encode("ascii", "ignore") for n in strList]
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atomicBasisSetGroup.create_dataset('elementType', (1,),mylen, asciiList)
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if cell.cart==True:
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strList=['cartesian']
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asciiList = [n.encode("ascii", "ignore") for n in strList]
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atomicBasisSetGroup.create_dataset('angular', (1,),'S9', asciiList)
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strList=['Gamess']
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asciiList = [n.encode("ascii", "ignore") for n in strList]
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atomicBasisSetGroup.create_dataset('expandYlm', (1,),'S6', asciiList)
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else:
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strList=['spherical']
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asciiList = [n.encode("ascii", "ignore") for n in strList]
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atomicBasisSetGroup.create_dataset('angular', (1,),'S9', asciiList)
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strList=['pyscf']
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asciiList = [n.encode("ascii", "ignore") for n in strList]
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atomicBasisSetGroup.create_dataset('expandYlm', (1,),'S5', asciiList)
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else:
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Angular=atomicBasisSetGroup.create_dataset("angular",(1,),dtype="S9")
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ExpandYLM=atomicBasisSetGroup.create_dataset("expandYlm",(1,),dtype="S5")
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Angular[0:]="spherical"
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ExpandYLM[0:]="pyscf"
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elemtype=atomicBasisSetGroup.create_dataset("elementType",(1,),dtype=mylen)
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elemtype[0:]=uniq_atoms[x][0]
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if cell.cart==True:
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Angular=atomicBasisSetGroup.create_dataset("angular",(1,),dtype="S9")
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ExpandYLM=atomicBasisSetGroup.create_dataset("expandYlm",(1,),dtype="S6")
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Angular[0:]="cartesian"
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ExpandYLM[0:]="Gamess"
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else:
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Angular=atomicBasisSetGroup.create_dataset("angular",(1,),dtype="S9")
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Angular[0:]="spherical"
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ExpandYLM=atomicBasisSetGroup.create_dataset("expandYlm",(1,),dtype="S5")
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ExpandYLM[0:]="pyscf"
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atomicBasisSetGroup.create_dataset("grid_npts",(1,),dtype="i4",data=1001)
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atomicBasisSetGroup.create_dataset("grid_rf",(1,),dtype="i4",data=100)
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atomicBasisSetGroup.create_dataset("grid_ri",(1,),dtype="f8",data=1e-06)
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gridType=atomicBasisSetGroup.create_dataset("grid_type",(1,),dtype="S3")
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gridType[0:]="log"
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if (len(cell.basis)<=2):
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nameBase=atomicBasisSetGroup.create_dataset("name",(1,),dtype="S8")
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nameBase[0:]="gaussian"
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mylen="S"+str(len(cell.basis))
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if Python3:
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strList=['log']
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asciiList = [n.encode("ascii", "ignore") for n in strList]
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atomicBasisSetGroup.create_dataset('grid_type', (1,),'S3', asciiList)
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if (len(cell.basis)<=2):
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strList=['gaussian']
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asciiList = [n.encode("ascii", "ignore") for n in strList]
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atomicBasisSetGroup.create_dataset('name', (1,),'S8', asciiList)
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else:
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strList=[cell.basis]
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asciiList = [n.encode("ascii", "ignore") for n in strList]
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atomicBasisSetGroup.create_dataset('name', (1,),mylen, asciiList)
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strList=['no']
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asciiList = [n.encode("ascii", "ignore") for n in strList]
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atomicBasisSetGroup.create_dataset('normalized', (1,),'S2', asciiList)
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else:
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mylen="S"+str(len(cell.basis))
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nameBase=atomicBasisSetGroup.create_dataset("name",(1,),dtype=mylen)
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nameBase[0:]=cell.basis
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gridType=atomicBasisSetGroup.create_dataset("grid_type",(1,),dtype="S3")
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gridType[0:]="log"
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if (len(cell.basis)<=2):
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nameBase=atomicBasisSetGroup.create_dataset("name",(1,),dtype="S8")
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nameBase[0:]="gaussian"
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else:
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nameBase=atomicBasisSetGroup.create_dataset("name",(1,),dtype=mylen)
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nameBase[0:]=cell.basis
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Normalized=atomicBasisSetGroup.create_dataset("normalized",(1,),dtype="S2")
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Normalized[0:]="no"
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Normalized=atomicBasisSetGroup.create_dataset("normalized",(1,),dtype="S2")
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Normalized[0:]="no"
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nshell = cell.atom_shell_ids(MyIdx)
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n = 0
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n=0
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for i in nshell:
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l = cell.bas_angular(i)
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l = cell.bas_angular(i)
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contracted_coeffs = cell.bas_ctr_coeff(i)
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contracted_exp =cell.bas_exp(i)
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for line in zip(*contracted_coeffs):
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BasisGroup=atomicBasisSetGroup.create_group("basisGroup"+str(n))
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basisType=BasisGroup.create_dataset("type",(1,),dtype="S8")
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basisType[0:]="Gaussian"
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mylen="S"+str(len((uniq_atoms[x][0]+str(n)+str(l))))
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RID=BasisGroup.create_dataset("rid",(1,),dtype=mylen)
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RID[0:]=(uniq_atoms[x][0]+str(n)+str(l))
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if Python3:
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strList=['Gaussian']
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asciiList = [n.encode("ascii", "ignore") for n in strList]
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BasisGroup.create_dataset('type',(1,),'S8',asciiList)
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strList=[uniq_atoms[x][0]+str(n)+str(l)]
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asciiList = [n.encode("ascii", "ignore") for n in strList]
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BasisGroup.create_dataset('rid', (1,),mylen, asciiList)
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else:
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basisType=BasisGroup.create_dataset("type",(1,),dtype="S8")
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basisType[0:]="Gaussian"
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RID=BasisGroup.create_dataset("rid",(1,),dtype=mylen)
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RID[0:]=(uniq_atoms[x][0]+str(n)+str(l))
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BasisGroup.create_dataset("Shell_coord",(3,),dtype="f8",data=cell.bas_coord(i))
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@ -195,16 +273,16 @@ def savetoqmcpack(cell,mf,title="Default",kpts=[]):
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Val_l=BasisGroup.create_dataset("l",(1,),dtype="i4",data=l)
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Val_n=BasisGroup.create_dataset("n",(1,),dtype="i4",data=n)
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RadGroup=BasisGroup.create_group("radfunctions")
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# print "<basisGroup",n," rid=",uniq_atoms[x][0]+str(n)+str(l)," n=",n," l=",l ,"NbRadFunc=",cell.bas_nprim(i),"type=Gaussian>"
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#print "<basisGroup",n," rid=",uniq_atoms[x][0]+str(n)+str(l)," n=",n," l=",l ,"NbRadFunc=",cell.bas_nprim(i),"type=Gaussian>"
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IdRad=0
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for e,c in zip(contracted_exp,line):
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DataRadGrp=RadGroup.create_group("DataRad"+str(IdRad))
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DataRadGrp.create_dataset("exponent",(1,),dtype="f8",data=e)
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DataRadGrp.create_dataset("contraction",(1,),dtype="f8",data=c)
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# print "<radfunc exponent=",e," contraction=",c, "DataRad=",n,"IdRad=",IdRad,"/>"
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#print "<radfunc exponent=",e," contraction=",c, "DataRad=",n,"IdRad=",IdRad,"/>"
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IdRad+=1
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n+=1
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n+=1
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atomicBasisSetGroup.create_dataset("NbBasisGroups",(1,),dtype="i4",data=n)
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@ -253,8 +331,11 @@ def savetoqmcpack(cell,mf,title="Default",kpts=[]):
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else:
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a = l.index(item1)
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b = l.index(item2)
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return cmp( a, b )
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return ((a>b) - (a<b)) #cmp( a, b )
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def compare_python3(item1, item2):
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return compare_gamess_style(item1[0],item2[0])
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ao_label = cell.ao_labels(False)
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@ -277,11 +358,12 @@ def savetoqmcpack(cell,mf,title="Default",kpts=[]):
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if n != 1:
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n-=1
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else:
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from functools import cmp_to_key
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n = n_orbital(r)
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unordered_l = l_l[i:i+n]
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unordered = l_order[i:i+n]
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#print i,n,unordered
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ordered = [x for _,x in sorted(zip(unordered_l,unordered),key=lambda p: p[0], cmp=compare_gamess_style)]
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ordered = [x for _,x in sorted(zip(unordered_l,unordered),key=cmp_to_key(compare_python3))]
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l_order_new.extend(ordered)
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@ -293,7 +375,7 @@ def savetoqmcpack(cell,mf,title="Default",kpts=[]):
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ll_new= []
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for l in zip(*ll):
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ll_new.append([l[i] for i in l_order_new])
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ll_new.append([l[i] for i in l_order_new])
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return ll_new
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mo_coeff = mf.mo_coeff
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@ -317,7 +399,7 @@ def savetoqmcpack(cell,mf,title="Default",kpts=[]):
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if cell.cart==True:
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eigenset=GroupDet.create_dataset("eigenset_0",(NbMO,NbAO),dtype="f8",data=order_mo_coef(mo_coeff))
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else:
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eigenset=GroupDet.create_dataset("eigenset_0",(NbMO,NbAO),dtype="f8",data=zip(*mo_coeff))
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eigenset=GroupDet.create_dataset("eigenset_0",(NbMO,NbAO),dtype="f8",data=list(zip(*mo_coeff)))
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else:
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NbMO=len(mo_coeff[0])
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NbAO=len(mo_coeff[0][0])
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@ -347,7 +429,7 @@ def savetoqmcpack(cell,mf,title="Default",kpts=[]):
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def get_mo(mo_coeff, cart):
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return order_mo_coef(mo_coeff) if cart else zip(*mo_coeff)
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return order_mo_coef(mo_coeff) if cart else zip(*mo_coeff)
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if Gamma:
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Nbkpts=1
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else:
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@ -409,9 +491,10 @@ def savetoqmcpack(cell,mf,title="Default",kpts=[]):
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GroupParameter.create_dataset("numMO",(1,),dtype="i4",data=NbMO)
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GroupParameter.create_dataset("numAO",(1,),dtype="i4",data=NbAO)
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print 'Wavefunction successfuly saved to QMCPACK HDF5 Format'
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print 'Use: "convert4qmc -pyscf {}.h5" to generate QMCPACK input files'.format(title)
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# Close the file before exiting
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H5_qmcpack.close()
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print ('Wavefunction successfuly saved to QMCPACK HDF5 Format')
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print ('Use: "convert4qmc -pyscf {}.h5" to generate QMCPACK input files'.format(title))
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# Close the file before exiting
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@ -626,8 +626,8 @@ void QPParser::getQPCI(std::istream& is)
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int ds=SpinMultiplicity-1;
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int neb= (NumberOfEls-ds)/2;
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int nea= NumberOfEls-NumberOfBeta;
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ci_nca = nea-ci_nea;
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ci_ncb = neb-ci_neb;
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ci_nca = 0 ;
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ci_ncb = 0 ;
|
||||
std::cout <<" Done reading CIs!!"<< std::endl;
|
||||
ci_nstates = CIalpha[0].size();
|
||||
}
|
||||
|
|
|
|||
|
|
@ -2,41 +2,39 @@
|
|||
IF (NOT QMC_CUDA)
|
||||
IF (NOT QMC_COMPLEX)
|
||||
#
|
||||
# LiH molecular dimer gaussian tests, all electron
|
||||
# Also check results for different number of mpi tasks and threads keeping total constant
|
||||
#
|
||||
LIST(APPEND FeCO6_GMS_SCALARS "kinetic" "163.30 4.24") # kinetic energy
|
||||
LIST(APPEND FeCO6_GMS_SCALARS "totenergy" "-250.415 4.24") # total energy
|
||||
LIST(APPEND FeCO6_GMS_SCALARS "eeenergy" "568.46 0.13") # e-e energy
|
||||
LIST(APPEND FeCO6_GMS_SCALARS "samples" "32000 0.0") # samples
|
||||
# LIST(APPEND LIH_SCALARS "flux" "0.0 0.1") # sampling check, should be zero
|
||||
# [Fe(CO)6]2+ molecule gaussian tests, with BFD ECP using Gamess
|
||||
# Ref for ref VMC test
|
||||
# "kinetic" "163.8407 0.0020") # kinetic energy
|
||||
# "totenergy" "-250.43439 0.00032") # total energy
|
||||
# "eeenergy" "568.6009 0.0016") # e-e energy
|
||||
# "samples" "625868800 0.0") # samples
|
||||
|
||||
QMC_RUN_AND_CHECK(long-FeCO6_gms-vmc_b3lyp_noj
|
||||
LIST(APPEND FeCO6_GMS_SHORT "kinetic" "163.8407 0.23") # kinetic energy
|
||||
LIST(APPEND FeCO6_GMS_SHORT "eeenergy" "568.6009 0.18") # e-e energy
|
||||
LIST(APPEND FeCO6_GMS_SHORT "totenergy" "-250.43439 0.035") # total energy
|
||||
LIST(APPEND FeCO6_GMS_SHORT "samples" "48000 0.0") # samples
|
||||
QMC_RUN_AND_CHECK(short-FeCO6_gms-vmc_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/FeCO6_b3lyp_gms"
|
||||
vmc_b3lyp_noj
|
||||
vmc_b3lyp_noj.in.xml
|
||||
16 1
|
||||
TRUE
|
||||
0 FeCO6_GMS_SCALARS # VMC
|
||||
)
|
||||
|
||||
QMC_RUN_AND_CHECK(long-FeCO6_gms-vmc_b3lyp_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/FeCO6_b3lyp_gms"
|
||||
vmc_b3lyp_noj
|
||||
vmc_b3lyp_noj.in.xml
|
||||
4 4
|
||||
TRUE
|
||||
0 FeCO6_GMS_SCALARS # VMC
|
||||
)
|
||||
|
||||
QMC_RUN_AND_CHECK(long-FeCO6_gms-vmc_b3lyp_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/FeCO6_b3lyp_gms"
|
||||
vmc_b3lyp_noj
|
||||
vmc_b3lyp_noj.in.xml
|
||||
vmc_short_noj
|
||||
vmc_short_noj.in.xml
|
||||
1 16
|
||||
TRUE
|
||||
0 FeCO6_GMS_SCALARS # VMC
|
||||
0 FeCO6_GMS_SHORT # VMC
|
||||
)
|
||||
|
||||
LIST(APPEND FeCO6_GMS_LONG "kinetic" "163.8407 0.088") # kinetic energy
|
||||
LIST(APPEND FeCO6_GMS_LONG "eeenergy" "568.6009 0.067") # e-e energy
|
||||
LIST(APPEND FeCO6_GMS_LONG "totenergy" "-250.43439 0.012") # total energy
|
||||
LIST(APPEND FeCO6_GMS_LONG "samples" "480000 0.0") # samples
|
||||
QMC_RUN_AND_CHECK(long-FeCO6_gms-vmc_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/FeCO6_b3lyp_gms"
|
||||
vmc_long_noj
|
||||
vmc_long_noj.in.xml
|
||||
1 16
|
||||
TRUE
|
||||
0 FeCO6_GMS_LONG # VMC
|
||||
)
|
||||
|
||||
ELSE()
|
||||
MESSAGE("Skipping FeCO6_b3lyp_gms tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
|
||||
ENDIF()
|
||||
|
|
|
|||
|
|
@ -0,0 +1,433 @@
|
|||
Input file(s): vmc_b3lyp_noj.in.xml
|
||||
|
||||
=====================================================
|
||||
QMCPACK 3.4.0
|
||||
|
||||
(c) Copyright 2003- QMCPACK developers
|
||||
|
||||
Please cite:
|
||||
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
|
||||
https://doi.org/10.1088/1361-648X/aab9c3
|
||||
|
||||
Git branch: HEAD
|
||||
Last git commit: ea23ca60d73178e72bd4639677282e070a3be112-dirty
|
||||
Last git commit date: Tue Jun 26 14:08:17 2018 -0500
|
||||
Last git commit subject: New Converged Pyscf references for FeCO6
|
||||
=====================================================
|
||||
Global options
|
||||
|
||||
MPI Nodes = 1
|
||||
MPI Nodes per group = 1
|
||||
MPI Group ID = 0
|
||||
OMP_NUM_THREADS = 16
|
||||
|
||||
Precision used in this calculation, see definitions in the manual:
|
||||
Base precision = double
|
||||
Full precision = double
|
||||
|
||||
Input XML = vmc_b3lyp_noj.in.xml
|
||||
|
||||
Project = vmc_b3lyp_noj
|
||||
date = 2018-07-05 08:29:45 CDT
|
||||
host = beboplogin2
|
||||
|
||||
Random Number
|
||||
-------------
|
||||
Offset for the random number seeds based on time: 329
|
||||
|
||||
Range of prime numbers to use as seeds over processors and threads = 2221-2341
|
||||
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: ion0
|
||||
All the species have the same mass 1
|
||||
Particle set size: 13
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: e
|
||||
All the species have the same mass 1
|
||||
Particle set size: 74
|
||||
|
||||
Wavefunction setup:
|
||||
-------------------
|
||||
Name: psi0
|
||||
LCAO: SoaAtomicBasisSet<MultiQuintic,0>
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
|
||||
Distance table for dissimilar particles (A-B):
|
||||
source: ion0 target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
Reading BasisSet from HDF5 file:../FeCO6.orbs.h5
|
||||
<input node="atomicBasisSet" name="Gaussian" Morder="gaussian" angular="cartesian" elementType="Fe" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for Fe
|
||||
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 1 0 0
|
||||
R(n,l,m,s) 10 2 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 2 0 0
|
||||
R(n,l,m,s) 13 2 0 0
|
||||
R(n,l,m,s) 14 3 0 0
|
||||
R(n,l,m,s) 15 3 0 0
|
||||
R(n,l,m,s) 16 4 0 0
|
||||
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 15 cartesian gaussian orbitals for l= 4
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 17
|
||||
Basis size = 79
|
||||
|
||||
<input node="atomicBasisSet" name="Gaussian" Morder="gaussian" angular="cartesian" elementType="C" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for C
|
||||
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 1 0 0
|
||||
R(n,l,m,s) 4 1 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 2 0 0
|
||||
R(n,l,m,s) 7 2 0 0
|
||||
R(n,l,m,s) 8 3 0 0
|
||||
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Maximum Angular Momentum = 3
|
||||
Number of Radial functors = 9
|
||||
Basis size = 34
|
||||
|
||||
<input node="atomicBasisSet" name="Gaussian" Morder="gaussian" angular="cartesian" elementType="O" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for O
|
||||
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 1 0 0
|
||||
R(n,l,m,s) 4 1 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 2 0 0
|
||||
R(n,l,m,s) 7 2 0 0
|
||||
R(n,l,m,s) 8 3 0 0
|
||||
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Maximum Angular Momentum = 3
|
||||
Number of Radial functors = 9
|
||||
Basis size = 34
|
||||
|
||||
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Creating a determinant updet group=0 sposet=updet
|
||||
Reusing a SPO set updet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
Creating a determinant downdet group=1 sposet=downdet
|
||||
Reusing a SPO set downdet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
FermionWF = SlaterDet
|
||||
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: ion0
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named IonIon
|
||||
|
||||
ECPotential builder for pseudopotential
|
||||
|
||||
Adding pseudopotential for C
|
||||
Linear grid ri=0 rf=10 npts = 10001
|
||||
ECPComponentBuilder::buildSemiLocalAndLocal
|
||||
Assuming Hartree unit
|
||||
Number of angular momentum channels 2
|
||||
Maximum angular momentum channel 1
|
||||
Creating a Linear Grid Rmax=1.7
|
||||
Using global grid with delta = 0.001
|
||||
Making L=1 a local potential with a radial cutoff of 9.999
|
||||
Non-local pseudopotential parameters
|
||||
Maximum angular mementum = 0
|
||||
Number of non-local channels = 1
|
||||
l(0)=0
|
||||
Cutoff radius = 1.7
|
||||
Spherical grids and weights:
|
||||
1 0 0 0.08333333333
|
||||
-1 1.224646799e-16 0 0.08333333333
|
||||
0.4472135955 0.894427191 0 0.08333333333
|
||||
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
|
||||
0.4472135955 0.2763932023 0.8506508084 0.08333333333
|
||||
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
|
||||
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
|
||||
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
|
||||
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
|
||||
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
|
||||
Maximum cutoff radius 1.7
|
||||
|
||||
Adding pseudopotential for Fe
|
||||
Linear grid ri=0 rf=10 npts = 10001
|
||||
ECPComponentBuilder::buildSemiLocalAndLocal
|
||||
Assuming Hartree unit
|
||||
Number of angular momentum channels 3
|
||||
Maximum angular momentum channel 2
|
||||
Creating a Linear Grid Rmax=1.355653
|
||||
Using global grid with delta = 0.001
|
||||
Making L=2 a local potential with a radial cutoff of 9.999
|
||||
Non-local pseudopotential parameters
|
||||
Maximum angular mementum = 1
|
||||
Number of non-local channels = 2
|
||||
l(0)=0
|
||||
l(1)=1
|
||||
Cutoff radius = 1.356
|
||||
Spherical grids and weights:
|
||||
1 0 0 0.08333333333
|
||||
-1 1.224646799e-16 0 0.08333333333
|
||||
0.4472135955 0.894427191 0 0.08333333333
|
||||
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
|
||||
0.4472135955 0.2763932023 0.8506508084 0.08333333333
|
||||
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
|
||||
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
|
||||
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
|
||||
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
|
||||
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
|
||||
Maximum cutoff radius 1.356
|
||||
|
||||
Adding pseudopotential for O
|
||||
Linear grid ri=0 rf=10 npts = 10001
|
||||
ECPComponentBuilder::buildSemiLocalAndLocal
|
||||
Assuming Hartree unit
|
||||
Number of angular momentum channels 2
|
||||
Maximum angular momentum channel 1
|
||||
Creating a Linear Grid Rmax=1.31
|
||||
Using global grid with delta = 0.001
|
||||
Making L=1 a local potential with a radial cutoff of 9.999
|
||||
Non-local pseudopotential parameters
|
||||
Maximum angular mementum = 0
|
||||
Number of non-local channels = 1
|
||||
l(0)=0
|
||||
Cutoff radius = 1.31
|
||||
Spherical grids and weights:
|
||||
1 0 0 0.08333333333
|
||||
-1 1.224646799e-16 0 0.08333333333
|
||||
0.4472135955 0.894427191 0 0.08333333333
|
||||
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
|
||||
0.4472135955 0.2763932023 0.8506508084 0.08333333333
|
||||
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
|
||||
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
|
||||
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
|
||||
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
|
||||
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
|
||||
Maximum cutoff radius 1.31
|
||||
QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
|
||||
|
||||
Using NonLocalECP potential
|
||||
Maximum grid on a sphere for NonLocalECPotential: 12
|
||||
QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
|
||||
ECPotential::Rmax 9.999
|
||||
QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
|
||||
|
||||
QMCHamiltonian::add2WalkerProperty added
|
||||
5 to P::PropertyList
|
||||
0 to P::Collectables
|
||||
starting Index of the observables in P::PropertyList = 9
|
||||
ParticleSetPool::randomize
|
||||
<init source="ion0" target="e">
|
||||
</init>
|
||||
Initialization Execution time = 0.2295 secs
|
||||
=========================================================
|
||||
Summary of QMC systems
|
||||
=========================================================
|
||||
ParticleSetPool has:
|
||||
|
||||
ParticleSet e : 0 39 74
|
||||
|
||||
74
|
||||
|
||||
u -4.5181146053e-01 -1.2622918093e+00 8.7320313758e-01
|
||||
u 3.6387591648e-01 -1.5260752666e+00 3.1415098919e-01
|
||||
u 3.3998403337e-01 4.1515063771e-01 -1.5073363554e+00
|
||||
u -1.3343949378e+00 3.8465147249e-01 7.9462342831e-01
|
||||
u -4.4234818408e-01 1.5228707677e+00 -2.1257949138e-01
|
||||
u -1.1578371701e+00 9.3393672678e-01 5.8921050018e-01
|
||||
u 1.7136596341e-01 -1.5904927166e+00 -3.1113981739e-02
|
||||
u 6.7644642484e-01 1.1966274519e+00 -8.1884440302e-01
|
||||
u -7.8463107189e-01 1.6240319626e-01 4.6750928373e+00
|
||||
u 2.4298053600e-01 6.6822914298e-01 3.9915862506e+00
|
||||
(... and 64 more particle positions ...)
|
||||
|
||||
ParticleSet ion0 : 0 1 7 13
|
||||
|
||||
13
|
||||
|
||||
Fe 2.4566000000e-06 -1.8900000000e-07 -1.8900000000e-07
|
||||
C 6.9920000000e-06 -1.3642687800e-02 4.4230707260e+00
|
||||
O -5.6502800000e-05 -7.8540602500e-02 6.5288519205e+00
|
||||
C 4.3520243988e+00 -2.5889200000e-05 -2.5511300000e-05
|
||||
O 6.4595484876e+00 -3.2125300000e-05 -3.1747400000e-05
|
||||
C -4.3520157061e+00 2.5133400000e-05 2.4755400000e-05
|
||||
O -6.4595397949e+00 3.1558400000e-05 3.1180500000e-05
|
||||
C -3.5905000000e-06 1.3643065700e-02 -4.4230705371e+00
|
||||
O 4.7243100000e-05 7.8541169400e-02 -6.5288515426e+00
|
||||
C -5.2912000000e-06 -4.4162633661e+00 1.2432696200e-02
|
||||
(... and 3 more particle positions ...)
|
||||
|
||||
Hamiltonian h0
|
||||
Kinetic Kinetic energy
|
||||
ElecElec CoulombAA source/target e
|
||||
|
||||
IonIon CoulombAA source/target ion0
|
||||
|
||||
LocalECP LocalECPotential: ion0
|
||||
NonLocalECP NonLocalECPotential: ion0
|
||||
|
||||
=========================================================
|
||||
Start VMCSingleOMP
|
||||
File Root vmc_b3lyp_noj.s000 append = no
|
||||
=========================================================
|
||||
Adding 16 walkers to 0 existing sets
|
||||
Total number of walkers: 1.6000000000e+01
|
||||
Total weight: 1.6000000000e+01
|
||||
Resetting Properties of the walkers 1 x 14
|
||||
|
||||
<vmc function="put">
|
||||
qmc_counter=0 my_counter=0
|
||||
time step = 1.0000000000e-01
|
||||
blocks = 200
|
||||
steps = 150
|
||||
substeps = 3
|
||||
current = 0
|
||||
target samples = 1.6000000000e+04
|
||||
walkers/mpi = 16
|
||||
|
||||
stepsbetweensamples = 30
|
||||
<parameter name="blocks" condition="int">200</parameter>
|
||||
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
||||
<parameter name="check_properties" condition="int">100</parameter>
|
||||
<parameter name="checkproperties" condition="int">100</parameter>
|
||||
<parameter name="current" condition="int">0</parameter>
|
||||
<parameter name="dmcwalkersperthread" condition="real">1.0000000000e+03</parameter>
|
||||
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
||||
<parameter name="record_configs" condition="int">0</parameter>
|
||||
<parameter name="record_walkers" condition="int">30</parameter>
|
||||
<parameter name="recordconfigs" condition="int">0</parameter>
|
||||
<parameter name="recordwalkers" condition="int">30</parameter>
|
||||
<parameter name="rewind" condition="int">0</parameter>
|
||||
<parameter name="samples" condition="real">1.6000000000e+04</parameter>
|
||||
<parameter name="samplesperthread" condition="real">1.0000000000e+03</parameter>
|
||||
<parameter name="steps" condition="int">150</parameter>
|
||||
<parameter name="stepsbetweensamples" condition="int">30</parameter>
|
||||
<parameter name="store_configs" condition="int">0</parameter>
|
||||
<parameter name="storeconfigs" condition="int">0</parameter>
|
||||
<parameter name="sub_steps" condition="int">3</parameter>
|
||||
<parameter name="substeps" condition="int">3</parameter>
|
||||
<parameter name="tau" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="time_step" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="timestep" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="use_drift" condition="string">yes</parameter>
|
||||
<parameter name="usedrift" condition="string">yes</parameter>
|
||||
<parameter name="walkers" condition="int">16</parameter>
|
||||
<parameter name="warmup_steps" condition="int">50</parameter>
|
||||
<parameter name="warmupsteps" condition="int">50</parameter>
|
||||
DumpConfig==false Nothing (configurations, state) will be saved.
|
||||
Walker Samples are dumped every 30 steps.
|
||||
</vmc>
|
||||
Adding a default LocalEnergyEstimator for the MainEstimator
|
||||
CloneManager::makeClones makes 16 clones for W/Psi/H.
|
||||
Cloning methods for both Psi and H are used
|
||||
===== Memory Usage before cloning =====
|
||||
Available memory on node 0, free + buffers : 117887 MB
|
||||
Memory footprint by rank 0 on node 0 : 70 MB
|
||||
==================================================
|
||||
===== Memory Usage after cloning =====
|
||||
Available memory on node 0, free + buffers : 117869 MB
|
||||
Memory footprint by rank 0 on node 0 : 89 MB
|
||||
==================================================
|
||||
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
||||
|
||||
Using Particle by Particle moves
|
||||
Walker moves with drift
|
||||
Total Sample Size =16000
|
||||
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
||||
Using Locality Approximation
|
||||
===== Memory Usage after the buffer registration =====
|
||||
Available memory on node 0, free + buffers : 117792 MB
|
||||
Memory footprint by rank 0 on node 0 : 167 MB
|
||||
==================================================
|
||||
Anonymous Buffer size per walker : 114368 Bytes.
|
||||
MEMORY increase 1 MB VMCSingleOMP::resetRun
|
||||
====================================================
|
||||
SimpleFixedNodeBranch::finalize after a VMC block
|
||||
QMC counter = 0
|
||||
time step = 0.1
|
||||
reference energy = -249.295
|
||||
reference variance = 72.4129
|
||||
====================================================
|
||||
QMC Execution time = 3.3228e+02 secs
|
||||
Total Execution time = 3.3228e+02 secs
|
||||
|
||||
=========================================================
|
||||
A new xml input file : vmc_b3lyp_noj.s000.cont.xml
|
||||
|
|
@ -0,0 +1,201 @@
|
|||
# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP BlockWeight BlockCPU AcceptRatio
|
||||
0 -2.5023631170e+02 6.2658471954e+04 -4.1470519476e+02 1.6446888306e+02 5.6913965241e+02 4.2243052231e+02 -1.4447782869e+03 3.8502917386e+01 2.4000000000e+03 1.5650694221e+00 8.7523460961e-01
|
||||
1 -2.5031768787e+02 6.2698129995e+04 -4.1424159197e+02 1.6392390410e+02 5.6896597113e+02 4.2243052231e+02 -1.4447888116e+03 3.9150726211e+01 2.4000000000e+03 1.5504791886e+00 8.7534722222e-01
|
||||
2 -2.5053914339e+02 6.2807016831e+04 -4.1502769700e+02 1.6448855361e+02 5.6951651803e+02 4.2243052231e+02 -1.4463476487e+03 3.9372911379e+01 2.4000000000e+03 1.5530662090e+00 8.7530780781e-01
|
||||
3 -2.5049547504e+02 6.2786268234e+04 -4.1349837878e+02 1.6300290373e+02 5.6757263358e+02 4.2243052231e+02 -1.4429027947e+03 3.9401260050e+01 2.4000000000e+03 1.5572965145e+00 8.7639639640e-01
|
||||
4 -2.5051774552e+02 6.2796724158e+04 -4.1254035218e+02 1.6202260666e+02 5.6730890059e+02 4.2243052231e+02 -1.4409369780e+03 3.8657202935e+01 2.4000000000e+03 1.5468605161e+00 8.7696509009e-01
|
||||
5 -2.5020469294e+02 6.2642426723e+04 -4.1581897765e+02 1.6561428471e+02 5.6998927402e+02 4.2243052231e+02 -1.4479409346e+03 3.9702160656e+01 2.4000000000e+03 1.5547043383e+00 8.7541478979e-01
|
||||
6 -2.5054013761e+02 6.2811369680e+04 -4.1485222719e+02 1.6431208958e+02 5.6863747226e+02 4.2243052231e+02 -1.4451472241e+03 3.9227002385e+01 2.4000000000e+03 1.5527057052e+00 8.7591591592e-01
|
||||
7 -2.5053146233e+02 6.2804658507e+04 -4.1411388988e+02 1.6358242754e+02 5.6770960522e+02 4.2243052231e+02 -1.4434225209e+03 3.9168503517e+01 2.4000000000e+03 1.5483634174e+00 8.7656906907e-01
|
||||
8 -2.5067863498e+02 6.2873764741e+04 -4.1460884424e+02 1.6393020926e+02 5.6710734016e+02 4.2243052231e+02 -1.4427549242e+03 3.8608217531e+01 2.4000000000e+03 1.5426812023e+00 8.7589527027e-01
|
||||
9 -2.5044446893e+02 6.2757641070e+04 -4.1341160318e+02 1.6296713425e+02 5.6839241827e+02 4.2243052231e+02 -1.4433117585e+03 3.9077214763e+01 2.4000000000e+03 1.5428248942e+00 8.7632319820e-01
|
||||
10 -2.5030308865e+02 6.2686594408e+04 -4.1480095898e+02 1.6449787033e+02 5.6897759696e+02 4.2243052231e+02 -1.4456445864e+03 3.9435508133e+01 2.4000000000e+03 1.5407381058e+00 8.7561186186e-01
|
||||
11 -2.5052416153e+02 6.2799133320e+04 -4.1302896338e+02 1.6250480184e+02 5.6760805382e+02 4.2243052231e+02 -1.4419326247e+03 3.8865085159e+01 2.4000000000e+03 1.5420050472e+00 8.7671734234e-01
|
||||
12 -2.5038046550e+02 6.2730538791e+04 -4.1697495686e+02 1.6659449136e+02 5.6945212440e+02 4.2243052231e+02 -1.4482837591e+03 3.9426155498e+01 2.4000000000e+03 1.5463658869e+00 8.7409909910e-01
|
||||
13 -2.5020313790e+02 6.2644711881e+04 -4.1420295661e+02 1.6399981870e+02 5.6896249026e+02 4.2243052231e+02 -1.4450710206e+03 3.9475051382e+01 2.4000000000e+03 1.5422069281e+00 8.7589527027e-01
|
||||
14 -2.5035214410e+02 6.2711817868e+04 -4.1326152038e+02 1.6290937628e+02 5.6829689357e+02 4.2243052231e+02 -1.4428917875e+03 3.8902851250e+01 2.4000000000e+03 1.5419870168e+00 8.7686373874e-01
|
||||
15 -2.5075654940e+02 6.2913434343e+04 -4.1404731526e+02 1.6329076587e+02 5.6840651883e+02 4.2243052231e+02 -1.4441642402e+03 3.9279883839e+01 2.4000000000e+03 1.5421088636e+00 8.7661599099e-01
|
||||
16 -2.5067360553e+02 6.2874973112e+04 -4.1371929923e+02 1.6304569370e+02 5.6864228570e+02 4.2243052231e+02 -1.4438860763e+03 3.9093969009e+01 2.4000000000e+03 1.5388915539e+00 8.7621058559e-01
|
||||
17 -2.5025799906e+02 6.2666165266e+04 -4.1542282567e+02 1.6516482661e+02 5.6891698209e+02 4.2243052231e+02 -1.4454396489e+03 3.8669318867e+01 2.4000000000e+03 1.5414508134e+00 8.7542980480e-01
|
||||
18 -2.5064161271e+02 6.2857082589e+04 -4.1566117299e+02 1.6501956029e+02 5.6836662776e+02 4.2243052231e+02 -1.4452567816e+03 3.8798458495e+01 2.4000000000e+03 1.5369513929e+00 8.7581456456e-01
|
||||
19 -2.5052198180e+02 6.2801618320e+04 -4.1326859729e+02 1.6274661549e+02 5.6838028666e+02 4.2243052231e+02 -1.4427458589e+03 3.8666452644e+01 2.4000000000e+03 1.5331768245e+00 8.7668168168e-01
|
||||
20 -2.5039064795e+02 6.2736518537e+04 -4.1401860407e+02 1.6362795613e+02 5.6851338360e+02 4.2243052231e+02 -1.4443942908e+03 3.9431780784e+01 2.4000000000e+03 1.5390896648e+00 8.7572447447e-01
|
||||
21 -2.5038643789e+02 6.2734133836e+04 -4.1461316079e+02 1.6422672290e+02 5.6795674927e+02 4.2243052231e+02 -1.4440517158e+03 3.9051283453e+01 2.4000000000e+03 1.5382445455e+00 8.7576576577e-01
|
||||
22 -2.5038466765e+02 6.2732800927e+04 -4.1562661742e+02 1.6524194976e+02 5.6904123785e+02 4.2243052231e+02 -1.4462735087e+03 3.9175131139e+01 2.4000000000e+03 1.5390139520e+00 8.7432432432e-01
|
||||
23 -2.5051317437e+02 6.2804347198e+04 -4.1175882751e+02 1.6124565314e+02 5.6718451759e+02 4.2243052231e+02 -1.4402728610e+03 3.8898993601e+01 2.4000000000e+03 1.5343792289e+00 8.7684872372e-01
|
||||
24 -2.5051980289e+02 6.2796605797e+04 -4.1305158265e+02 1.6253177977e+02 5.6754132115e+02 4.2243052231e+02 -1.4417001557e+03 3.8676729607e+01 2.4000000000e+03 1.5349346399e+00 8.7707019520e-01
|
||||
25 -2.5047122873e+02 6.2773325597e+04 -4.1355628420e+02 1.6308505547e+02 5.6787977627e+02 4.2243052231e+02 -1.4420173512e+03 3.8150768451e+01 2.4000000000e+03 1.5357241929e+00 8.7619932432e-01
|
||||
26 -2.5033179143e+02 6.2709811248e+04 -4.1328729804e+02 1.6295550660e+02 5.6786735459e+02 4.2243052231e+02 -1.4421352252e+03 3.8550050288e+01 2.4000000000e+03 1.5327908099e+00 8.7593468468e-01
|
||||
27 -2.5078180552e+02 6.2933985747e+04 -4.1506359003e+02 1.6428178451e+02 5.6852415218e+02 4.2243052231e+02 -1.4451966530e+03 3.9178388514e+01 2.4000000000e+03 1.5357765406e+00 8.7553490991e-01
|
||||
28 -2.5043500285e+02 6.2756841171e+04 -4.1505321900e+02 1.6461821614e+02 5.6795859212e+02 4.2243052231e+02 -1.4450736878e+03 3.9631354419e+01 2.4000000000e+03 1.5356449932e+00 8.7487237237e-01
|
||||
29 -2.5028726692e+02 6.2683171612e+04 -4.1723197928e+02 1.6694471236e+02 5.7003703630e+02 4.2243052231e+02 -1.4479055859e+03 3.8206048051e+01 2.4000000000e+03 1.5430727005e+00 8.7391328829e-01
|
||||
30 -2.5053962705e+02 6.2806949732e+04 -4.1466318439e+02 1.6412355734e+02 5.6907975985e+02 4.2243052231e+02 -1.4449439299e+03 3.8770463307e+01 2.4000000000e+03 1.5416995436e+00 8.7500938438e-01
|
||||
31 -2.5019078395e+02 6.2637209876e+04 -4.1364774283e+02 1.6345695888e+02 5.6769755499e+02 4.2243052231e+02 -1.4427955222e+03 3.9019702035e+01 2.4000000000e+03 1.5440383106e+00 8.7691816817e-01
|
||||
32 -2.5049000212e+02 6.2782527853e+04 -4.1282658642e+02 1.6233658430e+02 5.6677488802e+02 4.2243052231e+02 -1.4408989021e+03 3.8866905323e+01 2.4000000000e+03 1.5381212234e+00 8.7645457958e-01
|
||||
33 -2.5027543690e+02 6.2683694758e+04 -4.1609225987e+02 1.6581682297e+02 5.6923126333e+02 4.2243052231e+02 -1.4467008916e+03 3.8946846091e+01 2.4000000000e+03 1.5415716022e+00 8.7528153153e-01
|
||||
34 -2.5040813166e+02 6.2743799704e+04 -4.1354271349e+02 1.6313458183e+02 5.6774403571e+02 4.2243052231e+02 -1.4433322964e+03 3.9615024851e+01 2.4000000000e+03 1.5413114429e+00 8.7594594595e-01
|
||||
35 -2.5060387116e+02 6.2839011305e+04 -4.1559554590e+02 1.6499167475e+02 5.6832171188e+02 4.2243052231e+02 -1.4456691802e+03 3.9321400152e+01 2.4000000000e+03 1.5417527407e+00 8.7595720721e-01
|
||||
36 -2.5010237009e+02 6.2590666758e+04 -4.1463241540e+02 1.6453004531e+02 5.6890550298e+02 4.2243052231e+02 -1.4456411374e+03 3.9672696711e+01 2.4000000000e+03 1.5432735980e+00 8.7559684685e-01
|
||||
37 -2.5039525093e+02 6.2736961591e+04 -4.1588145472e+02 1.6548620380e+02 5.6992780870e+02 4.2243052231e+02 -1.4473297319e+03 3.9089946200e+01 2.4000000000e+03 1.5407176018e+00 8.7414039039e-01
|
||||
38 -2.5037155273e+02 6.2723247398e+04 -4.1516721361e+02 1.6479566088e+02 5.6916871030e+02 4.2243052231e+02 -1.4469155454e+03 4.0149099190e+01 2.4000000000e+03 1.5478340238e+00 8.7472597598e-01
|
||||
39 -2.5016294126e+02 6.2624006372e+04 -4.1354366298e+02 1.6338072171e+02 5.6841482243e+02 4.2243052231e+02 -1.4439564508e+03 3.9567443135e+01 2.4000000000e+03 1.5412562191e+00 8.7556306306e-01
|
||||
40 -2.5020847030e+02 6.2646073833e+04 -4.1465060340e+02 1.6444213310e+02 5.6859555608e+02 4.2243052231e+02 -1.4436659976e+03 3.7989315814e+01 2.4000000000e+03 1.5487866998e+00 8.7511636637e-01
|
||||
41 -2.5042664444e+02 6.2755391668e+04 -4.1277152211e+02 1.6234487767e+02 5.6752240062e+02 4.2243052231e+02 -1.4417649462e+03 3.9040501213e+01 2.4000000000e+03 1.5505419374e+00 8.7597972973e-01
|
||||
42 -2.5059624312e+02 6.2839193154e+04 -4.1364903250e+02 1.6305278938e+02 5.6805540941e+02 4.2243052231e+02 -1.4441373352e+03 4.0002370953e+01 2.4000000000e+03 1.5522918403e+00 8.7652027027e-01
|
||||
43 -2.5042875030e+02 6.2753653770e+04 -4.1214285975e+02 1.6171410945e+02 5.6691806037e+02 4.2243052231e+02 -1.4394617407e+03 3.7970298244e+01 2.4000000000e+03 1.5510185510e+00 8.7728415916e-01
|
||||
44 -2.5035389150e+02 6.2714912044e+04 -4.1276727134e+02 1.6241337984e+02 5.6630154620e+02 4.2243052231e+02 -1.4407305588e+03 3.9231218948e+01 2.4000000000e+03 1.5461177081e+00 8.7694256757e-01
|
||||
45 -2.5047487618e+02 6.2774253826e+04 -4.1533831301e+02 1.6486343682e+02 5.6853844307e+02 4.2243052231e+02 -1.4454320471e+03 3.9124768690e+01 2.4000000000e+03 1.5534798056e+00 8.7550487988e-01
|
||||
46 -2.5041853873e+02 6.2746212283e+04 -4.1437210137e+02 1.6395356264e+02 5.6884662472e+02 4.2243052231e+02 -1.4447224266e+03 3.9073178196e+01 2.4000000000e+03 1.5532914251e+00 8.7618806306e-01
|
||||
47 -2.5046706725e+02 6.2771307744e+04 -4.1574028784e+02 1.6527322059e+02 5.6990912585e+02 4.2243052231e+02 -1.4472110225e+03 3.9131086471e+01 2.4000000000e+03 1.5528319180e+00 8.7469969970e-01
|
||||
48 -2.5040618073e+02 6.2739708648e+04 -4.1428366671e+02 1.6387748598e+02 5.6830714221e+02 4.2243052231e+02 -1.4448237013e+03 3.9802370105e+01 2.4000000000e+03 1.5528252721e+00 8.7570570571e-01
|
||||
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|
||||
192 -2.5045529949e+02 6.2762504298e+04 -4.1491100587e+02 1.6445570638e+02 5.6853370503e+02 4.2243052231e+02 -1.4447835583e+03 3.8908325130e+01 2.4000000000e+03 1.5503464490e+00 8.7545983483e-01
|
||||
193 -2.5032755886e+02 6.2703416274e+04 -4.1425730316e+02 1.6392974429e+02 5.6923101750e+02 4.2243052231e+02 -1.4449222928e+03 3.9003449887e+01 2.4000000000e+03 1.5512682498e+00 8.7523273273e-01
|
||||
194 -2.5055360808e+02 6.2813348827e+04 -4.1496909205e+02 1.6441548397e+02 5.6824666139e+02 4.2243052231e+02 -1.4452233094e+03 3.9577033610e+01 2.4000000000e+03 1.5510905683e+00 8.7383445946e-01
|
||||
195 -2.5068520709e+02 6.2878775868e+04 -4.1246245701e+02 1.6177724992e+02 5.6690589654e+02 4.2243052231e+02 -1.4410881632e+03 3.9289287292e+01 2.4000000000e+03 1.5505930483e+00 8.7731794294e-01
|
||||
196 -2.5040548169e+02 6.2738749811e+04 -4.1516088542e+02 1.6475540373e+02 5.6893392714e+02 4.2243052231e+02 -1.4462386458e+03 3.9713310898e+01 2.4000000000e+03 1.5554881394e+00 8.7428490991e-01
|
||||
197 -2.5042232710e+02 6.2753243760e+04 -4.1439907485e+02 1.6397674775e+02 5.6854605567e+02 4.2243052231e+02 -1.4443310022e+03 3.8955349324e+01 2.4000000000e+03 1.5565878302e+00 8.7596096096e-01
|
||||
198 -2.5051401751e+02 6.2792447405e+04 -4.1273012979e+02 1.6221611228e+02 5.6708283026e+02 4.2243052231e+02 -1.4414585981e+03 3.9215115731e+01 2.4000000000e+03 1.5510376245e+00 8.7649774775e-01
|
||||
199 -2.5028494812e+02 6.2682750898e+04 -4.1356247123e+02 1.6327752311e+02 5.6839818360e+02 4.2243052231e+02 -1.4436108609e+03 3.9219683731e+01 2.4000000000e+03 1.5604065359e+00 8.7517079580e-01
|
||||
|
|
@ -1,6 +1,6 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<project id="vmc_b3lyp_noj" series="0"/>
|
||||
<project id="qmc-ref_noj" series="0"/>
|
||||
<include href="FeCO6.structure.xml"/>
|
||||
<include href="FeCO6.wfnoj.xml"/>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
|
|
@ -14,11 +14,12 @@
|
|||
</hamiltonian>
|
||||
<qmc method="vmc" move="pbyp">
|
||||
<parameter name="walkers" > 1 </parameter>
|
||||
<parameter name="blocks" > 100 </parameter>
|
||||
<parameter name="steps" > 1000 </parameter>
|
||||
<parameter name="blocks" > 200 </parameter>
|
||||
<parameter name="steps" > 100 </parameter>
|
||||
<parameter name="subSteps" > 3 </parameter>
|
||||
<parameter name="timestep" > 0.4 </parameter>
|
||||
<parameter name="timestep" > 0.1 </parameter>
|
||||
<parameter name="warmupSteps" > 50 </parameter>
|
||||
<parameter name="samples" > 160000 </parameter>
|
||||
<parameter name="samples" > 160000 </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
||||
|
|
@ -0,0 +1,433 @@
|
|||
Input file(s): vmc_b3lyp_noj.in.xml
|
||||
|
||||
=====================================================
|
||||
QMCPACK 3.4.0
|
||||
|
||||
(c) Copyright 2003- QMCPACK developers
|
||||
|
||||
Please cite:
|
||||
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
|
||||
https://doi.org/10.1088/1361-648X/aab9c3
|
||||
|
||||
Git branch: HEAD
|
||||
Last git commit: ea23ca60d73178e72bd4639677282e070a3be112
|
||||
Last git commit date: Tue Jun 26 14:08:17 2018 -0500
|
||||
Last git commit subject: New Converged Pyscf references for FeCO6
|
||||
=====================================================
|
||||
Global options
|
||||
|
||||
MPI Nodes = 512
|
||||
MPI Nodes per group = 512
|
||||
MPI Group ID = 0
|
||||
OMP_NUM_THREADS = 64
|
||||
|
||||
Precision used in this calculation, see definitions in the manual:
|
||||
Base precision = double
|
||||
Full precision = double
|
||||
|
||||
Input XML = vmc_b3lyp_noj.in.xml
|
||||
|
||||
Project = vmc_b3lyp_noj
|
||||
date = 2018-07-03 21:34:22 UTC
|
||||
host = Q02-I0-J01.vesta.itd
|
||||
|
||||
Random Number
|
||||
-------------
|
||||
Offset for the random number seeds based on time: 990
|
||||
|
||||
Range of prime numbers to use as seeds over processors and threads = 7853-398711
|
||||
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: ion0
|
||||
All the species have the same mass 1
|
||||
Particle set size: 13
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: e
|
||||
All the species have the same mass 1
|
||||
Particle set size: 74
|
||||
|
||||
Wavefunction setup:
|
||||
-------------------
|
||||
Name: psi0
|
||||
LCAO: SoaAtomicBasisSet<MultiQuintic,0>
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
|
||||
Distance table for dissimilar particles (A-B):
|
||||
source: ion0 target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
Reading BasisSet from HDF5 file:../FeCO6.orbs.h5
|
||||
<input node="atomicBasisSet" name="Gaussian" Morder="gaussian" angular="cartesian" elementType="Fe" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for Fe
|
||||
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 1 0 0
|
||||
R(n,l,m,s) 10 2 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 2 0 0
|
||||
R(n,l,m,s) 13 2 0 0
|
||||
R(n,l,m,s) 14 3 0 0
|
||||
R(n,l,m,s) 15 3 0 0
|
||||
R(n,l,m,s) 16 4 0 0
|
||||
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 15 cartesian gaussian orbitals for l= 4
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 17
|
||||
Basis size = 79
|
||||
|
||||
<input node="atomicBasisSet" name="Gaussian" Morder="gaussian" angular="cartesian" elementType="C" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for C
|
||||
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 1 0 0
|
||||
R(n,l,m,s) 4 1 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 2 0 0
|
||||
R(n,l,m,s) 7 2 0 0
|
||||
R(n,l,m,s) 8 3 0 0
|
||||
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Maximum Angular Momentum = 3
|
||||
Number of Radial functors = 9
|
||||
Basis size = 34
|
||||
|
||||
<input node="atomicBasisSet" name="Gaussian" Morder="gaussian" angular="cartesian" elementType="O" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for O
|
||||
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 1 0 0
|
||||
R(n,l,m,s) 4 1 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 2 0 0
|
||||
R(n,l,m,s) 7 2 0 0
|
||||
R(n,l,m,s) 8 3 0 0
|
||||
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Maximum Angular Momentum = 3
|
||||
Number of Radial functors = 9
|
||||
Basis size = 34
|
||||
|
||||
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Creating a determinant updet group=0 sposet=updet
|
||||
Reusing a SPO set updet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
Creating a determinant downdet group=1 sposet=downdet
|
||||
Reusing a SPO set downdet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
FermionWF = SlaterDet
|
||||
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: ion0
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named IonIon
|
||||
|
||||
ECPotential builder for pseudopotential
|
||||
|
||||
Adding pseudopotential for C
|
||||
Linear grid ri=0 rf=10 npts = 10001
|
||||
ECPComponentBuilder::buildSemiLocalAndLocal
|
||||
Assuming Hartree unit
|
||||
Number of angular momentum channels 2
|
||||
Maximum angular momentum channel 1
|
||||
Creating a Linear Grid Rmax=1.7
|
||||
Using global grid with delta = 0.001
|
||||
Making L=1 a local potential with a radial cutoff of 9.999
|
||||
Non-local pseudopotential parameters
|
||||
Maximum angular mementum = 0
|
||||
Number of non-local channels = 1
|
||||
l(0)=0
|
||||
Cutoff radius = 1.7
|
||||
Spherical grids and weights:
|
||||
1 0 0 0.08333333333
|
||||
-1 1.224646799e-16 0 0.08333333333
|
||||
0.4472135955 0.894427191 0 0.08333333333
|
||||
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
|
||||
0.4472135955 0.2763932023 0.8506508084 0.08333333333
|
||||
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
|
||||
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
|
||||
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
|
||||
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
|
||||
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
|
||||
Maximum cutoff radius 1.7
|
||||
|
||||
Adding pseudopotential for Fe
|
||||
Linear grid ri=0 rf=10 npts = 10001
|
||||
ECPComponentBuilder::buildSemiLocalAndLocal
|
||||
Assuming Hartree unit
|
||||
Number of angular momentum channels 3
|
||||
Maximum angular momentum channel 2
|
||||
Creating a Linear Grid Rmax=1.355653
|
||||
Using global grid with delta = 0.001
|
||||
Making L=2 a local potential with a radial cutoff of 9.999
|
||||
Non-local pseudopotential parameters
|
||||
Maximum angular mementum = 1
|
||||
Number of non-local channels = 2
|
||||
l(0)=0
|
||||
l(1)=1
|
||||
Cutoff radius = 1.356
|
||||
Spherical grids and weights:
|
||||
1 0 0 0.08333333333
|
||||
-1 1.224646799e-16 0 0.08333333333
|
||||
0.4472135955 0.894427191 0 0.08333333333
|
||||
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
|
||||
0.4472135955 0.2763932023 0.8506508084 0.08333333333
|
||||
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
|
||||
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
|
||||
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
|
||||
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
|
||||
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
|
||||
Maximum cutoff radius 1.356
|
||||
|
||||
Adding pseudopotential for O
|
||||
Linear grid ri=0 rf=10 npts = 10001
|
||||
ECPComponentBuilder::buildSemiLocalAndLocal
|
||||
Assuming Hartree unit
|
||||
Number of angular momentum channels 2
|
||||
Maximum angular momentum channel 1
|
||||
Creating a Linear Grid Rmax=1.31
|
||||
Using global grid with delta = 0.001
|
||||
Making L=1 a local potential with a radial cutoff of 9.999
|
||||
Non-local pseudopotential parameters
|
||||
Maximum angular mementum = 0
|
||||
Number of non-local channels = 1
|
||||
l(0)=0
|
||||
Cutoff radius = 1.31
|
||||
Spherical grids and weights:
|
||||
1 0 0 0.08333333333
|
||||
-1 1.224646799e-16 0 0.08333333333
|
||||
0.4472135955 0.894427191 0 0.08333333333
|
||||
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
|
||||
0.4472135955 0.2763932023 0.8506508084 0.08333333333
|
||||
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
|
||||
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
|
||||
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
|
||||
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
|
||||
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
|
||||
Maximum cutoff radius 1.31
|
||||
QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
|
||||
|
||||
Using NonLocalECP potential
|
||||
Maximum grid on a sphere for NonLocalECPotential: 12
|
||||
QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
|
||||
ECPotential::Rmax 9.999
|
||||
QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
|
||||
|
||||
QMCHamiltonian::add2WalkerProperty added
|
||||
5 to P::PropertyList
|
||||
0 to P::Collectables
|
||||
starting Index of the observables in P::PropertyList = 9
|
||||
ParticleSetPool::randomize
|
||||
<init source="ion0" target="e">
|
||||
</init>
|
||||
Initialization Execution time = 3.887 secs
|
||||
=========================================================
|
||||
Summary of QMC systems
|
||||
=========================================================
|
||||
ParticleSetPool has:
|
||||
|
||||
ParticleSet e : 0 39 74
|
||||
|
||||
74
|
||||
|
||||
u 1.5258666473e+00 5.4722977408e-02 4.7827153997e-01
|
||||
u -1.6235204341e-01 6.9517927260e-01 1.4319099103e+00
|
||||
u -1.5850049684e+00 5.9776436312e-02 -2.1018633901e-01
|
||||
u -7.7051097795e-01 -1.0741388707e+00 -9.0140749960e-01
|
||||
u 8.9985419468e-01 6.9838981564e-01 -1.1236185632e+00
|
||||
u 1.4108500116e+00 6.7342542969e-01 -3.4059835793e-01
|
||||
u -7.8574043398e-02 1.5200140279e+00 4.9333794449e-01
|
||||
u 9.3886575120e-01 -1.0568139888e+00 7.4945314950e-01
|
||||
u -5.9707221260e-01 3.3931912820e-01 4.9016922561e+00
|
||||
u -7.1715203329e-01 1.5738062694e-01 4.0149063627e+00
|
||||
(... and 64 more particle positions ...)
|
||||
|
||||
ParticleSet ion0 : 0 1 7 13
|
||||
|
||||
13
|
||||
|
||||
Fe 2.4566000000e-06 -1.8900000000e-07 -1.8900000000e-07
|
||||
C 6.9920000000e-06 -1.3642687800e-02 4.4230707260e+00
|
||||
O -5.6502800000e-05 -7.8540602500e-02 6.5288519205e+00
|
||||
C 4.3520243988e+00 -2.5889200000e-05 -2.5511300000e-05
|
||||
O 6.4595484876e+00 -3.2125300000e-05 -3.1747400000e-05
|
||||
C -4.3520157061e+00 2.5133400000e-05 2.4755400000e-05
|
||||
O -6.4595397949e+00 3.1558400000e-05 3.1180500000e-05
|
||||
C -3.5905000000e-06 1.3643065700e-02 -4.4230705371e+00
|
||||
O 4.7243100000e-05 7.8541169400e-02 -6.5288515426e+00
|
||||
C -5.2912000000e-06 -4.4162633661e+00 1.2432696200e-02
|
||||
(... and 3 more particle positions ...)
|
||||
|
||||
Hamiltonian h0
|
||||
Kinetic Kinetic energy
|
||||
ElecElec CoulombAA source/target e
|
||||
|
||||
IonIon CoulombAA source/target ion0
|
||||
|
||||
LocalECP LocalECPotential: ion0
|
||||
NonLocalECP NonLocalECPotential: ion0
|
||||
|
||||
=========================================================
|
||||
Start VMCSingleOMP
|
||||
File Root vmc_b3lyp_noj.s000 append = no
|
||||
=========================================================
|
||||
Adding 64 walkers to 0 existing sets
|
||||
Total number of walkers: 3.2768000000e+04
|
||||
Total weight: 3.2768000000e+04
|
||||
Resetting Properties of the walkers 1 x 14
|
||||
|
||||
<vmc function="put">
|
||||
qmc_counter=0 my_counter=0
|
||||
time step = 1.0000000000e-01
|
||||
blocks = 200
|
||||
steps = 100
|
||||
substeps = 3
|
||||
current = 0
|
||||
target samples = 1.6000000000e+05
|
||||
walkers/mpi = 64
|
||||
|
||||
stepsbetweensamples = 4000
|
||||
<parameter name="blocks" condition="int">200</parameter>
|
||||
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
||||
<parameter name="check_properties" condition="int">100</parameter>
|
||||
<parameter name="checkproperties" condition="int">100</parameter>
|
||||
<parameter name="current" condition="int">0</parameter>
|
||||
<parameter name="dmcwalkersperthread" condition="real">5.0000000000e+00</parameter>
|
||||
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
||||
<parameter name="record_configs" condition="int">0</parameter>
|
||||
<parameter name="record_walkers" condition="int">4000</parameter>
|
||||
<parameter name="recordconfigs" condition="int">0</parameter>
|
||||
<parameter name="recordwalkers" condition="int">4000</parameter>
|
||||
<parameter name="rewind" condition="int">0</parameter>
|
||||
<parameter name="samples" condition="real">1.6000000000e+05</parameter>
|
||||
<parameter name="samplesperthread" condition="real">5.0000000000e+00</parameter>
|
||||
<parameter name="steps" condition="int">100</parameter>
|
||||
<parameter name="stepsbetweensamples" condition="int">4000</parameter>
|
||||
<parameter name="store_configs" condition="int">0</parameter>
|
||||
<parameter name="storeconfigs" condition="int">0</parameter>
|
||||
<parameter name="sub_steps" condition="int">3</parameter>
|
||||
<parameter name="substeps" condition="int">3</parameter>
|
||||
<parameter name="tau" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="time_step" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="timestep" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="use_drift" condition="string">yes</parameter>
|
||||
<parameter name="usedrift" condition="string">yes</parameter>
|
||||
<parameter name="walkers" condition="int">64</parameter>
|
||||
<parameter name="warmup_steps" condition="int">50</parameter>
|
||||
<parameter name="warmupsteps" condition="int">50</parameter>
|
||||
DumpConfig==false Nothing (configurations, state) will be saved.
|
||||
Walker Samples are dumped every 4000 steps.
|
||||
</vmc>
|
||||
Adding a default LocalEnergyEstimator for the MainEstimator
|
||||
CloneManager::makeClones makes 64 clones for W/Psi/H.
|
||||
Cloning methods for both Psi and H are used
|
||||
===== Memory Usage before cloning =====
|
||||
Allocated heap: 27.35 MB, avail. heap: 16228.63 MB
|
||||
Allocated stack: 0.02 MB, avail. stack: 16228.63 MB
|
||||
==================================================
|
||||
===== Memory Usage after cloning =====
|
||||
Allocated heap: 1040.00 MB, avail. heap: 15215.98 MB
|
||||
Allocated stack: 0.02 MB, avail. stack: 15215.98 MB
|
||||
==================================================
|
||||
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
|
||||
|
||||
Using Particle by Particle moves
|
||||
Walker moves with drift
|
||||
Total Sample Size =163840
|
||||
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
|
||||
Using Locality Approximation
|
||||
===== Memory Usage after the buffer registration =====
|
||||
Allocated heap: 1040.00 MB, avail. heap: 15215.98 MB
|
||||
Allocated stack: 0.02 MB, avail. stack: 15215.98 MB
|
||||
==================================================
|
||||
Anonymous Buffer size per walker : 114368 Bytes.
|
||||
MEMORY increase 6 MB VMCSingleOMP::resetRun
|
||||
====================================================
|
||||
SimpleFixedNodeBranch::finalize after a VMC block
|
||||
QMC counter = 0
|
||||
time step = 0.1
|
||||
reference energy = -250.477
|
||||
reference variance = 38.3319
|
||||
====================================================
|
||||
QMC Execution time = 5.3101e+03 secs
|
||||
Total Execution time = 5.3101e+03 secs
|
||||
|
||||
=========================================================
|
||||
A new xml input file : vmc_b3lyp_noj.s000.cont.xml
|
||||
|
|
@ -0,0 +1,201 @@
|
|||
# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP BlockWeight BlockCPU AcceptRatio
|
||||
0 -2.5042899440e+02 6.2754045968e+04 -4.1430002712e+02 1.6387103273e+02 5.6868156732e+02 4.2243052231e+02 -1.4445320256e+03 3.9119908866e+01 3.2768000000e+06 2.5531150939e+01 8.7571957425e-01
|
||||
1 -2.5043924136e+02 6.2758777210e+04 -4.1430249440e+02 1.6386325304e+02 5.6864075638e+02 4.2243052231e+02 -1.4444973431e+03 3.9123570029e+01 3.2768000000e+06 2.5532678124e+01 8.7572129533e-01
|
||||
2 -2.5043261153e+02 6.2755680194e+04 -4.1430030520e+02 1.6386769367e+02 5.6866107883e+02 4.2243052231e+02 -1.4445013168e+03 3.9109410467e+01 3.2768000000e+06 2.5530738654e+01 8.7571571419e-01
|
||||
3 -2.5043265795e+02 6.2755641773e+04 -4.1431831836e+02 1.6388566040e+02 5.6863471654e+02 4.2243052231e+02 -1.4445183849e+03 3.9134827653e+01 3.2768000000e+06 2.5533630374e+01 8.7572931376e-01
|
||||
4 -2.5043685048e+02 6.2758333134e+04 -4.1428724481e+02 1.6385039433e+02 5.6859013278e+02 4.2243052231e+02 -1.4444202372e+03 3.9112337259e+01 3.2768000000e+06 2.5533695137e+01 8.7574594721e-01
|
||||
5 -2.5043085463e+02 6.2755421839e+04 -4.1425266527e+02 1.6382181064e+02 5.6858878963e+02 4.2243052231e+02 -1.4443619665e+03 3.9089989298e+01 3.2768000000e+06 2.5532245181e+01 8.7576419865e-01
|
||||
6 -2.5043620874e+02 6.2758067375e+04 -4.1429468028e+02 1.6385847154e+02 5.6861972538e+02 4.2243052231e+02 -1.4444578911e+03 3.9112963159e+01 3.2768000000e+06 2.5531558642e+01 8.7574258203e-01
|
||||
7 -2.5042888799e+02 6.2753944612e+04 -4.1428885482e+02 1.6385996682e+02 5.6860084797e+02 4.2243052231e+02 -1.4444303322e+03 3.9110107070e+01 3.2768000000e+06 2.5531380756e+01 8.7574625239e-01
|
||||
8 -2.5044169018e+02 6.2760555154e+04 -4.1424788122e+02 1.6380619104e+02 5.6854562165e+02 4.2243052231e+02 -1.4443243141e+03 3.9100288883e+01 3.2768000000e+06 2.5531364290e+01 8.7577241502e-01
|
||||
9 -2.5044050338e+02 6.2759730458e+04 -4.1429445167e+02 1.6385394829e+02 5.6862495460e+02 4.2243052231e+02 -1.4445059452e+03 3.9156016597e+01 3.2768000000e+06 2.5533263455e+01 8.7573098260e-01
|
||||
10 -2.5043058654e+02 6.2754603928e+04 -4.1422890561e+02 1.6379831907e+02 5.6861624691e+02 4.2243052231e+02 -1.4443926140e+03 3.9116939133e+01 3.2768000000e+06 2.5531868983e+01 8.7575945193e-01
|
||||
11 -2.5043092754e+02 6.2755880854e+04 -4.1425212573e+02 1.6382119819e+02 5.6858233184e+02 4.2243052231e+02 -1.4443761009e+03 3.9111121033e+01 3.2768000000e+06 2.5532558611e+01 8.7574784700e-01
|
||||
12 -2.5042937135e+02 6.2754032206e+04 -4.1425785737e+02 1.6382848602e+02 5.6863283981e+02 4.2243052231e+02 -1.4444441722e+03 3.9122952719e+01 3.2768000000e+06 2.5532151298e+01 8.7575997430e-01
|
||||
13 -2.5043495329e+02 6.2757515718e+04 -4.1424082740e+02 1.6380587411e+02 5.6857473861e+02 4.2243052231e+02 -1.4443636019e+03 3.9117513557e+01 3.2768000000e+06 2.5532315696e+01 8.7575036676e-01
|
||||
14 -2.5042743629e+02 6.2754545172e+04 -4.1430346167e+02 1.6387602537e+02 5.6863691760e+02 4.2243052231e+02 -1.4444779899e+03 3.9107088308e+01 3.2768000000e+06 2.5532589942e+01 8.7571451823e-01
|
||||
15 -2.5044278707e+02 6.2760512452e+04 -4.1430769634e+02 1.6386490928e+02 5.6860697343e+02 4.2243052231e+02 -1.4444533312e+03 3.9108139091e+01 3.2768000000e+06 2.5531230149e+01 8.7574131734e-01
|
||||
16 -2.5043410486e+02 6.2756218981e+04 -4.1427008930e+02 1.6383598444e+02 5.6858565657e+02 4.2243052231e+02 -1.4443988546e+03 3.9112586380e+01 3.2768000000e+06 2.5530971448e+01 8.7574453268e-01
|
||||
17 -2.5042925185e+02 6.2754214062e+04 -4.1426096779e+02 1.6383171594e+02 5.6861539211e+02 4.2243052231e+02 -1.4444317077e+03 3.9124825452e+01 3.2768000000e+06 2.5532412782e+01 8.7574015849e-01
|
||||
18 -2.5043190460e+02 6.2755415944e+04 -4.1422704953e+02 1.6379514493e+02 5.6857510848e+02 4.2243052231e+02 -1.4443448239e+03 3.9112143552e+01 3.2768000000e+06 2.5531869201e+01 8.7575172356e-01
|
||||
19 -2.5043215977e+02 6.2755552861e+04 -4.1424825297e+02 1.6381609320e+02 5.6859410617e+02 4.2243052231e+02 -1.4443753384e+03 3.9102456964e+01 3.2768000000e+06 2.5532961543e+01 8.7576695073e-01
|
||||
20 -2.5043437743e+02 6.2756651629e+04 -4.1432193120e+02 1.6388755376e+02 5.6860761702e+02 4.2243052231e+02 -1.4444828812e+03 3.9122810660e+01 3.2768000000e+06 2.5529645754e+01 8.7570676649e-01
|
||||
21 -2.5042599326e+02 6.2752505982e+04 -4.1431055227e+02 1.6388455901e+02 5.6862396256e+02 4.2243052231e+02 -1.4444755642e+03 3.9110527111e+01 3.2768000000e+06 2.5533600881e+01 8.7574481724e-01
|
||||
22 -2.5043574231e+02 6.2757574722e+04 -4.1423783528e+02 1.6380209297e+02 5.6858888613e+02 4.2243052231e+02 -1.4443630630e+03 3.9105819285e+01 3.2768000000e+06 2.5529349352e+01 8.7573925259e-01
|
||||
23 -2.5043795390e+02 6.2758024449e+04 -4.1429008223e+02 1.6385212834e+02 5.6859699873e+02 4.2243052231e+02 -1.4444302661e+03 3.9112662858e+01 3.2768000000e+06 2.5531480327e+01 8.7575044787e-01
|
||||
24 -2.5043663400e+02 6.2757656016e+04 -4.1429695206e+02 1.6386031806e+02 5.6861006281e+02 4.2243052231e+02 -1.4444608590e+03 3.9123321852e+01 3.2768000000e+06 2.5531451847e+01 8.7574611492e-01
|
||||
25 -2.5043719923e+02 6.2758184614e+04 -4.1428531458e+02 1.6384811535e+02 5.6860269943e+02 4.2243052231e+02 -1.4444347916e+03 3.9116255315e+01 3.2768000000e+06 2.5532964874e+01 8.7573145136e-01
|
||||
26 -2.5043751649e+02 6.2758169946e+04 -4.1433008422e+02 1.6389256773e+02 5.6861859459e+02 4.2243052231e+02 -1.4444835830e+03 3.9104381936e+01 3.2768000000e+06 2.5529995449e+01 8.7574307691e-01
|
||||
27 -2.5044139762e+02 6.2759681064e+04 -4.1422200420e+02 1.6378060658e+02 5.6855764287e+02 4.2243052231e+02 -1.4443100020e+03 3.9099832636e+01 3.2768000000e+06 2.5530356633e+01 8.7576275800e-01
|
||||
28 -2.5043621897e+02 6.2757290356e+04 -4.1430100872e+02 1.6386478975e+02 5.6860722057e+02 4.2243052231e+02 -1.4444396483e+03 3.9100896734e+01 3.2768000000e+06 2.5532192055e+01 8.7573406460e-01
|
||||
29 -2.5043595697e+02 6.2757458075e+04 -4.1431419610e+02 1.6387823913e+02 5.6861025033e+02 4.2243052231e+02 -1.4444864920e+03 3.9131523219e+01 3.2768000000e+06 2.5532201015e+01 8.7571385564e-01
|
||||
30 -2.5043599871e+02 6.2757394406e+04 -4.1425034408e+02 1.6381434537e+02 5.6857285016e+02 4.2243052231e+02 -1.4443408229e+03 3.9087106374e+01 3.2768000000e+06 2.5530144652e+01 8.7577902304e-01
|
||||
31 -2.5043196309e+02 6.2755742000e+04 -4.1428567818e+02 1.6385371510e+02 5.6860733275e+02 4.2243052231e+02 -1.4444152927e+03 3.9091759469e+01 3.2768000000e+06 2.5531621315e+01 8.7573966911e-01
|
||||
32 -2.5044630390e+02 6.2762611332e+04 -4.1429546639e+02 1.6384916250e+02 5.6856460675e+02 4.2243052231e+02 -1.4444146130e+03 3.9124017535e+01 3.2768000000e+06 2.5531473042e+01 8.7573513134e-01
|
||||
33 -2.5043018963e+02 6.2754310169e+04 -4.1430968049e+02 1.6387949086e+02 5.6861457827e+02 4.2243052231e+02 -1.4444831920e+03 3.9128410907e+01 3.2768000000e+06 2.5533652384e+01 8.7574080596e-01
|
||||
34 -2.5043034821e+02 6.2754729918e+04 -4.1425975221e+02 1.6382940400e+02 5.6858997462e+02 4.2243052231e+02 -1.4443856753e+03 3.9105426206e+01 3.2768000000e+06 2.5531842152e+01 8.7574974954e-01
|
||||
35 -2.5043223747e+02 6.2755953201e+04 -4.1430301715e+02 1.6387077968e+02 5.6862717239e+02 4.2243052231e+02 -1.4444622997e+03 3.9101587852e+01 3.2768000000e+06 2.5530657391e+01 8.7572552380e-01
|
||||
36 -2.5043679263e+02 6.2757759080e+04 -4.1430998790e+02 1.6387319528e+02 5.6861204821e+02 4.2243052231e+02 -1.4444742077e+03 3.9121649261e+01 3.2768000000e+06 2.5532821095e+01 8.7571967735e-01
|
||||
37 -2.5043554345e+02 6.2757162971e+04 -4.1428678970e+02 1.6385124624e+02 5.6858563411e+02 4.2243052231e+02 -1.4444140734e+03 3.9111127240e+01 3.2768000000e+06 2.5531700695e+01 8.7571564408e-01
|
||||
38 -2.5043340267e+02 6.2757732280e+04 -4.1427603392e+02 1.6384263125e+02 5.6860390746e+02 4.2243052231e+02 -1.4444361657e+03 3.9125702054e+01 3.2768000000e+06 2.5532038806e+01 8.7573461859e-01
|
||||
39 -2.5042900147e+02 6.2753841474e+04 -4.1423144405e+02 1.6380244259e+02 5.6860145839e+02 4.2243052231e+02 -1.4443888779e+03 3.9125453197e+01 3.2768000000e+06 2.5531032242e+01 8.7574687374e-01
|
||||
40 -2.5043426185e+02 6.2757063445e+04 -4.1424982276e+02 1.6381556091e+02 5.6860441212e+02 4.2243052231e+02 -1.4443984399e+03 3.9113682754e+01 3.2768000000e+06 2.5532507461e+01 8.7573325767e-01
|
||||
41 -2.5043690198e+02 6.2757660873e+04 -4.1424559979e+02 1.6380869781e+02 5.6857381246e+02 4.2243052231e+02 -1.4443584375e+03 3.9108502896e+01 3.2768000000e+06 2.5532367081e+01 8.7577945056e-01
|
||||
42 -2.5043886604e+02 6.2758754458e+04 -4.1427670098e+02 1.6383783495e+02 5.6860755031e+02 4.2243052231e+02 -1.4444090150e+03 3.9094241359e+01 3.2768000000e+06 2.5532569065e+01 8.7572537396e-01
|
||||
43 -2.5043617662e+02 6.2757712970e+04 -4.1429021697e+02 1.6385404035e+02 5.6858622006e+02 4.2243052231e+02 -1.4444325374e+03 3.9125578054e+01 3.2768000000e+06 2.5532234814e+01 8.7574041281e-01
|
||||
44 -2.5043575281e+02 6.2757220675e+04 -4.1433716377e+02 1.6390141096e+02 5.6864623554e+02 4.2243052231e+02 -1.4445015007e+03 3.9087579072e+01 3.2768000000e+06 2.5533235146e+01 8.7573303223e-01
|
||||
45 -2.5043926229e+02 6.2758944249e+04 -4.1425503146e+02 1.6381576917e+02 5.6857999140e+02 4.2243052231e+02 -1.4443730372e+03 3.9107492046e+01 3.2768000000e+06 2.5531545350e+01 8.7576699334e-01
|
||||
46 -2.5043677586e+02 6.2757678947e+04 -4.1426418057e+02 1.6382740471e+02 5.6859679970e+02 4.2243052231e+02 -1.4444234036e+03 3.9131901026e+01 3.2768000000e+06 2.5533283473e+01 8.7576334773e-01
|
||||
47 -2.5043499955e+02 6.2756732070e+04 -4.1428154947e+02 1.6384654992e+02 5.6857318165e+02 4.2243052231e+02 -1.4444104816e+03 3.9125228122e+01 3.2768000000e+06 2.5534101429e+01 8.7574369688e-01
|
||||
48 -2.5044102683e+02 6.2759801171e+04 -4.1422528401e+02 1.6378425719e+02 5.6855526080e+02 4.2243052231e+02 -1.4443291524e+03 3.9118085320e+01 3.2768000000e+06 2.5530764738e+01 8.7575973923e-01
|
||||
49 -2.5044026370e+02 6.2759545635e+04 -4.1429188395e+02 1.6385162025e+02 5.6857867789e+02 4.2243052231e+02 -1.4444284878e+03 3.9127403632e+01 3.2768000000e+06 2.5530782380e+01 8.7574678576e-01
|
||||
50 -2.5043472768e+02 6.2756763383e+04 -4.1431310819e+02 1.6387838050e+02 5.6862234330e+02 4.2243052231e+02 -1.4444894100e+03 3.9123436210e+01 3.2768000000e+06 2.5531066501e+01 8.7571922783e-01
|
||||
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|
||||
195 -2.5043449365e+02 6.2756887984e+04 -4.1427289367e+02 1.6383840003e+02 5.6857887716e+02 4.2243052231e+02 -1.4443912131e+03 3.9108919965e+01 3.2768000000e+06 2.5531019073e+01 8.7571651699e-01
|
||||
196 -2.5043852142e+02 6.2758300650e+04 -4.1427092753e+02 1.6383240611e+02 5.6858628727e+02 4.2243052231e+02 -1.4444061993e+03 3.9118462200e+01 3.2768000000e+06 2.5531555230e+01 8.7574381648e-01
|
||||
197 -2.5043480346e+02 6.2756910353e+04 -4.1429920995e+02 1.6386440648e+02 5.6860394980e+02 4.2243052231e+02 -1.4444463609e+03 3.9112678874e+01 3.2768000000e+06 2.5530699219e+01 8.7573058670e-01
|
||||
198 -2.5042882965e+02 6.2753624176e+04 -4.1427695468e+02 1.6384812503e+02 5.6860978641e+02 4.2243052231e+02 -1.4444615854e+03 3.9144321993e+01 3.2768000000e+06 2.5532369816e+01 8.7573264045e-01
|
||||
199 -2.5043579130e+02 6.2757149437e+04 -4.1428546499e+02 1.6384967369e+02 5.6859891501e+02 4.2243052231e+02 -1.4444307067e+03 3.9115804416e+01 3.2768000000e+06 2.5531218366e+01 8.7575011795e-01
|
||||
|
|
@ -0,0 +1,433 @@
|
|||
Input file(s): vmc_b3lyp_noj.in.xml
|
||||
|
||||
=====================================================
|
||||
QMCPACK 3.4.0
|
||||
|
||||
(c) Copyright 2003- QMCPACK developers
|
||||
|
||||
Please cite:
|
||||
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
|
||||
https://doi.org/10.1088/1361-648X/aab9c3
|
||||
|
||||
Git branch: HEAD
|
||||
Last git commit: ea23ca60d73178e72bd4639677282e070a3be112-dirty
|
||||
Last git commit date: Tue Jun 26 14:08:17 2018 -0500
|
||||
Last git commit subject: New Converged Pyscf references for FeCO6
|
||||
=====================================================
|
||||
Global options
|
||||
|
||||
MPI Nodes = 1
|
||||
MPI Nodes per group = 1
|
||||
MPI Group ID = 0
|
||||
OMP_NUM_THREADS = 16
|
||||
|
||||
Precision used in this calculation, see definitions in the manual:
|
||||
Base precision = double
|
||||
Full precision = double
|
||||
|
||||
Input XML = vmc_b3lyp_noj.in.xml
|
||||
|
||||
Project = vmc_b3lyp_noj
|
||||
date = 2018-07-05 08:25:44 CDT
|
||||
host = beboplogin2
|
||||
|
||||
Random Number
|
||||
-------------
|
||||
Offset for the random number seeds based on time: 88
|
||||
|
||||
Range of prime numbers to use as seeds over processors and threads = 463-577
|
||||
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: ion0
|
||||
All the species have the same mass 1
|
||||
Particle set size: 13
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: e
|
||||
All the species have the same mass 1
|
||||
Particle set size: 74
|
||||
|
||||
Wavefunction setup:
|
||||
-------------------
|
||||
Name: psi0
|
||||
LCAO: SoaAtomicBasisSet<MultiQuintic,0>
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
|
||||
Distance table for dissimilar particles (A-B):
|
||||
source: ion0 target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
Reading BasisSet from HDF5 file:../FeCO6.orbs.h5
|
||||
<input node="atomicBasisSet" name="Gaussian" Morder="gaussian" angular="cartesian" elementType="Fe" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for Fe
|
||||
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 1 0 0
|
||||
R(n,l,m,s) 10 2 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 2 0 0
|
||||
R(n,l,m,s) 13 2 0 0
|
||||
R(n,l,m,s) 14 3 0 0
|
||||
R(n,l,m,s) 15 3 0 0
|
||||
R(n,l,m,s) 16 4 0 0
|
||||
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 15 cartesian gaussian orbitals for l= 4
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 17
|
||||
Basis size = 79
|
||||
|
||||
<input node="atomicBasisSet" name="Gaussian" Morder="gaussian" angular="cartesian" elementType="C" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for C
|
||||
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 1 0 0
|
||||
R(n,l,m,s) 4 1 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 2 0 0
|
||||
R(n,l,m,s) 7 2 0 0
|
||||
R(n,l,m,s) 8 3 0 0
|
||||
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Maximum Angular Momentum = 3
|
||||
Number of Radial functors = 9
|
||||
Basis size = 34
|
||||
|
||||
<input node="atomicBasisSet" name="Gaussian" Morder="gaussian" angular="cartesian" elementType="O" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for O
|
||||
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 1 0 0
|
||||
R(n,l,m,s) 4 1 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 2 0 0
|
||||
R(n,l,m,s) 7 2 0 0
|
||||
R(n,l,m,s) 8 3 0 0
|
||||
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Maximum Angular Momentum = 3
|
||||
Number of Radial functors = 9
|
||||
Basis size = 34
|
||||
|
||||
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Creating a determinant updet group=0 sposet=updet
|
||||
Reusing a SPO set updet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
Creating a determinant downdet group=1 sposet=downdet
|
||||
Reusing a SPO set downdet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
FermionWF = SlaterDet
|
||||
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: ion0
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named IonIon
|
||||
|
||||
ECPotential builder for pseudopotential
|
||||
|
||||
Adding pseudopotential for C
|
||||
Linear grid ri=0 rf=10 npts = 10001
|
||||
ECPComponentBuilder::buildSemiLocalAndLocal
|
||||
Assuming Hartree unit
|
||||
Number of angular momentum channels 2
|
||||
Maximum angular momentum channel 1
|
||||
Creating a Linear Grid Rmax=1.7
|
||||
Using global grid with delta = 0.001
|
||||
Making L=1 a local potential with a radial cutoff of 9.999
|
||||
Non-local pseudopotential parameters
|
||||
Maximum angular mementum = 0
|
||||
Number of non-local channels = 1
|
||||
l(0)=0
|
||||
Cutoff radius = 1.7
|
||||
Spherical grids and weights:
|
||||
1 0 0 0.08333333333
|
||||
-1 1.224646799e-16 0 0.08333333333
|
||||
0.4472135955 0.894427191 0 0.08333333333
|
||||
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
|
||||
0.4472135955 0.2763932023 0.8506508084 0.08333333333
|
||||
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
|
||||
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
|
||||
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
|
||||
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
|
||||
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
|
||||
Maximum cutoff radius 1.7
|
||||
|
||||
Adding pseudopotential for Fe
|
||||
Linear grid ri=0 rf=10 npts = 10001
|
||||
ECPComponentBuilder::buildSemiLocalAndLocal
|
||||
Assuming Hartree unit
|
||||
Number of angular momentum channels 3
|
||||
Maximum angular momentum channel 2
|
||||
Creating a Linear Grid Rmax=1.355653
|
||||
Using global grid with delta = 0.001
|
||||
Making L=2 a local potential with a radial cutoff of 9.999
|
||||
Non-local pseudopotential parameters
|
||||
Maximum angular mementum = 1
|
||||
Number of non-local channels = 2
|
||||
l(0)=0
|
||||
l(1)=1
|
||||
Cutoff radius = 1.356
|
||||
Spherical grids and weights:
|
||||
1 0 0 0.08333333333
|
||||
-1 1.224646799e-16 0 0.08333333333
|
||||
0.4472135955 0.894427191 0 0.08333333333
|
||||
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
|
||||
0.4472135955 0.2763932023 0.8506508084 0.08333333333
|
||||
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
|
||||
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
|
||||
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
|
||||
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
|
||||
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
|
||||
Maximum cutoff radius 1.356
|
||||
|
||||
Adding pseudopotential for O
|
||||
Linear grid ri=0 rf=10 npts = 10001
|
||||
ECPComponentBuilder::buildSemiLocalAndLocal
|
||||
Assuming Hartree unit
|
||||
Number of angular momentum channels 2
|
||||
Maximum angular momentum channel 1
|
||||
Creating a Linear Grid Rmax=1.31
|
||||
Using global grid with delta = 0.001
|
||||
Making L=1 a local potential with a radial cutoff of 9.999
|
||||
Non-local pseudopotential parameters
|
||||
Maximum angular mementum = 0
|
||||
Number of non-local channels = 1
|
||||
l(0)=0
|
||||
Cutoff radius = 1.31
|
||||
Spherical grids and weights:
|
||||
1 0 0 0.08333333333
|
||||
-1 1.224646799e-16 0 0.08333333333
|
||||
0.4472135955 0.894427191 0 0.08333333333
|
||||
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
|
||||
0.4472135955 0.2763932023 0.8506508084 0.08333333333
|
||||
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
|
||||
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
|
||||
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
|
||||
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
|
||||
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
|
||||
Maximum cutoff radius 1.31
|
||||
QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
|
||||
|
||||
Using NonLocalECP potential
|
||||
Maximum grid on a sphere for NonLocalECPotential: 12
|
||||
QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
|
||||
ECPotential::Rmax 9.999
|
||||
QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
|
||||
|
||||
QMCHamiltonian::add2WalkerProperty added
|
||||
5 to P::PropertyList
|
||||
0 to P::Collectables
|
||||
starting Index of the observables in P::PropertyList = 9
|
||||
ParticleSetPool::randomize
|
||||
<init source="ion0" target="e">
|
||||
</init>
|
||||
Initialization Execution time = 0.3232 secs
|
||||
=========================================================
|
||||
Summary of QMC systems
|
||||
=========================================================
|
||||
ParticleSetPool has:
|
||||
|
||||
ParticleSet e : 0 39 74
|
||||
|
||||
74
|
||||
|
||||
u 6.9225197227e-01 -1.1059981947e+00 -9.2604501477e-01
|
||||
u -1.1045022391e+00 8.9323554071e-01 -7.3634203105e-01
|
||||
u 1.4593427886e+00 -6.0122393382e-01 -2.6240408391e-01
|
||||
u -2.9888874216e-01 -1.2046638265e+00 -1.0096781435e+00
|
||||
u -9.8500072290e-01 -6.5680422568e-01 -1.0762795179e+00
|
||||
u -1.4910881338e+00 9.3177245287e-02 -5.7268406072e-01
|
||||
u 3.0585046322e-02 1.4335144727e+00 -7.1000048476e-01
|
||||
u -1.0182676547e+00 -1.0405885397e+00 6.6355226927e-01
|
||||
u -5.4857774916e-01 -2.9968490780e-01 4.9952584743e+00
|
||||
u -8.3359309696e-01 9.7095757107e-02 4.3681883272e+00
|
||||
(... and 64 more particle positions ...)
|
||||
|
||||
ParticleSet ion0 : 0 1 7 13
|
||||
|
||||
13
|
||||
|
||||
Fe 2.4566000000e-06 -1.8900000000e-07 -1.8900000000e-07
|
||||
C 6.9920000000e-06 -1.3642687800e-02 4.4230707260e+00
|
||||
O -5.6502800000e-05 -7.8540602500e-02 6.5288519205e+00
|
||||
C 4.3520243988e+00 -2.5889200000e-05 -2.5511300000e-05
|
||||
O 6.4595484876e+00 -3.2125300000e-05 -3.1747400000e-05
|
||||
C -4.3520157061e+00 2.5133400000e-05 2.4755400000e-05
|
||||
O -6.4595397949e+00 3.1558400000e-05 3.1180500000e-05
|
||||
C -3.5905000000e-06 1.3643065700e-02 -4.4230705371e+00
|
||||
O 4.7243100000e-05 7.8541169400e-02 -6.5288515426e+00
|
||||
C -5.2912000000e-06 -4.4162633661e+00 1.2432696200e-02
|
||||
(... and 3 more particle positions ...)
|
||||
|
||||
Hamiltonian h0
|
||||
Kinetic Kinetic energy
|
||||
ElecElec CoulombAA source/target e
|
||||
|
||||
IonIon CoulombAA source/target ion0
|
||||
|
||||
LocalECP LocalECPotential: ion0
|
||||
NonLocalECP NonLocalECPotential: ion0
|
||||
|
||||
=========================================================
|
||||
Start VMCSingleOMP
|
||||
File Root vmc_b3lyp_noj.s000 append = no
|
||||
=========================================================
|
||||
Adding 16 walkers to 0 existing sets
|
||||
Total number of walkers: 1.6000000000e+01
|
||||
Total weight: 1.6000000000e+01
|
||||
Resetting Properties of the walkers 1 x 14
|
||||
|
||||
<vmc function="put">
|
||||
qmc_counter=0 my_counter=0
|
||||
time step = 1.0000000000e-01
|
||||
blocks = 200
|
||||
steps = 15
|
||||
substeps = 3
|
||||
current = 0
|
||||
target samples = 1.6000000000e+04
|
||||
walkers/mpi = 16
|
||||
|
||||
stepsbetweensamples = 3
|
||||
<parameter name="blocks" condition="int">200</parameter>
|
||||
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
||||
<parameter name="check_properties" condition="int">100</parameter>
|
||||
<parameter name="checkproperties" condition="int">100</parameter>
|
||||
<parameter name="current" condition="int">0</parameter>
|
||||
<parameter name="dmcwalkersperthread" condition="real">1.0000000000e+03</parameter>
|
||||
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
||||
<parameter name="record_configs" condition="int">0</parameter>
|
||||
<parameter name="record_walkers" condition="int">3</parameter>
|
||||
<parameter name="recordconfigs" condition="int">0</parameter>
|
||||
<parameter name="recordwalkers" condition="int">3</parameter>
|
||||
<parameter name="rewind" condition="int">0</parameter>
|
||||
<parameter name="samples" condition="real">1.6000000000e+04</parameter>
|
||||
<parameter name="samplesperthread" condition="real">1.0000000000e+03</parameter>
|
||||
<parameter name="steps" condition="int">15</parameter>
|
||||
<parameter name="stepsbetweensamples" condition="int">3</parameter>
|
||||
<parameter name="store_configs" condition="int">0</parameter>
|
||||
<parameter name="storeconfigs" condition="int">0</parameter>
|
||||
<parameter name="sub_steps" condition="int">3</parameter>
|
||||
<parameter name="substeps" condition="int">3</parameter>
|
||||
<parameter name="tau" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="time_step" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="timestep" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="use_drift" condition="string">yes</parameter>
|
||||
<parameter name="usedrift" condition="string">yes</parameter>
|
||||
<parameter name="walkers" condition="int">16</parameter>
|
||||
<parameter name="warmup_steps" condition="int">50</parameter>
|
||||
<parameter name="warmupsteps" condition="int">50</parameter>
|
||||
DumpConfig==false Nothing (configurations, state) will be saved.
|
||||
Walker Samples are dumped every 3 steps.
|
||||
</vmc>
|
||||
Adding a default LocalEnergyEstimator for the MainEstimator
|
||||
CloneManager::makeClones makes 16 clones for W/Psi/H.
|
||||
Cloning methods for both Psi and H are used
|
||||
===== Memory Usage before cloning =====
|
||||
Available memory on node 0, free + buffers : 117965 MB
|
||||
Memory footprint by rank 0 on node 0 : 68 MB
|
||||
==================================================
|
||||
===== Memory Usage after cloning =====
|
||||
Available memory on node 0, free + buffers : 117949 MB
|
||||
Memory footprint by rank 0 on node 0 : 88 MB
|
||||
==================================================
|
||||
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
||||
|
||||
Using Particle by Particle moves
|
||||
Walker moves with drift
|
||||
Total Sample Size =16000
|
||||
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
||||
Using Locality Approximation
|
||||
===== Memory Usage after the buffer registration =====
|
||||
Available memory on node 0, free + buffers : 117880 MB
|
||||
Memory footprint by rank 0 on node 0 : 159 MB
|
||||
==================================================
|
||||
Anonymous Buffer size per walker : 114368 Bytes.
|
||||
MEMORY increase 1 MB VMCSingleOMP::resetRun
|
||||
====================================================
|
||||
SimpleFixedNodeBranch::finalize after a VMC block
|
||||
QMC counter = 0
|
||||
time step = 0.1
|
||||
reference energy = -247.64
|
||||
reference variance = 46.5487
|
||||
====================================================
|
||||
QMC Execution time = 3.4230e+01 secs
|
||||
Total Execution time = 3.4234e+01 secs
|
||||
|
||||
=========================================================
|
||||
A new xml input file : vmc_b3lyp_noj.s000.cont.xml
|
||||
|
|
@ -0,0 +1,201 @@
|
|||
# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP BlockWeight BlockCPU AcceptRatio
|
||||
0 -2.5079978562e+02 6.2936964670e+04 -4.1813059307e+02 1.6733080745e+02 5.7142589976e+02 4.2243052231e+02 -1.4529189109e+03 4.0931895721e+01 2.4000000000e+02 1.6531597078e-01 8.7423048048e-01
|
||||
1 -2.5083281647e+02 6.2953881804e+04 -4.2003660808e+02 1.6920379160e+02 5.7031843506e+02 4.2243052231e+02 -1.4531121622e+03 4.0326596733e+01 2.4000000000e+02 1.5715947747e-01 8.7077702703e-01
|
||||
2 -2.5055790739e+02 6.2821170812e+04 -4.1013917540e+02 1.5958126801e+02 5.6704042416e+02 4.2243052231e+02 -1.4378453201e+03 3.8235198220e+01 2.4000000000e+02 1.5634454787e-01 8.7798423423e-01
|
||||
3 -2.5051572045e+02 6.2792328444e+04 -4.1273458770e+02 1.6221886726e+02 5.6966849082e+02 4.2243052231e+02 -1.4430523904e+03 3.8218789531e+01 2.4000000000e+02 1.5547558665e-01 8.7616366366e-01
|
||||
4 -2.5036375491e+02 6.2727902450e+04 -4.1094574766e+02 1.6058199275e+02 5.6623058177e+02 4.2243052231e+02 -1.4408455212e+03 4.1238669442e+01 2.4000000000e+02 1.5476770699e-01 8.7556306306e-01
|
||||
5 -2.5044278221e+02 6.2757831465e+04 -4.1291879110e+02 1.6247600890e+02 5.6869548908e+02 4.2243052231e+02 -1.4444087932e+03 4.0363990691e+01 2.4000000000e+02 1.5566816926e-01 8.7473723724e-01
|
||||
6 -2.5045705409e+02 6.2771388021e+04 -4.1232442686e+02 1.6186737276e+02 5.6576643568e+02 4.2243052231e+02 -1.4390539188e+03 3.8532533921e+01 2.4000000000e+02 1.5707951784e-01 8.7565690691e-01
|
||||
7 -2.5092213151e+02 6.2993050764e+04 -4.1324882623e+02 1.6232669472e+02 5.6696339300e+02 4.2243052231e+02 -1.4419237886e+03 3.9281047101e+01 2.4000000000e+02 1.5611736476e-01 8.7663288288e-01
|
||||
8 -2.5060721487e+02 6.2841052159e+04 -4.1363410123e+02 1.6302688636e+02 5.6844379041e+02 4.2243052231e+02 -1.4417419439e+03 3.7233529951e+01 2.4000000000e+02 1.5550966561e-01 8.7635135135e-01
|
||||
9 -2.5041874488e+02 6.2760850832e+04 -4.1215972745e+02 1.6174098256e+02 5.6864095765e+02 4.2243052231e+02 -1.4428396591e+03 3.9608451674e+01 2.4000000000e+02 1.5520697832e-01 8.7436186186e-01
|
||||
10 -2.4995629538e+02 6.2515951275e+04 -4.1307349042e+02 1.6311719504e+02 5.7024534154e+02 4.2243052231e+02 -1.4419867689e+03 3.6237414670e+01 2.4000000000e+02 1.5542300045e-01 8.7727102102e-01
|
||||
11 -2.5110648298e+02 6.3093097397e+04 -4.1096099770e+02 1.5985451471e+02 5.6645033047e+02 4.2243052231e+02 -1.4385573995e+03 3.8715549029e+01 2.4000000000e+02 1.5518432856e-01 8.7914789790e-01
|
||||
12 -2.5016524312e+02 6.2608348197e+04 -4.1730543443e+02 1.6714019131e+02 5.6911029768e+02 4.2243052231e+02 -1.4470036629e+03 3.8157408527e+01 2.4000000000e+02 1.5545359254e-01 8.7374249249e-01
|
||||
13 -2.5002065429e+02 6.2555670963e+04 -4.1300208195e+02 1.6298142766e+02 5.6721485945e+02 4.2243052231e+02 -1.4408651997e+03 3.8217736004e+01 2.4000000000e+02 1.5843127668e-01 8.7593843844e-01
|
||||
14 -2.5009042246e+02 6.2697851584e+04 -4.1430510083e+02 1.6421467837e+02 5.6906176732e+02 4.2243052231e+02 -1.4431792484e+03 3.7381857976e+01 2.4000000000e+02 1.5721487999e-01 8.7621996997e-01
|
||||
15 -2.4931697980e+02 6.2196440249e+04 -4.1554895663e+02 1.6623197683e+02 5.7170106015e+02 4.2243052231e+02 -1.4513240615e+03 4.1643522401e+01 2.4000000000e+02 1.5578174591e-01 8.7344219219e-01
|
||||
16 -2.5000613615e+02 6.2540570106e+04 -4.1639328685e+02 1.6638715070e+02 5.6959977774e+02 4.2243052231e+02 -1.4463260842e+03 3.7902497308e+01 2.4000000000e+02 1.5777035058e-01 8.7419294294e-01
|
||||
17 -2.5066482577e+02 6.2867961546e+04 -4.1100416529e+02 1.6033933952e+02 5.6441862764e+02 4.2243052231e+02 -1.4357079574e+03 3.7854642180e+01 2.4000000000e+02 1.5593981743e-01 8.7882882883e-01
|
||||
18 -2.4985061334e+02 6.2466538954e+04 -4.1516588366e+02 1.6531527032e+02 5.6928025104e+02 4.2243052231e+02 -1.4434472519e+03 3.6570594882e+01 2.4000000000e+02 1.5668828785e-01 8.7370495495e-01
|
||||
19 -2.4995364018e+02 6.2506677576e+04 -4.0978459231e+02 1.5983095212e+02 5.6774460893e+02 4.2243052231e+02 -1.4390502602e+03 3.9090536624e+01 2.4000000000e+02 1.5463511646e-01 8.7963588589e-01
|
||||
20 -2.5044527918e+02 6.2754904553e+04 -4.1001624845e+02 1.5957096927e+02 5.6779436274e+02 4.2243052231e+02 -1.4390034821e+03 3.8762348650e+01 2.4000000000e+02 1.5450112522e-01 8.7522522523e-01
|
||||
21 -2.5025329760e+02 6.2668133521e+04 -4.1040657836e+02 1.6015328076e+02 5.7007896450e+02 4.2243052231e+02 -1.4434384433e+03 4.0522378088e+01 2.4000000000e+02 1.5779538453e-01 8.7897897898e-01
|
||||
22 -2.5045965936e+02 6.2770165218e+04 -4.1319938916e+02 1.6273972980e+02 5.6904784046e+02 4.2243052231e+02 -1.4423759228e+03 3.7698170842e+01 2.4000000000e+02 1.5595589578e-01 8.7689564565e-01
|
||||
23 -2.5026688723e+02 6.2686267181e+04 -4.1132388154e+02 1.6105699432e+02 5.6702281644e+02 4.2243052231e+02 -1.4380488506e+03 3.7271630266e+01 2.4000000000e+02 1.5464353561e-01 8.7685810811e-01
|
||||
24 -2.5086580360e+02 6.2964102353e+04 -4.1114876101e+02 1.6028295741e+02 5.6360595207e+02 4.2243052231e+02 -1.4360333893e+03 3.8848153945e+01 2.4000000000e+02 1.5475305915e-01 8.7822822823e-01
|
||||
25 -2.5040132680e+02 6.2736993047e+04 -4.1508109944e+02 1.6467977264e+02 5.6889596984e+02 4.2243052231e+02 -1.4440242501e+03 3.7616658524e+01 2.4000000000e+02 1.5686450899e-01 8.7623873874e-01
|
||||
26 -2.5107446287e+02 6.3073334721e+04 -4.1997466319e+02 1.6890020032e+02 5.6944962444e+02 4.2243052231e+02 -1.4505634015e+03 3.8708591541e+01 2.4000000000e+02 1.5665511787e-01 8.7209084084e-01
|
||||
27 -2.5047896582e+02 6.2807592099e+04 -4.1735817448e+02 1.6687920866e+02 5.6997097242e+02 4.2243052231e+02 -1.4514260668e+03 4.1666397575e+01 2.4000000000e+02 1.5660712123e-01 8.7605105105e-01
|
||||
28 -2.5050026781e+02 6.2785261000e+04 -4.1786935632e+02 1.6736908850e+02 5.7127557387e+02 4.2243052231e+02 -1.4498209832e+03 3.8245530702e+01 2.4000000000e+02 1.5677398443e-01 8.7526276276e-01
|
||||
29 -2.4991902116e+02 6.2491237647e+04 -4.1483580842e+02 1.6491678725e+02 5.7150683734e+02 4.2243052231e+02 -1.4473535338e+03 3.8580365723e+01 2.4000000000e+02 1.5577512980e-01 8.7469969970e-01
|
||||
30 -2.4972943662e+02 6.2419977075e+04 -4.1277827023e+02 1.6304883361e+02 5.6740840060e+02 4.2243052231e+02 -1.4413190195e+03 3.8701826400e+01 2.4000000000e+02 1.5732243657e-01 8.7762762763e-01
|
||||
31 -2.5074643394e+02 6.2920317416e+04 -4.1184870142e+02 1.6110226747e+02 5.6535782287e+02 4.2243052231e+02 -1.4389099930e+03 3.9272946380e+01 2.4000000000e+02 1.5575332940e-01 8.7682057057e-01
|
||||
32 -2.5033980749e+02 6.2704948182e+04 -4.1733954144e+02 1.6699973395e+02 5.6957377958e+02 4.2243052231e+02 -1.4484307212e+03 3.9086877854e+01 2.4000000000e+02 1.5776345134e-01 8.7301051051e-01
|
||||
33 -2.5032697433e+02 6.2702442737e+04 -4.1547092645e+02 1.6514395212e+02 5.6912065377e+02 4.2243052231e+02 -1.4475560418e+03 4.0533939287e+01 2.4000000000e+02 1.5643367171e-01 8.7143393393e-01
|
||||
34 -2.5041424295e+02 6.2738644240e+04 -4.1265905822e+02 1.6224481527e+02 5.7032514373e+02 4.2243052231e+02 -1.4427511038e+03 3.7336379513e+01 2.4000000000e+02 1.5530459583e-01 8.7599474474e-01
|
||||
35 -2.5053667829e+02 6.2804453168e+04 -4.0977199826e+02 1.5923531997e+02 5.6476430211e+02 4.2243052231e+02 -1.4362818449e+03 3.9315022215e+01 2.4000000000e+02 1.5637446940e-01 8.7881006006e-01
|
||||
36 -2.5000865122e+02 6.2545021853e+04 -4.1823190720e+02 1.6822325598e+02 5.6699622354e+02 4.2243052231e+02 -1.4483712007e+03 4.0712547620e+01 2.4000000000e+02 1.5847624838e-01 8.7415540541e-01
|
||||
37 -2.4945501657e+02 6.2289598847e+04 -4.1272732404e+02 1.6327230747e+02 5.6906589600e+02 4.2243052231e+02 -1.4416054041e+03 3.7381661778e+01 2.4000000000e+02 1.5675030649e-01 8.7648273273e-01
|
||||
38 -2.5010877501e+02 6.2590470108e+04 -4.1289599969e+02 1.6278722469e+02 5.6700497634e+02 4.2243052231e+02 -1.4426828481e+03 4.0351349731e+01 2.4000000000e+02 1.5516695380e-01 8.7576951952e-01
|
||||
39 -2.4951244536e+02 6.2303910155e+04 -4.1056744797e+02 1.6105500261e+02 5.6781520908e+02 4.2243052231e+02 -1.4379506355e+03 3.7137456141e+01 2.4000000000e+02 1.5451782942e-01 8.8051801802e-01
|
||||
40 -2.5081986165e+02 6.2943444233e+04 -4.1344768297e+02 1.6262782132e+02 5.6904420445e+02 4.2243052231e+02 -1.4436991154e+03 3.8776705717e+01 2.4000000000e+02 1.5539138019e-01 8.7528153153e-01
|
||||
41 -2.5088985455e+02 6.2992074705e+04 -4.1816621367e+02 1.6727635912e+02 5.7152780336e+02 4.2243052231e+02 -1.4547919413e+03 4.2667402006e+01 2.4000000000e+02 1.5584489703e-01 8.7394894895e-01
|
||||
42 -2.5016620040e+02 6.2623743004e+04 -4.1782665929e+02 1.6766045888e+02 5.7038279350e+02 4.2243052231e+02 -1.4491158100e+03 3.8475834859e+01 2.4000000000e+02 1.5595728159e-01 8.7113363363e-01
|
||||
43 -2.5015438346e+02 6.2607662054e+04 -4.1818761107e+02 1.6803322761e+02 5.7092063928e+02 4.2243052231e+02 -1.4510630980e+03 3.9524325304e+01 2.4000000000e+02 1.5546476841e-01 8.7601351351e-01
|
||||
44 -2.5045234283e+02 6.2762575638e+04 -4.1227860023e+02 1.6182625740e+02 5.6635544708e+02 4.2243052231e+02 -1.4406713154e+03 3.9606745784e+01 2.4000000000e+02 1.5396265686e-01 8.7614489489e-01
|
||||
45 -2.4990517174e+02 6.2500800498e+04 -4.1261068227e+02 1.6270551053e+02 5.6807472776e+02 4.2243052231e+02 -1.4400585746e+03 3.6942642293e+01 2.4000000000e+02 1.5494194627e-01 8.7815315315e-01
|
||||
46 -2.5022487551e+02 6.2655122320e+04 -4.1442826823e+02 1.6420339272e+02 5.6676915864e+02 4.2243052231e+02 -1.4441697698e+03 4.0541820658e+01 2.4000000000e+02 1.5492242575e-01 8.7813438438e-01
|
||||
47 -2.5023765980e+02 6.2647623257e+04 -4.1580286482e+02 1.6556520503e+02 5.6924946118e+02 4.2243052231e+02 -1.4480297196e+03 4.0546871265e+01 2.4000000000e+02 1.5668720007e-01 8.7269144144e-01
|
||||
48 -2.5061853455e+02 6.2839842484e+04 -4.1577036116e+02 1.6515182662e+02 5.7008799428e+02 4.2243052231e+02 -1.4489406482e+03 4.0651770406e+01 2.4000000000e+02 1.5435317159e-01 8.7740240240e-01
|
||||
49 -2.5017931167e+02 6.2639157413e+04 -4.1209455506e+02 1.6191524339e+02 5.6869162992e+02 4.2243052231e+02 -1.4420546608e+03 3.8837953519e+01 2.4000000000e+02 1.5407480299e-01 8.7591966967e-01
|
||||
50 -2.4978148165e+02 6.2438432497e+04 -4.1302893245e+02 1.6324745080e+02 5.7005259145e+02 4.2243052231e+02 -1.4485644624e+03 4.3052416195e+01 2.4000000000e+02 1.5513797104e-01 8.7805930931e-01
|
||||
51 -2.5072033326e+02 6.2886610691e+04 -4.1749405576e+02 1.6677372250e+02 5.7171730553e+02 4.2243052231e+02 -1.4515533322e+03 3.9911448622e+01 2.4000000000e+02 1.5519964695e-01 8.7250375375e-01
|
||||
52 -2.5034713707e+02 6.2707356176e+04 -4.1382078354e+02 1.6347364647e+02 5.6802850371e+02 4.2243052231e+02 -1.4474100407e+03 4.3130231186e+01 2.4000000000e+02 1.5532492101e-01 8.7779654655e-01
|
||||
53 -2.5075565753e+02 6.2912090629e+04 -4.1658755550e+02 1.6583189797e+02 5.6779450247e+02 4.2243052231e+02 -1.4466084589e+03 3.9795878645e+01 2.4000000000e+02 1.5399265289e-01 8.7492492492e-01
|
||||
54 -2.5098428175e+02 6.3023878208e+04 -4.1367216750e+02 1.6268788575e+02 5.6813014971e+02 4.2243052231e+02 -1.4430746687e+03 3.8841829141e+01 2.4000000000e+02 1.5493899584e-01 8.7561936937e-01
|
||||
55 -2.5053996956e+02 6.2800502686e+04 -4.2023139354e+02 1.6969142399e+02 5.7058619870e+02 4.2243052231e+02 -1.4552503209e+03 4.2002206315e+01 2.4000000000e+02 1.5609885752e-01 8.7595720721e-01
|
||||
56 -2.4986839358e+02 6.2468711947e+04 -4.1058939627e+02 1.6072100269e+02 5.6768531685e+02 4.2243052231e+02 -1.4380386348e+03 3.7333399413e+01 2.4000000000e+02 1.5565428138e-01 8.7678303303e-01
|
||||
57 -2.4951180945e+02 6.2299962969e+04 -4.1531538980e+02 1.6580358035e+02 5.6851267116e+02 4.2243052231e+02 -1.4437414516e+03 3.7482868327e+01 2.4000000000e+02 1.5490147471e-01 8.7458708709e-01
|
||||
58 -2.5099089460e+02 6.3032211237e+04 -4.1225957284e+02 1.6126867824e+02 5.6349686190e+02 4.2243052231e+02 -1.4359264252e+03 3.7739468164e+01 2.4000000000e+02 1.5506142378e-01 8.7775900901e-01
|
||||
59 -2.5027566046e+02 6.2676599109e+04 -4.1760876851e+02 1.6733310805e+02 5.7100499546e+02 4.2243052231e+02 -1.4482528963e+03 3.7208610068e+01 2.4000000000e+02 1.5467616916e-01 8.7685810811e-01
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||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
192 -2.5137590986e+02 6.3217451026e+04 -4.1365752749e+02 1.6228161763e+02 5.6749862859e+02 4.2243052231e+02 -1.4405727016e+03 3.6986023219e+01 2.4000000000e+02 1.5487113595e-01 8.7591966967e-01
|
||||
193 -2.5021611512e+02 6.2650043521e+04 -4.1306829790e+02 1.6285218277e+02 5.6917594342e+02 4.2243052231e+02 -1.4441693372e+03 3.9494573568e+01 2.4000000000e+02 1.5580847859e-01 8.7550675676e-01
|
||||
194 -2.5101219585e+02 6.3044137969e+04 -4.1295755660e+02 1.6194536075e+02 5.6482007784e+02 4.2243052231e+02 -1.4382313841e+03 3.8023227341e+01 2.4000000000e+02 1.5601333976e-01 8.7896021021e-01
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||||
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|
||||
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|
||||
197 -2.5091014495e+02 6.2994664286e+04 -4.1518861148e+02 1.6427846652e+02 5.6799446234e+02 4.2243052231e+02 -1.4440442159e+03 3.8430619785e+01 2.4000000000e+02 1.5501961112e-01 8.7670795796e-01
|
||||
198 -2.4996861841e+02 6.2524674214e+04 -4.1371833883e+02 1.6374972043e+02 5.6915907447e+02 4.2243052231e+02 -1.4440679276e+03 3.8759991955e+01 2.4000000000e+02 1.5455770493e-01 8.7610735736e-01
|
||||
199 -2.5144774424e+02 6.3253677933e+04 -4.1146218810e+02 1.6001444386e+02 5.6410857861e+02 4.2243052231e+02 -1.4364286687e+03 3.8427379703e+01 2.4000000000e+02 1.5394786000e-01 8.7676426426e-01
|
||||
|
|
@ -0,0 +1,23 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<project id="vmc_long_noj" series="0"/>
|
||||
<include href="FeCO6.structure.xml"/>
|
||||
<include href="FeCO6.wfnoj.xml"/>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
||||
<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
|
||||
<pairpot name="PseudoPot" type="pseudo" source="ion0" wavefunction="psi0" format="xml">
|
||||
<pseudo elementType="C" href="C.BFD.xml"/>
|
||||
<pseudo elementType="Fe" href="Fe.BFD.xml"/>
|
||||
<pseudo elementType="O" href="O.BFD.xml"/>
|
||||
</pairpot>
|
||||
</hamiltonian>
|
||||
<qmc method="vmc" move="pbyp">
|
||||
<parameter name="walkers" > 1 </parameter>
|
||||
<parameter name="blocks" > 200 </parameter>
|
||||
<parameter name="steps" > 150 </parameter>
|
||||
<parameter name="subSteps" > 3 </parameter>
|
||||
<parameter name="timestep" > 0.1 </parameter>
|
||||
<parameter name="warmupSteps" > 50 </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -1,6 +1,6 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<project id="vmc_b3lyp_noj" series="0"/>
|
||||
<project id="vmc_short_noj" series="0"/>
|
||||
<include href="FeCO6.structure.xml"/>
|
||||
<include href="FeCO6.wfnoj.xml"/>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
|
|
@ -12,13 +12,12 @@
|
|||
<pseudo elementType="O" href="O.BFD.xml"/>
|
||||
</pairpot>
|
||||
</hamiltonian>
|
||||
<qmc method="vmc" move="pbyp">
|
||||
<qmc method="vmc" move="pbyp">
|
||||
<parameter name="walkers" > 1 </parameter>
|
||||
<parameter name="blocks" > 100 </parameter>
|
||||
<parameter name="steps" > 1000 </parameter>
|
||||
<parameter name="blocks" > 200 </parameter>
|
||||
<parameter name="steps" > 15 </parameter>
|
||||
<parameter name="subSteps" > 3 </parameter>
|
||||
<parameter name="timestep" > 0.4 </parameter>
|
||||
<parameter name="warmupSteps" > 50 </parameter>
|
||||
<parameter name="samples" > 1600000 </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -1,46 +1,49 @@
|
|||
|
||||
IF (NOT QMC_CUDA)
|
||||
IF (NOT QMC_COMPLEX)
|
||||
IF (ENABLE_SOA)
|
||||
#
|
||||
# LiH molecular dimer gaussian tests, all electron
|
||||
# Also check results for different number of mpi tasks and threads keeping total constant
|
||||
#
|
||||
LIST(APPEND FeCO6_PYSCF_SCALARS "kinetic" "165.48 0.36") # kinetic energy
|
||||
LIST(APPEND FeCO6_PYSCF_SCALARS "totenergy" "-250.8138 0.0015") # total energy
|
||||
LIST(APPEND FeCO6_PYSCF_SCALARS "eeenergy" "595.54 0.11") # e-e energy
|
||||
LIST(APPEND FeCO6_PYSCF_SCALARS "samples" "32000 0.0") # samples
|
||||
# LIST(APPEND LIH_SCALARS "flux" "0.0 0.1") # sampling check, should be zero
|
||||
# [Fe(CO)6]2+ molecule gaussian tests, with BFD ECP using pyscf
|
||||
|
||||
QMC_RUN_AND_CHECK(long-FeCO6_pyscf-vmc_b3lyp_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/FeCO6_b3lyp_pyscf"
|
||||
vmc_b3lyp_noj
|
||||
vmc_b3lyp_noj.in.xml
|
||||
16 1
|
||||
TRUE
|
||||
0 FeCO6_PYSCF_SCALARS # VMC
|
||||
)
|
||||
# Ref for ref VMC test
|
||||
# "kinetic" "163.8420 0.0022") # kinetic energy
|
||||
# "totenergy" "-250.43499 0.00034") # total energy
|
||||
# "eeenergy" "568.6012 0.0017") # e-e energy
|
||||
# "samples" "655360000 0.0") # samples
|
||||
|
||||
QMC_RUN_AND_CHECK(long-FeCO6_pyscf-vmc_b3lyp_noj
|
||||
LIST(APPEND FeCO6_PYSCF_SHORT "kinetic" "163.8420 0.27") # kinetic energy
|
||||
LIST(APPEND FeCO6_PYSCF_SHORT "eeenergy" "568.6012 0.22") # e-e energy
|
||||
LIST(APPEND FeCO6_PYSCF_SHORT "totenergy" "-250.43499 0.035") # total energy
|
||||
LIST(APPEND FeCO6_PYSCF_SHORT "samples" "48000 0.0") # samples
|
||||
QMC_RUN_AND_CHECK(short-FeCO6_pyscf-vmc_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/FeCO6_b3lyp_pyscf"
|
||||
vmc_b3lyp_noj
|
||||
vmc_b3lyp_noj.in.xml
|
||||
4 4
|
||||
TRUE
|
||||
0 FeCO6_PYSCF_SCALARS # VMC
|
||||
)
|
||||
|
||||
QMC_RUN_AND_CHECK(long-FeCO6_pyscf-vmc_b3lyp_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/FeCO6_b3lyp_pyscf"
|
||||
vmc_b3lyp_noj
|
||||
vmc_b3lyp_noj.in.xml
|
||||
vmc_short_noj
|
||||
vmc_short_noj.in.xml
|
||||
1 16
|
||||
TRUE
|
||||
0 FeCO6_PYSCF_SCALARS # VMC
|
||||
0 FeCO6_PYSCF_SHORT # VMC
|
||||
)
|
||||
|
||||
LIST(APPEND FeCO6_PYSCF_LONG "kinetic" "163.8420 0.076") # kinetic energy
|
||||
LIST(APPEND FeCO6_PYSCF_LONG "eeenergy" "568.6012 0.063") # e-e energy
|
||||
LIST(APPEND FeCO6_PYSCF_LONG "totenergy" "-250.43499 0.011") # total energy
|
||||
LIST(APPEND FeCO6_PYSCF_LONG "samples" "480000 0.0") # samples
|
||||
QMC_RUN_AND_CHECK(long-FeCO6_pyscf-vmc_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/FeCO6_b3lyp_pyscf"
|
||||
vmc_long_noj
|
||||
vmc_long_noj.in.xml
|
||||
1 16
|
||||
TRUE
|
||||
0 FeCO6_PYSCF_LONG # VMC
|
||||
)
|
||||
|
||||
ELSE()
|
||||
MESSAGE("Skipping FeCO6_b3lyp_pyscf tests because Spherical representaion not supported by AoS (ENABLE_SOA=0)")
|
||||
ENDIF()
|
||||
ELSE()
|
||||
MESSAGE("Skipping FeCO6_b3lyp_pyscf tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
|
||||
MESSAGE("Skipping FeCO6_b3lyp_gms tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
|
||||
ENDIF()
|
||||
ELSE()
|
||||
MESSAGE("Skipping FeCO6_b3lyp_pyscf tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
|
||||
MESSAGE("Skipping FeCO6_b3lyp_gms tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
|
||||
ENDIF()
|
||||
|
||||
|
|
|
|||
Binary file not shown.
|
|
@ -36,10 +36,10 @@
|
|||
</attrib>
|
||||
</particleset>
|
||||
<particleset name="e" random="yes" randomsrc="ion0">
|
||||
<group name="u" size="40">
|
||||
<group name="u" size="39">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
<group name="d" size="36">
|
||||
<group name="d" size="35">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
|
|
|
|||
|
|
@ -3,13 +3,13 @@
|
|||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" href="FeCO6.h5">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="40">
|
||||
<determinant id="updet" size="39">
|
||||
<occupation mode="ground"/>
|
||||
<coefficient size="487" spindataset="0"/>
|
||||
<coefficient size="411" spindataset="0"/>
|
||||
</determinant>
|
||||
<determinant id="downdet" size="36">
|
||||
<determinant id="downdet" size="35">
|
||||
<occupation mode="ground"/>
|
||||
<coefficient size="487" spindataset="0"/>
|
||||
<coefficient size="411" spindataset="0"/>
|
||||
</determinant>
|
||||
</slaterdeterminant>
|
||||
</determinantset>
|
||||
|
|
|
|||
Binary file not shown.
File diff suppressed because it is too large
Load Diff
|
|
@ -8,7 +8,7 @@ In most scenario, it should be used with pseudo potential.
|
|||
|
||||
# Note import path which is different to molecule code
|
||||
#from pyscf.pbc import gto, scf, df, dft
|
||||
from pyscf import gto, dft
|
||||
from pyscf import gto, df, dft
|
||||
import numpy
|
||||
|
||||
|
||||
|
|
@ -36,19 +36,25 @@ cell = gto.M(
|
|||
unit="angstrom",
|
||||
spin=4,
|
||||
verbose = 5,
|
||||
cart=True,
|
||||
cart = False,
|
||||
charge = 2,
|
||||
)
|
||||
|
||||
|
||||
|
||||
|
||||
#mf = dft.RKS(cell).density_fit()
|
||||
mf = dft.RKS(cell)
|
||||
mf = dft.RKS(cell).density_fit()
|
||||
#mf = dft.RKS(cell)
|
||||
mf.xc = 'b3lyp'
|
||||
mf.kernel()
|
||||
#mf.chkfile = 'FeCO6.chk'
|
||||
#dm = mf.from_chk('FeCO6.chk')
|
||||
mf.chkfile = 'FeCO6-spherical.chk'
|
||||
dm = mf.from_chk('FeCO6-spherical.chk')
|
||||
mf.kernel(dm)
|
||||
#mf.kernel()
|
||||
|
||||
title='FeCO6'
|
||||
|
||||
kpts=[]
|
||||
|
||||
from PyscfToQmcpack import savetoqmcpack
|
||||
savetoqmcpack(cell,mf,title)
|
||||
savetoqmcpack(cell,mf,title=title,kpts=kpts)
|
||||
|
|
|
|||
|
|
@ -0,0 +1,436 @@
|
|||
Input file(s): vmc_b3lyp_noj.in.xml
|
||||
|
||||
=====================================================
|
||||
QMCPACK 3.4.0
|
||||
|
||||
(c) Copyright 2003- QMCPACK developers
|
||||
|
||||
Please cite:
|
||||
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
|
||||
https://doi.org/10.1088/1361-648X/aab9c3
|
||||
|
||||
Git branch: HEAD
|
||||
Last git commit: ea23ca60d73178e72bd4639677282e070a3be112-dirty
|
||||
Last git commit date: Tue Jun 26 14:08:17 2018 -0500
|
||||
Last git commit subject: New Converged Pyscf references for FeCO6
|
||||
=====================================================
|
||||
Global options
|
||||
|
||||
MPI Nodes = 1
|
||||
MPI Nodes per group = 1
|
||||
MPI Group ID = 0
|
||||
OMP_NUM_THREADS = 16
|
||||
|
||||
Precision used in this calculation, see definitions in the manual:
|
||||
Base precision = double
|
||||
Full precision = double
|
||||
|
||||
Input XML = vmc_b3lyp_noj.in.xml
|
||||
|
||||
Project = vmc_b3lyp_noj
|
||||
date = 2018-07-05 08:48:45 CDT
|
||||
host = beboplogin2
|
||||
|
||||
Random Number
|
||||
-------------
|
||||
Offset for the random number seeds based on time: 445
|
||||
|
||||
Range of prime numbers to use as seeds over processors and threads = 3163-3299
|
||||
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: ion0
|
||||
All the species have the same mass 1
|
||||
Particle set size: 13
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: e
|
||||
All the species have the same mass 1
|
||||
Particle set size: 74
|
||||
|
||||
Wavefunction setup:
|
||||
-------------------
|
||||
Name: psi0
|
||||
LCAO: SoaAtomicBasisSet<MultiQuintic,1>
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
|
||||
Distance table for dissimilar particles (A-B):
|
||||
source: ion0 target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
Reading BasisSet from HDF5 file:../FeCO6.h5
|
||||
<input node="atomicBasisSet" name="bfd-vtz" Morder="pyscf" angular="spherical" elementType="Fe" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for Fe
|
||||
Spherical Harmonics contain (-1)^m factor
|
||||
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 1 0 0
|
||||
R(n,l,m,s) 10 2 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 2 0 0
|
||||
R(n,l,m,s) 13 2 0 0
|
||||
R(n,l,m,s) 14 3 0 0
|
||||
R(n,l,m,s) 15 3 0 0
|
||||
R(n,l,m,s) 16 4 0 0
|
||||
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Adding 9 spherical orbitals
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 17
|
||||
Basis size = 63
|
||||
|
||||
<input node="atomicBasisSet" name="bfd-vtz" Morder="pyscf" angular="spherical" elementType="C" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for C
|
||||
Spherical Harmonics contain (-1)^m factor
|
||||
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 1 0 0
|
||||
R(n,l,m,s) 4 1 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 2 0 0
|
||||
R(n,l,m,s) 7 2 0 0
|
||||
R(n,l,m,s) 8 3 0 0
|
||||
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Maximum Angular Momentum = 3
|
||||
Number of Radial functors = 9
|
||||
Basis size = 29
|
||||
|
||||
<input node="atomicBasisSet" name="bfd-vtz" Morder="pyscf" angular="spherical" elementType="O" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for O
|
||||
Spherical Harmonics contain (-1)^m factor
|
||||
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 1 0 0
|
||||
R(n,l,m,s) 4 1 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 2 0 0
|
||||
R(n,l,m,s) 7 2 0 0
|
||||
R(n,l,m,s) 8 3 0 0
|
||||
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Maximum Angular Momentum = 3
|
||||
Number of Radial functors = 9
|
||||
Basis size = 29
|
||||
|
||||
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Creating a determinant updet group=0 sposet=updet
|
||||
Reusing a SPO set updet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
Creating a determinant downdet group=1 sposet=downdet
|
||||
Reusing a SPO set downdet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
FermionWF = SlaterDet
|
||||
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: ion0
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named IonIon
|
||||
|
||||
ECPotential builder for pseudopotential
|
||||
|
||||
Adding pseudopotential for C
|
||||
Linear grid ri=0 rf=10 npts = 10001
|
||||
ECPComponentBuilder::buildSemiLocalAndLocal
|
||||
Assuming Hartree unit
|
||||
Number of angular momentum channels 2
|
||||
Maximum angular momentum channel 1
|
||||
Creating a Linear Grid Rmax=1.7
|
||||
Using global grid with delta = 0.001
|
||||
Making L=1 a local potential with a radial cutoff of 9.999
|
||||
Non-local pseudopotential parameters
|
||||
Maximum angular mementum = 0
|
||||
Number of non-local channels = 1
|
||||
l(0)=0
|
||||
Cutoff radius = 1.7
|
||||
Spherical grids and weights:
|
||||
1 0 0 0.08333333333
|
||||
-1 1.224646799e-16 0 0.08333333333
|
||||
0.4472135955 0.894427191 0 0.08333333333
|
||||
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
|
||||
0.4472135955 0.2763932023 0.8506508084 0.08333333333
|
||||
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
|
||||
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
|
||||
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
|
||||
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
|
||||
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
|
||||
Maximum cutoff radius 1.7
|
||||
|
||||
Adding pseudopotential for Fe
|
||||
Linear grid ri=0 rf=10 npts = 10001
|
||||
ECPComponentBuilder::buildSemiLocalAndLocal
|
||||
Assuming Hartree unit
|
||||
Number of angular momentum channels 3
|
||||
Maximum angular momentum channel 2
|
||||
Creating a Linear Grid Rmax=1.355653
|
||||
Using global grid with delta = 0.001
|
||||
Making L=2 a local potential with a radial cutoff of 9.999
|
||||
Non-local pseudopotential parameters
|
||||
Maximum angular mementum = 1
|
||||
Number of non-local channels = 2
|
||||
l(0)=0
|
||||
l(1)=1
|
||||
Cutoff radius = 1.356
|
||||
Spherical grids and weights:
|
||||
1 0 0 0.08333333333
|
||||
-1 1.224646799e-16 0 0.08333333333
|
||||
0.4472135955 0.894427191 0 0.08333333333
|
||||
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
|
||||
0.4472135955 0.2763932023 0.8506508084 0.08333333333
|
||||
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
|
||||
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
|
||||
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
|
||||
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
|
||||
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
|
||||
Maximum cutoff radius 1.356
|
||||
|
||||
Adding pseudopotential for O
|
||||
Linear grid ri=0 rf=10 npts = 10001
|
||||
ECPComponentBuilder::buildSemiLocalAndLocal
|
||||
Assuming Hartree unit
|
||||
Number of angular momentum channels 2
|
||||
Maximum angular momentum channel 1
|
||||
Creating a Linear Grid Rmax=1.31
|
||||
Using global grid with delta = 0.001
|
||||
Making L=1 a local potential with a radial cutoff of 9.999
|
||||
Non-local pseudopotential parameters
|
||||
Maximum angular mementum = 0
|
||||
Number of non-local channels = 1
|
||||
l(0)=0
|
||||
Cutoff radius = 1.31
|
||||
Spherical grids and weights:
|
||||
1 0 0 0.08333333333
|
||||
-1 1.224646799e-16 0 0.08333333333
|
||||
0.4472135955 0.894427191 0 0.08333333333
|
||||
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
|
||||
0.4472135955 0.2763932023 0.8506508084 0.08333333333
|
||||
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
|
||||
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
|
||||
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
|
||||
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
|
||||
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
|
||||
Maximum cutoff radius 1.31
|
||||
QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
|
||||
|
||||
Using NonLocalECP potential
|
||||
Maximum grid on a sphere for NonLocalECPotential: 12
|
||||
QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
|
||||
ECPotential::Rmax 9.999
|
||||
QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
|
||||
|
||||
QMCHamiltonian::add2WalkerProperty added
|
||||
5 to P::PropertyList
|
||||
0 to P::Collectables
|
||||
starting Index of the observables in P::PropertyList = 9
|
||||
ParticleSetPool::randomize
|
||||
<init source="ion0" target="e">
|
||||
</init>
|
||||
Initialization Execution time = 0.1306 secs
|
||||
=========================================================
|
||||
Summary of QMC systems
|
||||
=========================================================
|
||||
ParticleSetPool has:
|
||||
|
||||
ParticleSet e : 0 39 74
|
||||
|
||||
74
|
||||
|
||||
u -1.4479556278e+00 1.6015327620e-01 -6.6164076611e-01
|
||||
u -1.2613069555e+00 5.3855296552e-01 8.2405021400e-01
|
||||
u -7.4370920630e-01 -1.1393839704e+00 8.4184157830e-01
|
||||
u -1.4462112712e+00 -4.4890168267e-01 5.1667504980e-01
|
||||
u 1.2914116206e+00 8.2863280085e-01 4.5346396547e-01
|
||||
u -1.4579923666e+00 -7.2686868766e-02 -6.5495647912e-01
|
||||
u -8.9831688312e-02 1.5950052421e+00 8.8811415931e-02
|
||||
u -3.9489253490e-02 1.5764791229e+00 2.7046863376e-01
|
||||
u -2.2248427907e-01 -5.1358338814e-01 3.7821956891e+00
|
||||
u -2.5810050798e-01 -4.1073157177e-01 5.1201113819e+00
|
||||
(... and 64 more particle positions ...)
|
||||
|
||||
ParticleSet ion0 : 0 1 7 13
|
||||
|
||||
13
|
||||
|
||||
Fe 2.4566439619e-06 -1.8897261246e-07 -1.8897261246e-07
|
||||
C 6.9919866609e-06 -1.3642688784e-02 4.4230710463e+00
|
||||
O -5.6502811124e-05 -7.8540608217e-02 6.5288523933e+00
|
||||
C 4.3520247140e+00 -2.5889247907e-05 -2.5511302682e-05
|
||||
O 6.4595489554e+00 -3.2125344118e-05 -3.1747398893e-05
|
||||
C -4.3520160212e+00 2.5133357457e-05 2.4755412232e-05
|
||||
O -6.4595402626e+00 3.1558426280e-05 3.1180481055e-05
|
||||
C -3.5904796367e-06 1.3643066729e-02 -4.4230708574e+00
|
||||
O 4.7243153114e-05 7.8541175134e-02 -6.5288520154e+00
|
||||
C -5.2912331488e-06 -4.4162636859e+00 1.2432697146e-02
|
||||
(... and 3 more particle positions ...)
|
||||
|
||||
Hamiltonian h0
|
||||
Kinetic Kinetic energy
|
||||
ElecElec CoulombAA source/target e
|
||||
|
||||
IonIon CoulombAA source/target ion0
|
||||
|
||||
LocalECP LocalECPotential: ion0
|
||||
NonLocalECP NonLocalECPotential: ion0
|
||||
|
||||
=========================================================
|
||||
Start VMCSingleOMP
|
||||
File Root vmc_b3lyp_noj.s000 append = no
|
||||
=========================================================
|
||||
Adding 16 walkers to 0 existing sets
|
||||
Total number of walkers: 1.6000000000e+01
|
||||
Total weight: 1.6000000000e+01
|
||||
Resetting Properties of the walkers 1 x 14
|
||||
|
||||
<vmc function="put">
|
||||
qmc_counter=0 my_counter=0
|
||||
time step = 1.0000000000e-01
|
||||
blocks = 200
|
||||
steps = 150
|
||||
substeps = 3
|
||||
current = 0
|
||||
target samples = 1.6000000000e+04
|
||||
walkers/mpi = 16
|
||||
|
||||
stepsbetweensamples = 30
|
||||
<parameter name="blocks" condition="int">200</parameter>
|
||||
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
||||
<parameter name="check_properties" condition="int">100</parameter>
|
||||
<parameter name="checkproperties" condition="int">100</parameter>
|
||||
<parameter name="current" condition="int">0</parameter>
|
||||
<parameter name="dmcwalkersperthread" condition="real">1.0000000000e+03</parameter>
|
||||
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
||||
<parameter name="record_configs" condition="int">0</parameter>
|
||||
<parameter name="record_walkers" condition="int">30</parameter>
|
||||
<parameter name="recordconfigs" condition="int">0</parameter>
|
||||
<parameter name="recordwalkers" condition="int">30</parameter>
|
||||
<parameter name="rewind" condition="int">0</parameter>
|
||||
<parameter name="samples" condition="real">1.6000000000e+04</parameter>
|
||||
<parameter name="samplesperthread" condition="real">1.0000000000e+03</parameter>
|
||||
<parameter name="steps" condition="int">150</parameter>
|
||||
<parameter name="stepsbetweensamples" condition="int">30</parameter>
|
||||
<parameter name="store_configs" condition="int">0</parameter>
|
||||
<parameter name="storeconfigs" condition="int">0</parameter>
|
||||
<parameter name="sub_steps" condition="int">3</parameter>
|
||||
<parameter name="substeps" condition="int">3</parameter>
|
||||
<parameter name="tau" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="time_step" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="timestep" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="use_drift" condition="string">yes</parameter>
|
||||
<parameter name="usedrift" condition="string">yes</parameter>
|
||||
<parameter name="walkers" condition="int">16</parameter>
|
||||
<parameter name="warmup_steps" condition="int">50</parameter>
|
||||
<parameter name="warmupsteps" condition="int">50</parameter>
|
||||
DumpConfig==false Nothing (configurations, state) will be saved.
|
||||
Walker Samples are dumped every 30 steps.
|
||||
</vmc>
|
||||
Adding a default LocalEnergyEstimator for the MainEstimator
|
||||
CloneManager::makeClones makes 16 clones for W/Psi/H.
|
||||
Cloning methods for both Psi and H are used
|
||||
===== Memory Usage before cloning =====
|
||||
Available memory on node 0, free + buffers : 119321 MB
|
||||
Memory footprint by rank 0 on node 0 : 70 MB
|
||||
==================================================
|
||||
===== Memory Usage after cloning =====
|
||||
Available memory on node 0, free + buffers : 119319 MB
|
||||
Memory footprint by rank 0 on node 0 : 85 MB
|
||||
==================================================
|
||||
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
||||
|
||||
Using Particle by Particle moves
|
||||
Walker moves with drift
|
||||
Total Sample Size =16000
|
||||
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
||||
Using Locality Approximation
|
||||
===== Memory Usage after the buffer registration =====
|
||||
Available memory on node 0, free + buffers : 119253 MB
|
||||
Memory footprint by rank 0 on node 0 : 153 MB
|
||||
==================================================
|
||||
Anonymous Buffer size per walker : 114368 Bytes.
|
||||
MEMORY increase 1 MB VMCSingleOMP::resetRun
|
||||
====================================================
|
||||
SimpleFixedNodeBranch::finalize after a VMC block
|
||||
QMC counter = 0
|
||||
time step = 0.1
|
||||
reference energy = -252.132
|
||||
reference variance = 25.8402
|
||||
====================================================
|
||||
QMC Execution time = 3.1263e+02 secs
|
||||
Total Execution time = 3.1263e+02 secs
|
||||
|
||||
=========================================================
|
||||
A new xml input file : vmc_b3lyp_noj.s000.cont.xml
|
||||
|
|
@ -0,0 +1,201 @@
|
|||
# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP BlockWeight BlockCPU AcceptRatio
|
||||
0 -2.5026288652e+02 6.2671656378e+04 -4.1293019667e+02 1.6266731015e+02 5.6776395968e+02 4.2243049172e+02 -1.4418613542e+03 3.8736706111e+01 2.4000000000e+03 1.5053355098e+00 8.7567192192e-01
|
||||
1 -2.5050903980e+02 6.2791106799e+04 -4.1455510128e+02 1.6404606148e+02 5.6842016105e+02 4.2243049172e+02 -1.4445422477e+03 3.9136493637e+01 2.4000000000e+03 1.4918904155e+00 8.7631006006e-01
|
||||
2 -2.5060100817e+02 6.2838211239e+04 -4.1307957412e+02 1.6247856595e+02 5.6759942289e+02 4.2243049172e+02 -1.4414736526e+03 3.8364163883e+01 2.4000000000e+03 1.4910418391e+00 8.7646021021e-01
|
||||
3 -2.5054822420e+02 6.2815982788e+04 -4.1457894305e+02 1.6403071885e+02 5.6865547751e+02 4.2243049172e+02 -1.4450600457e+03 3.9395133401e+01 2.4000000000e+03 1.4976676852e+00 8.7579016517e-01
|
||||
4 -2.5039888367e+02 6.2739418510e+04 -4.1289691419e+02 1.6249803052e+02 5.6935752166e+02 4.2243049172e+02 -1.4438632565e+03 3.9178328955e+01 2.4000000000e+03 1.4959225655e+00 8.7640390390e-01
|
||||
5 -2.5048454090e+02 6.2780984774e+04 -4.1579794965e+02 1.6531340875e+02 5.6904320359e+02 4.2243049172e+02 -1.4459966860e+03 3.8725041073e+01 2.4000000000e+03 1.4965381026e+00 8.7471471471e-01
|
||||
6 -2.5047860867e+02 6.2776011557e+04 -4.1538205618e+02 1.6490344752e+02 5.6872558128e+02 4.2243049172e+02 -1.4451902220e+03 3.8652092809e+01 2.4000000000e+03 1.4987752885e+00 8.7562124625e-01
|
||||
7 -2.5017173519e+02 6.2624257936e+04 -4.1524167688e+02 1.6506994169e+02 5.6933016957e+02 4.2243049172e+02 -1.4452213295e+03 3.8218991361e+01 2.4000000000e+03 1.4895246774e+00 8.7592342342e-01
|
||||
8 -2.5061207202e+02 6.2839231252e+04 -4.1520536116e+02 1.6459328914e+02 5.6865376540e+02 4.2243049172e+02 -1.4450601187e+03 3.8770500453e+01 2.4000000000e+03 1.4911581278e+00 8.7593843844e-01
|
||||
9 -2.5051710058e+02 6.2793996837e+04 -4.1478624811e+02 1.6426914753e+02 5.6865386397e+02 4.2243049172e+02 -1.4448951885e+03 3.9024584694e+01 2.4000000000e+03 1.4990033805e+00 8.7627064565e-01
|
||||
10 -2.5034313560e+02 6.2708193279e+04 -4.1500746096e+02 1.6466432536e+02 5.7084019828e+02 4.2243049172e+02 -1.4469558611e+03 3.8677710190e+01 2.4000000000e+03 1.4913908541e+00 8.7513325826e-01
|
||||
11 -2.5049297873e+02 6.2783698107e+04 -4.1594468808e+02 1.6545170935e+02 5.6937706623e+02 4.2243049172e+02 -1.4468397714e+03 3.9087525382e+01 2.4000000000e+03 1.4905548245e+00 8.7512387387e-01
|
||||
12 -2.5035118960e+02 6.2715806115e+04 -4.1427679383e+02 1.6392560423e+02 5.6894939568e+02 4.2243049172e+02 -1.4456713497e+03 4.0014668454e+01 2.4000000000e+03 1.4876317829e+00 8.7583333333e-01
|
||||
13 -2.5052940964e+02 6.2798549080e+04 -4.1641943924e+02 1.6589002960e+02 5.7000528007e+02 4.2243049172e+02 -1.4479446886e+03 3.9089477596e+01 2.4000000000e+03 1.4873937219e+00 8.7474474474e-01
|
||||
14 -2.5052141299e+02 6.2799306558e+04 -4.1421846493e+02 1.6369705194e+02 5.6896955703e+02 4.2243049172e+02 -1.4453151712e+03 3.9696657535e+01 2.4000000000e+03 1.4907350987e+00 8.7594969970e-01
|
||||
15 -2.5037799789e+02 6.2726966334e+04 -4.1458659715e+02 1.6420859926e+02 5.6771842785e+02 4.2243049172e+02 -1.4430774077e+03 3.8341890991e+01 2.4000000000e+03 1.4873739034e+00 8.7517830330e-01
|
||||
16 -2.5042491336e+02 6.2751886627e+04 -4.1398924369e+02 1.6356433033e+02 5.6711253959e+02 4.2243049172e+02 -1.4424768124e+03 3.8944537352e+01 2.4000000000e+03 1.4921746403e+00 8.7570758258e-01
|
||||
17 -2.5063950461e+02 6.2859803161e+04 -4.1441978735e+02 1.6378028274e+02 5.6870767728e+02 4.2243049172e+02 -1.4457734049e+03 4.0215448514e+01 2.4000000000e+03 1.4921504259e+00 8.7623123123e-01
|
||||
18 -2.5054539458e+02 6.2812150557e+04 -4.1353254814e+02 1.6298715356e+02 5.6666841339e+02 4.2243049172e+02 -1.4417557247e+03 3.9124271466e+01 2.4000000000e+03 1.4934087098e+00 8.7599849850e-01
|
||||
19 -2.5035832692e+02 6.2718486926e+04 -4.1309882753e+02 1.6274050060e+02 5.6852343398e+02 4.2243049172e+02 -1.4423657815e+03 3.8313028257e+01 2.4000000000e+03 1.4935861826e+00 8.7622184685e-01
|
||||
20 -2.5047599277e+02 6.2775643103e+04 -4.1394481923e+02 1.6346882646e+02 5.6921246233e+02 4.2243049172e+02 -1.4445822778e+03 3.8994504513e+01 2.4000000000e+03 1.4973799288e+00 8.7639264264e-01
|
||||
21 -2.5044913419e+02 6.2762472012e+04 -4.1753262841e+02 1.6708349422e+02 5.7038832264e+02 4.2243049172e+02 -1.4498642667e+03 3.9512823921e+01 2.4000000000e+03 1.4970774949e+00 8.7479166667e-01
|
||||
22 -2.5058282887e+02 6.2830652939e+04 -4.1616938524e+02 1.6558655637e+02 5.6935696766e+02 4.2243049172e+02 -1.4466352577e+03 3.8678413132e+01 2.4000000000e+03 1.4960124940e+00 8.7557432432e-01
|
||||
23 -2.5039200274e+02 6.2734226811e+04 -4.1445769714e+02 1.6406569441e+02 5.6812890541e+02 4.2243049172e+02 -1.4450942633e+03 4.0077169057e+01 2.4000000000e+03 1.4969027191e+00 8.7587650150e-01
|
||||
24 -2.5044093688e+02 6.2757869161e+04 -4.1391532602e+02 1.6347438915e+02 5.6869583001e+02 4.2243049172e+02 -1.4448831811e+03 3.9841533377e+01 2.4000000000e+03 1.4980522543e+00 8.7600600601e-01
|
||||
25 -2.5057601087e+02 6.2825868460e+04 -4.1522353634e+02 1.6464752547e+02 5.6778121096e+02 4.2243049172e+02 -1.4450146776e+03 3.9579438609e+01 2.4000000000e+03 1.4950274378e+00 8.7534346847e-01
|
||||
26 -2.5041010260e+02 6.2753134721e+04 -4.1334817052e+02 1.6293806792e+02 5.6756357643e+02 4.2243049172e+02 -1.4428557921e+03 3.9513553472e+01 2.4000000000e+03 1.5014567226e+00 8.7567192192e-01
|
||||
27 -2.5040211788e+02 6.2739770064e+04 -4.1302512143e+02 1.6262300355e+02 5.6710054956e+02 4.2243049172e+02 -1.4411665900e+03 3.8610427311e+01 2.4000000000e+03 1.5003943741e+00 8.7618243243e-01
|
||||
28 -2.5048842132e+02 6.2780298095e+04 -4.1416426594e+02 1.6367584462e+02 5.6818314593e+02 4.2243049172e+02 -1.4437004697e+03 3.8922566098e+01 2.4000000000e+03 1.5009547323e+00 8.7530968468e-01
|
||||
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||||
171 -2.5044473787e+02 6.2761530893e+04 -4.1540916368e+02 1.6496442581e+02 5.6794131455e+02 4.2243049172e+02 -1.4448992899e+03 3.9118319947e+01 2.4000000000e+03 1.5034129620e+00 8.7562875375e-01
|
||||
172 -2.5025583176e+02 6.2666493767e+04 -4.1354719987e+02 1.6329136811e+02 5.7023406176e+02 4.2243049172e+02 -1.4451939519e+03 3.8982198600e+01 2.4000000000e+03 1.5049379468e+00 8.7518018018e-01
|
||||
173 -2.5055960339e+02 6.2820688636e+04 -4.1448396347e+02 1.6392436008e+02 5.6816461035e+02 4.2243049172e+02 -1.4438603669e+03 3.8781301404e+01 2.4000000000e+03 1.5137597322e+00 8.7603040541e-01
|
||||
174 -2.5028644249e+02 6.2681499883e+04 -4.1501982398e+02 1.6473338149e+02 5.6900622696e+02 4.2243049172e+02 -1.4459364435e+03 3.9479900804e+01 2.4000000000e+03 1.5046786219e+00 8.7559309309e-01
|
||||
175 -2.5034163743e+02 6.2711472783e+04 -4.1543966659e+02 1.6509802917e+02 5.6925714534e+02 4.2243049172e+02 -1.4473225803e+03 4.0195276644e+01 2.4000000000e+03 1.5103359371e+00 8.7557995495e-01
|
||||
176 -2.5037954384e+02 6.2727907238e+04 -4.1395346923e+02 1.6357392539e+02 5.6861197569e+02 4.2243049172e+02 -1.4436115249e+03 3.8615588234e+01 2.4000000000e+03 1.5030371100e+00 8.7557432432e-01
|
||||
177 -2.5044828074e+02 6.2761375596e+04 -4.1682722408e+02 1.6637894334e+02 5.6959615417e+02 4.2243049172e+02 -1.4482662238e+03 3.9412353829e+01 2.4000000000e+03 1.5056395978e+00 8.7417605105e-01
|
||||
178 -2.5073364543e+02 6.2903083641e+04 -4.1400073295e+02 1.6326708753e+02 5.6848848790e+02 4.2243049172e+02 -1.4435616629e+03 3.8641950374e+01 2.4000000000e+03 1.5044453591e+00 8.7619744745e-01
|
||||
179 -2.5053638218e+02 6.2806752709e+04 -4.1521665425e+02 1.6468027208e+02 5.6959367180e+02 4.2243049172e+02 -1.4455703782e+03 3.8329560393e+01 2.4000000000e+03 1.5055227131e+00 8.7590840841e-01
|
||||
180 -2.5023708202e+02 6.2658910945e+04 -4.1420840400e+02 1.6397132198e+02 5.6826587375e+02 4.2243049172e+02 -1.4445120840e+03 3.9607314582e+01 2.4000000000e+03 1.5021846294e+00 8.7477102102e-01
|
||||
181 -2.5018512896e+02 6.2638540927e+04 -4.1619985124e+02 1.6601472227e+02 5.6994859850e+02 4.2243049172e+02 -1.4478019556e+03 3.9223014158e+01 2.4000000000e+03 1.5057030618e+00 8.7411599099e-01
|
||||
182 -2.5042422532e+02 6.2753232039e+04 -4.1272276667e+02 1.6229854135e+02 5.6831323410e+02 4.2243049172e+02 -1.4421538164e+03 3.8687323872e+01 2.4000000000e+03 1.5032361150e+00 8.7692192192e-01
|
||||
183 -2.5075107966e+02 6.2910925093e+04 -4.1548212940e+02 1.6473104974e+02 5.6965741695e+02 4.2243049172e+02 -1.4465246226e+03 3.8954584559e+01 2.4000000000e+03 1.5037872791e+00 8.7534346847e-01
|
||||
184 -2.5044902131e+02 6.2769941688e+04 -4.1527305002e+02 1.6482402872e+02 5.6873482747e+02 4.2243049172e+02 -1.4449850090e+03 3.8546639837e+01 2.4000000000e+03 1.5026614368e+00 8.7513513514e-01
|
||||
185 -2.5050848653e+02 6.2791210989e+04 -4.1478905869e+02 1.6428057216e+02 5.6779406021e+02 4.2243049172e+02 -1.4445369588e+03 3.9523348183e+01 2.4000000000e+03 1.5025875717e+00 8.7553303303e-01
|
||||
186 -2.5054670990e+02 6.2816521308e+04 -4.1462662036e+02 1.6407991045e+02 5.6918218572e+02 4.2243049172e+02 -1.4455608703e+03 3.9321572508e+01 2.4000000000e+03 1.5049353242e+00 8.7573385886e-01
|
||||
187 -2.5049035266e+02 6.2782053308e+04 -4.1342370900e+02 1.6293335634e+02 5.6804553185e+02 4.2243049172e+02 -1.4426321880e+03 3.8732455397e+01 2.4000000000e+03 1.5049918443e+00 8.7620495495e-01
|
||||
188 -2.5074537792e+02 6.2907439469e+04 -4.1437504051e+02 1.6362966259e+02 5.6776601983e+02 4.2243049172e+02 -1.4433787733e+03 3.8807221293e+01 2.4000000000e+03 1.5054284632e+00 8.7636636637e-01
|
||||
189 -2.5074428489e+02 6.2908545464e+04 -4.1555552336e+02 1.6481123847e+02 5.6871502672e+02 4.2243049172e+02 -1.4454134017e+03 3.8712359867e+01 2.4000000000e+03 1.5051129609e+00 8.7470908408e-01
|
||||
190 -2.5019215027e+02 6.2636907803e+04 -4.1387752409e+02 1.6368537382e+02 5.6794617240e+02 4.2243049172e+02 -1.4431024151e+03 3.8848226886e+01 2.4000000000e+03 1.5015732050e+00 8.7575262763e-01
|
||||
191 -2.5058881928e+02 6.2832694133e+04 -4.1474660231e+02 1.6415778302e+02 5.6893677497e+02 4.2243049172e+02 -1.4457464569e+03 3.9632587945e+01 2.4000000000e+03 1.5065943450e+00 8.7535660661e-01
|
||||
192 -2.5041985703e+02 6.2749464238e+04 -4.1148386588e+02 1.6106400885e+02 5.6781757151e+02 4.2243049172e+02 -1.4410618394e+03 3.9329910288e+01 2.4000000000e+03 1.5040833950e+00 8.7748310811e-01
|
||||
193 -2.5032856213e+02 6.2703031595e+04 -4.1320301675e+02 1.6287445462e+02 5.6754315190e+02 4.2243049172e+02 -1.4426511255e+03 3.9474465177e+01 2.4000000000e+03 1.5043095052e+00 8.7565690691e-01
|
||||
194 -2.5038369891e+02 6.2726260582e+04 -4.1485622366e+02 1.6447252475e+02 5.6845174468e+02 4.2243049172e+02 -1.4445744584e+03 3.8835998314e+01 2.4000000000e+03 1.5054510385e+00 8.7532657658e-01
|
||||
195 -2.5060247781e+02 6.2836689012e+04 -4.1612345892e+02 1.6552098112e+02 5.6895532882e+02 4.2243049172e+02 -1.4471315173e+03 3.9622237857e+01 2.4000000000e+03 1.5079022497e+00 8.7556118619e-01
|
||||
196 -2.5061718991e+02 6.2844245345e+04 -4.1401245197e+02 1.6339526207e+02 5.6803003195e+02 4.2243049172e+02 -1.4433691554e+03 3.8896179742e+01 2.4000000000e+03 1.5145075172e+00 8.7579954955e-01
|
||||
197 -2.5048712113e+02 6.2782347477e+04 -4.1483559377e+02 1.6434847263e+02 5.6775370528e+02 4.2243049172e+02 -1.4443957421e+03 3.9375951318e+01 2.4000000000e+03 1.5142029971e+00 8.7569444444e-01
|
||||
198 -2.5038181125e+02 6.2728845931e+04 -4.1347531474e+02 1.6309350349e+02 5.6896056621e+02 4.2243049172e+02 -1.4441396326e+03 3.9273259915e+01 2.4000000000e+03 1.5109300613e+00 8.7522710210e-01
|
||||
199 -2.5039511894e+02 6.2738290500e+04 -4.1399544169e+02 1.6360032275e+02 5.6946189275e+02 4.2243049172e+02 -1.4458220411e+03 3.9934214996e+01 2.4000000000e+03 1.5113133192e+00 8.7575450450e-01
|
||||
|
|
@ -0,0 +1,25 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<project id="qmc-ref" series="0"/>
|
||||
<include href="FeCO6.structure.xml"/>
|
||||
<include href="FeCO6.wfnoj.xml"/>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
||||
<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
|
||||
<pairpot name="PseudoPot" type="pseudo" source="ion0" wavefunction="psi0" format="xml">
|
||||
<pseudo elementType="C" href="C.BFD.xml"/>
|
||||
<pseudo elementType="Fe" href="Fe.BFD.xml"/>
|
||||
<pseudo elementType="O" href="O.BFD.xml"/>
|
||||
</pairpot>
|
||||
</hamiltonian>
|
||||
<qmc method="vmc" move="pbyp">
|
||||
<parameter name="walkers" > 1 </parameter>
|
||||
<parameter name="blocks" > 200 </parameter>
|
||||
<parameter name="steps" > 100 </parameter>
|
||||
<parameter name="subSteps" > 3 </parameter>
|
||||
<parameter name="timestep" > 0.1 </parameter>
|
||||
<parameter name="warmupSteps" > 50 </parameter>
|
||||
<parameter name="samples" > 160000 </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
||||
|
|
@ -0,0 +1,436 @@
|
|||
Input file(s): vmc_b3lyp_noj.in.xml
|
||||
|
||||
=====================================================
|
||||
QMCPACK 3.4.0
|
||||
|
||||
(c) Copyright 2003- QMCPACK developers
|
||||
|
||||
Please cite:
|
||||
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
|
||||
https://doi.org/10.1088/1361-648X/aab9c3
|
||||
|
||||
Git branch: HEAD
|
||||
Last git commit: ea23ca60d73178e72bd4639677282e070a3be112
|
||||
Last git commit date: Tue Jun 26 14:08:17 2018 -0500
|
||||
Last git commit subject: New Converged Pyscf references for FeCO6
|
||||
=====================================================
|
||||
Global options
|
||||
|
||||
MPI Nodes = 512
|
||||
MPI Nodes per group = 512
|
||||
MPI Group ID = 0
|
||||
OMP_NUM_THREADS = 64
|
||||
|
||||
Precision used in this calculation, see definitions in the manual:
|
||||
Base precision = double
|
||||
Full precision = double
|
||||
|
||||
Input XML = vmc_b3lyp_noj.in.xml
|
||||
|
||||
Project = vmc_b3lyp_noj
|
||||
date = 2018-07-05 12:50:46 UTC
|
||||
host = Q02-I4-J01.vesta.itd
|
||||
|
||||
Random Number
|
||||
-------------
|
||||
Offset for the random number seeds based on time: 38
|
||||
|
||||
Range of prime numbers to use as seeds over processors and threads = 173-386543
|
||||
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: ion0
|
||||
All the species have the same mass 1
|
||||
Particle set size: 13
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: e
|
||||
All the species have the same mass 1
|
||||
Particle set size: 74
|
||||
|
||||
Wavefunction setup:
|
||||
-------------------
|
||||
Name: psi0
|
||||
LCAO: SoaAtomicBasisSet<MultiQuintic,1>
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
|
||||
Distance table for dissimilar particles (A-B):
|
||||
source: ion0 target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
Reading BasisSet from HDF5 file:/projects/catalyst/abenali/TESTS/FeCO6_b3lyp_pyscf/FeCO6.h5
|
||||
<input node="atomicBasisSet" name="bfd-vtz" Morder="pyscf" angular="spherical" elementType="Fe" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for Fe
|
||||
Spherical Harmonics contain (-1)^m factor
|
||||
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 1 0 0
|
||||
R(n,l,m,s) 10 2 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 2 0 0
|
||||
R(n,l,m,s) 13 2 0 0
|
||||
R(n,l,m,s) 14 3 0 0
|
||||
R(n,l,m,s) 15 3 0 0
|
||||
R(n,l,m,s) 16 4 0 0
|
||||
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Adding 9 spherical orbitals
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 17
|
||||
Basis size = 63
|
||||
|
||||
<input node="atomicBasisSet" name="bfd-vtz" Morder="pyscf" angular="spherical" elementType="C" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for C
|
||||
Spherical Harmonics contain (-1)^m factor
|
||||
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 1 0 0
|
||||
R(n,l,m,s) 4 1 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 2 0 0
|
||||
R(n,l,m,s) 7 2 0 0
|
||||
R(n,l,m,s) 8 3 0 0
|
||||
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Maximum Angular Momentum = 3
|
||||
Number of Radial functors = 9
|
||||
Basis size = 29
|
||||
|
||||
<input node="atomicBasisSet" name="bfd-vtz" Morder="pyscf" angular="spherical" elementType="O" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for O
|
||||
Spherical Harmonics contain (-1)^m factor
|
||||
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 1 0 0
|
||||
R(n,l,m,s) 4 1 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 2 0 0
|
||||
R(n,l,m,s) 7 2 0 0
|
||||
R(n,l,m,s) 8 3 0 0
|
||||
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Maximum Angular Momentum = 3
|
||||
Number of Radial functors = 9
|
||||
Basis size = 29
|
||||
|
||||
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Creating a determinant updet group=0 sposet=updet
|
||||
Reusing a SPO set updet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
Creating a determinant downdet group=1 sposet=downdet
|
||||
Reusing a SPO set downdet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
FermionWF = SlaterDet
|
||||
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: ion0
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named IonIon
|
||||
|
||||
ECPotential builder for pseudopotential
|
||||
|
||||
Adding pseudopotential for C
|
||||
Linear grid ri=0 rf=10 npts = 10001
|
||||
ECPComponentBuilder::buildSemiLocalAndLocal
|
||||
Assuming Hartree unit
|
||||
Number of angular momentum channels 2
|
||||
Maximum angular momentum channel 1
|
||||
Creating a Linear Grid Rmax=1.7
|
||||
Using global grid with delta = 0.001
|
||||
Making L=1 a local potential with a radial cutoff of 9.999
|
||||
Non-local pseudopotential parameters
|
||||
Maximum angular mementum = 0
|
||||
Number of non-local channels = 1
|
||||
l(0)=0
|
||||
Cutoff radius = 1.7
|
||||
Spherical grids and weights:
|
||||
1 0 0 0.08333333333
|
||||
-1 1.224646799e-16 0 0.08333333333
|
||||
0.4472135955 0.894427191 0 0.08333333333
|
||||
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
|
||||
0.4472135955 0.2763932023 0.8506508084 0.08333333333
|
||||
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
|
||||
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
|
||||
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
|
||||
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
|
||||
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
|
||||
Maximum cutoff radius 1.7
|
||||
|
||||
Adding pseudopotential for Fe
|
||||
Linear grid ri=0 rf=10 npts = 10001
|
||||
ECPComponentBuilder::buildSemiLocalAndLocal
|
||||
Assuming Hartree unit
|
||||
Number of angular momentum channels 3
|
||||
Maximum angular momentum channel 2
|
||||
Creating a Linear Grid Rmax=1.355653
|
||||
Using global grid with delta = 0.001
|
||||
Making L=2 a local potential with a radial cutoff of 9.999
|
||||
Non-local pseudopotential parameters
|
||||
Maximum angular mementum = 1
|
||||
Number of non-local channels = 2
|
||||
l(0)=0
|
||||
l(1)=1
|
||||
Cutoff radius = 1.356
|
||||
Spherical grids and weights:
|
||||
1 0 0 0.08333333333
|
||||
-1 1.224646799e-16 0 0.08333333333
|
||||
0.4472135955 0.894427191 0 0.08333333333
|
||||
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
|
||||
0.4472135955 0.2763932023 0.8506508084 0.08333333333
|
||||
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
|
||||
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
|
||||
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
|
||||
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
|
||||
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
|
||||
Maximum cutoff radius 1.356
|
||||
|
||||
Adding pseudopotential for O
|
||||
Linear grid ri=0 rf=10 npts = 10001
|
||||
ECPComponentBuilder::buildSemiLocalAndLocal
|
||||
Assuming Hartree unit
|
||||
Number of angular momentum channels 2
|
||||
Maximum angular momentum channel 1
|
||||
Creating a Linear Grid Rmax=1.31
|
||||
Using global grid with delta = 0.001
|
||||
Making L=1 a local potential with a radial cutoff of 9.999
|
||||
Non-local pseudopotential parameters
|
||||
Maximum angular mementum = 0
|
||||
Number of non-local channels = 1
|
||||
l(0)=0
|
||||
Cutoff radius = 1.31
|
||||
Spherical grids and weights:
|
||||
1 0 0 0.08333333333
|
||||
-1 1.224646799e-16 0 0.08333333333
|
||||
0.4472135955 0.894427191 0 0.08333333333
|
||||
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
|
||||
0.4472135955 0.2763932023 0.8506508084 0.08333333333
|
||||
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
|
||||
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
|
||||
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
|
||||
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
|
||||
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
|
||||
Maximum cutoff radius 1.31
|
||||
QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
|
||||
|
||||
Using NonLocalECP potential
|
||||
Maximum grid on a sphere for NonLocalECPotential: 12
|
||||
QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
|
||||
ECPotential::Rmax 9.999
|
||||
QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
|
||||
|
||||
QMCHamiltonian::add2WalkerProperty added
|
||||
5 to P::PropertyList
|
||||
0 to P::Collectables
|
||||
starting Index of the observables in P::PropertyList = 9
|
||||
ParticleSetPool::randomize
|
||||
<init source="ion0" target="e">
|
||||
</init>
|
||||
Initialization Execution time = 3.957 secs
|
||||
=========================================================
|
||||
Summary of QMC systems
|
||||
=========================================================
|
||||
ParticleSetPool has:
|
||||
|
||||
ParticleSet e : 0 39 74
|
||||
|
||||
74
|
||||
|
||||
u 1.4614347337e+00 -5.0228837425e-01 4.1463492596e-01
|
||||
u -4.2180049217e-01 -1.1928165749e+00 9.7942379572e-01
|
||||
u 1.2702709076e-01 1.2743787868e+00 9.5907382711e-01
|
||||
u -1.0575905587e+00 -1.1954275173e+00 1.1158169338e-01
|
||||
u 7.4488807937e-02 5.1125942451e-01 -1.5142872790e+00
|
||||
u 1.5986313301e+00 -6.0602132121e-02 -2.6704672609e-02
|
||||
u 1.5225388376e+00 4.0330193490e-01 2.8147870115e-01
|
||||
u -7.9637018089e-01 1.1095281013e-01 -1.3832861515e+00
|
||||
u -7.8351532488e-01 -2.1937703163e-01 4.6553003537e+00
|
||||
u -4.1142868249e-01 -2.2974530763e-01 5.1260537175e+00
|
||||
(... and 64 more particle positions ...)
|
||||
|
||||
ParticleSet ion0 : 0 1 7 13
|
||||
|
||||
13
|
||||
|
||||
Fe 2.4566439619e-06 -1.8897261246e-07 -1.8897261246e-07
|
||||
C 6.9919866609e-06 -1.3642688784e-02 4.4230710463e+00
|
||||
O -5.6502811124e-05 -7.8540608217e-02 6.5288523933e+00
|
||||
C 4.3520247140e+00 -2.5889247907e-05 -2.5511302682e-05
|
||||
O 6.4595489554e+00 -3.2125344118e-05 -3.1747398893e-05
|
||||
C -4.3520160212e+00 2.5133357457e-05 2.4755412232e-05
|
||||
O -6.4595402626e+00 3.1558426280e-05 3.1180481055e-05
|
||||
C -3.5904796367e-06 1.3643066729e-02 -4.4230708574e+00
|
||||
O 4.7243153114e-05 7.8541175134e-02 -6.5288520154e+00
|
||||
C -5.2912331488e-06 -4.4162636859e+00 1.2432697146e-02
|
||||
(... and 3 more particle positions ...)
|
||||
|
||||
Hamiltonian h0
|
||||
Kinetic Kinetic energy
|
||||
ElecElec CoulombAA source/target e
|
||||
|
||||
IonIon CoulombAA source/target ion0
|
||||
|
||||
LocalECP LocalECPotential: ion0
|
||||
NonLocalECP NonLocalECPotential: ion0
|
||||
|
||||
=========================================================
|
||||
Start VMCSingleOMP
|
||||
File Root vmc_b3lyp_noj.s000 append = no
|
||||
=========================================================
|
||||
Adding 64 walkers to 0 existing sets
|
||||
Total number of walkers: 3.2768000000e+04
|
||||
Total weight: 3.2768000000e+04
|
||||
Resetting Properties of the walkers 1 x 14
|
||||
|
||||
<vmc function="put">
|
||||
qmc_counter=0 my_counter=0
|
||||
time step = 1.0000000000e-01
|
||||
blocks = 200
|
||||
steps = 100
|
||||
substeps = 3
|
||||
current = 0
|
||||
target samples = 1.6000000000e+05
|
||||
walkers/mpi = 64
|
||||
|
||||
stepsbetweensamples = 4000
|
||||
<parameter name="blocks" condition="int">200</parameter>
|
||||
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
||||
<parameter name="check_properties" condition="int">100</parameter>
|
||||
<parameter name="checkproperties" condition="int">100</parameter>
|
||||
<parameter name="current" condition="int">0</parameter>
|
||||
<parameter name="dmcwalkersperthread" condition="real">5.0000000000e+00</parameter>
|
||||
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
||||
<parameter name="record_configs" condition="int">0</parameter>
|
||||
<parameter name="record_walkers" condition="int">4000</parameter>
|
||||
<parameter name="recordconfigs" condition="int">0</parameter>
|
||||
<parameter name="recordwalkers" condition="int">4000</parameter>
|
||||
<parameter name="rewind" condition="int">0</parameter>
|
||||
<parameter name="samples" condition="real">1.6000000000e+05</parameter>
|
||||
<parameter name="samplesperthread" condition="real">5.0000000000e+00</parameter>
|
||||
<parameter name="steps" condition="int">100</parameter>
|
||||
<parameter name="stepsbetweensamples" condition="int">4000</parameter>
|
||||
<parameter name="store_configs" condition="int">0</parameter>
|
||||
<parameter name="storeconfigs" condition="int">0</parameter>
|
||||
<parameter name="sub_steps" condition="int">3</parameter>
|
||||
<parameter name="substeps" condition="int">3</parameter>
|
||||
<parameter name="tau" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="time_step" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="timestep" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="use_drift" condition="string">yes</parameter>
|
||||
<parameter name="usedrift" condition="string">yes</parameter>
|
||||
<parameter name="walkers" condition="int">64</parameter>
|
||||
<parameter name="warmup_steps" condition="int">50</parameter>
|
||||
<parameter name="warmupsteps" condition="int">50</parameter>
|
||||
DumpConfig==false Nothing (configurations, state) will be saved.
|
||||
Walker Samples are dumped every 4000 steps.
|
||||
</vmc>
|
||||
Adding a default LocalEnergyEstimator for the MainEstimator
|
||||
CloneManager::makeClones makes 64 clones for W/Psi/H.
|
||||
Cloning methods for both Psi and H are used
|
||||
===== Memory Usage before cloning =====
|
||||
Allocated heap: 27.35 MB, avail. heap: 16228.63 MB
|
||||
Allocated stack: 0.02 MB, avail. stack: 16228.63 MB
|
||||
==================================================
|
||||
===== Memory Usage after cloning =====
|
||||
Allocated heap: 1040.00 MB, avail. heap: 15215.98 MB
|
||||
Allocated stack: 0.02 MB, avail. stack: 15215.98 MB
|
||||
==================================================
|
||||
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
|
||||
|
||||
Using Particle by Particle moves
|
||||
Walker moves with drift
|
||||
Total Sample Size =163840
|
||||
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
|
||||
Using Locality Approximation
|
||||
===== Memory Usage after the buffer registration =====
|
||||
Allocated heap: 1040.00 MB, avail. heap: 15215.98 MB
|
||||
Allocated stack: 0.02 MB, avail. stack: 15215.98 MB
|
||||
==================================================
|
||||
Anonymous Buffer size per walker : 114368 Bytes.
|
||||
MEMORY increase 6 MB VMCSingleOMP::resetRun
|
||||
====================================================
|
||||
SimpleFixedNodeBranch::finalize after a VMC block
|
||||
QMC counter = 0
|
||||
time step = 0.1
|
||||
reference energy = -250.415
|
||||
reference variance = 40.6174
|
||||
====================================================
|
||||
QMC Execution time = 5.5322e+03 secs
|
||||
Total Execution time = 5.5323e+03 secs
|
||||
|
||||
=========================================================
|
||||
A new xml input file : vmc_b3lyp_noj.s000.cont.xml
|
||||
|
|
@ -0,0 +1,201 @@
|
|||
# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP BlockWeight BlockCPU AcceptRatio
|
||||
0 -2.5043428227e+02 6.2756382144e+04 -4.1432163709e+02 1.6388735481e+02 5.6867453582e+02 4.2243049172e+02 -1.4445467044e+03 3.9120039771e+01 3.2768000000e+06 2.6675242092e+01 8.7571636441e-01
|
||||
1 -2.5043399727e+02 6.2757081854e+04 -4.1427222956e+02 1.6383823228e+02 5.6863563338e+02 4.2243049172e+02 -1.4444536067e+03 3.9115252060e+01 3.2768000000e+06 2.6674114942e+01 8.7572420825e-01
|
||||
2 -2.5042857247e+02 6.2753671095e+04 -4.1431134827e+02 1.6388277580e+02 5.6863971938e+02 4.2243049172e+02 -1.4444993772e+03 3.9117817846e+01 3.2768000000e+06 2.6675871006e+01 8.7574217375e-01
|
||||
3 -2.5043083781e+02 6.2754661706e+04 -4.1426886366e+02 1.6383802585e+02 5.6861319162e+02 4.2243049172e+02 -1.4444408435e+03 3.9128296487e+01 3.2768000000e+06 2.6673146678e+01 8.7573914949e-01
|
||||
4 -2.5043546791e+02 6.2757011846e+04 -4.1424670862e+02 1.6381124071e+02 5.6858366710e+02 4.2243049172e+02 -1.4443757728e+03 3.9114905348e+01 3.2768000000e+06 2.6673972987e+01 8.7577763188e-01
|
||||
5 -2.5044404065e+02 6.2761127535e+04 -4.1430003607e+02 1.6385599542e+02 5.6860474428e+02 4.2243049172e+02 -1.4444424873e+03 3.9107215227e+01 3.2768000000e+06 2.6675228580e+01 8.7573677957e-01
|
||||
6 -2.5043465465e+02 6.2757125663e+04 -4.1428791955e+02 1.6385326489e+02 5.6863458911e+02 4.2243049172e+02 -1.4444648213e+03 3.9111820921e+01 3.2768000000e+06 2.6675668779e+01 8.7575966088e-01
|
||||
7 -2.5043633715e+02 6.2757723579e+04 -4.1428259318e+02 1.6384625603e+02 5.6860841672e+02 4.2243049172e+02 -1.4444356328e+03 3.9114131190e+01 3.2768000000e+06 2.6675257447e+01 8.7574301367e-01
|
||||
8 -2.5044182636e+02 6.2760176816e+04 -4.1428193137e+02 1.6384010500e+02 5.6861265212e+02 4.2243049172e+02 -1.4444453184e+03 3.9120243183e+01 3.2768000000e+06 2.6674724111e+01 8.7574705244e-01
|
||||
9 -2.5043127295e+02 6.2755215804e+04 -4.1435268392e+02 1.6392141096e+02 5.6864785404e+02 4.2243049172e+02 -1.4445569676e+03 3.9125937964e+01 3.2768000000e+06 2.6675868932e+01 8.7569899550e-01
|
||||
10 -2.5043485680e+02 6.2757073637e+04 -4.1429543190e+02 1.6386057510e+02 5.6862008848e+02 4.2243049172e+02 -1.4444557198e+03 3.9109707732e+01 3.2768000000e+06 2.6674585406e+01 8.7574301505e-01
|
||||
11 -2.5042933081e+02 6.2754000865e+04 -4.1426078535e+02 1.6383145454e+02 5.6859979970e+02 4.2243049172e+02 -1.4444192196e+03 3.9128142823e+01 3.2768000000e+06 2.6675435178e+01 8.7574237583e-01
|
||||
12 -2.5043378974e+02 6.2756555372e+04 -4.1430131674e+02 1.6386752700e+02 5.6861678017e+02 4.2243049172e+02 -1.4444546190e+03 3.9106030355e+01 3.2768000000e+06 2.6675346443e+01 8.7574223424e-01
|
||||
13 -2.5043283377e+02 6.2755957855e+04 -4.1426583593e+02 1.6383300216e+02 5.6862201084e+02 4.2243049172e+02 -1.4444265561e+03 3.9108217616e+01 3.2768000000e+06 2.6676143676e+01 8.7574281022e-01
|
||||
14 -2.5043839371e+02 6.2758846087e+04 -4.1423359657e+02 1.6379520286e+02 5.6856512655e+02 4.2243049172e+02 -1.4443442521e+03 3.9115037303e+01 3.2768000000e+06 2.6672194741e+01 8.7576791299e-01
|
||||
15 -2.5043695121e+02 6.2757643466e+04 -4.1429993334e+02 1.6386298212e+02 5.6861435529e+02 4.2243049172e+02 -1.4444543433e+03 3.9109562979e+01 3.2768000000e+06 2.6676400491e+01 8.7572079495e-01
|
||||
16 -2.5043494545e+02 6.2757146726e+04 -4.1427869904e+02 1.6384375359e+02 5.6860618014e+02 4.2243049172e+02 -1.4444315467e+03 3.9116175856e+01 3.2768000000e+06 2.6673413023e+01 8.7574177785e-01
|
||||
17 -2.5043649930e+02 6.2757528076e+04 -4.1421838862e+02 1.6378188931e+02 5.6856150921e+02 4.2243049172e+02 -1.4443086419e+03 3.9098252401e+01 3.2768000000e+06 2.6674253306e+01 8.7578018876e-01
|
||||
18 -2.5043406934e+02 6.2757452836e+04 -4.1425972683e+02 1.6382565749e+02 5.6858494308e+02 4.2243049172e+02 -1.4444017952e+03 3.9126633552e+01 3.2768000000e+06 2.6673838208e+01 8.7574860581e-01
|
||||
19 -2.5043509322e+02 6.2757054084e+04 -4.1428832716e+02 1.6385323394e+02 5.6860407012e+02 4.2243049172e+02 -1.4444364159e+03 3.9113526919e+01 3.2768000000e+06 2.6675599950e+01 8.7575290302e-01
|
||||
20 -2.5043442807e+02 6.2756595947e+04 -4.1425027612e+02 1.6381584805e+02 5.6859514406e+02 4.2243049172e+02 -1.4443917310e+03 3.9115819091e+01 3.2768000000e+06 2.6675267369e+01 8.7573291675e-01
|
||||
21 -2.5043369226e+02 6.2756774644e+04 -4.1430050353e+02 1.6386681126e+02 5.6861026038e+02 4.2243049172e+02 -1.4444497615e+03 3.9108505865e+01 3.2768000000e+06 2.6675166179e+01 8.7574692322e-01
|
||||
22 -2.5043219902e+02 6.2755946882e+04 -4.1428993407e+02 1.6385773505e+02 5.6862230741e+02 4.2243049172e+02 -1.4444854871e+03 3.9142753885e+01 3.2768000000e+06 2.6674445734e+01 8.7571144310e-01
|
||||
23 -2.5043867015e+02 6.2758726877e+04 -4.1428703482e+02 1.6384836467e+02 5.6859271771e+02 4.2243049172e+02 -1.4444574046e+03 3.9147160319e+01 3.2768000000e+06 2.6674150080e+01 8.7573877008e-01
|
||||
24 -2.5043149782e+02 6.2755071662e+04 -4.1428325577e+02 1.6385175795e+02 5.6861185347e+02 4.2243049172e+02 -1.4444436893e+03 3.9118088360e+01 3.2768000000e+06 2.6675302534e+01 8.7574194006e-01
|
||||
25 -2.5043330298e+02 6.2755846394e+04 -4.1427698076e+02 1.6384367777e+02 5.6858475025e+02 4.2243049172e+02 -1.4444229754e+03 3.9130752699e+01 3.2768000000e+06 2.6674426509e+01 8.7575331817e-01
|
||||
26 -2.5043159135e+02 6.2755983194e+04 -4.1427012882e+02 1.6383853747e+02 5.6858897617e+02 4.2243049172e+02 -1.4444187531e+03 3.9129156443e+01 3.2768000000e+06 2.6676597314e+01 8.7576351544e-01
|
||||
27 -2.5043542879e+02 6.2757206477e+04 -4.1425236361e+02 1.6381693482e+02 5.6860355308e+02 4.2243049172e+02 -1.4444072827e+03 3.9120874295e+01 3.2768000000e+06 2.6672103548e+01 8.7571654999e-01
|
||||
28 -2.5043288217e+02 6.2755773378e+04 -4.1427770822e+02 1.6384482605e+02 5.6861607142e+02 4.2243049172e+02 -1.4444440392e+03 3.9119767893e+01 3.2768000000e+06 2.6675065834e+01 8.7573865598e-01
|
||||
29 -2.5043119986e+02 6.2756077758e+04 -4.1427142919e+02 1.6384022933e+02 5.6858633070e+02 4.2243049172e+02 -1.4444018711e+03 3.9113619465e+01 3.2768000000e+06 2.6674728864e+01 8.7575465709e-01
|
||||
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|
||||
174 -2.5043247918e+02 6.2755604131e+04 -4.1427664737e+02 1.6384416820e+02 5.6857403158e+02 4.2243049172e+02 -1.4444328224e+03 3.9151651731e+01 3.2768000000e+06 2.6675457078e+01 8.7574287071e-01
|
||||
175 -2.5043934173e+02 6.2759345898e+04 -4.1429285178e+02 1.6385351005e+02 5.6859699574e+02 4.2243049172e+02 -1.4444465061e+03 3.9126166889e+01 3.2768000000e+06 2.6674227424e+01 8.7573714798e-01
|
||||
176 -2.5043652847e+02 6.2757585546e+04 -4.1431967192e+02 1.6388314346e+02 5.6864429787e+02 4.2243049172e+02 -1.4445059381e+03 3.9111476612e+01 3.2768000000e+06 2.6677083543e+01 8.7570174209e-01
|
||||
177 -2.5044175099e+02 6.2760584997e+04 -4.1424034470e+02 1.6379859371e+02 5.6858209866e+02 4.2243049172e+02 -1.4443624509e+03 3.9109515799e+01 3.2768000000e+06 2.6673347813e+01 8.7574931927e-01
|
||||
178 -2.5043884092e+02 6.2758735570e+04 -4.1427812557e+02 1.6383928466e+02 5.6862988626e+02 4.2243049172e+02 -1.4444569533e+03 3.9118449766e+01 3.2768000000e+06 2.6676014530e+01 8.7572753769e-01
|
||||
179 -2.5043339935e+02 6.2755937342e+04 -4.1424802505e+02 1.6381462570e+02 5.6862155777e+02 4.2243049172e+02 -1.4443960182e+03 3.9095943641e+01 3.2768000000e+06 2.6676403546e+01 8.7573401099e-01
|
||||
180 -2.5043765910e+02 6.2758212080e+04 -4.1425188604e+02 1.6381422694e+02 5.6859194594e+02 4.2243049172e+02 -1.4444018292e+03 3.9127505492e+01 3.2768000000e+06 2.6675597110e+01 8.7576047193e-01
|
||||
181 -2.5044028156e+02 6.2759541590e+04 -4.1425471358e+02 1.6381443202e+02 5.6855958119e+02 4.2243049172e+02 -1.4443862998e+03 3.9141513275e+01 3.2768000000e+06 2.6673518359e+01 8.7574636373e-01
|
||||
182 -2.5043496899e+02 6.2757288613e+04 -4.1433375587e+02 1.6389878687e+02 5.6862509137e+02 4.2243049172e+02 -1.4445126516e+03 3.9123312664e+01 3.2768000000e+06 2.6675933858e+01 8.7573271330e-01
|
||||
183 -2.5043589306e+02 6.2757329411e+04 -4.1424738352e+02 1.6381149046e+02 5.6857448827e+02 4.2243049172e+02 -1.4443487905e+03 3.9096427000e+01 3.2768000000e+06 2.6675339475e+01 8.7575876872e-01
|
||||
184 -2.5043854364e+02 6.2758608163e+04 -4.1427506507e+02 1.6383652143e+02 5.6858088735e+02 4.2243049172e+02 -1.4444090577e+03 3.9122613565e+01 3.2768000000e+06 2.6674512214e+01 8.7573313120e-01
|
||||
185 -2.5043928564e+02 6.2758901492e+04 -4.1429264159e+02 1.6385335595e+02 5.6860658460e+02 4.2243049172e+02 -1.4444735599e+03 3.9143842005e+01 3.2768000000e+06 2.6674527686e+01 8.7572289682e-01
|
||||
186 -2.5043177722e+02 6.2755202080e+04 -4.1428117846e+02 1.6384940124e+02 5.6859798067e+02 4.2243049172e+02 -1.4444256331e+03 3.9115982248e+01 3.2768000000e+06 2.6672760563e+01 8.7572733286e-01
|
||||
187 -2.5043419125e+02 6.2756800276e+04 -4.1428888417e+02 1.6385469291e+02 5.6860521073e+02 4.2243049172e+02 -1.4444429413e+03 3.9118354641e+01 3.2768000000e+06 2.6674878242e+01 8.7570760504e-01
|
||||
188 -2.5043477381e+02 6.2756385356e+04 -4.1426461084e+02 1.6382983702e+02 5.6859972420e+02 4.2243049172e+02 -1.4444037816e+03 3.9108954831e+01 3.2768000000e+06 2.6673755847e+01 8.7576948286e-01
|
||||
189 -2.5042831401e+02 6.2753844160e+04 -4.1428360783e+02 1.6385529383e+02 5.6860333413e+02 4.2243049172e+02 -1.4444530274e+03 3.9135593720e+01 3.2768000000e+06 2.6676026753e+01 8.7571608397e-01
|
||||
190 -2.5042891277e+02 6.2754101305e+04 -4.1428298225e+02 1.6385406948e+02 5.6860181421e+02 4.2243049172e+02 -1.4444226807e+03 3.9107392516e+01 3.2768000000e+06 2.6677872479e+01 8.7573942305e-01
|
||||
191 -2.5044021755e+02 6.2759608865e+04 -4.1434183169e+02 1.6390161414e+02 5.6859759504e+02 4.2243049172e+02 -1.4444838565e+03 3.9113938059e+01 3.2768000000e+06 2.6675689506e+01 8.7571645926e-01
|
||||
192 -2.5043254120e+02 6.2755718734e+04 -4.1430232471e+02 1.6386978352e+02 5.6858198983e+02 4.2243049172e+02 -1.4444053203e+03 3.9090514059e+01 3.2768000000e+06 2.6675515417e+01 8.7572257102e-01
|
||||
193 -2.5043336506e+02 6.2757003999e+04 -4.1428005120e+02 1.6384668614e+02 5.6859475073e+02 4.2243049172e+02 -1.4444250873e+03 3.9119793697e+01 3.2768000000e+06 2.6675262984e+01 8.7574783875e-01
|
||||
194 -2.5043572069e+02 6.2757181181e+04 -4.1424487757e+02 1.6380915687e+02 5.6857722164e+02 4.2243049172e+02 -1.4443625220e+03 3.9109931071e+01 3.2768000000e+06 2.6674378510e+01 8.7575046161e-01
|
||||
195 -2.5043599110e+02 6.2757555898e+04 -4.1429870939e+02 1.6386271829e+02 5.6861926865e+02 4.2243049172e+02 -1.4444724615e+03 3.9123991783e+01 3.2768000000e+06 2.6675194307e+01 8.7571368518e-01
|
||||
196 -2.5043613800e+02 6.2757374493e+04 -4.1426829314e+02 1.6383215514e+02 5.6861105086e+02 4.2243049172e+02 -1.4444196335e+03 3.9109797782e+01 3.2768000000e+06 2.6674082645e+01 8.7574733975e-01
|
||||
197 -2.5043394513e+02 6.2756488052e+04 -4.1424920134e+02 1.6381525621e+02 5.6856823996e+02 4.2243049172e+02 -1.4443603018e+03 3.9112368764e+01 3.2768000000e+06 2.6673106050e+01 8.7573934744e-01
|
||||
198 -2.5043885045e+02 6.2758886544e+04 -4.1428595315e+02 1.6384710270e+02 5.6860211162e+02 4.2243049172e+02 -1.4444524853e+03 3.9133928774e+01 3.2768000000e+06 2.6674628950e+01 8.7571929244e-01
|
||||
199 -2.5044279711e+02 6.2760720741e+04 -4.1426694258e+02 1.6382414547e+02 5.6859751684e+02 4.2243049172e+02 -1.4444062250e+03 3.9111273834e+01 3.2768000000e+06 2.6676197656e+01 8.7574796385e-01
|
||||
|
|
@ -0,0 +1,436 @@
|
|||
Input file(s): vmc_b3lyp_noj.in.xml
|
||||
|
||||
=====================================================
|
||||
QMCPACK 3.4.0
|
||||
|
||||
(c) Copyright 2003- QMCPACK developers
|
||||
|
||||
Please cite:
|
||||
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
|
||||
https://doi.org/10.1088/1361-648X/aab9c3
|
||||
|
||||
Git branch: HEAD
|
||||
Last git commit: ea23ca60d73178e72bd4639677282e070a3be112-dirty
|
||||
Last git commit date: Tue Jun 26 14:08:17 2018 -0500
|
||||
Last git commit subject: New Converged Pyscf references for FeCO6
|
||||
=====================================================
|
||||
Global options
|
||||
|
||||
MPI Nodes = 1
|
||||
MPI Nodes per group = 1
|
||||
MPI Group ID = 0
|
||||
OMP_NUM_THREADS = 16
|
||||
|
||||
Precision used in this calculation, see definitions in the manual:
|
||||
Base precision = double
|
||||
Full precision = double
|
||||
|
||||
Input XML = vmc_b3lyp_noj.in.xml
|
||||
|
||||
Project = vmc_b3lyp_noj
|
||||
date = 2018-07-05 08:47:03 CDT
|
||||
host = beboplogin2
|
||||
|
||||
Random Number
|
||||
-------------
|
||||
Offset for the random number seeds based on time: 343
|
||||
|
||||
Range of prime numbers to use as seeds over processors and threads = 2333-2437
|
||||
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: ion0
|
||||
All the species have the same mass 1
|
||||
Particle set size: 13
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: e
|
||||
All the species have the same mass 1
|
||||
Particle set size: 74
|
||||
|
||||
Wavefunction setup:
|
||||
-------------------
|
||||
Name: psi0
|
||||
LCAO: SoaAtomicBasisSet<MultiQuintic,1>
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
|
||||
Distance table for dissimilar particles (A-B):
|
||||
source: ion0 target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
Reading BasisSet from HDF5 file:../FeCO6.h5
|
||||
<input node="atomicBasisSet" name="bfd-vtz" Morder="pyscf" angular="spherical" elementType="Fe" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for Fe
|
||||
Spherical Harmonics contain (-1)^m factor
|
||||
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 1 0 0
|
||||
R(n,l,m,s) 10 2 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 2 0 0
|
||||
R(n,l,m,s) 13 2 0 0
|
||||
R(n,l,m,s) 14 3 0 0
|
||||
R(n,l,m,s) 15 3 0 0
|
||||
R(n,l,m,s) 16 4 0 0
|
||||
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Adding 9 spherical orbitals
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 17
|
||||
Basis size = 63
|
||||
|
||||
<input node="atomicBasisSet" name="bfd-vtz" Morder="pyscf" angular="spherical" elementType="C" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for C
|
||||
Spherical Harmonics contain (-1)^m factor
|
||||
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 1 0 0
|
||||
R(n,l,m,s) 4 1 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 2 0 0
|
||||
R(n,l,m,s) 7 2 0 0
|
||||
R(n,l,m,s) 8 3 0 0
|
||||
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Maximum Angular Momentum = 3
|
||||
Number of Radial functors = 9
|
||||
Basis size = 29
|
||||
|
||||
<input node="atomicBasisSet" name="bfd-vtz" Morder="pyscf" angular="spherical" elementType="O" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for O
|
||||
Spherical Harmonics contain (-1)^m factor
|
||||
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 1 0 0
|
||||
R(n,l,m,s) 4 1 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 2 0 0
|
||||
R(n,l,m,s) 7 2 0 0
|
||||
R(n,l,m,s) 8 3 0 0
|
||||
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Maximum Angular Momentum = 3
|
||||
Number of Radial functors = 9
|
||||
Basis size = 29
|
||||
|
||||
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Creating a determinant updet group=0 sposet=updet
|
||||
Reusing a SPO set updet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
Creating a determinant downdet group=1 sposet=downdet
|
||||
Reusing a SPO set downdet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
FermionWF = SlaterDet
|
||||
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: ion0
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named IonIon
|
||||
|
||||
ECPotential builder for pseudopotential
|
||||
|
||||
Adding pseudopotential for C
|
||||
Linear grid ri=0 rf=10 npts = 10001
|
||||
ECPComponentBuilder::buildSemiLocalAndLocal
|
||||
Assuming Hartree unit
|
||||
Number of angular momentum channels 2
|
||||
Maximum angular momentum channel 1
|
||||
Creating a Linear Grid Rmax=1.7
|
||||
Using global grid with delta = 0.001
|
||||
Making L=1 a local potential with a radial cutoff of 9.999
|
||||
Non-local pseudopotential parameters
|
||||
Maximum angular mementum = 0
|
||||
Number of non-local channels = 1
|
||||
l(0)=0
|
||||
Cutoff radius = 1.7
|
||||
Spherical grids and weights:
|
||||
1 0 0 0.08333333333
|
||||
-1 1.224646799e-16 0 0.08333333333
|
||||
0.4472135955 0.894427191 0 0.08333333333
|
||||
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
|
||||
0.4472135955 0.2763932023 0.8506508084 0.08333333333
|
||||
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
|
||||
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
|
||||
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
|
||||
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
|
||||
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
|
||||
Maximum cutoff radius 1.7
|
||||
|
||||
Adding pseudopotential for Fe
|
||||
Linear grid ri=0 rf=10 npts = 10001
|
||||
ECPComponentBuilder::buildSemiLocalAndLocal
|
||||
Assuming Hartree unit
|
||||
Number of angular momentum channels 3
|
||||
Maximum angular momentum channel 2
|
||||
Creating a Linear Grid Rmax=1.355653
|
||||
Using global grid with delta = 0.001
|
||||
Making L=2 a local potential with a radial cutoff of 9.999
|
||||
Non-local pseudopotential parameters
|
||||
Maximum angular mementum = 1
|
||||
Number of non-local channels = 2
|
||||
l(0)=0
|
||||
l(1)=1
|
||||
Cutoff radius = 1.356
|
||||
Spherical grids and weights:
|
||||
1 0 0 0.08333333333
|
||||
-1 1.224646799e-16 0 0.08333333333
|
||||
0.4472135955 0.894427191 0 0.08333333333
|
||||
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
|
||||
0.4472135955 0.2763932023 0.8506508084 0.08333333333
|
||||
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
|
||||
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
|
||||
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
|
||||
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
|
||||
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
|
||||
Maximum cutoff radius 1.356
|
||||
|
||||
Adding pseudopotential for O
|
||||
Linear grid ri=0 rf=10 npts = 10001
|
||||
ECPComponentBuilder::buildSemiLocalAndLocal
|
||||
Assuming Hartree unit
|
||||
Number of angular momentum channels 2
|
||||
Maximum angular momentum channel 1
|
||||
Creating a Linear Grid Rmax=1.31
|
||||
Using global grid with delta = 0.001
|
||||
Making L=1 a local potential with a radial cutoff of 9.999
|
||||
Non-local pseudopotential parameters
|
||||
Maximum angular mementum = 0
|
||||
Number of non-local channels = 1
|
||||
l(0)=0
|
||||
Cutoff radius = 1.31
|
||||
Spherical grids and weights:
|
||||
1 0 0 0.08333333333
|
||||
-1 1.224646799e-16 0 0.08333333333
|
||||
0.4472135955 0.894427191 0 0.08333333333
|
||||
-0.4472135955 0.7236067977 0.5257311121 0.08333333333
|
||||
0.4472135955 0.2763932023 0.8506508084 0.08333333333
|
||||
-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
|
||||
0.4472135955 -0.7236067977 0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
|
||||
0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
|
||||
-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
|
||||
0.4472135955 0.2763932023 -0.8506508084 0.08333333333
|
||||
-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
|
||||
Maximum cutoff radius 1.31
|
||||
QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
|
||||
|
||||
Using NonLocalECP potential
|
||||
Maximum grid on a sphere for NonLocalECPotential: 12
|
||||
QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
|
||||
ECPotential::Rmax 9.999
|
||||
QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
|
||||
|
||||
QMCHamiltonian::add2WalkerProperty added
|
||||
5 to P::PropertyList
|
||||
0 to P::Collectables
|
||||
starting Index of the observables in P::PropertyList = 9
|
||||
ParticleSetPool::randomize
|
||||
<init source="ion0" target="e">
|
||||
</init>
|
||||
Initialization Execution time = 0.1882 secs
|
||||
=========================================================
|
||||
Summary of QMC systems
|
||||
=========================================================
|
||||
ParticleSetPool has:
|
||||
|
||||
ParticleSet e : 0 39 74
|
||||
|
||||
74
|
||||
|
||||
u -1.1939420404e-01 2.0937909212e-01 -1.5817412405e+00
|
||||
u -1.4419240406e+00 2.3217184298e-01 6.5340942535e-01
|
||||
u -9.6175855203e-01 -1.2766240414e+00 -7.2438450046e-02
|
||||
u 8.0908192819e-01 8.8438116371e-01 1.0598394365e+00
|
||||
u -1.1801661212e+00 1.0777500871e+00 7.5209320504e-02
|
||||
u 1.3155823127e+00 -7.0622586347e-03 9.1060387949e-01
|
||||
u -4.0209130721e-01 1.4084367563e+00 -6.4391476117e-01
|
||||
u -1.1863485716e+00 9.1731615179e-01 5.5776496650e-01
|
||||
u 2.3372381527e-01 -5.1136850995e-01 5.0616708784e+00
|
||||
u -1.6568707504e-01 -1.3454882728e-01 3.6057024184e+00
|
||||
(... and 64 more particle positions ...)
|
||||
|
||||
ParticleSet ion0 : 0 1 7 13
|
||||
|
||||
13
|
||||
|
||||
Fe 2.4566439619e-06 -1.8897261246e-07 -1.8897261246e-07
|
||||
C 6.9919866609e-06 -1.3642688784e-02 4.4230710463e+00
|
||||
O -5.6502811124e-05 -7.8540608217e-02 6.5288523933e+00
|
||||
C 4.3520247140e+00 -2.5889247907e-05 -2.5511302682e-05
|
||||
O 6.4595489554e+00 -3.2125344118e-05 -3.1747398893e-05
|
||||
C -4.3520160212e+00 2.5133357457e-05 2.4755412232e-05
|
||||
O -6.4595402626e+00 3.1558426280e-05 3.1180481055e-05
|
||||
C -3.5904796367e-06 1.3643066729e-02 -4.4230708574e+00
|
||||
O 4.7243153114e-05 7.8541175134e-02 -6.5288520154e+00
|
||||
C -5.2912331488e-06 -4.4162636859e+00 1.2432697146e-02
|
||||
(... and 3 more particle positions ...)
|
||||
|
||||
Hamiltonian h0
|
||||
Kinetic Kinetic energy
|
||||
ElecElec CoulombAA source/target e
|
||||
|
||||
IonIon CoulombAA source/target ion0
|
||||
|
||||
LocalECP LocalECPotential: ion0
|
||||
NonLocalECP NonLocalECPotential: ion0
|
||||
|
||||
=========================================================
|
||||
Start VMCSingleOMP
|
||||
File Root vmc_b3lyp_noj.s000 append = no
|
||||
=========================================================
|
||||
Adding 16 walkers to 0 existing sets
|
||||
Total number of walkers: 1.6000000000e+01
|
||||
Total weight: 1.6000000000e+01
|
||||
Resetting Properties of the walkers 1 x 14
|
||||
|
||||
<vmc function="put">
|
||||
qmc_counter=0 my_counter=0
|
||||
time step = 1.0000000000e-01
|
||||
blocks = 200
|
||||
steps = 15
|
||||
substeps = 3
|
||||
current = 0
|
||||
target samples = 1.6000000000e+04
|
||||
walkers/mpi = 16
|
||||
|
||||
stepsbetweensamples = 3
|
||||
<parameter name="blocks" condition="int">200</parameter>
|
||||
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
||||
<parameter name="check_properties" condition="int">100</parameter>
|
||||
<parameter name="checkproperties" condition="int">100</parameter>
|
||||
<parameter name="current" condition="int">0</parameter>
|
||||
<parameter name="dmcwalkersperthread" condition="real">1.0000000000e+03</parameter>
|
||||
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
||||
<parameter name="record_configs" condition="int">0</parameter>
|
||||
<parameter name="record_walkers" condition="int">3</parameter>
|
||||
<parameter name="recordconfigs" condition="int">0</parameter>
|
||||
<parameter name="recordwalkers" condition="int">3</parameter>
|
||||
<parameter name="rewind" condition="int">0</parameter>
|
||||
<parameter name="samples" condition="real">1.6000000000e+04</parameter>
|
||||
<parameter name="samplesperthread" condition="real">1.0000000000e+03</parameter>
|
||||
<parameter name="steps" condition="int">15</parameter>
|
||||
<parameter name="stepsbetweensamples" condition="int">3</parameter>
|
||||
<parameter name="store_configs" condition="int">0</parameter>
|
||||
<parameter name="storeconfigs" condition="int">0</parameter>
|
||||
<parameter name="sub_steps" condition="int">3</parameter>
|
||||
<parameter name="substeps" condition="int">3</parameter>
|
||||
<parameter name="tau" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="time_step" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="timestep" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="use_drift" condition="string">yes</parameter>
|
||||
<parameter name="usedrift" condition="string">yes</parameter>
|
||||
<parameter name="walkers" condition="int">16</parameter>
|
||||
<parameter name="warmup_steps" condition="int">50</parameter>
|
||||
<parameter name="warmupsteps" condition="int">50</parameter>
|
||||
DumpConfig==false Nothing (configurations, state) will be saved.
|
||||
Walker Samples are dumped every 3 steps.
|
||||
</vmc>
|
||||
Adding a default LocalEnergyEstimator for the MainEstimator
|
||||
CloneManager::makeClones makes 16 clones for W/Psi/H.
|
||||
Cloning methods for both Psi and H are used
|
||||
===== Memory Usage before cloning =====
|
||||
Available memory on node 0, free + buffers : 119363 MB
|
||||
Memory footprint by rank 0 on node 0 : 68 MB
|
||||
==================================================
|
||||
===== Memory Usage after cloning =====
|
||||
Available memory on node 0, free + buffers : 119345 MB
|
||||
Memory footprint by rank 0 on node 0 : 87 MB
|
||||
==================================================
|
||||
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
||||
|
||||
Using Particle by Particle moves
|
||||
Walker moves with drift
|
||||
Total Sample Size =16000
|
||||
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
||||
Using Locality Approximation
|
||||
===== Memory Usage after the buffer registration =====
|
||||
Available memory on node 0, free + buffers : 119277 MB
|
||||
Memory footprint by rank 0 on node 0 : 157 MB
|
||||
==================================================
|
||||
Anonymous Buffer size per walker : 114368 Bytes.
|
||||
MEMORY increase 1 MB VMCSingleOMP::resetRun
|
||||
====================================================
|
||||
SimpleFixedNodeBranch::finalize after a VMC block
|
||||
QMC counter = 0
|
||||
time step = 0.1
|
||||
reference energy = -250.208
|
||||
reference variance = 16.7191
|
||||
====================================================
|
||||
QMC Execution time = 3.3151e+01 secs
|
||||
Total Execution time = 3.3154e+01 secs
|
||||
|
||||
=========================================================
|
||||
A new xml input file : vmc_b3lyp_noj.s000.cont.xml
|
||||
|
|
@ -0,0 +1,201 @@
|
|||
# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP BlockWeight BlockCPU AcceptRatio
|
||||
0 -2.5099759626e+02 6.3030694884e+04 -4.1096812771e+02 1.5997053145e+02 5.6814822137e+02 4.2243049172e+02 -1.4389962405e+03 3.7449399672e+01 2.4000000000e+02 1.5680398047e-01 8.7727102102e-01
|
||||
1 -2.5101998701e+02 6.3044904749e+04 -4.1595345203e+02 1.6493346502e+02 5.6961823079e+02 4.2243049172e+02 -1.4472408242e+03 3.9238649665e+01 2.4000000000e+02 1.5340881050e-01 8.7727102102e-01
|
||||
2 -2.5089494647e+02 6.2980968759e+04 -4.0887285451e+02 1.5797790804e+02 5.6925716801e+02 4.2243049172e+02 -1.4407808222e+03 4.0220307960e+01 2.4000000000e+02 1.5339136124e-01 8.7730855856e-01
|
||||
3 -2.5108776683e+02 6.3075974139e+04 -4.1221449310e+02 1.6112672627e+02 5.6834429595e+02 4.2243049172e+02 -1.4400398101e+03 3.7050529286e+01 2.4000000000e+02 1.4970576763e-01 8.7969219219e-01
|
||||
4 -2.5144781822e+02 6.3258267402e+04 -4.1335027043e+02 1.6190245221e+02 5.6661463591e+02 4.2243049172e+02 -1.4420360167e+03 3.9640618634e+01 2.4000000000e+02 1.5319843590e-01 8.7727102102e-01
|
||||
5 -2.5080234155e+02 6.2940826355e+04 -4.0899241679e+02 1.5819007524e+02 5.6382602806e+02 4.2243049172e+02 -1.4353812452e+03 4.0132308651e+01 2.4000000000e+02 1.5312337875e-01 8.7856606607e-01
|
||||
6 -2.5010286717e+02 6.2596902736e+04 -4.1025450922e+02 1.6015164206e+02 5.6713973015e+02 4.2243049172e+02 -1.4399621231e+03 4.0137392051e+01 2.4000000000e+02 1.5214310586e-01 8.7736486486e-01
|
||||
7 -2.4989582041e+02 6.2494946286e+04 -4.0908961940e+02 1.5919379898e+02 5.6797638128e+02 4.2243049172e+02 -1.4386881786e+03 3.9191686201e+01 2.4000000000e+02 1.5395137668e-01 8.7879129129e-01
|
||||
8 -2.5025381478e+02 6.2659192221e+04 -4.1334103258e+02 1.6308721780e+02 5.6528287964e+02 4.2243049172e+02 -1.4386039117e+03 3.7549507794e+01 2.4000000000e+02 1.5092256665e-01 8.7712087087e-01
|
||||
9 -2.5050845621e+02 6.2784650447e+04 -4.1615421284e+02 1.6564575663e+02 5.6738909174e+02 4.2243049172e+02 -1.4441852540e+03 3.8211457660e+01 2.4000000000e+02 1.5582095087e-01 8.7730855856e-01
|
||||
10 -2.5110147438e+02 6.3083001962e+04 -4.1836359358e+02 1.6726211920e+02 5.7011449334e+02 4.2243049172e+02 -1.4518467063e+03 4.0938127680e+01 2.4000000000e+02 1.5207511187e-01 8.7451201201e-01
|
||||
11 -2.5009622847e+02 6.2577830290e+04 -4.0964168050e+02 1.5954545203e+02 5.6703140327e+02 4.2243049172e+02 -1.4358358610e+03 3.6732285538e+01 2.4000000000e+02 1.5063361824e-01 8.7712087087e-01
|
||||
12 -2.5042476347e+02 6.2756711214e+04 -4.1300955520e+02 1.6258479173e+02 5.6652340533e+02 4.2243049172e+02 -1.4410405316e+03 3.9077079348e+01 2.4000000000e+02 1.5277834237e-01 8.7588213213e-01
|
||||
13 -2.5105135223e+02 6.3056134598e+04 -4.1798736279e+02 1.6693601056e+02 5.6838316212e+02 4.2243049172e+02 -1.4477075625e+03 3.8906545862e+01 2.4000000000e+02 1.5326312184e-01 8.7370495495e-01
|
||||
14 -2.5029469309e+02 6.2681892523e+04 -4.1411218979e+02 1.6381749669e+02 5.6682021644e+02 4.2243049172e+02 -1.4419071654e+03 3.8544267491e+01 2.4000000000e+02 1.5072917938e-01 8.7777777778e-01
|
||||
15 -2.5040727604e+02 6.2737584115e+04 -4.1769469840e+02 1.6728742235e+02 5.7046330292e+02 4.2243049172e+02 -1.4499116831e+03 3.9323190105e+01 2.4000000000e+02 1.5155687928e-01 8.7421171171e-01
|
||||
16 -2.4964734469e+02 6.2373901056e+04 -4.1135215547e+02 1.6170481078e+02 5.6984421484e+02 4.2243049172e+02 -1.4418922182e+03 3.8265356190e+01 2.4000000000e+02 1.5129905939e-01 8.7379879880e-01
|
||||
17 -2.5029131411e+02 6.2692316834e+04 -4.0785947520e+02 1.5756816110e+02 5.6445136447e+02 4.2243049172e+02 -1.4361285950e+03 4.1387263584e+01 2.4000000000e+02 1.5156875551e-01 8.7727102102e-01
|
||||
18 -2.5063227232e+02 6.2851148014e+04 -4.1308822792e+02 1.6245595560e+02 5.6621650314e+02 4.2243049172e+02 -1.4415114493e+03 3.9776226505e+01 2.4000000000e+02 1.5261501074e-01 8.7391141141e-01
|
||||
19 -2.5076388109e+02 6.2923269228e+04 -4.1723838693e+02 1.6647450584e+02 5.7034877238e+02 4.2243049172e+02 -1.4511780721e+03 4.1160421090e+01 2.4000000000e+02 1.5637537837e-01 8.7610735736e-01
|
||||
20 -2.5068831732e+02 6.2883339575e+04 -4.1499836101e+02 1.6431004369e+02 5.6901005693e+02 4.2243049172e+02 -1.4421821341e+03 3.5743224410e+01 2.4000000000e+02 1.5286445618e-01 8.7535660661e-01
|
||||
21 -2.5052602604e+02 6.2797844495e+04 -4.1577008831e+02 1.6524406227e+02 5.7103189894e+02 4.2243049172e+02 -1.4505183405e+03 4.1285861546e+01 2.4000000000e+02 1.5159466863e-01 8.7394894895e-01
|
||||
22 -2.5110135710e+02 6.3086420272e+04 -4.1272188724e+02 1.6162053014e+02 5.6683840987e+02 4.2243049172e+02 -1.4439363852e+03 4.1945596334e+01 2.4000000000e+02 1.5401680768e-01 8.7522522523e-01
|
||||
23 -2.4988670723e+02 6.2490580245e+04 -4.1168933676e+02 1.6180262953e+02 5.6732330212e+02 4.2243049172e+02 -1.4390931582e+03 3.7650027617e+01 2.4000000000e+02 1.5194517374e-01 8.7567567568e-01
|
||||
24 -2.5053438930e+02 6.2798651978e+04 -4.2010030343e+02 1.6956591413e+02 5.7258546811e+02 4.2243049172e+02 -1.4536666057e+03 3.8550342487e+01 2.4000000000e+02 1.5396632254e-01 8.7075825826e-01
|
||||
25 -2.5060409791e+02 6.2832316502e+04 -4.0896576423e+02 1.5836166633e+02 5.6488733098e+02 4.2243049172e+02 -1.4354626448e+03 3.9179057891e+01 2.4000000000e+02 1.5251465142e-01 8.7745870871e-01
|
||||
26 -2.5005415213e+02 6.2563374000e+04 -4.1233127864e+02 1.6227712651e+02 5.6592626924e+02 4.2243049172e+02 -1.4376304924e+03 3.6942452767e+01 2.4000000000e+02 1.5260241926e-01 8.7668918919e-01
|
||||
27 -2.5086505798e+02 6.2968018824e+04 -4.1086606874e+02 1.6000101077e+02 5.6697230741e+02 4.2243049172e+02 -1.4376856980e+03 3.7416830165e+01 2.4000000000e+02 1.5280093253e-01 8.7749624625e-01
|
||||
28 -2.5084446829e+02 6.2953858879e+04 -4.1390275670e+02 1.6305828841e+02 5.6764663457e+02 4.2243049172e+02 -1.4428978955e+03 3.8918012469e+01 2.4000000000e+02 1.5449158847e-01 8.7515015015e-01
|
||||
29 -2.5022546032e+02 6.2647023974e+04 -4.1348104583e+02 1.6325558551e+02 5.7055017877e+02 4.2243049172e+02 -1.4465957789e+03 4.0134062606e+01 2.4000000000e+02 1.5286739171e-01 8.7629504505e-01
|
||||
30 -2.5023036749e+02 6.2650668200e+04 -4.1382272359e+02 1.6359235610e+02 5.7022086228e+02 4.2243049172e+02 -1.4460140856e+03 3.9540007984e+01 2.4000000000e+02 1.5302401781e-01 8.7528153153e-01
|
||||
31 -2.4987399385e+02 6.2478586626e+04 -4.1587835444e+02 1.6600436059e+02 5.7450312521e+02 4.2243049172e+02 -1.4494410699e+03 3.6629098531e+01 2.4000000000e+02 1.5286983550e-01 8.7280405405e-01
|
||||
32 -2.5081402753e+02 6.2941847833e+04 -4.1364804795e+02 1.6283402042e+02 5.6953381759e+02 4.2243049172e+02 -1.4459647692e+03 4.0352411941e+01 2.4000000000e+02 1.5148712695e-01 8.7548798799e-01
|
||||
33 -2.5055843375e+02 6.2833719591e+04 -4.1111995364e+02 1.6056151989e+02 5.6784794820e+02 4.2243049172e+02 -1.4394198303e+03 3.8021436755e+01 2.4000000000e+02 1.5150418878e-01 8.7590090090e-01
|
||||
34 -2.5018551214e+02 6.2629354023e+04 -4.0916441885e+02 1.5897890671e+02 5.6643080771e+02 4.2243049172e+02 -1.4338378066e+03 3.5812088312e+01 2.4000000000e+02 1.5240825713e-01 8.7920420420e-01
|
||||
35 -2.5035960174e+02 6.2738004940e+04 -4.0810605085e+02 1.5774644911e+02 5.6729961623e+02 4.2243049172e+02 -1.4362373046e+03 3.8401145793e+01 2.4000000000e+02 1.5156611800e-01 8.7884759760e-01
|
||||
36 -2.5078531313e+02 6.2928959882e+04 -4.1387911012e+02 1.6309379699e+02 5.6671904884e+02 4.2243049172e+02 -1.4424516350e+03 3.9422984286e+01 2.4000000000e+02 1.5136742592e-01 8.7406156156e-01
|
||||
37 -2.5066512870e+02 6.2867318170e+04 -4.0910646758e+02 1.5844133888e+02 5.6535115644e+02 4.2243049172e+02 -1.4353270624e+03 3.8438946704e+01 2.4000000000e+02 1.5084682405e-01 8.8078078078e-01
|
||||
38 -2.4914753904e+02 6.2144640691e+04 -4.1184711861e+02 1.6269957957e+02 5.6967317065e+02 4.2243049172e+02 -1.4430198634e+03 3.9069082379e+01 2.4000000000e+02 1.5617477894e-01 8.7894144144e-01
|
||||
39 -2.5098443923e+02 6.3026101636e+04 -4.1492957893e+02 1.6394513971e+02 5.6863294065e+02 4.2243049172e+02 -1.4457451449e+03 3.9752133607e+01 2.4000000000e+02 1.5531080961e-01 8.7498123123e-01
|
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|
||||
183 -2.5043092383e+02 6.2749675737e+04 -4.1272806416e+02 1.6229714033e+02 5.6836839020e+02 4.2243049172e+02 -1.4453848837e+03 4.1857937609e+01 2.4000000000e+02 1.5156589448e-01 8.7790915916e-01
|
||||
184 -2.5065772044e+02 6.2868047430e+04 -4.1797875633e+02 1.6732103590e+02 5.7214336811e+02 4.2243049172e+02 -1.4536437502e+03 4.1091134023e+01 2.4000000000e+02 1.5159401298e-01 8.7329204204e-01
|
||||
185 -2.5059642593e+02 6.2842666288e+04 -4.1394717284e+02 1.6335074691e+02 5.6882299210e+02 4.2243049172e+02 -1.4461595846e+03 4.0958927955e+01 2.4000000000e+02 1.5082672238e-01 8.7635135135e-01
|
||||
186 -2.4986917041e+02 6.2471248207e+04 -4.1329684290e+02 1.6342767249e+02 5.6582674578e+02 4.2243049172e+02 -1.4423003286e+03 4.0746248201e+01 2.4000000000e+02 1.5064680576e-01 8.7637012012e-01
|
||||
187 -2.4985105935e+02 6.2469052320e+04 -4.1260433095e+02 1.6275327160e+02 5.6561338618e+02 4.2243049172e+02 -1.4398829927e+03 3.9234783836e+01 2.4000000000e+02 1.5077112615e-01 8.7757132132e-01
|
||||
188 -2.4993941549e+02 6.2517092396e+04 -4.1625456253e+02 1.6631514703e+02 5.6850305183e+02 4.2243049172e+02 -1.4489688069e+03 4.1780700798e+01 2.4000000000e+02 1.5257984400e-01 8.7222222222e-01
|
||||
189 -2.5087307680e+02 6.2979985186e+04 -4.1881494628e+02 1.6794186948e+02 5.6905490461e+02 4.2243049172e+02 -1.4504374883e+03 4.0137145732e+01 2.4000000000e+02 1.5153039992e-01 8.7520645646e-01
|
||||
190 -2.5157335110e+02 6.3321810881e+04 -4.1609770849e+02 1.6452435739e+02 5.6915311570e+02 4.2243049172e+02 -1.4475211120e+03 3.9839796108e+01 2.4000000000e+02 1.5121304989e-01 8.7597597598e-01
|
||||
191 -2.5026023646e+02 6.2663999816e+04 -4.1895552680e+02 1.6869529034e+02 5.7173428859e+02 4.2243049172e+02 -1.4540632853e+03 4.0942978241e+01 2.4000000000e+02 1.5229269862e-01 8.7286036036e-01
|
||||
192 -2.5033651608e+02 6.2701945023e+04 -4.1460104241e+02 1.6426452633e+02 5.7060500607e+02 4.2243049172e+02 -1.4492546308e+03 4.1618090590e+01 2.4000000000e+02 1.5107274055e-01 8.7805930931e-01
|
||||
193 -2.5174683171e+02 6.3408374569e+04 -4.1438146805e+02 1.6263463634e+02 5.6599740438e+02 4.2243049172e+02 -1.4401017196e+03 3.7292355444e+01 2.4000000000e+02 1.5101344883e-01 8.7693318318e-01
|
||||
194 -2.5103014211e+02 6.3051554349e+04 -4.1330794759e+02 1.6227780548e+02 5.6693021297e+02 4.2243049172e+02 -1.4406770539e+03 3.8008401638e+01 2.4000000000e+02 1.4974208176e-01 8.7796546547e-01
|
||||
195 -2.5070938203e+02 6.2890505285e+04 -4.1232532347e+02 1.6161594144e+02 5.6682818119e+02 4.2243049172e+02 -1.4414993596e+03 3.9915363240e+01 2.4000000000e+02 1.5100091696e-01 8.7753378378e-01
|
||||
196 -2.5085324245e+02 6.2961952829e+04 -4.1524323319e+02 1.6438999074e+02 5.6895847822e+02 4.2243049172e+02 -1.4479448042e+03 4.1312601078e+01 2.4000000000e+02 1.5125498176e-01 8.7618243243e-01
|
||||
197 -2.5094027336e+02 6.3005739497e+04 -4.1418337863e+02 1.6324310526e+02 5.6770028189e+02 4.2243049172e+02 -1.4387569917e+03 3.4442839454e+01 2.4000000000e+02 1.5208756924e-01 8.7717717718e-01
|
||||
198 -2.5023154709e+02 6.2660769754e+04 -4.1051662346e+02 1.6028507637e+02 5.6728014974e+02 4.2243049172e+02 -1.4390499799e+03 3.8822714980e+01 2.4000000000e+02 1.5015076101e-01 8.7620120120e-01
|
||||
199 -2.5011201578e+02 6.2588355285e+04 -4.1289467223e+02 1.6278265645e+02 5.6916441149e+02 4.2243049172e+02 -1.4441199019e+03 3.9630326442e+01 2.4000000000e+02 1.5126781166e-01 8.7584459459e-01
|
||||
|
|
@ -0,0 +1,23 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<project id="vmc_long_noj" series="0"/>
|
||||
<include href="FeCO6.structure.xml"/>
|
||||
<include href="FeCO6.wfnoj.xml"/>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
||||
<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
|
||||
<pairpot name="PseudoPot" type="pseudo" source="ion0" wavefunction="psi0" format="xml">
|
||||
<pseudo elementType="C" href="C.BFD.xml"/>
|
||||
<pseudo elementType="Fe" href="Fe.BFD.xml"/>
|
||||
<pseudo elementType="O" href="O.BFD.xml"/>
|
||||
</pairpot>
|
||||
</hamiltonian>
|
||||
<qmc method="vmc" move="pbyp">
|
||||
<parameter name="walkers" > 1 </parameter>
|
||||
<parameter name="blocks" > 200 </parameter>
|
||||
<parameter name="steps" > 150 </parameter>
|
||||
<parameter name="subSteps" > 3 </parameter>
|
||||
<parameter name="timestep" > 0.4 </parameter>
|
||||
<parameter name="warmupSteps" > 50 </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -0,0 +1,23 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<project id="vmc_short_noj" series="0"/>
|
||||
<include href="FeCO6.structure.xml"/>
|
||||
<include href="FeCO6.wfnoj.xml"/>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
||||
<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
|
||||
<pairpot name="PseudoPot" type="pseudo" source="ion0" wavefunction="psi0" format="xml">
|
||||
<pseudo elementType="C" href="C.BFD.xml"/>
|
||||
<pseudo elementType="Fe" href="Fe.BFD.xml"/>
|
||||
<pseudo elementType="O" href="O.BFD.xml"/>
|
||||
</pairpot>
|
||||
</hamiltonian>
|
||||
<qmc method="vmc" move="pbyp">
|
||||
<parameter name="walkers" > 1 </parameter>
|
||||
<parameter name="blocks" > 200 </parameter>
|
||||
<parameter name="steps" > 15 </parameter>
|
||||
<parameter name="subSteps" > 3 </parameter>
|
||||
<parameter name="timestep" > 0.4 </parameter>
|
||||
<parameter name="warmupSteps" > 50 </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -2,43 +2,41 @@
|
|||
IF (NOT QMC_CUDA)
|
||||
IF (NOT QMC_COMPLEX)
|
||||
#
|
||||
# LiH molecular dimer gaussian tests, all electron
|
||||
# Also check results for different number of mpi tasks and threads keeping total constant
|
||||
# LiH molecular dimer gaussian tests, all electron using Gamess
|
||||
# Energy from Gamess: E=-7.9873236457
|
||||
#
|
||||
LIST(APPEND LIH_SCALARS "kinetic" "7.9914014383 0.03") # kinetic energy
|
||||
LIST(APPEND LIH_SCALARS "totenergy" "-7.9873236457 0.003") # total energy
|
||||
LIST(APPEND LIH_SCALARS "eeenergy" "3.4888166386 0.0024") # e-e energy
|
||||
LIST(APPEND LIH_SCALARS "samples" "1600000 0.0") # samples
|
||||
# "kinetic" "7.991319 0.000066") # kinetic energy
|
||||
# "totenergy" "-7.9873131 0.0000088 ") # total energy
|
||||
# "eeenergy" "3.488823 0.000010") # e-e energy
|
||||
# "samples" "79134720000 0.0") # samples
|
||||
|
||||
# LIST(APPEND LIH_SCALARS "flux" "0.0 0.1") # sampling check, should be zero
|
||||
|
||||
QMC_RUN_AND_CHECK(short-LiH_dimer_ae-vmc_hf_noj
|
||||
LIST(APPEND LIH_SHORT "kinetic" "7.991319 0.012") # kinetic energy
|
||||
LIST(APPEND LIH_SHORT "totenergy" "-7.9873131 0.0009") # total energy
|
||||
LIST(APPEND LIH_SHORT "eeenergy" "3.488823 0.00086") # e-e energy
|
||||
LIST(APPEND LIH_SHORT "samples" "9600000 0.0") # samples
|
||||
QMC_RUN_AND_CHECK(short-LiH_dimer_ae_gms-vmc_hf_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_gms"
|
||||
vmc_hf_noj
|
||||
vmc_hf_noj.in.xml
|
||||
16 1
|
||||
TRUE
|
||||
0 LIH_SCALARS # VMC
|
||||
)
|
||||
|
||||
QMC_RUN_AND_CHECK(short-LiH_dimer_ae-vmc_hf_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_gms"
|
||||
vmc_hf_noj
|
||||
vmc_hf_noj.in.xml
|
||||
4 4
|
||||
TRUE
|
||||
0 LIH_SCALARS # VMC
|
||||
)
|
||||
|
||||
QMC_RUN_AND_CHECK(short-LiH_dimer_ae-vmc_hf_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_gms"
|
||||
vmc_hf_noj
|
||||
vmc_hf_noj.in.xml
|
||||
vmc_short_noj
|
||||
vmc_short_noj.in.xml
|
||||
1 16
|
||||
TRUE
|
||||
0 LIH_SCALARS # VMC
|
||||
0 LIH_SHORT # VMC
|
||||
)
|
||||
|
||||
LIST(APPEND LIH_LONG "kinetic" "7.991319 0.0045") # kinetic energy
|
||||
LIST(APPEND LIH_LONG "totenergy" "-7.9873131 0.00052") # total energy
|
||||
LIST(APPEND LIH_LONG "eeenergy" "3.488823 0.00027") # e-e energy
|
||||
LIST(APPEND LIH_LONG "samples" "96000000 0.0") # samples
|
||||
QMC_RUN_AND_CHECK(long-LiH_dimer_ae_qp-vmc_hf_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_gms"
|
||||
vmc_long_noj
|
||||
vmc_long_noj.in.xml
|
||||
1 16
|
||||
TRUE
|
||||
0 LIH_LONG # VMC
|
||||
)
|
||||
|
||||
|
||||
ELSE()
|
||||
MESSAGE("Skipping LiH_dimer_ae tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
|
||||
ENDIF()
|
||||
|
|
|
|||
|
|
@ -1 +1 @@
|
|||
convert4qmc -prefix c4q -gamessAscii gms.out
|
||||
convert4qmc gms.out -hdf5 -nojastrow -prefix LiH-dimer-gms
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,303 @@
|
|||
Input file(s): qmc-ref_noj.in.xml
|
||||
|
||||
=====================================================
|
||||
QMCPACK 3.4.0
|
||||
|
||||
(c) Copyright 2003- QMCPACK developers
|
||||
|
||||
Please cite:
|
||||
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
|
||||
https://doi.org/10.1088/1361-648X/aab9c3
|
||||
|
||||
Git branch: HEAD
|
||||
Last git commit: ea23ca60d73178e72bd4639677282e070a3be112
|
||||
Last git commit date: Tue Jun 26 14:08:17 2018 -0500
|
||||
Last git commit subject: New Converged Pyscf references for FeCO6
|
||||
=====================================================
|
||||
Global options
|
||||
|
||||
MPI Nodes = 256
|
||||
MPI Nodes per group = 256
|
||||
MPI Group ID = 0
|
||||
OMP_NUM_THREADS = 64
|
||||
|
||||
Precision used in this calculation, see definitions in the manual:
|
||||
Base precision = double
|
||||
Full precision = double
|
||||
|
||||
Input XML = qmc-ref_noj.in.xml
|
||||
|
||||
Project = qmc-ref_noj
|
||||
date = 2018-07-05 16:57:47 UTC
|
||||
host = Q02-I0-J01.vesta.itd
|
||||
|
||||
Random Number
|
||||
-------------
|
||||
Offset for the random number seeds based on time: 523
|
||||
|
||||
Range of prime numbers to use as seeds over processors and threads = 3769-186871
|
||||
|
||||
|
||||
Lattice
|
||||
-------
|
||||
Lattice is not specified for the Open BC. Add a huge box.
|
||||
Simulation cell radius = 50000.000000 bohr
|
||||
Wigner-Seitz cell radius = 50000.000000 bohr
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: e
|
||||
Initializing the lattice by the global supercell
|
||||
All the species have the same mass 1.000000
|
||||
Particle set size: 4
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: ion0
|
||||
Initializing the lattice by the global supercell
|
||||
Distinctive masses for each species
|
||||
Particle set size: 2
|
||||
|
||||
Wavefunction setup:
|
||||
-------------------
|
||||
Name: psi0
|
||||
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
|
||||
LCAO: SoaAtomicBasisSet<MultiQuintic,0>
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
|
||||
Distance table for dissimilar particles (A-B):
|
||||
source: ion0 target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
AO BasisSet for Li
|
||||
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
|
||||
Using log grid with default values: ri = 0.000001 rf = 100.000000 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 0 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 1 0 0
|
||||
R(n,l,m,s) 10 1 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 2 0 0
|
||||
R(n,l,m,s) 13 2 0 0
|
||||
R(n,l,m,s) 14 2 0 0
|
||||
R(n,l,m,s) 15 3 0 0
|
||||
R(n,l,m,s) 16 3 0 0
|
||||
R(n,l,m,s) 17 3 0 0
|
||||
R(n,l,m,s) 18 4 0 0
|
||||
R(n,l,m,s) 19 4 0 0
|
||||
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 15 cartesian gaussian orbitals for l= 4
|
||||
Adding 15 cartesian gaussian orbitals for l= 4
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 20
|
||||
Basis size = 105
|
||||
|
||||
AO BasisSet for H
|
||||
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
|
||||
Using log grid with default values: ri = 0.000001 rf = 100.000000 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 2 0 0
|
||||
R(n,l,m,s) 10 2 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 3 0 0
|
||||
R(n,l,m,s) 13 3 0 0
|
||||
R(n,l,m,s) 14 4 0 0
|
||||
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 15 cartesian gaussian orbitals for l= 4
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 15
|
||||
Basis size = 70
|
||||
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Creating a determinant updet group=0 sposet=updet
|
||||
Reusing a SPO set updet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
Creating a determinant downdet group=1 sposet=downdet
|
||||
Reusing a SPO set downdet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
FermionWF = SlaterDet
|
||||
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: ion0
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named IonIon
|
||||
QMCHamiltonian::addOperator ElecIon to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named ElecIon
|
||||
QMCHamiltonian::addOperator Flux to auxH
|
||||
QMCHamiltonian::addOperatorType added type flux named Flux
|
||||
|
||||
QMCHamiltonian::add2WalkerProperty added
|
||||
5 to P::PropertyList
|
||||
0 to P::Collectables
|
||||
starting Index of the observables in P::PropertyList = 9
|
||||
ParticleSetPool::randomize
|
||||
<init source="ion0" target="e">
|
||||
</init>
|
||||
Initialization Execution time = 0.6746 secs
|
||||
=========================================================
|
||||
Summary of QMC systems
|
||||
=========================================================
|
||||
ParticleSetPool has:
|
||||
|
||||
ParticleSet e : 0 2 4
|
||||
|
||||
4
|
||||
|
||||
u -2.7687376971e-01 9.7192569342e-01 6.5734285202e-01
|
||||
u -4.2074838182e-03 1.1007900740e+00 -4.9157072018e-01
|
||||
d 3.8401554715e-01 2.9005521770e-01 -1.1053498510e+00
|
||||
d -7.9809711880e-01 -6.9879681911e-01 3.5867437781e+00
|
||||
|
||||
ParticleSet ion0 : 0 1 2
|
||||
|
||||
2
|
||||
|
||||
Li 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
|
||||
H 0.0000000000e+00 0.0000000000e+00 3.0139242100e+00
|
||||
|
||||
Hamiltonian h0
|
||||
Kinetic Kinetic energy
|
||||
ElecElec CoulombAA source/target e
|
||||
|
||||
IonIon CoulombAA source/target ion0
|
||||
|
||||
ElecIon CoulombAB source=ion0
|
||||
|
||||
|
||||
=========================================================
|
||||
Start VMCSingleOMP
|
||||
File Root qmc-ref_noj.s000 append = no
|
||||
=========================================================
|
||||
Adding 64 walkers to 0 existing sets
|
||||
Total number of walkers: 1.6384000000e+04
|
||||
Total weight: 1.6384000000e+04
|
||||
Resetting Properties of the walkers 1 x 14
|
||||
|
||||
<vmc function="put">
|
||||
qmc_counter=0 my_counter=0
|
||||
time step = 1.0000000000e-01
|
||||
blocks = 200
|
||||
steps = 30000
|
||||
substeps = 3
|
||||
current = 0
|
||||
target samples = 1.6000000000e+05
|
||||
walkers/mpi = 64
|
||||
|
||||
stepsbetweensamples = -2931
|
||||
<parameter name="blocks" condition="int">200</parameter>
|
||||
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
||||
<parameter name="check_properties" condition="int">100</parameter>
|
||||
<parameter name="checkproperties" condition="int">100</parameter>
|
||||
<parameter name="current" condition="int">0</parameter>
|
||||
<parameter name="dmcwalkersperthread" condition="real">1.0000000000e+01</parameter>
|
||||
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
||||
<parameter name="record_configs" condition="int">0</parameter>
|
||||
<parameter name="record_walkers" condition="int">-2931</parameter>
|
||||
<parameter name="recordconfigs" condition="int">0</parameter>
|
||||
<parameter name="recordwalkers" condition="int">-2931</parameter>
|
||||
<parameter name="rewind" condition="int">0</parameter>
|
||||
<parameter name="samples" condition="real">1.6000000000e+05</parameter>
|
||||
<parameter name="samplesperthread" condition="real">1.0000000000e+01</parameter>
|
||||
<parameter name="steps" condition="int">30000</parameter>
|
||||
<parameter name="stepsbetweensamples" condition="int">-2931</parameter>
|
||||
<parameter name="store_configs" condition="int">0</parameter>
|
||||
<parameter name="storeconfigs" condition="int">0</parameter>
|
||||
<parameter name="sub_steps" condition="int">3</parameter>
|
||||
<parameter name="substeps" condition="int">3</parameter>
|
||||
<parameter name="tau" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="time_step" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="timestep" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="use_drift" condition="string">yes</parameter>
|
||||
<parameter name="usedrift" condition="string">yes</parameter>
|
||||
<parameter name="walkers" condition="int">64</parameter>
|
||||
<parameter name="warmup_steps" condition="int">50</parameter>
|
||||
<parameter name="warmupsteps" condition="int">50</parameter>
|
||||
DumpConfig==false Nothing (configurations, state) will be saved.
|
||||
</vmc>
|
||||
Adding a default LocalEnergyEstimator for the MainEstimator
|
||||
CloneManager::makeClones makes 64 clones for W/Psi/H.
|
||||
Cloning methods for both Psi and H are used
|
||||
===== Memory Usage before cloning =====
|
||||
Allocated heap: 18.10 MB, avail. heap: 16237.88 MB
|
||||
Allocated stack: 0.02 MB, avail. stack: 16237.88 MB
|
||||
==================================================
|
||||
===== Memory Usage after cloning =====
|
||||
Allocated heap: 1032.00 MB, avail. heap: 15223.98 MB
|
||||
Allocated stack: 0.02 MB, avail. stack: 15223.98 MB
|
||||
==================================================
|
||||
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
|
||||
|
||||
Using Particle by Particle moves
|
||||
Walker moves with drift
|
||||
Total Sample Size =163840
|
||||
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
|
||||
===== Memory Usage after the buffer registration =====
|
||||
Allocated heap: 1032.00 MB, avail. heap: 15223.98 MB
|
||||
Allocated stack: 0.02 MB, avail. stack: 15223.98 MB
|
||||
==================================================
|
||||
Anonymous Buffer size per walker : 768 Bytes.
|
||||
MEMORY increase 0 MB VMCSingleOMP::resetRun
|
||||
|
|
@ -0,0 +1,162 @@
|
|||
# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon ElecIon Flux BlockWeight BlockCPU AcceptRatio
|
||||
0 -7.9873078415e+00 6.6056750206e+01 -1.5979321862e+01 7.9920140206e+00 3.4889717486e+00 9.9538003977e-01 -2.0463673650e+01 9.8974769785e-04 4.9152000000e+08 4.3888741022e+01 8.6409432119e-01
|
||||
1 -7.9872851500e+00 6.6614639723e+01 -1.5978736611e+01 7.9914514608e+00 3.4887352254e+00 9.9538003977e-01 -2.0462851876e+01 -6.3609779078e-04 4.9152000000e+08 4.3885640715e+01 8.6409445224e-01
|
||||
2 -7.9874182826e+00 6.7371773340e+01 -1.5978629277e+01 7.9912109949e+00 3.4885315359e+00 9.9538003977e-01 -2.0462540853e+01 4.1608315355e-04 4.9152000000e+08 4.3885762233e+01 8.6409997813e-01
|
||||
3 -7.9873261932e+00 6.6716676016e+01 -1.5978247487e+01 7.9909212938e+00 3.4887896408e+00 9.9538003977e-01 -2.0462417168e+01 1.4742305299e-04 4.9152000000e+08 4.3885589247e+01 8.6409707472e-01
|
||||
4 -7.9872610456e+00 6.6346103476e+01 -1.5977020331e+01 7.9897592857e+00 3.4887074614e+00 9.9538003977e-01 -2.0461107833e+01 2.6177312754e-03 4.9152000000e+08 4.3885750520e+01 8.6410378808e-01
|
||||
5 -7.9872151672e+00 6.6165788711e+01 -1.5979542275e+01 7.9923271076e+00 3.4889071726e+00 9.9538003977e-01 -2.0463829487e+01 -2.5497974593e-04 4.9152000000e+08 4.3885809626e+01 8.6409522247e-01
|
||||
6 -7.9874448696e+00 6.6175770087e+01 -1.5980256649e+01 7.9928117795e+00 3.4890583591e+00 9.9538003977e-01 -2.0464695048e+01 -3.9046628467e-03 4.9152000000e+08 4.3885789094e+01 8.6408751577e-01
|
||||
7 -7.9873841628e+00 6.6597774570e+01 -1.5978126350e+01 7.9907421869e+00 3.4886769093e+00 9.9538003977e-01 -2.0462183299e+01 1.8355764188e-03 4.9152000000e+08 4.3885614379e+01 8.6409986420e-01
|
||||
8 -7.9872971431e+00 6.6345724497e+01 -1.5977995308e+01 7.9906981647e+00 3.4886307318e+00 9.9538003977e-01 -2.0462006079e+01 3.1993223533e-04 4.9152000000e+08 4.3885902058e+01 8.6409933879e-01
|
||||
9 -7.9873367430e+00 6.6076010791e+01 -1.5979041675e+01 7.9917049315e+00 3.4886620363e+00 9.9538003977e-01 -2.0463083751e+01 -1.2414819675e-03 4.9152000000e+08 4.3885720802e+01 8.6409669444e-01
|
||||
10 -7.9871861597e+00 6.6031921141e+01 -1.5978319536e+01 7.9911333760e+00 3.4888996300e+00 9.9538003977e-01 -2.0462599205e+01 -5.0473431619e-04 4.9152000000e+08 4.3885819126e+01 8.6409615919e-01
|
||||
11 -7.9873676038e+00 6.6466952543e+01 -1.5978716841e+01 7.9913492376e+00 3.4887369969e+00 9.9538003977e-01 -2.0462833878e+01 -1.6676668470e-04 4.9152000000e+08 4.3885577579e+01 8.6408260108e-01
|
||||
12 -7.9873202090e+00 6.6196077190e+01 -1.5978464403e+01 7.9911441945e+00 3.4887730936e+00 9.9538003977e-01 -2.0462617537e+01 -1.2274089962e-03 4.9152000000e+08 4.3885745597e+01 8.6410362498e-01
|
||||
13 -7.9873472140e+00 6.6352198017e+01 -1.5978087012e+01 7.9907397980e+00 3.4887375730e+00 9.9538003977e-01 -2.0462204625e+01 3.2212554143e-03 4.9152000000e+08 4.3885756802e+01 8.6409544593e-01
|
||||
14 -7.9874223515e+00 6.6447997638e+01 -1.5977545622e+01 7.9901232700e+00 3.4888002732e+00 9.9538003977e-01 -2.0461725934e+01 1.7273988047e-03 4.9152000000e+08 4.3885833580e+01 8.6409571567e-01
|
||||
15 -7.9872963089e+00 6.6451014749e+01 -1.5979884792e+01 7.9925884827e+00 3.4888546558e+00 9.9538003977e-01 -2.0464119487e+01 -2.6464217079e-03 4.9152000000e+08 4.3885708652e+01 8.6408967234e-01
|
||||
16 -7.9871304484e+00 6.6214007861e+01 -1.5978500037e+01 7.9913695883e+00 3.4887788338e+00 9.9538003977e-01 -2.0462658910e+01 -1.9540562325e-04 4.9152000000e+08 4.3885675481e+01 8.6410003916e-01
|
||||
17 -7.9871841365e+00 6.6133088304e+01 -1.5979207875e+01 7.9920237386e+00 3.4888864641e+00 9.9538003977e-01 -2.0463474379e+01 -6.9898014594e-04 4.9152000000e+08 4.3885999940e+01 8.6409480676e-01
|
||||
18 -7.9873379945e+00 6.6819531021e+01 -1.5977733083e+01 7.9903950882e+00 3.4889065376e+00 9.9538003977e-01 -2.0462019660e+01 1.3356712560e-03 4.9152000000e+08 4.3885810155e+01 8.6409856720e-01
|
||||
19 -7.9873725281e+00 6.6581961892e+01 -1.5977278360e+01 7.9899058321e+00 3.4886397537e+00 9.9538003977e-01 -2.0461298154e+01 3.9659251132e-03 4.9152000000e+08 4.3885712268e+01 8.6410732914e-01
|
||||
20 -7.9872878332e+00 6.6480527211e+01 -1.5978965412e+01 7.9916775786e+00 3.4888747290e+00 9.9538003977e-01 -2.0463220181e+01 -1.3666656651e-03 4.9152000000e+08 4.3885726585e+01 8.6408850878e-01
|
||||
21 -7.9871820072e+00 6.6240452903e+01 -1.5978517873e+01 7.9913358656e+00 3.4886975753e+00 9.9538003977e-01 -2.0462595488e+01 -1.4913839964e-03 4.9152000000e+08 4.3885848910e+01 8.6409394006e-01
|
||||
22 -7.9874254412e+00 7.2180838828e+01 -1.5977570081e+01 7.9901446400e+00 3.4888244957e+00 9.9538003977e-01 -2.0461774617e+01 2.9356092622e-03 4.9152000000e+08 4.3885922316e+01 8.6410438182e-01
|
||||
23 -7.9872824172e+00 6.6319961955e+01 -1.5978821983e+01 7.9915395658e+00 3.4888589687e+00 9.9538003977e-01 -2.0463060991e+01 -2.0958451189e-03 4.9152000000e+08 4.3885532801e+01 8.6409247538e-01
|
||||
24 -7.9872013008e+00 6.6314048189e+01 -1.5978195824e+01 7.9909945236e+00 3.4887044842e+00 9.9538003977e-01 -2.0462280348e+01 1.0810737665e-03 4.9152000000e+08 4.3885875195e+01 8.6409988827e-01
|
||||
25 -7.9876343613e+00 7.2790327818e+01 -1.5978683617e+01 7.9910492562e+00 3.4886730211e+00 9.9538003977e-01 -2.0462736678e+01 6.4284111973e-04 4.9152000000e+08 4.3885672010e+01 8.6409224243e-01
|
||||
26 -7.9870557948e+00 6.6782807120e+01 -1.5978539921e+01 7.9914841259e+00 3.4889574427e+00 9.9538003977e-01 -2.0462877403e+01 -8.5412935395e-04 4.9152000000e+08 4.3885538240e+01 8.6408895654e-01
|
||||
27 -7.9873455652e+00 6.6656331771e+01 -1.5978805746e+01 7.9914601811e+00 3.4888880243e+00 9.9538003977e-01 -2.0463073810e+01 -6.8955829530e-04 4.9152000000e+08 4.3885799658e+01 8.6408996684e-01
|
||||
28 -7.9874332023e+00 6.8980306296e+01 -1.5977750870e+01 7.9903176677e+00 3.4887351839e+00 9.9538003977e-01 -2.0461866094e+01 1.4284968994e-03 4.9152000000e+08 4.3885843722e+01 8.6410212368e-01
|
||||
29 -7.9872341092e+00 6.6441910923e+01 -1.5977602210e+01 7.9903681005e+00 3.4886767388e+00 9.9538003977e-01 -2.0461658988e+01 1.9202046152e-03 4.9152000000e+08 4.3885981253e+01 8.6411295471e-01
|
||||
30 -7.9873432509e+00 6.6731863115e+01 -1.5978749250e+01 7.9914059993e+00 3.4890343094e+00 9.9538003977e-01 -2.0463163599e+01 8.6460830919e-04 4.9152000000e+08 4.3885736329e+01 8.6408140157e-01
|
||||
31 -7.9875138551e+00 6.7953768258e+01 -1.5979669874e+01 7.9921560189e+00 3.4889764026e+00 9.9538003977e-01 -2.0464026316e+01 -1.8807502319e-03 4.9152000000e+08 4.3885709094e+01 8.6409024133e-01
|
||||
32 -7.9872181382e+00 6.6086241353e+01 -1.5978694660e+01 7.9914765213e+00 3.4888171429e+00 9.9538003977e-01 -2.0462891842e+01 -4.8398226757e-04 4.9152000000e+08 4.3885822487e+01 8.6408868646e-01
|
||||
33 -7.9872456044e+00 6.6287464170e+01 -1.5977795576e+01 7.9905499715e+00 3.4886272390e+00 9.9538003977e-01 -2.0461802855e+01 -1.5306013979e-04 4.9152000000e+08 4.3885582632e+01 8.6409352654e-01
|
||||
34 -7.9872984114e+00 6.6232941033e+01 -1.5978858178e+01 7.9915597664e+00 3.4888293373e+00 9.9538003977e-01 -2.0463067555e+01 -1.3533624627e-03 4.9152000000e+08 4.3885808377e+01 8.6409745297e-01
|
||||
35 -7.9871964709e+00 6.6157143161e+01 -1.5978364456e+01 7.9911679852e+00 3.4890301337e+00 9.9538003977e-01 -2.0462774629e+01 2.9760243750e-04 4.9152000000e+08 4.3885760778e+01 8.6409904819e-01
|
||||
36 -7.9873397998e+00 6.6307538647e+01 -1.5978824398e+01 7.9914845983e+00 3.4888016383e+00 9.9538003977e-01 -2.0463006076e+01 1.0398929843e-03 4.9152000000e+08 4.3885743146e+01 8.6408624471e-01
|
||||
37 -7.9874296809e+00 6.6772863094e+01 -1.5977696615e+01 7.9902669338e+00 3.4888127150e+00 9.9538003977e-01 -2.0461889369e+01 2.4092968334e-03 4.9152000000e+08 4.3885618653e+01 8.6409839410e-01
|
||||
38 -7.9873577797e+00 6.6493713076e+01 -1.5978376472e+01 7.9910186925e+00 3.4886831220e+00 9.9538003977e-01 -2.0462439634e+01 -4.5228325803e-04 4.9152000000e+08 4.3885909909e+01 8.6409855720e-01
|
||||
39 -7.9872738381e+00 6.6407707844e+01 -1.5977980070e+01 7.9907062320e+00 3.4889924296e+00 9.9538003977e-01 -2.0462352539e+01 4.3392796363e-04 4.9152000000e+08 4.3886078805e+01 8.6410723114e-01
|
||||
40 -7.9874299908e+00 6.6196773159e+01 -1.5979053707e+01 7.9916237159e+00 3.4889520923e+00 9.9538003977e-01 -2.0463385839e+01 -1.8468360035e-03 4.9152000000e+08 4.3885623133e+01 8.6409825609e-01
|
||||
41 -7.9873318626e+00 6.6402101688e+01 -1.5979518264e+01 7.9921864010e+00 3.4887839256e+00 9.9538003977e-01 -2.0463682229e+01 -2.0125922330e-03 4.9152000000e+08 4.3885526722e+01 8.6408999837e-01
|
||||
42 -7.9873418535e+00 6.6629551411e+01 -1.5978132161e+01 7.9907903071e+00 3.4888629565e+00 9.9538003977e-01 -2.0462375157e+01 5.3674747890e-05 4.9152000000e+08 4.3886014800e+01 8.6410462273e-01
|
||||
43 -7.9872778804e+00 6.6142145658e+01 -1.5980516919e+01 7.9932390386e+00 3.4888707724e+00 9.9538003977e-01 -2.0464767731e+01 -4.2920749780e-03 4.9152000000e+08 4.3885777442e+01 8.6407932807e-01
|
||||
44 -7.9873188161e+00 6.6886849409e+01 -1.5978067556e+01 7.9907487397e+00 3.4889672530e+00 9.9538003977e-01 -2.0462414849e+01 1.3939935374e-03 4.9152000000e+08 4.3885742263e+01 8.6409676310e-01
|
||||
45 -7.9874174838e+00 6.6900040504e+01 -1.5979345451e+01 7.9919279674e+00 3.4887915659e+00 9.9538003977e-01 -2.0463517057e+01 -8.7398567227e-04 4.9152000000e+08 4.3885878918e+01 8.6409342261e-01
|
||||
46 -7.9872639359e+00 6.6282432551e+01 -1.5977828923e+01 7.9905649867e+00 3.4888825951e+00 9.9538003977e-01 -2.0462091557e+01 6.1568333680e-04 4.9152000000e+08 4.3885934655e+01 8.6410699480e-01
|
||||
47 -7.9874207536e+00 6.7107423535e+01 -1.5977529441e+01 7.9901086877e+00 3.4886700461e+00 9.9538003977e-01 -2.0461579527e+01 8.8319213026e-04 4.9152000000e+08 4.3885673643e+01 8.6409962175e-01
|
||||
48 -7.9871925405e+00 6.6090928401e+01 -1.5979249030e+01 7.9920564897e+00 3.4886843274e+00 9.9538003977e-01 -2.0463313397e+01 -2.7055898867e-03 4.9152000000e+08 4.3885742056e+01 8.6408849792e-01
|
||||
49 -7.9874191828e+00 6.6860002524e+01 -1.5978925492e+01 7.9915063088e+00 3.4888873188e+00 9.9538003977e-01 -2.0463192850e+01 -7.6088660299e-04 4.9152000000e+08 4.3885895435e+01 8.6409729292e-01
|
||||
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121 -7.9873769589e+00 6.6652745319e+01 -1.5978537586e+01 7.9911606270e+00 3.4887006370e+00 9.9538003977e-01 -2.0462618263e+01 -5.5456003253e-04 4.9152000000e+08 4.3885837773e+01 8.6409415385e-01
|
||||
122 -7.9873809703e+00 6.5963494659e+01 -1.5978814366e+01 7.9914333956e+00 3.4886429715e+00 9.9538003977e-01 -2.0462837377e+01 2.3893415344e-03 4.9152000000e+08 4.3885907909e+01 8.6409687958e-01
|
||||
123 -7.9872892023e+00 6.6166292087e+01 -1.5978386656e+01 7.9910974541e+00 3.4888212406e+00 9.9538003977e-01 -2.0462587937e+01 2.4413670289e-04 4.9152000000e+08 4.3885542092e+01 8.6409364336e-01
|
||||
124 -7.9871755115e+00 6.6259995829e+01 -1.5977835120e+01 7.9906596089e+00 3.4889553449e+00 9.9538003977e-01 -2.0462170505e+01 1.7347927913e-03 4.9152000000e+08 4.3885848739e+01 8.6409937490e-01
|
||||
125 -7.9873106513e+00 6.6136021673e+01 -1.5978604375e+01 7.9912937242e+00 3.4887015972e+00 9.9538003977e-01 -2.0462686012e+01 -8.4508537765e-04 4.9152000000e+08 4.3885600472e+01 8.6409797499e-01
|
||||
126 -7.9873061569e+00 6.7610409705e+01 -1.5979201692e+01 7.9918955349e+00 3.4888090505e+00 9.9538003977e-01 -2.0463390782e+01 -8.5157968140e-04 4.9152000000e+08 4.3886012907e+01 8.6409981588e-01
|
||||
127 -7.9874047263e+00 6.6346560863e+01 -1.5978682041e+01 7.9912773147e+00 3.4887919489e+00 9.9538003977e-01 -2.0462854030e+01 6.7469172053e-05 4.9152000000e+08 4.3885662685e+01 8.6409938812e-01
|
||||
128 -7.9874121531e+00 6.6375328473e+01 -1.5978013116e+01 7.9906009628e+00 3.4885463996e+00 9.9538003977e-01 -2.0461939555e+01 3.6114285351e-04 4.9152000000e+08 4.3885646636e+01 8.6409535709e-01
|
||||
129 -7.9872669738e+00 6.6435733635e+01 -1.5979038294e+01 7.9917713198e+00 3.4888934189e+00 9.9538003977e-01 -2.0463311752e+01 -1.4420824912e-03 4.9152000000e+08 4.3885467953e+01 8.6410372467e-01
|
||||
130 -7.9873479707e+00 6.6515296889e+01 -1.5979208757e+01 7.9918607864e+00 3.4889232171e+00 9.9538003977e-01 -2.0463512014e+01 -1.6519365319e-03 4.9152000000e+08 4.3885750387e+01 8.6408750271e-01
|
||||
131 -7.9873590886e+00 6.6285333707e+01 -1.5977714245e+01 7.9903551560e+00 3.4886348068e+00 9.9538003977e-01 -2.0461729091e+01 1.3847385606e-04 4.9152000000e+08 4.3885511754e+01 8.6410142873e-01
|
||||
132 -7.9873001707e+00 6.6189675953e+01 -1.5977418129e+01 7.9901179580e+00 3.4886882741e+00 9.9538003977e-01 -2.0461486442e+01 1.7520362425e-03 4.9152000000e+08 4.3885898671e+01 8.6410161218e-01
|
||||
133 -7.9872399745e+00 6.6415088209e+01 -1.5977594380e+01 7.9903544051e+00 3.4887183767e+00 9.9538003977e-01 -2.0461692796e+01 5.8180691692e-04 4.9152000000e+08 4.3885808005e+01 8.6409975230e-01
|
||||
134 -7.9873135540e+00 6.6427310153e+01 -1.5980372922e+01 7.9930593676e+00 3.4889562436e+00 9.9538003977e-01 -2.0464709205e+01 -4.3783499134e-03 4.9152000000e+08 4.3885735717e+01 8.6407999132e-01
|
||||
135 -7.9874037580e+00 6.6292447672e+01 -1.5979062510e+01 7.9916587524e+00 3.4888829650e+00 9.9538003977e-01 -2.0463325515e+01 -1.5273276443e-03 4.9152000000e+08 4.3885801147e+01 8.6409151832e-01
|
||||
136 -7.9875960819e+00 7.0024014929e+01 -1.5979605265e+01 7.9920091834e+00 3.4887186530e+00 9.9538003977e-01 -2.0463703958e+01 -9.0382836521e-04 4.9152000000e+08 4.3885837223e+01 8.6408746609e-01
|
||||
137 -7.9871772000e+00 6.6516119140e+01 -1.5980110627e+01 7.9929334272e+00 3.4890627912e+00 9.9538003977e-01 -2.0464553458e+01 6.6170414220e-04 4.9152000000e+08 4.3885716692e+01 8.6408584578e-01
|
||||
138 -7.9873276148e+00 6.6112979832e+01 -1.5977820626e+01 7.9904930112e+00 3.4888889552e+00 9.9538003977e-01 -2.0462089621e+01 1.5036916436e-03 4.9152000000e+08 4.3885981837e+01 8.6409403754e-01
|
||||
139 -7.9874294441e+00 6.6139765005e+01 -1.5978300381e+01 7.9908709372e+00 3.4888599550e+00 9.9538003977e-01 -2.0462540376e+01 5.9069025601e-04 4.9152000000e+08 4.3885813693e+01 8.6408680946e-01
|
||||
140 -7.9873574112e+00 6.7861937217e+01 -1.5978641543e+01 7.9912841321e+00 3.4887326495e+00 9.9538003977e-01 -2.0462754233e+01 5.0173776274e-04 4.9152000000e+08 4.3885445450e+01 8.6410176697e-01
|
||||
141 -7.9872490050e+00 6.6207066258e+01 -1.5977927247e+01 7.9906782425e+00 3.4891002671e+00 9.9538003977e-01 -2.0462407554e+01 1.2796110477e-02 4.9152000000e+08 4.3885799288e+01 8.6408814409e-01
|
||||
142 -7.9874338687e+00 6.7448242029e+01 -1.5978182410e+01 7.9907485415e+00 3.4886336395e+00 9.9538003977e-01 -2.0462196089e+01 4.0020759201e-04 4.9152000000e+08 4.3886142435e+01 8.6410777147e-01
|
||||
143 -7.9872538900e+00 6.6833874211e+01 -1.5978483084e+01 7.9912291941e+00 3.4889787401e+00 9.9538003977e-01 -2.0462841864e+01 -1.5766019766e-03 4.9152000000e+08 4.3885770298e+01 8.6409076369e-01
|
||||
144 -7.9871813827e+00 6.6108530712e+01 -1.5978414854e+01 7.9912334712e+00 3.4886800486e+00 9.9538003977e-01 -2.0462474942e+01 -1.3561757163e-03 4.9152000000e+08 4.3885889198e+01 8.6409564243e-01
|
||||
145 -7.9873941002e+00 6.6167922859e+01 -1.5976977767e+01 7.9895836665e+00 3.4886117871e+00 9.9538003977e-01 -2.0460969594e+01 3.5222642960e-03 4.9152000000e+08 4.3885636610e+01 8.6410528480e-01
|
||||
146 -7.9874239115e+00 6.6139214254e+01 -1.5980282915e+01 7.9928590040e+00 3.4888613777e+00 9.9538003977e-01 -2.0464524333e+01 -4.4317517040e-03 4.9152000000e+08 4.3885699404e+01 8.6409935065e-01
|
||||
147 -7.9871262096e+00 6.5967569819e+01 -1.5979914031e+01 7.9927878216e+00 3.4889207345e+00 9.9538003977e-01 -2.0464214805e+01 -2.3017487807e-03 4.9152000000e+08 4.3885771196e+01 8.6408828498e-01
|
||||
148 -7.9874161162e+00 6.6468977709e+01 -1.5977376452e+01 7.9899603360e+00 3.4887936024e+00 9.9538003977e-01 -2.0461550094e+01 3.1913671184e-03 4.9152000000e+08 4.3885958876e+01 8.6409596710e-01
|
||||
149 -7.9879270663e+00 7.3212549246e+01 -1.5980248527e+01 7.9923214611e+00 3.4888226023e+00 9.9538003977e-01 -2.0464451169e+01 -2.3186543374e-03 4.9152000000e+08 4.3885721966e+01 8.6409507141e-01
|
||||
150 -7.9872575156e+00 6.6041266440e+01 -1.5977637922e+01 7.9903804059e+00 3.4887093054e+00 9.9538003977e-01 -2.0461727267e+01 2.3473371053e-03 4.9152000000e+08 4.3886060661e+01 8.6409652812e-01
|
||||
151 -7.9872177620e+00 6.6100617221e+01 -1.5979105471e+01 7.9918877089e+00 3.4889979454e+00 9.9538003977e-01 -2.0463483456e+01 8.2908869936e-04 4.9152000000e+08 4.3885541610e+01 8.6408559130e-01
|
||||
152 -7.9873561768e+00 6.6552705189e+01 -1.5978977640e+01 7.9916214632e+00 3.4888877258e+00 9.9538003977e-01 -2.0463245406e+01 -1.3411303007e-03 4.9152000000e+08 4.3885655784e+01 8.6409264611e-01
|
||||
153 -7.9873842772e+00 6.6483283374e+01 -1.5977259626e+01 7.9898753486e+00 3.4885609522e+00 9.9538003977e-01 -2.0461200618e+01 6.4143392003e-04 4.9152000000e+08 4.3885931471e+01 8.6410599874e-01
|
||||
154 -7.9872592416e+00 6.6198577594e+01 -1.5978918195e+01 7.9916589532e+00 3.4888282941e+00 9.9538003977e-01 -2.0463126529e+01 1.6595427555e-03 4.9152000000e+08 4.3885553405e+01 8.6409416317e-01
|
||||
155 -7.9871695549e+00 6.5920162074e+01 -1.5978399537e+01 7.9912299818e+00 3.4888081651e+00 9.9538003977e-01 -2.0462587742e+01 3.1597187770e-04 4.9152000000e+08 4.3885753715e+01 8.6410065155e-01
|
||||
156 -7.9872404913e+00 6.6230549348e+01 -1.5979491080e+01 7.9922505887e+00 3.4889174676e+00 9.9538003977e-01 -2.0463788587e+01 -1.8246020934e-03 4.9152000000e+08 4.3885778890e+01 8.6409036018e-01
|
||||
157 -7.9873005374e+00 6.6431869920e+01 -1.5977468276e+01 7.9901677382e+00 3.4890465520e+00 9.9538003977e-01 -2.0461894867e+01 2.6200703198e-03 4.9152000000e+08 4.3885678495e+01 8.6408925510e-01
|
||||
158 -7.9871902858e+00 6.6310551008e+01 -1.5978299981e+01 7.9911096947e+00 3.4889178767e+00 9.9538003977e-01 -2.0462597897e+01 4.6015704120e-05 4.9152000000e+08 4.3885858817e+01 8.6408888804e-01
|
||||
159 -7.9873554666e+00 6.6134018638e+01 -1.5979270524e+01 7.9919150571e+00 3.4888136687e+00 9.9538003977e-01 -2.0463464232e+01 -2.0924708034e-03 4.9152000000e+08 4.3885734116e+01 8.6409667833e-01
|
||||
160 -7.9875099120e+00 6.6826461293e+01 -1.5977905798e+01 7.9903958863e+00 3.4886788669e+00 9.9538003977e-01 -2.0461964705e+01 1.5053804804e-03 4.9152000000e+08 4.3885696959e+01 8.6410182003e-01
|
||||
|
|
@ -0,0 +1,316 @@
|
|||
Input file(s): vmc_long_noj.in.xml
|
||||
|
||||
=====================================================
|
||||
QMCPACK 3.4.0
|
||||
|
||||
(c) Copyright 2003- QMCPACK developers
|
||||
|
||||
Please cite:
|
||||
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
|
||||
https://doi.org/10.1088/1361-648X/aab9c3
|
||||
|
||||
Git branch: HEAD
|
||||
Last git commit: ea23ca60d73178e72bd4639677282e070a3be112-dirty
|
||||
Last git commit date: Tue Jun 26 14:08:17 2018 -0500
|
||||
Last git commit subject: New Converged Pyscf references for FeCO6
|
||||
=====================================================
|
||||
Global options
|
||||
|
||||
MPI Nodes = 1
|
||||
MPI Nodes per group = 1
|
||||
MPI Group ID = 0
|
||||
OMP_NUM_THREADS = 16
|
||||
|
||||
Precision used in this calculation, see definitions in the manual:
|
||||
Base precision = double
|
||||
Full precision = double
|
||||
|
||||
Input XML = vmc_long_noj.in.xml
|
||||
|
||||
Project = vmc_long_noj
|
||||
date = 2018-07-05 12:57:20 CDT
|
||||
host = beboplogin2
|
||||
|
||||
Random Number
|
||||
-------------
|
||||
Offset for the random number seeds based on time: 0
|
||||
|
||||
Range of prime numbers to use as seeds over processors and threads = 3-61
|
||||
|
||||
|
||||
Lattice
|
||||
-------
|
||||
Lattice is not specified for the Open BC. Add a huge box.
|
||||
Simulation cell radius = 50000.000000 bohr
|
||||
Wigner-Seitz cell radius = 50000.000000 bohr
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: e
|
||||
Initializing the lattice by the global supercell
|
||||
All the species have the same mass 1.000000
|
||||
Particle set size: 4
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: ion0
|
||||
Initializing the lattice by the global supercell
|
||||
Distinctive masses for each species
|
||||
Particle set size: 2
|
||||
|
||||
Wavefunction setup:
|
||||
-------------------
|
||||
Name: psi0
|
||||
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
|
||||
LCAO: SoaAtomicBasisSet<MultiQuintic,0>
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
|
||||
Distance table for dissimilar particles (A-B):
|
||||
source: ion0 target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
AO BasisSet for Li
|
||||
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
|
||||
Using log grid with default values: ri = 0.000001 rf = 100.000000 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 0 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 1 0 0
|
||||
R(n,l,m,s) 10 1 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 2 0 0
|
||||
R(n,l,m,s) 13 2 0 0
|
||||
R(n,l,m,s) 14 2 0 0
|
||||
R(n,l,m,s) 15 3 0 0
|
||||
R(n,l,m,s) 16 3 0 0
|
||||
R(n,l,m,s) 17 3 0 0
|
||||
R(n,l,m,s) 18 4 0 0
|
||||
R(n,l,m,s) 19 4 0 0
|
||||
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 15 cartesian gaussian orbitals for l= 4
|
||||
Adding 15 cartesian gaussian orbitals for l= 4
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 20
|
||||
Basis size = 105
|
||||
|
||||
AO BasisSet for H
|
||||
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
|
||||
Using log grid with default values: ri = 0.000001 rf = 100.000000 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 2 0 0
|
||||
R(n,l,m,s) 10 2 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 3 0 0
|
||||
R(n,l,m,s) 13 3 0 0
|
||||
R(n,l,m,s) 14 4 0 0
|
||||
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 15 cartesian gaussian orbitals for l= 4
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 15
|
||||
Basis size = 70
|
||||
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Creating a determinant updet group=0 sposet=updet
|
||||
Reusing a SPO set updet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
Creating a determinant downdet group=1 sposet=downdet
|
||||
Reusing a SPO set downdet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
FermionWF = SlaterDet
|
||||
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: ion0
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named IonIon
|
||||
QMCHamiltonian::addOperator ElecIon to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named ElecIon
|
||||
QMCHamiltonian::addOperator Flux to auxH
|
||||
QMCHamiltonian::addOperatorType added type flux named Flux
|
||||
|
||||
QMCHamiltonian::add2WalkerProperty added
|
||||
5 to P::PropertyList
|
||||
0 to P::Collectables
|
||||
starting Index of the observables in P::PropertyList = 9
|
||||
ParticleSetPool::randomize
|
||||
<init source="ion0" target="e">
|
||||
</init>
|
||||
Initialization Execution time = 0.0548 secs
|
||||
=========================================================
|
||||
Summary of QMC systems
|
||||
=========================================================
|
||||
ParticleSetPool has:
|
||||
|
||||
ParticleSet e : 0 2 4
|
||||
|
||||
4
|
||||
|
||||
u -1.2764429951e-01 1.0786768198e+00 -5.2303108332e-01
|
||||
u 1.1865860969e+00 1.4443538095e-01 1.5668477401e-01
|
||||
d -3.2702253335e-02 -2.0933875752e-01 -1.1868050009e+00
|
||||
d -4.6087073765e-01 8.7889681620e-01 3.6984216991e+00
|
||||
|
||||
ParticleSet ion0 : 0 1 2
|
||||
|
||||
2
|
||||
|
||||
Li 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
|
||||
H 0.0000000000e+00 0.0000000000e+00 3.0139242100e+00
|
||||
|
||||
Hamiltonian h0
|
||||
Kinetic Kinetic energy
|
||||
ElecElec CoulombAA source/target e
|
||||
|
||||
IonIon CoulombAA source/target ion0
|
||||
|
||||
ElecIon CoulombAB source=ion0
|
||||
|
||||
|
||||
=========================================================
|
||||
Start VMCSingleOMP
|
||||
File Root vmc_long_noj.s000 append = no
|
||||
=========================================================
|
||||
Adding 16 walkers to 0 existing sets
|
||||
Total number of walkers: 1.6000000000e+01
|
||||
Total weight: 1.6000000000e+01
|
||||
Resetting Properties of the walkers 1 x 14
|
||||
|
||||
<vmc function="put">
|
||||
qmc_counter=0 my_counter=0
|
||||
time step = 4.0000000000e-01
|
||||
blocks = 200
|
||||
steps = 30000
|
||||
substeps = 3
|
||||
current = 0
|
||||
target samples = 0.0000000000e+00
|
||||
walkers/mpi = 16
|
||||
|
||||
stepsbetweensamples = 6030000
|
||||
<parameter name="blocks" condition="int">200</parameter>
|
||||
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
||||
<parameter name="check_properties" condition="int">100</parameter>
|
||||
<parameter name="checkproperties" condition="int">100</parameter>
|
||||
<parameter name="current" condition="int">0</parameter>
|
||||
<parameter name="dmcwalkersperthread" condition="real">0.0000000000e+00</parameter>
|
||||
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
||||
<parameter name="record_configs" condition="int">0</parameter>
|
||||
<parameter name="record_walkers" condition="int">6030000</parameter>
|
||||
<parameter name="recordconfigs" condition="int">0</parameter>
|
||||
<parameter name="recordwalkers" condition="int">6030000</parameter>
|
||||
<parameter name="rewind" condition="int">0</parameter>
|
||||
<parameter name="samples" condition="real">0.0000000000e+00</parameter>
|
||||
<parameter name="samplesperthread" condition="real">0.0000000000e+00</parameter>
|
||||
<parameter name="steps" condition="int">30000</parameter>
|
||||
<parameter name="stepsbetweensamples" condition="int">6030000</parameter>
|
||||
<parameter name="store_configs" condition="int">0</parameter>
|
||||
<parameter name="storeconfigs" condition="int">0</parameter>
|
||||
<parameter name="sub_steps" condition="int">3</parameter>
|
||||
<parameter name="substeps" condition="int">3</parameter>
|
||||
<parameter name="tau" condition="au">4.0000000000e-01</parameter>
|
||||
<parameter name="time_step" condition="au">4.0000000000e-01</parameter>
|
||||
<parameter name="timestep" condition="au">4.0000000000e-01</parameter>
|
||||
<parameter name="use_drift" condition="string">yes</parameter>
|
||||
<parameter name="usedrift" condition="string">yes</parameter>
|
||||
<parameter name="walkers" condition="int">16</parameter>
|
||||
<parameter name="warmup_steps" condition="int">50</parameter>
|
||||
<parameter name="warmupsteps" condition="int">50</parameter>
|
||||
DumpConfig==false Nothing (configurations, state) will be saved.
|
||||
Walker Samples are dumped every 6030000 steps.
|
||||
</vmc>
|
||||
Adding a default LocalEnergyEstimator for the MainEstimator
|
||||
CloneManager::makeClones makes 16 clones for W/Psi/H.
|
||||
Cloning methods for both Psi and H are used
|
||||
===== Memory Usage before cloning =====
|
||||
Available memory on node 0, free + buffers : 119401 MB
|
||||
Memory footprint by rank 0 on node 0 : 62 MB
|
||||
==================================================
|
||||
===== Memory Usage after cloning =====
|
||||
Available memory on node 0, free + buffers : 119394 MB
|
||||
Memory footprint by rank 0 on node 0 : 68 MB
|
||||
==================================================
|
||||
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
||||
|
||||
Using Particle by Particle moves
|
||||
Walker moves with drift
|
||||
Total Sample Size =0
|
||||
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
||||
===== Memory Usage after the buffer registration =====
|
||||
Available memory on node 0, free + buffers : 119378 MB
|
||||
Memory footprint by rank 0 on node 0 : 85 MB
|
||||
==================================================
|
||||
Anonymous Buffer size per walker : 768 Bytes.
|
||||
MEMORY increase 0 MB VMCSingleOMP::resetRun
|
||||
====================================================
|
||||
SimpleFixedNodeBranch::finalize after a VMC block
|
||||
QMC counter = 0
|
||||
time step = 0.4
|
||||
reference energy = -7.78328
|
||||
reference variance = 0.894547
|
||||
====================================================
|
||||
QMC Execution time = 3.1217e+02 secs
|
||||
Total Execution time = 3.1217e+02 secs
|
||||
|
||||
=========================================================
|
||||
A new xml input file : vmc_long_noj.s000.cont.xml
|
||||
|
|
@ -0,0 +1,201 @@
|
|||
# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon ElecIon Flux BlockWeight BlockCPU AcceptRatio
|
||||
0 -7.9853527327e+00 6.5658142881e+01 -1.5898251944e+01 7.9128992110e+00 3.4887982559e+00 9.9538003977e-01 -2.0382430239e+01 1.5215298583e-01 4.8000000000e+05 1.5020785928e+00 6.3407343750e-01
|
||||
1 -7.9773185612e+00 6.5888468291e+01 -1.5945528778e+01 7.9682102168e+00 3.4948393053e+00 9.9538003977e-01 -2.0435748123e+01 3.8957648016e-02 4.8000000000e+05 1.5031307042e+00 6.3355625000e-01
|
||||
2 -7.9841838684e+00 6.5369208269e+01 -1.5953376762e+01 7.9691928934e+00 3.4889096692e+00 9.9538003977e-01 -2.0437666471e+01 3.8508756766e-02 4.8000000000e+05 1.4916299880e+00 6.3422673611e-01
|
||||
3 -7.9838536641e+00 6.5524016450e+01 -1.5852585425e+01 7.8687317612e+00 3.4890684320e+00 9.9538003977e-01 -2.0337033897e+01 2.1886020986e-01 4.8000000000e+05 1.4477003515e+00 6.3437881944e-01
|
||||
4 -7.9879887209e+00 6.5382544734e+01 -1.5985013196e+01 7.9970244747e+00 3.4859228992e+00 9.9538003977e-01 -2.0466316135e+01 -1.4108170309e-02 4.8000000000e+05 1.4396750033e+00 6.3397621528e-01
|
||||
5 -7.9842196403e+00 6.5349542073e+01 -1.5839524464e+01 7.8553048235e+00 3.4891553313e+00 9.9538003977e-01 -2.0324059835e+01 2.6374610834e-01 4.8000000000e+05 1.4397086799e+00 6.3410503472e-01
|
||||
6 -7.9892153818e+00 6.5376336104e+01 -1.6002976593e+01 8.0137612117e+00 3.4863797564e+00 9.9538003977e-01 -2.0484736390e+01 -5.0072288834e-02 4.8000000000e+05 1.4522508830e+00 6.3362500000e-01
|
||||
7 -7.9880217571e+00 6.5617014237e+01 -1.6036970001e+01 8.0489482437e+00 3.4909647093e+00 9.9538003977e-01 -2.0523314750e+01 -7.7553386360e-02 4.8000000000e+05 1.4425315112e+00 6.3371770833e-01
|
||||
8 -7.9889479782e+00 6.5589613788e+01 -1.6067433930e+01 8.0784859522e+00 3.4875913453e+00 9.9538003977e-01 -2.0550405315e+01 -1.8009344580e-01 4.8000000000e+05 1.4579682350e+00 6.3379375000e-01
|
||||
9 -7.9858178967e+00 6.5864594478e+01 -1.6044158954e+01 8.0583410574e+00 3.4920938346e+00 9.9538003977e-01 -2.0531632828e+01 -1.2982557261e-01 4.8000000000e+05 1.4771956056e+00 6.3382934028e-01
|
||||
10 -7.9820424294e+00 6.5386922872e+01 -1.5920362610e+01 7.9383201808e+00 3.4892327176e+00 9.9538003977e-01 -2.0404975367e+01 1.1290924534e-01 4.8000000000e+05 1.4554392099e+00 6.3385902778e-01
|
||||
11 -7.9927693717e+00 6.5452367101e+01 -1.5858110577e+01 7.8653412049e+00 3.4846857115e+00 9.9538003977e-01 -2.0338176328e+01 2.4633440698e-01 4.8000000000e+05 1.4666337073e+00 6.3393246528e-01
|
||||
12 -7.9814037410e+00 6.6099639130e+01 -1.6027057635e+01 8.0456538936e+00 3.4911384491e+00 9.9538003977e-01 -2.0513576123e+01 -1.2704405539e-01 4.8000000000e+05 1.4707271457e+00 6.3369982639e-01
|
||||
13 -7.9910891738e+00 6.5515128786e+01 -1.5837724974e+01 7.8466357998e+00 3.4856428242e+00 9.9538003977e-01 -2.0318747838e+01 3.2289832685e-01 4.8000000000e+05 1.4928221703e+00 6.3404722222e-01
|
||||
14 -7.9830017657e+00 6.5342452275e+01 -1.5919450456e+01 7.9364486905e+00 3.4871954456e+00 9.9538003977e-01 -2.0402025941e+01 1.0383822094e-01 4.8000000000e+05 1.4385440648e+00 6.3428836806e-01
|
||||
15 -7.9850320591e+00 6.5624226272e+01 -1.6039327952e+01 8.0542958930e+00 3.4889428801e+00 9.9538003977e-01 -2.0523650872e+01 -1.2542306417e-01 4.8000000000e+05 1.4449288100e+00 6.3370052083e-01
|
||||
16 -7.9862635510e+00 6.5371596523e+01 -1.5937621016e+01 7.9513574654e+00 3.4896718988e+00 9.9538003977e-01 -2.0422672955e+01 7.1056631578e-02 4.8000000000e+05 1.4388493896e+00 6.3384895833e-01
|
||||
17 -7.9856987297e+00 6.5909707621e+01 -1.5981895333e+01 7.9961966029e+00 3.4899583091e+00 9.9538003977e-01 -2.0467233681e+01 1.1179634849e-04 4.8000000000e+05 1.4450674802e+00 6.3378350694e-01
|
||||
18 -7.9871008157e+00 6.5381807012e+01 -1.5995710552e+01 8.0086097368e+00 3.4890788932e+00 9.9538003977e-01 -2.0480169485e+01 -5.0434897786e-02 4.8000000000e+05 1.4739684314e+00 6.3371024306e-01
|
||||
19 -7.9846837892e+00 6.5499546187e+01 -1.6022133440e+01 8.0374496511e+00 3.4930251540e+00 9.9538003977e-01 -2.0510538634e+01 -9.6858390610e-02 4.8000000000e+05 1.4421231002e+00 6.3363854167e-01
|
||||
20 -7.9893119963e+00 6.5644265134e+01 -1.6001220216e+01 8.0119082193e+00 3.4882557147e+00 9.9538003977e-01 -2.0484855970e+01 -4.2993090336e-02 4.8000000000e+05 1.4457129091e+00 6.3384756944e-01
|
||||
21 -7.9780762728e+00 6.5533906681e+01 -1.5957115582e+01 7.9790393096e+00 3.4896973366e+00 9.9538003977e-01 -2.0442192959e+01 1.5169781838e-02 4.8000000000e+05 1.4359796494e+00 6.3421736111e-01
|
||||
22 -7.9847856537e+00 6.5457391073e+01 -1.5945518492e+01 7.9607328381e+00 3.4829380589e+00 9.9538003977e-01 -2.0423836591e+01 5.1845182124e-02 4.8000000000e+05 1.4344445765e+00 6.3444496528e-01
|
||||
23 -7.9899591828e+00 6.5337635411e+01 -1.5871441340e+01 7.8814821575e+00 3.4861738547e+00 9.9538003977e-01 -2.0352995235e+01 2.0787206866e-01 4.8000000000e+05 1.4429408163e+00 6.3423593750e-01
|
||||
24 -7.9757110033e+00 6.5926807842e+01 -1.6003060136e+01 8.0273491322e+00 3.4913074705e+00 9.9538003977e-01 -2.0489747646e+01 -8.2324623320e-02 4.8000000000e+05 1.4393100888e+00 6.3401302083e-01
|
||||
25 -7.9851610149e+00 6.5603465862e+01 -1.6023035808e+01 8.0378747935e+00 3.4875717015e+00 9.9538003977e-01 -2.0505987550e+01 -1.0455099700e-01 4.8000000000e+05 1.4398737252e+00 6.3410555556e-01
|
||||
26 -7.9766878743e+00 6.6573840364e+01 -1.6086328080e+01 8.1096402053e+00 3.4877205365e+00 9.9538003977e-01 -2.0569428656e+01 -2.2388058642e-01 4.8000000000e+05 1.4512475729e+00 6.3356892361e-01
|
||||
27 -7.9869758422e+00 6.5567097584e+01 -1.5925474882e+01 7.9384990401e+00 3.4872439887e+00 9.9538003977e-01 -2.0408098911e+01 1.0056261084e-01 4.8000000000e+05 1.4513911754e+00 6.3388906250e-01
|
||||
28 -7.9844711021e+00 6.5582149982e+01 -1.5947704605e+01 7.9632335026e+00 3.4930176178e+00 9.9538003977e-01 -2.0436102262e+01 6.3386845083e-02 4.8000000000e+05 1.4314979315e+00 6.3343211806e-01
|
||||
29 -7.9834253076e+00 6.5546373683e+01 -1.5886980132e+01 7.9035548240e+00 3.4934952619e+00 9.9538003977e-01 -2.0375855433e+01 1.6262078738e-01 4.8000000000e+05 1.4321232885e+00 6.3424357639e-01
|
||||
30 -7.9885800773e+00 6.5579647183e+01 -1.5984586920e+01 7.9960068428e+00 3.4837405225e+00 9.9538003977e-01 -2.0463707482e+01 2.0970839504e-02 4.8000000000e+05 1.4363120198e+00 6.3431302083e-01
|
||||
31 -7.9864854764e+00 6.5360747865e+01 -1.6013469979e+01 8.0269845028e+00 3.4915882057e+00 9.9538003977e-01 -2.0500438225e+01 -7.0551838187e-02 4.8000000000e+05 1.4432660788e+00 6.3395277778e-01
|
||||
32 -7.9823857007e+00 6.6793211378e+01 -1.6005603368e+01 8.0232176676e+00 3.4934525158e+00 9.9538003977e-01 -2.0494435924e+01 -6.0421661006e-02 4.8000000000e+05 1.4412895441e+00 6.3395017361e-01
|
||||
33 -7.9832699842e+00 6.5453329241e+01 -1.6017133177e+01 8.0338631931e+00 3.4894258444e+00 9.9538003977e-01 -2.0501939061e+01 -9.1391179724e-02 4.8000000000e+05 1.4991515577e+00 6.3406579861e-01
|
||||
34 -7.9875747445e+00 6.5571154137e+01 -1.5971747202e+01 7.9841724572e+00 3.4864913631e+00 9.9538003977e-01 -2.0453618605e+01 6.7973645151e-03 4.8000000000e+05 1.4428127408e+00 6.3389461806e-01
|
||||
35 -7.9835236749e+00 6.5616942890e+01 -1.6023392079e+01 8.0398684037e+00 3.4855137493e+00 9.9538003977e-01 -2.0504285868e+01 -9.1508585411e-02 4.8000000000e+05 1.4395841062e+00 6.3461857639e-01
|
||||
36 -7.9791118320e+00 6.5617523900e+01 -1.6017450305e+01 8.0383384730e+00 3.4954683156e+00 9.9538003977e-01 -2.0508298660e+01 -1.0047977631e-01 4.8000000000e+05 1.4412465990e+00 6.3375173611e-01
|
||||
37 -7.9836087401e+00 6.5503244355e+01 -1.5856431576e+01 7.8728228355e+00 3.4892516323e+00 9.9538003977e-01 -2.0341063248e+01 2.3471733539e-01 4.8000000000e+05 1.4465176165e+00 6.3405815972e-01
|
||||
38 -7.9885908360e+00 6.6858806489e+01 -1.6179378158e+01 8.1907873218e+00 3.4966592301e+00 9.9538003977e-01 -2.0671417428e+01 -3.9411911826e-01 4.8000000000e+05 1.4715578854e+00 6.3298524306e-01
|
||||
39 -7.9880768299e+00 6.5777863991e+01 -1.6004398371e+01 8.0163215416e+00 3.4914987066e+00 9.9538003977e-01 -2.0491277118e+01 -3.3222685799e-02 4.8000000000e+05 1.4396940768e+00 6.3376649306e-01
|
||||
40 -7.9892567643e+00 6.5613062354e+01 -1.5969772656e+01 7.9805158917e+00 3.4901041043e+00 9.9538003977e-01 -2.0455256800e+01 1.3343316212e-02 4.8000000000e+05 1.4409530610e+00 6.3351979167e-01
|
||||
41 -7.9865887776e+00 6.5374245098e+01 -1.5864423351e+01 7.8778345733e+00 3.4847592402e+00 9.9538003977e-01 -2.0344562631e+01 2.4803038655e-01 4.8000000000e+05 1.4384461790e+00 6.3432604167e-01
|
||||
42 -7.9928689895e+00 6.5569816012e+01 -1.5950342475e+01 7.9574734855e+00 3.4826670771e+00 9.9538003977e-01 -2.0428389592e+01 6.5792041404e-02 4.8000000000e+05 1.5005433261e+00 6.3412656250e-01
|
||||
43 -7.9904444613e+00 6.5454346845e+01 -1.5929522127e+01 7.9390776653e+00 3.4894252356e+00 9.9538003977e-01 -2.0414327402e+01 1.1087505854e-01 4.8000000000e+05 1.4552694410e+00 6.3334131944e-01
|
||||
44 -7.9900743599e+00 6.5521062338e+01 -1.6011389686e+01 8.0213153258e+00 3.4857489953e+00 9.9538003977e-01 -2.0492518721e+01 -3.8324604625e-02 4.8000000000e+05 1.4383248091e+00 6.3399913194e-01
|
||||
45 -7.9822939448e+00 6.5551746392e+01 -1.5928342216e+01 7.9460482714e+00 3.4909949954e+00 9.9538003977e-01 -2.0414717251e+01 8.1772108282e-02 4.8000000000e+05 1.4393254966e+00 6.3442795139e-01
|
||||
46 -7.9876866034e+00 6.5501752533e+01 -1.5942385219e+01 7.9546986151e+00 3.4891067901e+00 9.9538003977e-01 -2.0426872048e+01 5.8673480750e-02 4.8000000000e+05 1.4649286121e+00 6.3369409722e-01
|
||||
47 -7.9836138151e+00 6.5787100845e+01 -1.5898288073e+01 7.9146742577e+00 3.4844187484e+00 9.9538003977e-01 -2.0378086861e+01 1.5339520962e-01 4.8000000000e+05 1.4782432318e+00 6.3491840278e-01
|
||||
48 -7.9871671370e+00 6.5492467699e+01 -1.5982394842e+01 7.9952277048e+00 3.4881726202e+00 9.9538003977e-01 -2.0465947502e+01 -1.2706528755e-02 4.8000000000e+05 1.5091386288e+00 6.3410607639e-01
|
||||
49 -7.9827976095e+00 6.5421284494e+01 -1.6041675615e+01 8.0588780054e+00 3.4976751164e+00 9.9538003977e-01 -2.0534730771e+01 -1.3019681522e-01 4.8000000000e+05 1.4917553514e+00 6.3371493056e-01
|
||||
50 -7.9867647630e+00 6.5472077490e+01 -1.5972156007e+01 7.9853912439e+00 3.4887990740e+00 9.9538003977e-01 -2.0456335121e+01 6.1461151294e-03 4.8000000000e+05 1.4895634800e+00 6.3415225694e-01
|
||||
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|
||||
193 -7.9920247427e+00 6.6173376438e+01 -1.6058882677e+01 8.0668579347e+00 3.4915184714e+00 9.9538003977e-01 -2.0545781189e+01 -1.5563821840e-01 4.8000000000e+05 1.4402462691e+00 6.3372708333e-01
|
||||
194 -7.9826368509e+00 6.5527169273e+01 -1.6008757361e+01 8.0261205105e+00 3.4870377770e+00 9.9538003977e-01 -2.0491175178e+01 -9.1732973775e-02 4.8000000000e+05 1.4406956583e+00 6.3430520833e-01
|
||||
195 -7.9846963680e+00 6.5466998275e+01 -1.5906491065e+01 7.9217946974e+00 3.4880334151e+00 9.9538003977e-01 -2.0389904520e+01 1.2011800128e-01 4.8000000000e+05 1.4401635677e+00 6.3405138889e-01
|
||||
196 -7.9875738721e+00 6.5721693236e+01 -1.5942641155e+01 7.9550672833e+00 3.4896868240e+00 9.9538003977e-01 -2.0427708019e+01 6.4304393323e-02 4.8000000000e+05 1.4502848089e+00 6.3373732639e-01
|
||||
197 -7.9853174492e+00 6.5476538839e+01 -1.5880291182e+01 7.8949737330e+00 3.4875962958e+00 9.9538003977e-01 -2.0363267518e+01 1.9164277546e-01 4.8000000000e+05 1.4415784031e+00 6.3447673611e-01
|
||||
198 -7.9885786708e+00 6.5484868824e+01 -1.5999167167e+01 8.0105884958e+00 3.4937440001e+00 9.9538003977e-01 -2.0488291206e+01 -4.6402331352e-02 4.8000000000e+05 1.4540876895e+00 6.3397500000e-01
|
||||
199 -7.9839284454e+00 6.5432063210e+01 -1.5931089783e+01 7.9471613373e+00 3.4871900078e+00 9.9538003977e-01 -2.0413659830e+01 9.2901071316e-02 4.8000000000e+05 1.4391569793e+00 6.3404461806e-01
|
||||
|
|
@ -0,0 +1,316 @@
|
|||
Input file(s): vmc_short_noj.in.xml
|
||||
|
||||
=====================================================
|
||||
QMCPACK 3.4.0
|
||||
|
||||
(c) Copyright 2003- QMCPACK developers
|
||||
|
||||
Please cite:
|
||||
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
|
||||
https://doi.org/10.1088/1361-648X/aab9c3
|
||||
|
||||
Git branch: HEAD
|
||||
Last git commit: ea23ca60d73178e72bd4639677282e070a3be112-dirty
|
||||
Last git commit date: Tue Jun 26 14:08:17 2018 -0500
|
||||
Last git commit subject: New Converged Pyscf references for FeCO6
|
||||
=====================================================
|
||||
Global options
|
||||
|
||||
MPI Nodes = 1
|
||||
MPI Nodes per group = 1
|
||||
MPI Group ID = 0
|
||||
OMP_NUM_THREADS = 16
|
||||
|
||||
Precision used in this calculation, see definitions in the manual:
|
||||
Base precision = double
|
||||
Full precision = double
|
||||
|
||||
Input XML = vmc_short_noj.in.xml
|
||||
|
||||
Project = vmc_short_noj
|
||||
date = 2018-07-05 12:53:53 CDT
|
||||
host = beboplogin2
|
||||
|
||||
Random Number
|
||||
-------------
|
||||
Offset for the random number seeds based on time: 817
|
||||
|
||||
Range of prime numbers to use as seeds over processors and threads = 6299-6421
|
||||
|
||||
|
||||
Lattice
|
||||
-------
|
||||
Lattice is not specified for the Open BC. Add a huge box.
|
||||
Simulation cell radius = 50000.000000 bohr
|
||||
Wigner-Seitz cell radius = 50000.000000 bohr
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: e
|
||||
Initializing the lattice by the global supercell
|
||||
All the species have the same mass 1.000000
|
||||
Particle set size: 4
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: ion0
|
||||
Initializing the lattice by the global supercell
|
||||
Distinctive masses for each species
|
||||
Particle set size: 2
|
||||
|
||||
Wavefunction setup:
|
||||
-------------------
|
||||
Name: psi0
|
||||
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
|
||||
LCAO: SoaAtomicBasisSet<MultiQuintic,0>
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
|
||||
Distance table for dissimilar particles (A-B):
|
||||
source: ion0 target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
AO BasisSet for Li
|
||||
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
|
||||
Using log grid with default values: ri = 0.000001 rf = 100.000000 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 0 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 1 0 0
|
||||
R(n,l,m,s) 10 1 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 2 0 0
|
||||
R(n,l,m,s) 13 2 0 0
|
||||
R(n,l,m,s) 14 2 0 0
|
||||
R(n,l,m,s) 15 3 0 0
|
||||
R(n,l,m,s) 16 3 0 0
|
||||
R(n,l,m,s) 17 3 0 0
|
||||
R(n,l,m,s) 18 4 0 0
|
||||
R(n,l,m,s) 19 4 0 0
|
||||
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 15 cartesian gaussian orbitals for l= 4
|
||||
Adding 15 cartesian gaussian orbitals for l= 4
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 20
|
||||
Basis size = 105
|
||||
|
||||
AO BasisSet for H
|
||||
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
|
||||
Using log grid with default values: ri = 0.000001 rf = 100.000000 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 2 0 0
|
||||
R(n,l,m,s) 10 2 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 3 0 0
|
||||
R(n,l,m,s) 13 3 0 0
|
||||
R(n,l,m,s) 14 4 0 0
|
||||
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 15 cartesian gaussian orbitals for l= 4
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 15
|
||||
Basis size = 70
|
||||
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Creating a determinant updet group=0 sposet=updet
|
||||
Reusing a SPO set updet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
Creating a determinant downdet group=1 sposet=downdet
|
||||
Reusing a SPO set downdet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
FermionWF = SlaterDet
|
||||
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: ion0
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named IonIon
|
||||
QMCHamiltonian::addOperator ElecIon to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named ElecIon
|
||||
QMCHamiltonian::addOperator Flux to auxH
|
||||
QMCHamiltonian::addOperatorType added type flux named Flux
|
||||
|
||||
QMCHamiltonian::add2WalkerProperty added
|
||||
5 to P::PropertyList
|
||||
0 to P::Collectables
|
||||
starting Index of the observables in P::PropertyList = 9
|
||||
ParticleSetPool::randomize
|
||||
<init source="ion0" target="e">
|
||||
</init>
|
||||
Initialization Execution time = 0.0529 secs
|
||||
=========================================================
|
||||
Summary of QMC systems
|
||||
=========================================================
|
||||
ParticleSetPool has:
|
||||
|
||||
ParticleSet e : 0 2 4
|
||||
|
||||
4
|
||||
|
||||
u 5.4098984122e-01 6.3012910309e-01 8.7387960733e-01
|
||||
u -9.0202735148e-01 -2.4684403270e-01 7.6079757077e-01
|
||||
d -2.0771250704e-01 8.9385270044e-01 7.8184469514e-01
|
||||
d 6.0185826639e-01 -1.0111945602e+00 3.2759365218e+00
|
||||
|
||||
ParticleSet ion0 : 0 1 2
|
||||
|
||||
2
|
||||
|
||||
Li 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
|
||||
H 0.0000000000e+00 0.0000000000e+00 3.0139242100e+00
|
||||
|
||||
Hamiltonian h0
|
||||
Kinetic Kinetic energy
|
||||
ElecElec CoulombAA source/target e
|
||||
|
||||
IonIon CoulombAA source/target ion0
|
||||
|
||||
ElecIon CoulombAB source=ion0
|
||||
|
||||
|
||||
=========================================================
|
||||
Start VMCSingleOMP
|
||||
File Root vmc_short_noj.s000 append = no
|
||||
=========================================================
|
||||
Adding 16 walkers to 0 existing sets
|
||||
Total number of walkers: 1.6000000000e+01
|
||||
Total weight: 1.6000000000e+01
|
||||
Resetting Properties of the walkers 1 x 14
|
||||
|
||||
<vmc function="put">
|
||||
qmc_counter=0 my_counter=0
|
||||
time step = 4.0000000000e-01
|
||||
blocks = 200
|
||||
steps = 3000
|
||||
substeps = 3
|
||||
current = 0
|
||||
target samples = 0.0000000000e+00
|
||||
walkers/mpi = 16
|
||||
|
||||
stepsbetweensamples = 603000
|
||||
<parameter name="blocks" condition="int">200</parameter>
|
||||
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
||||
<parameter name="check_properties" condition="int">100</parameter>
|
||||
<parameter name="checkproperties" condition="int">100</parameter>
|
||||
<parameter name="current" condition="int">0</parameter>
|
||||
<parameter name="dmcwalkersperthread" condition="real">0.0000000000e+00</parameter>
|
||||
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
||||
<parameter name="record_configs" condition="int">0</parameter>
|
||||
<parameter name="record_walkers" condition="int">603000</parameter>
|
||||
<parameter name="recordconfigs" condition="int">0</parameter>
|
||||
<parameter name="recordwalkers" condition="int">603000</parameter>
|
||||
<parameter name="rewind" condition="int">0</parameter>
|
||||
<parameter name="samples" condition="real">0.0000000000e+00</parameter>
|
||||
<parameter name="samplesperthread" condition="real">0.0000000000e+00</parameter>
|
||||
<parameter name="steps" condition="int">3000</parameter>
|
||||
<parameter name="stepsbetweensamples" condition="int">603000</parameter>
|
||||
<parameter name="store_configs" condition="int">0</parameter>
|
||||
<parameter name="storeconfigs" condition="int">0</parameter>
|
||||
<parameter name="sub_steps" condition="int">3</parameter>
|
||||
<parameter name="substeps" condition="int">3</parameter>
|
||||
<parameter name="tau" condition="au">4.0000000000e-01</parameter>
|
||||
<parameter name="time_step" condition="au">4.0000000000e-01</parameter>
|
||||
<parameter name="timestep" condition="au">4.0000000000e-01</parameter>
|
||||
<parameter name="use_drift" condition="string">yes</parameter>
|
||||
<parameter name="usedrift" condition="string">yes</parameter>
|
||||
<parameter name="walkers" condition="int">16</parameter>
|
||||
<parameter name="warmup_steps" condition="int">50</parameter>
|
||||
<parameter name="warmupsteps" condition="int">50</parameter>
|
||||
DumpConfig==false Nothing (configurations, state) will be saved.
|
||||
Walker Samples are dumped every 603000 steps.
|
||||
</vmc>
|
||||
Adding a default LocalEnergyEstimator for the MainEstimator
|
||||
CloneManager::makeClones makes 16 clones for W/Psi/H.
|
||||
Cloning methods for both Psi and H are used
|
||||
===== Memory Usage before cloning =====
|
||||
Available memory on node 0, free + buffers : 119469 MB
|
||||
Memory footprint by rank 0 on node 0 : 62 MB
|
||||
==================================================
|
||||
===== Memory Usage after cloning =====
|
||||
Available memory on node 0, free + buffers : 119464 MB
|
||||
Memory footprint by rank 0 on node 0 : 66 MB
|
||||
==================================================
|
||||
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
||||
|
||||
Using Particle by Particle moves
|
||||
Walker moves with drift
|
||||
Total Sample Size =0
|
||||
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
||||
===== Memory Usage after the buffer registration =====
|
||||
Available memory on node 0, free + buffers : 119444 MB
|
||||
Memory footprint by rank 0 on node 0 : 89 MB
|
||||
==================================================
|
||||
Anonymous Buffer size per walker : 768 Bytes.
|
||||
MEMORY increase 0 MB VMCSingleOMP::resetRun
|
||||
====================================================
|
||||
SimpleFixedNodeBranch::finalize after a VMC block
|
||||
QMC counter = 0
|
||||
time step = 0.4
|
||||
reference energy = -8.16964
|
||||
reference variance = 0.34541
|
||||
====================================================
|
||||
QMC Execution time = 3.1742e+01 secs
|
||||
Total Execution time = 3.1760e+01 secs
|
||||
|
||||
=========================================================
|
||||
A new xml input file : vmc_short_noj.s000.cont.xml
|
||||
|
|
@ -0,0 +1,201 @@
|
|||
# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon ElecIon Flux BlockWeight BlockCPU AcceptRatio
|
||||
0 -7.9899350805e+00 6.5505217493e+01 -1.5730738409e+01 7.7408033285e+00 3.4889255758e+00 9.9538003977e-01 -2.0215044025e+01 4.6964545592e-01 4.8000000000e+04 1.7245694995e-01 6.3542187500e-01
|
||||
1 -7.9860976337e+00 6.5361100970e+01 -1.5815362429e+01 7.8292647953e+00 3.4820016704e+00 9.9538003977e-01 -2.0292744139e+01 3.0373975148e-01 4.8000000000e+04 1.5524165332e-01 6.3454513889e-01
|
||||
2 -7.9784340536e+00 6.9667817646e+01 -1.5920992060e+01 7.9425580067e+00 3.4923782690e+00 9.9538003977e-01 -2.0408750369e+01 1.2067978991e-01 4.8000000000e+04 1.5191040933e-01 6.3444618056e-01
|
||||
3 -7.9899980535e+00 6.6012547933e+01 -1.6058946208e+01 8.0689481541e+00 3.4794669441e+00 9.9538003977e-01 -2.0533793191e+01 -1.4586764240e-01 4.8000000000e+04 1.5131172538e-01 6.3436979167e-01
|
||||
4 -7.9864276564e+00 6.5393593677e+01 -1.6238835048e+01 8.2524073913e+00 3.4960131083e+00 9.9538003977e-01 -2.0730228196e+01 -4.8972134154e-01 4.8000000000e+04 1.5332263708e-01 6.3381423611e-01
|
||||
5 -7.9725810563e+00 6.7081769770e+01 -1.5928077538e+01 7.9554964821e+00 3.4928575906e+00 9.9538003977e-01 -2.0416315169e+01 2.0188493923e-01 4.8000000000e+04 1.5262939036e-01 6.3349131944e-01
|
||||
6 -7.9931063054e+00 6.5684212784e+01 -1.5821728728e+01 7.8286224223e+00 3.4836012248e+00 9.9538003977e-01 -2.0300709992e+01 3.4631611785e-01 4.8000000000e+04 1.5334789455e-01 6.3483333333e-01
|
||||
7 -7.9766587205e+00 6.6038713251e+01 -1.5999984775e+01 8.0233260547e+00 3.5039732964e+00 9.9538003977e-01 -2.0499338111e+01 -8.1007838395e-02 4.8000000000e+04 1.5435238183e-01 6.3272222222e-01
|
||||
8 -7.9703097736e+00 6.5092258792e+01 -1.5879913831e+01 7.9096040571e+00 3.4923252550e+00 9.9538003977e-01 -2.0367619125e+01 2.0202856397e-01 4.8000000000e+04 1.4953923225e-01 6.3505381944e-01
|
||||
9 -7.9903786811e+00 6.5612400081e+01 -1.6363048152e+01 8.3726694709e+00 3.4963538581e+00 9.9538003977e-01 -2.0854782050e+01 -7.5365041520e-01 4.8000000000e+04 1.5178008378e-01 6.3298611111e-01
|
||||
10 -7.9863227504e+00 6.5186245776e+01 -1.6151126726e+01 8.1648039757e+00 3.4910759857e+00 9.9538003977e-01 -2.0637582752e+01 -3.5784960557e-01 4.8000000000e+04 1.5076582134e-01 6.3417187500e-01
|
||||
11 -7.9804563203e+00 6.6141111619e+01 -1.6114436747e+01 8.1339804270e+00 3.4940844470e+00 9.9538003977e-01 -2.0603901234e+01 -2.9506123492e-01 4.8000000000e+04 1.5109586716e-01 6.3351388889e-01
|
||||
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|
||||
154 -7.9844696113e+00 6.5582511359e+01 -1.5911584511e+01 7.9271148997e+00 3.4947546894e+00 9.9538003977e-01 -2.0401719240e+01 1.1489752195e-01 4.8000000000e+04 1.4331142604e-01 6.3582638889e-01
|
||||
155 -7.9857268177e+00 6.5390239690e+01 -1.6006770850e+01 8.0210440326e+00 3.5000263170e+00 9.9538003977e-01 -2.0502177207e+01 -6.2084510906e-02 4.8000000000e+04 1.4317113161e-01 6.3290625000e-01
|
||||
156 -7.9859323175e+00 6.5543729620e+01 -1.5730127924e+01 7.7441956067e+00 3.4843897970e+00 9.9538003977e-01 -2.0209897761e+01 4.7994675461e-01 4.8000000000e+04 1.4334397018e-01 6.3494965278e-01
|
||||
157 -7.9755918663e+00 6.5141536035e+01 -1.5983349162e+01 8.0077572960e+00 3.4921406798e+00 9.9538003977e-01 -2.0470869882e+01 -2.8973631893e-02 4.8000000000e+04 1.4327336848e-01 6.3507291667e-01
|
||||
158 -7.9882065222e+00 6.5433337073e+01 -1.5910221693e+01 7.9220151713e+00 3.4998477007e+00 9.9538003977e-01 -2.0405449434e+01 1.2183730536e-01 4.8000000000e+04 1.4290614426e-01 6.3267013889e-01
|
||||
159 -7.9873844434e+00 6.5382967381e+01 -1.5920357596e+01 7.9329731521e+00 3.4851703154e+00 9.9538003977e-01 -2.0400907951e+01 9.8913479355e-02 4.8000000000e+04 1.4345438778e-01 6.3423090278e-01
|
||||
160 -7.9900724437e+00 6.5960597405e+01 -1.6216480810e+01 8.2264083665e+00 3.4852334889e+00 9.9538003977e-01 -2.0697094339e+01 -5.0984530834e-01 4.8000000000e+04 1.4334478974e-01 6.3413888889e-01
|
||||
161 -7.9827287120e+00 6.5271683209e+01 -1.6110993166e+01 8.1282644540e+00 3.4944395063e+00 9.9538003977e-01 -2.0600812712e+01 -3.0479666381e-01 4.8000000000e+04 1.4294610918e-01 6.3296875000e-01
|
||||
162 -7.9934537828e+00 6.5406768094e+01 -1.6009440138e+01 8.0159863550e+00 3.4748667881e+00 9.9538003977e-01 -2.0479686966e+01 -6.9969697585e-02 4.8000000000e+04 1.4293892682e-01 6.3351215278e-01
|
||||
163 -7.9870865460e+00 6.5948805867e+01 -1.5881519840e+01 7.8944332942e+00 3.5022512084e+00 9.9538003977e-01 -2.0379151088e+01 1.4911557610e-01 4.8000000000e+04 1.4318893850e-01 6.3341840278e-01
|
||||
164 -8.0023535381e+00 6.5349975275e+01 -1.5992521236e+01 7.9901676983e+00 3.4737494246e+00 9.9538003977e-01 -2.0461650701e+01 3.3349379758e-02 4.8000000000e+04 1.4308650792e-01 6.3488020833e-01
|
||||
165 -7.9951886595e+00 6.5309488575e+01 -1.5950527483e+01 7.9553388233e+00 3.4773977422e+00 9.9538003977e-01 -2.0423305265e+01 7.9254725024e-02 4.8000000000e+04 1.4295268059e-01 6.3505381944e-01
|
||||
166 -8.0000549039e+00 6.5518474850e+01 -1.6391183096e+01 8.3911281918e+00 3.4929260107e+00 9.9538003977e-01 -2.0879489146e+01 -7.7002434165e-01 4.8000000000e+04 1.4318358898e-01 6.3216319444e-01
|
||||
167 -7.9862357382e+00 6.5165019296e+01 -1.6019218845e+01 8.0329831073e+00 3.4842533065e+00 9.9538003977e-01 -2.0498852192e+01 -5.7300332335e-02 4.8000000000e+04 1.4290077984e-01 6.3263020833e-01
|
||||
168 -7.9716973330e+00 6.5223436361e+01 -1.5958863103e+01 7.9871657698e+00 3.4965952777e+00 9.9538003977e-01 -2.0450838420e+01 -1.0045627367e-02 4.8000000000e+04 1.4327742159e-01 6.3453645833e-01
|
||||
169 -7.9541604885e+00 6.6511236905e+01 -1.6005799615e+01 8.0516391261e+00 3.4847959435e+00 9.9538003977e-01 -2.0485975598e+01 1.9448017402e-02 4.8000000000e+04 1.4356131852e-01 6.3427604167e-01
|
||||
170 -8.0093808612e+00 6.5420098424e+01 -1.5973293257e+01 7.9639123957e+00 3.4630394738e+00 9.9538003977e-01 -2.0431712770e+01 5.4024093604e-02 4.8000000000e+04 1.4315824211e-01 6.3524652778e-01
|
||||
171 -7.9829698706e+00 6.5619786762e+01 -1.6010825516e+01 8.0278556452e+00 3.4714597087e+00 9.9538003977e-01 -2.0477665264e+01 -1.0135530513e-01 4.8000000000e+04 1.4337831736e-01 6.3457118056e-01
|
||||
172 -7.9848627344e+00 6.5293248325e+01 -1.5765982743e+01 7.7811200086e+00 3.4816165274e+00 9.9538003977e-01 -2.0242979310e+01 4.0375005674e-01 4.8000000000e+04 1.4337193966e-01 6.3411631944e-01
|
||||
173 -7.9991273849e+00 6.5368559159e+01 -1.6105327582e+01 8.1062001974e+00 3.4703695411e+00 9.9538003977e-01 -2.0571077163e+01 -2.5843739028e-01 4.8000000000e+04 1.4330919087e-01 6.3492187500e-01
|
||||
174 -7.9958128736e+00 6.5544070131e+01 -1.5854978237e+01 7.8591653635e+00 3.4802090997e+00 9.9538003977e-01 -2.0330567377e+01 2.3604552666e-01 4.8000000000e+04 1.4304794371e-01 6.3404513889e-01
|
||||
175 -7.9315126033e+00 6.9804723785e+01 -1.6328314795e+01 8.3968021916e+00 3.4981166286e+00 9.9538003977e-01 -2.0821811463e+01 -8.0625730472e-01 4.8000000000e+04 1.4333507419e-01 6.3352256944e-01
|
||||
176 -8.0072196625e+00 6.5523287970e+01 -1.6059147481e+01 8.0519278189e+00 3.4756941943e+00 9.9538003977e-01 -2.0530221715e+01 -1.4891663507e-01 4.8000000000e+04 1.4330363274e-01 6.3378819444e-01
|
||||
177 -7.9839940014e+00 6.5626458077e+01 -1.6260087714e+01 8.2760937122e+00 3.4947706410e+00 9.9538003977e-01 -2.0750238394e+01 -5.9664618377e-01 4.8000000000e+04 1.4363910258e-01 6.3351388889e-01
|
||||
178 -7.9765971471e+00 6.5249215208e+01 -1.5989212395e+01 8.0126152477e+00 3.4967762601e+00 9.9538003977e-01 -2.0481368695e+01 -8.0095104658e-02 4.8000000000e+04 1.4341831207e-01 6.3317534722e-01
|
||||
179 -7.9850080119e+00 6.5159535203e+01 -1.5985980085e+01 8.0009720734e+00 3.4718748159e+00 9.9538003977e-01 -2.0453234941e+01 -2.5948484928e-02 4.8000000000e+04 1.4330138266e-01 6.3525694444e-01
|
||||
180 -7.9947878404e+00 6.5504899662e+01 -1.6192684847e+01 8.1978970070e+00 3.4909085752e+00 9.9538003977e-01 -2.0678973462e+01 -4.1376047287e-01 4.8000000000e+04 1.4284715056e-01 6.3339409722e-01
|
||||
181 -8.0088844319e+00 6.5508357957e+01 -1.5899031165e+01 7.8901467333e+00 3.4652373556e+00 9.9538003977e-01 -2.0359648561e+01 2.0109857896e-01 4.8000000000e+04 1.4280724525e-01 6.3316666667e-01
|
||||
182 -7.9973400325e+00 6.5353320774e+01 -1.6051272543e+01 8.0539325103e+00 3.4850198839e+00 9.9538003977e-01 -2.0531672466e+01 -7.9148529652e-02 4.8000000000e+04 1.4286106825e-01 6.3225694444e-01
|
||||
183 -7.9901715635e+00 6.5347652778e+01 -1.5977607994e+01 7.9874364306e+00 3.4877102867e+00 9.9538003977e-01 -2.0460698321e+01 -1.8297647845e-02 4.8000000000e+04 1.4335988462e-01 6.3296701389e-01
|
||||
184 -7.9738809012e+00 6.5154220915e+01 -1.5724299022e+01 7.7504181208e+00 3.4837986194e+00 9.9538003977e-01 -2.0203477681e+01 4.2528720808e-01 4.8000000000e+04 1.4359018207e-01 6.3450694444e-01
|
||||
185 -7.9780163137e+00 6.6029631187e+01 -1.5889378912e+01 7.9113625983e+00 3.4947454390e+00 9.9538003977e-01 -2.0379504391e+01 1.2755923479e-01 4.8000000000e+04 1.4331693947e-01 6.3331076389e-01
|
||||
186 -7.9895633687e+00 6.5263725657e+01 -1.5807422453e+01 7.8178590847e+00 3.4767042601e+00 9.9538003977e-01 -2.0279506753e+01 3.4626911679e-01 4.8000000000e+04 1.5301042795e-01 6.3502083333e-01
|
||||
187 -7.9829686029e+00 6.5339337795e+01 -1.5994262757e+01 8.0112941542e+00 3.4949408056e+00 9.9538003977e-01 -2.0484583602e+01 -5.6805889884e-02 4.8000000000e+04 1.5164248645e-01 6.3345312500e-01
|
||||
188 -8.0010497340e+00 6.5533278895e+01 -1.5998435881e+01 7.9973861467e+00 3.4752423948e+00 9.9538003977e-01 -2.0469058315e+01 -2.9565509779e-02 4.8000000000e+04 1.5172903240e-01 6.3414236111e-01
|
||||
189 -7.9954191238e+00 6.5453881376e+01 -1.5630810009e+01 7.6353908853e+00 3.4736132664e+00 9.9538003977e-01 -2.0099803315e+01 7.3363569186e-01 4.8000000000e+04 1.4900211990e-01 6.3627777778e-01
|
||||
190 -8.0064621514e+00 6.6283335753e+01 -1.6225289438e+01 8.2188272867e+00 3.5004028935e+00 9.9538003977e-01 -2.0721072371e+01 -4.8310226653e-01 4.8000000000e+04 1.5660989285e-01 6.3338020833e-01
|
||||
191 -7.9881890782e+00 6.5440777102e+01 -1.5913675482e+01 7.9254864036e+00 3.5031165329e+00 9.9538003977e-01 -2.0412172055e+01 1.2583886798e-01 4.8000000000e+04 1.5409226716e-01 6.3363194444e-01
|
||||
192 -8.0237432611e+00 7.7403730069e+01 -1.6214386123e+01 8.1906428618e+00 3.4768538859e+00 9.9538003977e-01 -2.0686620049e+01 -3.7366322628e-01 4.8000000000e+04 1.5273985267e-01 6.3357638889e-01
|
||||
193 -7.9843568235e+00 6.5221392053e+01 -1.6173459606e+01 8.1891027829e+00 3.4765725815e+00 9.9538003977e-01 -2.0645412228e+01 -3.6374643469e-01 4.8000000000e+04 1.4443208277e-01 6.3518229167e-01
|
||||
194 -7.9845125969e+00 6.6160403238e+01 -1.5739646841e+01 7.7551342438e+00 3.4761723442e+00 9.9538003977e-01 -2.0211199225e+01 4.4529538132e-01 4.8000000000e+04 1.4325718582e-01 6.3515625000e-01
|
||||
195 -7.9907759428e+00 6.5293172738e+01 -1.5900784304e+01 7.9100083608e+00 3.4857112464e+00 9.9538003977e-01 -2.0381875590e+01 1.5268272573e-01 4.8000000000e+04 1.4326266944e-01 6.3443576389e-01
|
||||
196 -8.0069704253e+00 6.5764933336e+01 -1.6226212268e+01 8.2192418429e+00 3.4858536547e+00 9.9538003977e-01 -2.0707445963e+01 -4.6581736886e-01 4.8000000000e+04 1.4321212471e-01 6.3294965278e-01
|
||||
197 -7.9797335252e+00 6.5292667956e+01 -1.5899069228e+01 7.9193357031e+00 3.4716708456e+00 9.9538003977e-01 -2.0366120114e+01 1.7175529961e-01 4.8000000000e+04 1.4377254248e-01 6.3539236111e-01
|
||||
198 -7.9676047904e+00 6.5546736057e+01 -1.6096931936e+01 8.1293271453e+00 3.5225646422e+00 9.9538003977e-01 -2.0614876618e+01 -3.0822667354e-01 4.8000000000e+04 1.4421556890e-01 6.3268055556e-01
|
||||
199 -7.9896674935e+00 6.5358652320e+01 -1.5663637442e+01 7.6739699490e+00 3.4839001218e+00 9.9538003977e-01 -2.0142917604e+01 6.3533562641e-01 4.8000000000e+04 1.5513433516e-01 6.3404340278e-01
|
||||
|
|
@ -23,7 +23,7 @@ PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|||
|
||||
-->
|
||||
<simulation>
|
||||
<project id="vmc_hf_noj_nodrift" series="0">
|
||||
<project id="vmc_long_noj" series="0">
|
||||
<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
|
||||
</project>
|
||||
<qmcsystem>
|
||||
|
|
@ -12032,16 +12032,15 @@ PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|||
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
|
||||
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
|
||||
<pairpot type="coulomb" name="ElecIon" source="ion0" target="e"/>
|
||||
<estimator type="flux" name="flux"/>
|
||||
<estimator type="flux" name="Flux"/>
|
||||
</hamiltonian>
|
||||
</qmcsystem>
|
||||
<qmc method="vmc" move="pbyp">
|
||||
<parameter name="walkers" > 1 </parameter>
|
||||
<parameter name="blocks" > 100 </parameter>
|
||||
<parameter name="steps" > 1000 </parameter>
|
||||
<parameter name="blocks" > 200 </parameter>
|
||||
<parameter name="steps" > 30000 </parameter>
|
||||
<parameter name="subSteps" > 3 </parameter>
|
||||
<parameter name="timestep" > 0.4 </parameter>
|
||||
<parameter name="warmupSteps" > 50 </parameter>
|
||||
<parameter name="use_drift" > no </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -23,7 +23,7 @@ PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|||
|
||||
-->
|
||||
<simulation>
|
||||
<project id="vmc_hf_noj" series="0">
|
||||
<project id="vmc_short_noj" series="0">
|
||||
<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
|
||||
</project>
|
||||
<qmcsystem>
|
||||
|
|
@ -12037,11 +12037,10 @@ PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|||
</qmcsystem>
|
||||
<qmc method="vmc" move="pbyp">
|
||||
<parameter name="walkers" > 1 </parameter>
|
||||
<parameter name="blocks" > 100 </parameter>
|
||||
<parameter name="steps" > 1000 </parameter>
|
||||
<parameter name="blocks" > 200 </parameter>
|
||||
<parameter name="steps" > 3000 </parameter>
|
||||
<parameter name="subSteps" > 3 </parameter>
|
||||
<parameter name="timestep" > 0.4 </parameter>
|
||||
<parameter name="warmupSteps" > 50 </parameter>
|
||||
<parameter name="samples" > 1600000 </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -2,42 +2,42 @@
|
|||
IF (NOT QMC_CUDA)
|
||||
IF (NOT QMC_COMPLEX)
|
||||
#
|
||||
# LiH molecular dimer gaussian tests, all electron
|
||||
# LiH molecular dimer gaussian tests, all electron using pyscf
|
||||
# Also check results for different number of mpi tasks and threads keeping total constant
|
||||
# Energy from Gamess: E=-7.9873236457148
|
||||
# Energy from Pyscf: E=-7.9873236457148
|
||||
#
|
||||
LIST(APPEND LIH_SCALARS "kinetic" "7.9914014383 0.03") # kinetic energy
|
||||
LIST(APPEND LIH_SCALARS "totenergy" "-7.9873236457 0.003") # total energy
|
||||
LIST(APPEND LIH_SCALARS "eeenergy" "3.4888166386 0.0024") # e-e energy
|
||||
LIST(APPEND LIH_SCALARS "samples" "1600000 0.0") # samples
|
||||
# LIST(APPEND LIH_SCALARS "flux" "0.0 0.1") # sampling check, should be zero
|
||||
# "kinetic" "7.991344 0.000065") # kinetic energy
|
||||
# "totenergy" "-7.9873125 0.0000086 ") # total energy
|
||||
# "eeenergy" "3.488827 0.000010") # e-e energy
|
||||
# "samples" "80117760000 0.0") # samples
|
||||
|
||||
LIST(APPEND LIH_SHORT "kinetic" "7.991344 0.007") # kinetic energy
|
||||
LIST(APPEND LIH_SHORT "totenergy" "-7.9873125 0.0006") # total energy
|
||||
LIST(APPEND LIH_SHORT "eeenergy" "3.488827 0.00085") # e-e energy
|
||||
LIST(APPEND LIH_SHORT "samples" "9600000 0.0") # samples
|
||||
QMC_RUN_AND_CHECK(short-LiH_dimer_ae_pyscf-vmc_hf_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_pyscf"
|
||||
vmc_hf_noj
|
||||
vmc_hf_noj.in.xml
|
||||
16 1
|
||||
${SOA_SUCCESS}
|
||||
0 LIH_SCALARS # VMC
|
||||
)
|
||||
|
||||
QMC_RUN_AND_CHECK(short-LiH_dimer_ae_pyscf-vmc_hf_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_pyscf"
|
||||
vmc_hf_noj
|
||||
vmc_hf_noj.in.xml
|
||||
4 4
|
||||
${SOA_SUCCESS}
|
||||
0 LIH_SCALARS # VMC
|
||||
)
|
||||
|
||||
QMC_RUN_AND_CHECK(short-LiH_dimer_ae_pyscf-vmc_hf_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_pyscf"
|
||||
vmc_hf_noj
|
||||
vmc_hf_noj.in.xml
|
||||
vmc_short_noj
|
||||
vmc_short_noj.in.xml
|
||||
1 16
|
||||
${SOA_SUCCESS}
|
||||
0 LIH_SCALARS # VMC
|
||||
TRUE
|
||||
0 LIH_SHORT # VMC
|
||||
)
|
||||
|
||||
LIST(APPEND LIH_LONG "kinetic" "7.991344 0.0022") # kinetic energy
|
||||
LIST(APPEND LIH_LONG "totenergy" "-7.9873125 0.00024") # total energy
|
||||
LIST(APPEND LIH_LONG "eeenergy" "3.488827 0.00029") # e-e energy
|
||||
LIST(APPEND LIH_LONG "samples" "96000000 0.0") # samples
|
||||
QMC_RUN_AND_CHECK(long-LiH_dimer_ae_pyscf-vmc_hf_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_pyscf"
|
||||
vmc_long_noj
|
||||
vmc_long_noj.in.xml
|
||||
1 16
|
||||
TRUE
|
||||
0 LIH_LONG # VMC
|
||||
)
|
||||
|
||||
|
||||
ELSE()
|
||||
MESSAGE("Skipping LiH_dimer_ae tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
|
||||
ENDIF()
|
||||
|
|
|
|||
|
|
@ -491,4 +491,4 @@ Extra cycle E= -7.9873236457148 delta_E= -3.1e-12 |g|= 5.04e-07 |ddm|= 4.16e
|
|||
CPU time for SCF 23.44 sec, wall time 7.64 sec
|
||||
converged SCF energy = -7.9873236457148
|
||||
Wavefunction successfuly saved to QMCPACK HDF5 Format
|
||||
Use: "convert4qmc -Pyscf LiH.h5" to generate QMCPACK input files
|
||||
Use: "convert4qmc -pyscf LiH.h5" to generate QMCPACK input files
|
||||
|
|
|
|||
|
|
@ -0,0 +1,20 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<project id="qmc-ref" series="0"/>
|
||||
<include href="../LiH.structure.xml"/>
|
||||
<include href="../LiH.wfnoj.xml"/>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
||||
<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
|
||||
<pairpot name="IonElec" type="coulomb" source="ion0" target="e"/>
|
||||
</hamiltonian>
|
||||
<qmc method="vmc" move="pbyp">
|
||||
<parameter name="walkers" > 1 </parameter>
|
||||
<parameter name="blocks" > 200 </parameter>
|
||||
<parameter name="steps" > 30000 </parameter>
|
||||
<parameter name="subSteps" > 3 </parameter>
|
||||
<parameter name="timestep" > 0.1 </parameter>
|
||||
<parameter name="warmupSteps" > 50 </parameter>
|
||||
<parameter name="samples" > 160000 </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -0,0 +1,300 @@
|
|||
Input file(s): qmc-ref.in.xml
|
||||
|
||||
=====================================================
|
||||
QMCPACK 3.4.0
|
||||
|
||||
(c) Copyright 2003- QMCPACK developers
|
||||
|
||||
Please cite:
|
||||
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
|
||||
https://doi.org/10.1088/1361-648X/aab9c3
|
||||
|
||||
Git branch: HEAD
|
||||
Last git commit: ea23ca60d73178e72bd4639677282e070a3be112
|
||||
Last git commit date: Tue Jun 26 14:08:17 2018 -0500
|
||||
Last git commit subject: New Converged Pyscf references for FeCO6
|
||||
=====================================================
|
||||
Global options
|
||||
|
||||
MPI Nodes = 256
|
||||
MPI Nodes per group = 256
|
||||
MPI Group ID = 0
|
||||
OMP_NUM_THREADS = 64
|
||||
|
||||
Precision used in this calculation, see definitions in the manual:
|
||||
Base precision = double
|
||||
Full precision = double
|
||||
|
||||
Input XML = qmc-ref.in.xml
|
||||
|
||||
Project = qmc-ref
|
||||
date = 2018-07-05 14:56:01 UTC
|
||||
host = Q02-I6-J01.vesta.itd
|
||||
|
||||
Random Number
|
||||
-------------
|
||||
Offset for the random number seeds based on time: 385
|
||||
|
||||
Range of prime numbers to use as seeds over processors and threads = 2671-185299
|
||||
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: ion0
|
||||
All the species have the same mass 1
|
||||
Particle set size: 2
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: e
|
||||
All the species have the same mass 1
|
||||
Particle set size: 4
|
||||
|
||||
Wavefunction setup:
|
||||
-------------------
|
||||
Name: psi0
|
||||
LCAO: SoaAtomicBasisSet<MultiQuintic,1>
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
|
||||
Distance table for dissimilar particles (A-B):
|
||||
source: ion0 target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
Reading BasisSet from HDF5 file:../LiH-pyscf.h5
|
||||
<input node="atomicBasisSet" name="gaussian" Morder="pyscf" angular="spherical" elementType="Li" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for Li
|
||||
Spherical Harmonics contain (-1)^m factor
|
||||
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 0 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 1 0 0
|
||||
R(n,l,m,s) 10 1 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 2 0 0
|
||||
R(n,l,m,s) 13 2 0 0
|
||||
R(n,l,m,s) 14 2 0 0
|
||||
R(n,l,m,s) 15 3 0 0
|
||||
R(n,l,m,s) 16 3 0 0
|
||||
R(n,l,m,s) 17 3 0 0
|
||||
R(n,l,m,s) 18 4 0 0
|
||||
R(n,l,m,s) 19 4 0 0
|
||||
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Adding 9 spherical orbitals
|
||||
Adding 9 spherical orbitals
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 20
|
||||
Basis size = 80
|
||||
|
||||
<input node="atomicBasisSet" name="gaussian" Morder="pyscf" angular="spherical" elementType="H" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for H
|
||||
Spherical Harmonics contain (-1)^m factor
|
||||
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 2 0 0
|
||||
R(n,l,m,s) 10 2 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 3 0 0
|
||||
R(n,l,m,s) 13 3 0 0
|
||||
R(n,l,m,s) 14 4 0 0
|
||||
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Adding 9 spherical orbitals
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 15
|
||||
Basis size = 55
|
||||
|
||||
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Creating a determinant updet group=0 sposet=updet
|
||||
Reusing a SPO set updet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
Creating a determinant downdet group=1 sposet=downdet
|
||||
Reusing a SPO set downdet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
FermionWF = SlaterDet
|
||||
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: ion0
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named IonIon
|
||||
QMCHamiltonian::addOperator IonElec to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named IonElec
|
||||
|
||||
QMCHamiltonian::add2WalkerProperty added
|
||||
4 to P::PropertyList
|
||||
0 to P::Collectables
|
||||
starting Index of the observables in P::PropertyList = 9
|
||||
ParticleSetPool::randomize
|
||||
<init source="ion0" target="e">
|
||||
</init>
|
||||
Initialization Execution time = 1.378 secs
|
||||
=========================================================
|
||||
Summary of QMC systems
|
||||
=========================================================
|
||||
ParticleSetPool has:
|
||||
|
||||
ParticleSet e : 0 2 4
|
||||
|
||||
4
|
||||
|
||||
u -4.3693631240e-01 2.6787716892e-01 1.0912041607e+00
|
||||
u -8.8219630747e-03 1.2021171689e+00 9.0744278978e-02
|
||||
d -5.3707144971e-01 9.8416737519e-01 4.4313302129e-01
|
||||
d -2.3417713910e-01 9.7558952904e-01 2.3455048149e+00
|
||||
|
||||
ParticleSet ion0 : 0 1 2
|
||||
|
||||
2
|
||||
|
||||
Li 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
|
||||
H 0.0000000000e+00 0.0000000000e+00 3.0139239778e+00
|
||||
|
||||
Hamiltonian h0
|
||||
Kinetic Kinetic energy
|
||||
ElecElec CoulombAA source/target e
|
||||
|
||||
IonIon CoulombAA source/target ion0
|
||||
|
||||
IonElec CoulombAB source=ion0
|
||||
|
||||
|
||||
=========================================================
|
||||
Start VMCSingleOMP
|
||||
File Root qmc-ref.s000 append = no
|
||||
=========================================================
|
||||
Adding 64 walkers to 0 existing sets
|
||||
Total number of walkers: 1.6384000000e+04
|
||||
Total weight: 1.6384000000e+04
|
||||
Resetting Properties of the walkers 1 x 13
|
||||
|
||||
<vmc function="put">
|
||||
qmc_counter=0 my_counter=0
|
||||
time step = 1.0000000000e-01
|
||||
blocks = 200
|
||||
steps = 30000
|
||||
substeps = 3
|
||||
current = 0
|
||||
target samples = 1.6000000000e+05
|
||||
walkers/mpi = 64
|
||||
|
||||
stepsbetweensamples = -2931
|
||||
<parameter name="blocks" condition="int">200</parameter>
|
||||
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
||||
<parameter name="check_properties" condition="int">100</parameter>
|
||||
<parameter name="checkproperties" condition="int">100</parameter>
|
||||
<parameter name="current" condition="int">0</parameter>
|
||||
<parameter name="dmcwalkersperthread" condition="real">1.0000000000e+01</parameter>
|
||||
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
||||
<parameter name="record_configs" condition="int">0</parameter>
|
||||
<parameter name="record_walkers" condition="int">-2931</parameter>
|
||||
<parameter name="recordconfigs" condition="int">0</parameter>
|
||||
<parameter name="recordwalkers" condition="int">-2931</parameter>
|
||||
<parameter name="rewind" condition="int">0</parameter>
|
||||
<parameter name="samples" condition="real">1.6000000000e+05</parameter>
|
||||
<parameter name="samplesperthread" condition="real">1.0000000000e+01</parameter>
|
||||
<parameter name="steps" condition="int">30000</parameter>
|
||||
<parameter name="stepsbetweensamples" condition="int">-2931</parameter>
|
||||
<parameter name="store_configs" condition="int">0</parameter>
|
||||
<parameter name="storeconfigs" condition="int">0</parameter>
|
||||
<parameter name="sub_steps" condition="int">3</parameter>
|
||||
<parameter name="substeps" condition="int">3</parameter>
|
||||
<parameter name="tau" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="time_step" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="timestep" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="use_drift" condition="string">yes</parameter>
|
||||
<parameter name="usedrift" condition="string">yes</parameter>
|
||||
<parameter name="walkers" condition="int">64</parameter>
|
||||
<parameter name="warmup_steps" condition="int">50</parameter>
|
||||
<parameter name="warmupsteps" condition="int">50</parameter>
|
||||
DumpConfig==false Nothing (configurations, state) will be saved.
|
||||
</vmc>
|
||||
Adding a default LocalEnergyEstimator for the MainEstimator
|
||||
CloneManager::makeClones makes 64 clones for W/Psi/H.
|
||||
Cloning methods for both Psi and H are used
|
||||
===== Memory Usage before cloning =====
|
||||
Allocated heap: 19.10 MB, avail. heap: 16236.88 MB
|
||||
Allocated stack: 0.02 MB, avail. stack: 16236.88 MB
|
||||
==================================================
|
||||
===== Memory Usage after cloning =====
|
||||
Allocated heap: 1032.00 MB, avail. heap: 15223.98 MB
|
||||
Allocated stack: 0.02 MB, avail. stack: 15223.98 MB
|
||||
==================================================
|
||||
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
|
||||
|
||||
Using Particle by Particle moves
|
||||
Walker moves with drift
|
||||
Total Sample Size =163840
|
||||
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
|
||||
===== Memory Usage after the buffer registration =====
|
||||
Allocated heap: 1032.00 MB, avail. heap: 15223.98 MB
|
||||
Allocated stack: 0.02 MB, avail. stack: 15223.98 MB
|
||||
==================================================
|
||||
Anonymous Buffer size per walker : 768 Bytes.
|
||||
MEMORY increase 0 MB VMCSingleOMP::resetRun
|
||||
|
|
@ -0,0 +1,164 @@
|
|||
# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon IonElec BlockWeight BlockCPU AcceptRatio
|
||||
0 -7.9872303488e+00 6.6050230294e+01 -1.5979766471e+01 7.9925361225e+00 3.4890374963e+00 9.9538011645e-01 -2.0464184084e+01 4.9152000000e+08 4.3536170143e+01 8.6409386851e-01
|
||||
1 -7.9872869027e+00 6.6609987553e+01 -1.5978821353e+01 7.9915344507e+00 3.4887433424e+00 9.9538011645e-01 -2.0462944812e+01 4.9152000000e+08 4.3531415481e+01 8.6409404178e-01
|
||||
2 -7.9874213834e+00 6.7383069543e+01 -1.5978855166e+01 7.9914337829e+00 3.4885486445e+00 9.9538011645e-01 -2.0462783927e+01 4.9152000000e+08 4.3531567921e+01 8.6409938846e-01
|
||||
3 -7.9873242777e+00 6.6717132661e+01 -1.5978137067e+01 7.9908127897e+00 3.4887950194e+00 9.9538011645e-01 -2.0462312203e+01 4.9152000000e+08 4.3531463963e+01 8.6409776900e-01
|
||||
4 -7.9872659898e+00 6.6348290703e+01 -1.5977092913e+01 7.9898269229e+00 3.4886829874e+00 9.9538011645e-01 -2.0461156017e+01 4.9152000000e+08 4.3531537342e+01 8.6410312975e-01
|
||||
5 -7.9872095905e+00 6.6162474245e+01 -1.5979525185e+01 7.9923155949e+00 3.4889290233e+00 9.9538011645e-01 -2.0463834325e+01 4.9152000000e+08 4.3531718908e+01 8.6409479811e-01
|
||||
6 -7.9874359080e+00 6.6175486867e+01 -1.5980269815e+01 7.9928339067e+00 3.4890662352e+00 9.9538011645e-01 -2.0464716166e+01 4.9152000000e+08 4.3531384809e+01 8.6408558027e-01
|
||||
7 -7.9873858752e+00 6.6597629744e+01 -1.5978260325e+01 7.9908744495e+00 3.4886907199e+00 9.9538011645e-01 -2.0462331161e+01 4.9152000000e+08 4.3531547038e+01 8.6409784105e-01
|
||||
8 -7.9873012192e+00 6.6345347192e+01 -1.5977868203e+01 7.9905669839e+00 3.4886201718e+00 9.9538011645e-01 -2.0461868491e+01 4.9152000000e+08 4.3531813664e+01 8.6409884745e-01
|
||||
9 -7.9873377331e+00 6.6070324701e+01 -1.5979254663e+01 7.9919169300e+00 3.4886911431e+00 9.9538011645e-01 -2.0463325923e+01 4.9152000000e+08 4.3531523228e+01 8.6409456635e-01
|
||||
10 -7.9871940348e+00 6.6026867395e+01 -1.5978323796e+01 7.9911297612e+00 3.4889165136e+00 9.9538011645e-01 -2.0462620426e+01 4.9152000000e+08 4.3531693830e+01 8.6409513601e-01
|
||||
11 -7.9873749184e+00 6.6468552561e+01 -1.5979043512e+01 7.9916685941e+00 3.4887271713e+00 9.9538011645e-01 -2.0463150800e+01 4.9152000000e+08 4.3531328093e+01 8.6408174828e-01
|
||||
12 -7.9873138785e+00 6.6188349226e+01 -1.5978513183e+01 7.9911993047e+00 3.4887541893e+00 9.9538011645e-01 -2.0462647489e+01 4.9152000000e+08 4.3531533582e+01 8.6410330336e-01
|
||||
13 -7.9873380516e+00 6.6350568611e+01 -1.5978082513e+01 7.9907444612e+00 3.4887422007e+00 9.9538011645e-01 -2.0462204830e+01 4.9152000000e+08 4.3531579068e+01 8.6409606900e-01
|
||||
14 -7.9874054566e+00 6.6443444118e+01 -1.5977681433e+01 7.9902759762e+00 3.4888139881e+00 9.9538011645e-01 -2.0461875537e+01 4.9152000000e+08 4.3531791858e+01 8.6409439731e-01
|
||||
15 -7.9872876647e+00 6.6419373088e+01 -1.5979925906e+01 7.9926382409e+00 3.4888442958e+00 9.9538011645e-01 -2.0464150318e+01 4.9152000000e+08 4.3531609386e+01 8.6408953417e-01
|
||||
16 -7.9871440630e+00 6.6235980938e+01 -1.5978657244e+01 7.9915131813e+00 3.4887947580e+00 9.9538011645e-01 -2.0462832119e+01 4.9152000000e+08 4.3531484793e+01 8.6409953512e-01
|
||||
17 -7.9872014565e+00 6.6134929422e+01 -1.5979195328e+01 7.9919938718e+00 3.4888559765e+00 9.9538011645e-01 -2.0463431421e+01 4.9152000000e+08 4.3531768753e+01 8.6409474284e-01
|
||||
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|
||||
96 -7.9873684985e+00 6.6288708581e+01 -1.5978799999e+01 7.9914315003e+00 3.4887341499e+00 9.9538011645e-01 -2.0462914265e+01 4.9152000000e+08 4.3531413222e+01 8.6409425168e-01
|
||||
97 -7.9874347803e+00 6.7454831231e+01 -1.5977438847e+01 7.9900040663e+00 3.4888440622e+00 9.9538011645e-01 -2.0461663025e+01 4.9152000000e+08 4.3531434926e+01 8.6409911414e-01
|
||||
98 -7.9872804381e+00 6.6185328742e+01 -1.5979543856e+01 7.9922634182e+00 3.4888051002e+00 9.9538011645e-01 -2.0463729073e+01 4.9152000000e+08 4.3531572442e+01 8.6409003991e-01
|
||||
99 -7.9872575336e+00 6.6327635033e+01 -1.5976858836e+01 7.9896013022e+00 3.4888830215e+00 9.9538011645e-01 -2.0461121974e+01 4.9152000000e+08 4.3531604796e+01 8.6410255788e-01
|
||||
100 -7.9872621328e+00 6.6402441529e+01 -1.5978384336e+01 7.9911222029e+00 3.4889755269e+00 9.9538011645e-01 -2.0462739979e+01 4.9152000000e+08 4.3531701908e+01 8.6408754391e-01
|
||||
101 -7.9873900535e+00 6.6309112888e+01 -1.5979498437e+01 7.9921083831e+00 3.4886073756e+00 9.9538011645e-01 -2.0463485929e+01 4.9152000000e+08 4.3531713743e+01 8.6409260322e-01
|
||||
102 -7.9871421805e+00 6.6166427244e+01 -1.5979372373e+01 7.9922301924e+00 3.4888804930e+00 9.9538011645e-01 -2.0463632982e+01 4.9152000000e+08 4.3531591308e+01 8.6409077928e-01
|
||||
103 -7.9873648404e+00 6.6623687826e+01 -1.5979274525e+01 7.9919096846e+00 3.4888988979e+00 9.9538011645e-01 -2.0463553539e+01 4.9152000000e+08 4.3531435211e+01 8.6409471910e-01
|
||||
104 -7.9871278042e+00 6.6259695336e+01 -1.5978175331e+01 7.9910475267e+00 3.4888179734e+00 9.9538011645e-01 -2.0462373421e+01 4.9152000000e+08 4.3531558500e+01 8.6409686534e-01
|
||||
105 -7.9872000299e+00 6.6207346667e+01 -1.5978750890e+01 7.9915508597e+00 3.4889624903e+00 9.9538011645e-01 -2.0463093496e+01 4.9152000000e+08 4.3531553141e+01 8.6408575270e-01
|
||||
106 -7.9871405505e+00 6.6005542413e+01 -1.5979118098e+01 7.9919775478e+00 3.4888960053e+00 9.9538011645e-01 -2.0463394220e+01 4.9152000000e+08 4.3531584891e+01 8.6410789473e-01
|
||||
107 -7.9875099922e+00 6.6318459415e+01 -1.5979828132e+01 7.9923181397e+00 3.4887766524e+00 9.9538011645e-01 -2.0463984901e+01 4.9152000000e+08 4.3531298568e+01 8.6408544413e-01
|
||||
108 -7.9872160366e+00 6.6801118064e+01 -1.5978283235e+01 7.9910671982e+00 3.4891107877e+00 9.9538011645e-01 -2.0462774139e+01 4.9152000000e+08 4.3531609568e+01 8.6409253167e-01
|
||||
109 -7.9873055112e+00 6.6571198798e+01 -1.5979533947e+01 7.9922284359e+00 3.4888911491e+00 9.9538011645e-01 -2.0463805213e+01 4.9152000000e+08 4.3531466091e+01 8.6409322900e-01
|
||||
110 -7.9872236881e+00 6.6398121129e+01 -1.5977239830e+01 7.9900161421e+00 3.4889024675e+00 9.9538011645e-01 -2.0461522414e+01 4.9152000000e+08 4.3531686777e+01 8.6410699022e-01
|
||||
111 -7.9874248053e+00 6.6185099593e+01 -1.5980827398e+01 7.9934025926e+00 3.4888202980e+00 9.9538011645e-01 -2.0465027812e+01 4.9152000000e+08 4.3531312577e+01 8.6407877384e-01
|
||||
112 -7.9871814926e+00 6.6131668803e+01 -1.5978462995e+01 7.9912815025e+00 3.4890204636e+00 9.9538011645e-01 -2.0462863575e+01 4.9152000000e+08 4.3531593604e+01 8.6409447818e-01
|
||||
113 -7.9871907503e+00 6.6086795935e+01 -1.5978668736e+01 7.9914779861e+00 3.4887719317e+00 9.9538011645e-01 -2.0462820785e+01 4.9152000000e+08 4.3531273353e+01 8.6409465841e-01
|
||||
114 -7.9873390401e+00 6.6373057895e+01 -1.5980718839e+01 7.9933797989e+00 3.4889356795e+00 9.9538011645e-01 -2.0465034635e+01 4.9152000000e+08 4.3531789281e+01 8.6408690406e-01
|
||||
115 -7.9872947721e+00 6.7036588166e+01 -1.5979882808e+01 7.9925880364e+00 3.4889515047e+00 9.9538011645e-01 -2.0464214430e+01 4.9152000000e+08 4.3531472048e+01 8.6409000838e-01
|
||||
116 -7.9872460083e+00 6.6368514397e+01 -1.5977903893e+01 7.9906578846e+00 3.4887011999e+00 9.9538011645e-01 -2.0461985209e+01 4.9152000000e+08 4.3531891801e+01 8.6410522257e-01
|
||||
117 -7.9872797864e+00 6.6437496119e+01 -1.5978480662e+01 7.9912008757e+00 3.4889267146e+00 9.9538011645e-01 -2.0462787493e+01 4.9152000000e+08 4.3531548500e+01 8.6410234239e-01
|
||||
118 -7.9873995952e+00 6.6685175800e+01 -1.5978746762e+01 7.9913471672e+00 3.4888531305e+00 9.9538011645e-01 -2.0462980009e+01 4.9152000000e+08 4.3531652937e+01 8.6410390167e-01
|
||||
119 -7.9872652551e+00 6.6645342262e+01 -1.5978983063e+01 7.9917178083e+00 3.4891941163e+00 9.9538011645e-01 -2.0463557296e+01 4.9152000000e+08 4.3531455263e+01 8.6409398821e-01
|
||||
120 -7.9872593629e+00 6.6518244925e+01 -1.5979309250e+01 7.9920498869e+00 3.4887914483e+00 9.9538011645e-01 -2.0463480815e+01 4.9152000000e+08 4.3531418872e+01 8.6408904809e-01
|
||||
121 -7.9873687329e+00 6.6653200003e+01 -1.5978472091e+01 7.9911033585e+00 3.4886688888e+00 9.9538011645e-01 -2.0462521097e+01 4.9152000000e+08 4.3531426152e+01 8.6409537082e-01
|
||||
122 -7.9873656783e+00 6.5961797649e+01 -1.5978874465e+01 7.9915087869e+00 3.4886452187e+00 9.9538011645e-01 -2.0462899800e+01 4.9152000000e+08 4.3531702344e+01 8.6409560055e-01
|
||||
123 -7.9872796964e+00 6.6157558102e+01 -1.5978198781e+01 7.9909190846e+00 3.4888052799e+00 9.9538011645e-01 -2.0462384177e+01 4.9152000000e+08 4.3531322695e+01 8.6409451565e-01
|
||||
124 -7.9871878054e+00 6.6253100635e+01 -1.5978129820e+01 7.9909420148e+00 3.4889251211e+00 9.9538011645e-01 -2.0462435058e+01 4.9152000000e+08 4.3531538867e+01 8.6409822218e-01
|
||||
125 -7.9873124040e+00 6.6135262207e+01 -1.5978774377e+01 7.9914619727e+00 3.4887097434e+00 9.9538011645e-01 -2.0462864237e+01 4.9152000000e+08 4.3531429537e+01 8.6409872640e-01
|
||||
126 -7.9872907619e+00 6.7605996683e+01 -1.5979418218e+01 7.9921274560e+00 3.4888073988e+00 9.9538011645e-01 -2.0463605733e+01 4.9152000000e+08 4.3531827359e+01 8.6409872064e-01
|
||||
127 -7.9873872130e+00 6.6346820308e+01 -1.5978670346e+01 7.9912831332e+00 3.4888050063e+00 9.9538011645e-01 -2.0462855469e+01 4.9152000000e+08 4.3531390362e+01 8.6409844835e-01
|
||||
128 -7.9873938484e+00 6.6376583934e+01 -1.5978008086e+01 7.9906142380e+00 3.4885567812e+00 9.9538011645e-01 -2.0461944984e+01 4.9152000000e+08 4.3531327520e+01 8.6409539914e-01
|
||||
129 -7.9872810463e+00 6.6460254495e+01 -1.5979055155e+01 7.9917741090e+00 3.4888881812e+00 9.9538011645e-01 -2.0463323453e+01 4.9152000000e+08 4.3531342942e+01 8.6410273014e-01
|
||||
130 -7.9873488204e+00 6.6507914510e+01 -1.5979412810e+01 7.9920639891e+00 3.4889365282e+00 9.9538011645e-01 -2.0463729454e+01 4.9152000000e+08 4.3531521665e+01 8.6408628862e-01
|
||||
131 -7.9873683402e+00 6.6287338472e+01 -1.5978067541e+01 7.9906992008e+00 3.4886222115e+00 9.9538011645e-01 -2.0462069869e+01 4.9152000000e+08 4.3531347576e+01 8.6409996863e-01
|
||||
132 -7.9872952682e+00 6.6190451020e+01 -1.5977337327e+01 7.9900420593e+00 3.4886990225e+00 9.9538011645e-01 -2.0461416466e+01 4.9152000000e+08 4.3531606213e+01 8.6410167372e-01
|
||||
133 -7.9872223929e+00 6.6415748956e+01 -1.5977396239e+01 7.9901738456e+00 3.4887153961e+00 9.9538011645e-01 -2.0461491751e+01 4.9152000000e+08 4.3531547826e+01 8.6410074327e-01
|
||||
134 -7.9872976445e+00 6.6405368066e+01 -1.5980278784e+01 7.9929811399e+00 3.4889637061e+00 9.9538011645e-01 -2.0464622607e+01 4.9152000000e+08 4.3531614231e+01 8.6407880486e-01
|
||||
135 -7.9874154491e+00 6.6292095902e+01 -1.5978994397e+01 7.9915789476e+00 3.4889041708e+00 9.9538011645e-01 -2.0463278684e+01 4.9152000000e+08 4.3531530308e+01 8.6409059262e-01
|
||||
136 -7.9876206625e+00 7.0039237341e+01 -1.5979470982e+01 7.9918503193e+00 3.4887101792e+00 9.9538011645e-01 -2.0463561277e+01 4.9152000000e+08 4.3531696020e+01 8.6408765683e-01
|
||||
137 -7.9871705250e+00 6.6518802861e+01 -1.5980256013e+01 7.9930854883e+00 3.4890747855e+00 9.9538011645e-01 -2.0464710915e+01 4.9152000000e+08 4.3531597904e+01 8.6408435516e-01
|
||||
138 -7.9873023960e+00 6.5900005470e+01 -1.5977822154e+01 7.9905197581e+00 3.4888546172e+00 9.9538011645e-01 -2.0462056888e+01 4.9152000000e+08 4.3531797715e+01 8.6409476997e-01
|
||||
139 -7.9874262464e+00 6.6140960435e+01 -1.5978400678e+01 7.9909744318e+00 3.4888695739e+00 9.9538011645e-01 -2.0462650369e+01 4.9152000000e+08 4.3531552477e+01 8.6408646715e-01
|
||||
140 -7.9873627771e+00 6.7863247699e+01 -1.5978730581e+01 7.9913678038e+00 3.4887439879e+00 9.9538011645e-01 -2.0462854685e+01 4.9152000000e+08 4.3531148409e+01 8.6410148231e-01
|
||||
141 -7.9872468934e+00 6.6206520772e+01 -1.5977794880e+01 7.9905479865e+00 3.4891017578e+00 9.9538011645e-01 -2.0462276754e+01 4.9152000000e+08 4.3531353042e+01 8.6408907301e-01
|
||||
142 -7.9874195742e+00 6.7450007090e+01 -1.5978080157e+01 7.9906605825e+00 3.4886272154e+00 9.9538011645e-01 -2.0462087489e+01 4.9152000000e+08 4.3531806105e+01 8.6410786777e-01
|
||||
143 -7.9872664543e+00 6.6798688549e+01 -1.5978648404e+01 7.9913819493e+00 3.4889884698e+00 9.9538011645e-01 -2.0463016990e+01 4.9152000000e+08 4.3531440474e+01 8.6409106055e-01
|
||||
144 -7.9871712317e+00 6.6103843213e+01 -1.5978342612e+01 7.9911713808e+00 3.4886915172e+00 9.9538011645e-01 -2.0462414246e+01 4.9152000000e+08 4.3531683632e+01 8.6409523400e-01
|
||||
145 -7.9873910501e+00 6.6164134682e+01 -1.5976929538e+01 7.9895384884e+00 3.4886153939e+00 9.9538011645e-01 -2.0460925049e+01 4.9152000000e+08 4.3531410515e+01 8.6410566830e-01
|
||||
146 -7.9874091625e+00 6.6133584193e+01 -1.5980101793e+01 7.9926926303e+00 3.4888468246e+00 9.9538011645e-01 -2.0464328734e+01 4.9152000000e+08 4.3531431742e+01 8.6410004476e-01
|
||||
147 -7.9871287846e+00 6.5967194966e+01 -1.5979623297e+01 7.9924945128e+00 3.4889061204e+00 9.9538011645e-01 -2.0463909534e+01 4.9152000000e+08 4.3531625659e+01 8.6408931630e-01
|
||||
148 -7.9873935387e+00 6.6451367989e+01 -1.5977356602e+01 7.9899630635e+00 3.4888278431e+00 9.9538011645e-01 -2.0461564562e+01 4.9152000000e+08 4.3531646700e+01 8.6409525655e-01
|
||||
149 -7.9879299165e+00 7.3212805642e+01 -1.5980349852e+01 7.9924199354e+00 3.4888450095e+00 9.9538011645e-01 -2.0464574978e+01 4.9152000000e+08 4.3531435494e+01 8.6409415656e-01
|
||||
150 -7.9872547484e+00 6.6051725343e+01 -1.5977764207e+01 7.9905094591e+00 3.4887206278e+00 9.9538011645e-01 -2.0461864952e+01 4.9152000000e+08 4.3531728516e+01 8.6409714254e-01
|
||||
151 -7.9872344898e+00 6.6099424707e+01 -1.5978934040e+01 7.9916995505e+00 3.4889693679e+00 9.9538011645e-01 -2.0463283525e+01 4.9152000000e+08 4.3531379477e+01 8.6408762512e-01
|
||||
152 -7.9873671927e+00 6.6533686331e+01 -1.5979018045e+01 7.9916508527e+00 3.4888810561e+00 9.9538011645e-01 -2.0463279218e+01 4.9152000000e+08 4.3531246762e+01 8.6409242079e-01
|
||||
153 -7.9874019012e+00 6.6487750120e+01 -1.5977414561e+01 7.9900126593e+00 3.4885835539e+00 9.9538011645e-01 -2.0461378231e+01 4.9152000000e+08 4.3531735893e+01 8.6410356157e-01
|
||||
154 -7.9872558640e+00 6.6223021592e+01 -1.5979128744e+01 7.9918728801e+00 3.4888618239e+00 9.9538011645e-01 -2.0463370685e+01 4.9152000000e+08 4.3531292814e+01 8.6409150645e-01
|
||||
155 -7.9871602032e+00 6.5923665606e+01 -1.5978260031e+01 7.9910998277e+00 3.4887818081e+00 9.9538011645e-01 -2.0462421955e+01 4.9152000000e+08 4.3531494391e+01 8.6410089417e-01
|
||||
156 -7.9872544872e+00 6.6229459195e+01 -1.5979498098e+01 7.9922436113e+00 3.4889383620e+00 9.9538011645e-01 -2.0463816577e+01 4.9152000000e+08 4.3531656101e+01 8.6408965929e-01
|
||||
157 -7.9873131443e+00 6.6438570403e+01 -1.5977499651e+01 7.9901865065e+00 3.4890066953e+00 9.9538011645e-01 -2.0461886463e+01 4.9152000000e+08 4.3531442296e+01 8.6408970184e-01
|
||||
158 -7.9871862774e+00 6.6310236202e+01 -1.5978310764e+01 7.9911244862e+00 3.4889113535e+00 9.9538011645e-01 -2.0462602234e+01 4.9152000000e+08 4.3531716179e+01 8.6408879123e-01
|
||||
159 -7.9873504267e+00 6.6135951740e+01 -1.5978971689e+01 7.9916212620e+00 3.4888232826e+00 9.9538011645e-01 -2.0463175088e+01 4.9152000000e+08 4.3531582183e+01 8.6409819607e-01
|
||||
160 -7.9874857089e+00 6.6829312565e+01 -1.5977919899e+01 7.9904341904e+00 3.4887038896e+00 9.9538011645e-01 -2.0462003905e+01 4.9152000000e+08 4.3531637045e+01 8.6410052287e-01
|
||||
161 -7.9874360874e+00 6.6423152544e+01 -1.5977793759e+01 7.9903576719e+00 3.4886419931e+00 9.9538011645e-01 -2.0461815869e+01 4.9152000000e+08 4.3531561373e+01 8.6409777747e-01
|
||||
162 -7.9872639739e+00 6.6563742034e+01 -1.5978336969e+01 7.9910729949e+00 3.4889015080e+00 9.9538011645e-01 -2.0462618593e+01 4.9152000000e+08 4.3531726219e+01 8.6409694604e-01
|
||||
|
|
@ -0,0 +1,313 @@
|
|||
Input file(s): vmc_long_noj.in.xml
|
||||
|
||||
=====================================================
|
||||
QMCPACK 3.4.0
|
||||
|
||||
(c) Copyright 2003- QMCPACK developers
|
||||
|
||||
Please cite:
|
||||
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
|
||||
https://doi.org/10.1088/1361-648X/aab9c3
|
||||
|
||||
Git branch: HEAD
|
||||
Last git commit: ea23ca60d73178e72bd4639677282e070a3be112-dirty
|
||||
Last git commit date: Tue Jun 26 14:08:17 2018 -0500
|
||||
Last git commit subject: New Converged Pyscf references for FeCO6
|
||||
=====================================================
|
||||
Global options
|
||||
|
||||
MPI Nodes = 1
|
||||
MPI Nodes per group = 1
|
||||
MPI Group ID = 0
|
||||
OMP_NUM_THREADS = 16
|
||||
|
||||
Precision used in this calculation, see definitions in the manual:
|
||||
Base precision = double
|
||||
Full precision = double
|
||||
|
||||
Input XML = vmc_long_noj.in.xml
|
||||
|
||||
Project = vmc_long_noj
|
||||
date = 2018-07-05 09:49:09 CDT
|
||||
host = beboplogin2
|
||||
|
||||
Random Number
|
||||
-------------
|
||||
Offset for the random number seeds based on time: 997
|
||||
|
||||
Range of prime numbers to use as seeds over processors and threads = 7907-8081
|
||||
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: ion0
|
||||
All the species have the same mass 1
|
||||
Particle set size: 2
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: e
|
||||
All the species have the same mass 1
|
||||
Particle set size: 4
|
||||
|
||||
Wavefunction setup:
|
||||
-------------------
|
||||
Name: psi0
|
||||
LCAO: SoaAtomicBasisSet<MultiQuintic,1>
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
|
||||
Distance table for dissimilar particles (A-B):
|
||||
source: ion0 target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
Reading BasisSet from HDF5 file:../LiH-pyscf.h5
|
||||
<input node="atomicBasisSet" name="gaussian" Morder="pyscf" angular="spherical" elementType="Li" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for Li
|
||||
Spherical Harmonics contain (-1)^m factor
|
||||
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 0 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 1 0 0
|
||||
R(n,l,m,s) 10 1 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 2 0 0
|
||||
R(n,l,m,s) 13 2 0 0
|
||||
R(n,l,m,s) 14 2 0 0
|
||||
R(n,l,m,s) 15 3 0 0
|
||||
R(n,l,m,s) 16 3 0 0
|
||||
R(n,l,m,s) 17 3 0 0
|
||||
R(n,l,m,s) 18 4 0 0
|
||||
R(n,l,m,s) 19 4 0 0
|
||||
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Adding 9 spherical orbitals
|
||||
Adding 9 spherical orbitals
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 20
|
||||
Basis size = 80
|
||||
|
||||
<input node="atomicBasisSet" name="gaussian" Morder="pyscf" angular="spherical" elementType="H" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for H
|
||||
Spherical Harmonics contain (-1)^m factor
|
||||
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 2 0 0
|
||||
R(n,l,m,s) 10 2 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 3 0 0
|
||||
R(n,l,m,s) 13 3 0 0
|
||||
R(n,l,m,s) 14 4 0 0
|
||||
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Adding 9 spherical orbitals
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 15
|
||||
Basis size = 55
|
||||
|
||||
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Creating a determinant updet group=0 sposet=updet
|
||||
Reusing a SPO set updet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
Creating a determinant downdet group=1 sposet=downdet
|
||||
Reusing a SPO set downdet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
FermionWF = SlaterDet
|
||||
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: ion0
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named IonIon
|
||||
QMCHamiltonian::addOperator IonElec to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named IonElec
|
||||
|
||||
QMCHamiltonian::add2WalkerProperty added
|
||||
4 to P::PropertyList
|
||||
0 to P::Collectables
|
||||
starting Index of the observables in P::PropertyList = 9
|
||||
ParticleSetPool::randomize
|
||||
<init source="ion0" target="e">
|
||||
</init>
|
||||
Initialization Execution time = 0.08944 secs
|
||||
=========================================================
|
||||
Summary of QMC systems
|
||||
=========================================================
|
||||
ParticleSetPool has:
|
||||
|
||||
ParticleSet e : 0 2 4
|
||||
|
||||
4
|
||||
|
||||
u 2.8861989287e-01 3.0799978926e-02 -1.1701059601e+00
|
||||
u -3.9871865072e-01 1.0022297397e+00 -5.3847657839e-01
|
||||
d -2.6450950024e-03 -1.4989837293e-02 -1.2054734951e+00
|
||||
d -4.1956670603e-01 1.1252572206e+00 3.1195554395e+00
|
||||
|
||||
ParticleSet ion0 : 0 1 2
|
||||
|
||||
2
|
||||
|
||||
Li 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
|
||||
H 0.0000000000e+00 0.0000000000e+00 3.0139239778e+00
|
||||
|
||||
Hamiltonian h0
|
||||
Kinetic Kinetic energy
|
||||
ElecElec CoulombAA source/target e
|
||||
|
||||
IonIon CoulombAA source/target ion0
|
||||
|
||||
IonElec CoulombAB source=ion0
|
||||
|
||||
|
||||
=========================================================
|
||||
Start VMCSingleOMP
|
||||
File Root vmc_long_noj.s000 append = no
|
||||
=========================================================
|
||||
Adding 16 walkers to 0 existing sets
|
||||
Total number of walkers: 1.6000000000e+01
|
||||
Total weight: 1.6000000000e+01
|
||||
Resetting Properties of the walkers 1 x 13
|
||||
|
||||
<vmc function="put">
|
||||
qmc_counter=0 my_counter=0
|
||||
time step = 1.0000000000e-01
|
||||
blocks = 200
|
||||
steps = 30000
|
||||
substeps = 3
|
||||
current = 0
|
||||
target samples = 1.6000000000e+04
|
||||
walkers/mpi = 16
|
||||
|
||||
stepsbetweensamples = 6000
|
||||
<parameter name="blocks" condition="int">200</parameter>
|
||||
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
||||
<parameter name="check_properties" condition="int">100</parameter>
|
||||
<parameter name="checkproperties" condition="int">100</parameter>
|
||||
<parameter name="current" condition="int">0</parameter>
|
||||
<parameter name="dmcwalkersperthread" condition="real">1.0000000000e+03</parameter>
|
||||
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
||||
<parameter name="record_configs" condition="int">0</parameter>
|
||||
<parameter name="record_walkers" condition="int">6000</parameter>
|
||||
<parameter name="recordconfigs" condition="int">0</parameter>
|
||||
<parameter name="recordwalkers" condition="int">6000</parameter>
|
||||
<parameter name="rewind" condition="int">0</parameter>
|
||||
<parameter name="samples" condition="real">1.6000000000e+04</parameter>
|
||||
<parameter name="samplesperthread" condition="real">1.0000000000e+03</parameter>
|
||||
<parameter name="steps" condition="int">30000</parameter>
|
||||
<parameter name="stepsbetweensamples" condition="int">6000</parameter>
|
||||
<parameter name="store_configs" condition="int">0</parameter>
|
||||
<parameter name="storeconfigs" condition="int">0</parameter>
|
||||
<parameter name="sub_steps" condition="int">3</parameter>
|
||||
<parameter name="substeps" condition="int">3</parameter>
|
||||
<parameter name="tau" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="time_step" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="timestep" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="use_drift" condition="string">yes</parameter>
|
||||
<parameter name="usedrift" condition="string">yes</parameter>
|
||||
<parameter name="walkers" condition="int">16</parameter>
|
||||
<parameter name="warmup_steps" condition="int">50</parameter>
|
||||
<parameter name="warmupsteps" condition="int">50</parameter>
|
||||
DumpConfig==false Nothing (configurations, state) will be saved.
|
||||
Walker Samples are dumped every 6000 steps.
|
||||
</vmc>
|
||||
Adding a default LocalEnergyEstimator for the MainEstimator
|
||||
CloneManager::makeClones makes 16 clones for W/Psi/H.
|
||||
Cloning methods for both Psi and H are used
|
||||
===== Memory Usage before cloning =====
|
||||
Available memory on node 0, free + buffers : 119016 MB
|
||||
Memory footprint by rank 0 on node 0 : 62 MB
|
||||
==================================================
|
||||
===== Memory Usage after cloning =====
|
||||
Available memory on node 0, free + buffers : 119015 MB
|
||||
Memory footprint by rank 0 on node 0 : 62 MB
|
||||
==================================================
|
||||
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
||||
|
||||
Using Particle by Particle moves
|
||||
Walker moves with drift
|
||||
Total Sample Size =16000
|
||||
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
||||
===== Memory Usage after the buffer registration =====
|
||||
Available memory on node 0, free + buffers : 119013 MB
|
||||
Memory footprint by rank 0 on node 0 : 65 MB
|
||||
==================================================
|
||||
Anonymous Buffer size per walker : 768 Bytes.
|
||||
MEMORY increase 0 MB VMCSingleOMP::resetRun
|
||||
====================================================
|
||||
SimpleFixedNodeBranch::finalize after a VMC block
|
||||
QMC counter = 0
|
||||
time step = 0.1
|
||||
reference energy = -7.92427
|
||||
reference variance = 0.982868
|
||||
====================================================
|
||||
QMC Execution time = 2.8149e+02 secs
|
||||
Total Execution time = 2.8150e+02 secs
|
||||
|
||||
=========================================================
|
||||
A new xml input file : vmc_long_noj.s000.cont.xml
|
||||
|
|
@ -0,0 +1,201 @@
|
|||
# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon IonElec BlockWeight BlockCPU AcceptRatio
|
||||
0 -7.9823079541e+00 6.5801365220e+01 -1.5986949983e+01 8.0046420284e+00 3.4916474550e+00 9.9538011645e-01 -2.0473977554e+01 4.8000000000e+05 1.3523365706e+00 8.6397083333e-01
|
||||
1 -7.9884896964e+00 6.5523472023e+01 -1.5985882473e+01 7.9973927770e+00 3.4899563934e+00 9.9538011645e-01 -2.0471218983e+01 4.8000000000e+05 1.3340264261e+00 8.6414531250e-01
|
||||
2 -7.9883844894e+00 6.5441186176e+01 -1.5943960464e+01 7.9555759743e+00 3.4911039989e+00 9.9538011645e-01 -2.0430444579e+01 4.8000000000e+05 1.3369653225e+00 8.6406406250e-01
|
||||
3 -7.9885812007e+00 6.5602779883e+01 -1.5953392299e+01 7.9648110979e+00 3.4840907846e+00 9.9538011645e-01 -2.0432863200e+01 4.8000000000e+05 1.3395623118e+00 8.6431840278e-01
|
||||
4 -7.9904051110e+00 6.5826247904e+01 -1.5946638643e+01 7.9562335316e+00 3.4842504224e+00 9.9538011645e-01 -2.0426269181e+01 4.8000000000e+05 1.3333243430e+00 8.6405086806e-01
|
||||
5 -7.9910649642e+00 6.5729284904e+01 -1.5973000670e+01 7.9819357057e+00 3.4864680140e+00 9.9538011645e-01 -2.0454848800e+01 4.8000000000e+05 1.3382130414e+00 8.6432604167e-01
|
||||
6 -7.9881980511e+00 6.5694980803e+01 -1.6024001071e+01 8.0358030202e+00 3.4910218831e+00 9.9538011645e-01 -2.0510403071e+01 4.8000000000e+05 1.3410583436e+00 8.6407222222e-01
|
||||
7 -7.9849556427e+00 6.5489438436e+01 -1.5972319716e+01 7.9873640734e+00 3.4897849797e+00 9.9538011645e-01 -2.0457484812e+01 4.8000000000e+05 1.3394170702e+00 8.6394166667e-01
|
||||
8 -7.9856838802e+00 6.5525870510e+01 -1.5974767511e+01 7.9890836308e+00 3.4849019766e+00 9.9538011645e-01 -2.0455049604e+01 4.8000000000e+05 1.3415235281e+00 8.6402517361e-01
|
||||
9 -7.9870038100e+00 6.5542634320e+01 -1.6012984694e+01 8.0259808843e+00 3.4901370401e+00 9.9538011645e-01 -2.0498501851e+01 4.8000000000e+05 1.3397141099e+00 8.6400937500e-01
|
||||
10 -7.9881234151e+00 6.7419065877e+01 -1.5986867328e+01 7.9987439126e+00 3.4920778843e+00 9.9538011645e-01 -2.0474325328e+01 4.8000000000e+05 1.3411468714e+00 8.6399131944e-01
|
||||
11 -7.9833312966e+00 6.5622404582e+01 -1.5988921416e+01 8.0055901198e+00 3.4914455718e+00 9.9538011645e-01 -2.0475747105e+01 4.8000000000e+05 1.3410657197e+00 8.6399635417e-01
|
||||
12 -7.9895004734e+00 6.5473564507e+01 -1.5930406637e+01 7.9409061639e+00 3.4816659715e+00 9.9538011645e-01 -2.0407452725e+01 4.8000000000e+05 1.3475399166e+00 8.6427343750e-01
|
||||
13 -7.9871864719e+00 6.5502287158e+01 -1.5958714663e+01 7.9715281914e+00 3.4880018000e+00 9.9538011645e-01 -2.0442096580e+01 4.8000000000e+05 1.3567651212e+00 8.6394270833e-01
|
||||
14 -7.9874773946e+00 6.5544417845e+01 -1.5966077039e+01 7.9785996448e+00 3.4873837232e+00 9.9538011645e-01 -2.0448840879e+01 4.8000000000e+05 1.3396551162e+00 8.6392621528e-01
|
||||
15 -7.9881837329e+00 6.5484299867e+01 -1.5896831662e+01 7.9086479292e+00 3.4841706005e+00 9.9538011645e-01 -2.0376382379e+01 4.8000000000e+05 1.3342836797e+00 8.6428906250e-01
|
||||
16 -7.9893705561e+00 6.6283144279e+01 -1.5984504326e+01 7.9951337699e+00 3.4846821607e+00 9.9538011645e-01 -2.0464566603e+01 4.8000000000e+05 1.3404162526e+00 8.6403350694e-01
|
||||
17 -7.9842921545e+00 6.5791611164e+01 -1.6000506832e+01 8.0162146771e+00 3.4961573583e+00 9.9538011645e-01 -2.0492044306e+01 4.8000000000e+05 1.3412418813e+00 8.6385104167e-01
|
||||
18 -7.9853216615e+00 6.5753855130e+01 -1.5968017716e+01 7.9826960542e+00 3.4873674746e+00 9.9538011645e-01 -2.0450765307e+01 4.8000000000e+05 1.3436913341e+00 8.6410781250e-01
|
||||
19 -7.9862481817e+00 6.5559431152e+01 -1.6006441631e+01 8.0201934495e+00 3.4870070825e+00 9.9538011645e-01 -2.0488828830e+01 4.8000000000e+05 1.3445550650e+00 8.6426927083e-01
|
||||
20 -7.9858872459e+00 6.5625101047e+01 -1.5996116427e+01 8.0102291808e+00 3.4935729062e+00 9.9538011645e-01 -2.0485069449e+01 4.8000000000e+05 1.3364728987e+00 8.6370746528e-01
|
||||
21 -7.9871320327e+00 6.5796881695e+01 -1.5976440875e+01 7.9893088424e+00 3.4929491028e+00 9.9538011645e-01 -2.0464770094e+01 4.8000000000e+05 1.3355206847e+00 8.6406232639e-01
|
||||
22 -7.9896347679e+00 6.5549094341e+01 -1.6010206124e+01 8.0205713563e+00 3.4954698238e+00 9.9538011645e-01 -2.0501056064e+01 4.8000000000e+05 1.3381204456e+00 8.6386354167e-01
|
||||
23 -7.9898651174e+00 6.5382244107e+01 -1.5947951574e+01 7.9580864564e+00 3.4907018463e+00 9.9538011645e-01 -2.0434033537e+01 4.8000000000e+05 1.3354888111e+00 8.6426006944e-01
|
||||
24 -7.9853736431e+00 6.5738205680e+01 -1.5991381682e+01 8.0060080388e+00 3.4912631558e+00 9.9538011645e-01 -2.0478024954e+01 4.8000000000e+05 1.3359903395e+00 8.6401875000e-01
|
||||
25 -7.9929293384e+00 6.7526214553e+01 -1.5979944129e+01 7.9870147909e+00 3.4817889107e+00 9.9538011645e-01 -2.0457113156e+01 4.8000000000e+05 1.3360649645e+00 8.6407517361e-01
|
||||
26 -7.9846747272e+00 6.5550761885e+01 -1.5954210258e+01 7.9695355309e+00 3.4926506312e+00 9.9538011645e-01 -2.0442241006e+01 4.8000000000e+05 1.3357125819e+00 8.6412239583e-01
|
||||
27 -7.9907011160e+00 6.5904584134e+01 -1.5934256413e+01 7.9435552971e+00 3.4828985133e+00 9.9538011645e-01 -2.0412535043e+01 4.8000000000e+05 1.3349664658e+00 8.6449288194e-01
|
||||
28 -7.9828552563e+00 6.5770644071e+01 -1.5992027749e+01 8.0091724926e+00 3.4949301717e+00 9.9538011645e-01 -2.0482338037e+01 4.8000000000e+05 1.3346587569e+00 8.6393784722e-01
|
||||
29 -7.9896856418e+00 6.5464681310e+01 -1.5977841835e+01 7.9881561929e+00 3.4862989829e+00 9.9538011645e-01 -2.0459520934e+01 4.8000000000e+05 1.3346912563e+00 8.6412430556e-01
|
||||
30 -7.9890654766e+00 6.5692145086e+01 -1.6001579818e+01 8.0125143414e+00 3.4914137385e+00 9.9538011645e-01 -2.0488373673e+01 4.8000000000e+05 1.3346477598e+00 8.6401684028e-01
|
||||
31 -7.9872381412e+00 6.5669172075e+01 -1.5988225912e+01 8.0009877703e+00 3.4950952633e+00 9.9538011645e-01 -2.0478701291e+01 4.8000000000e+05 1.3362087905e+00 8.6362656250e-01
|
||||
32 -7.9882437194e+00 6.5589709624e+01 -1.5981959732e+01 7.9937160131e+00 3.4864479945e+00 9.9538011645e-01 -2.0463787843e+01 4.8000000000e+05 1.3357847482e+00 8.6411909722e-01
|
||||
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|
||||
187 -7.9892146243e+00 6.5433918148e+01 -1.5940968153e+01 7.9517535283e+00 3.4896109945e+00 9.9538011645e-01 -2.0425959264e+01 4.8000000000e+05 1.3355310559e+00 8.6401579861e-01
|
||||
188 -7.9869652750e+00 6.5733873572e+01 -1.5932240495e+01 7.9452752198e+00 3.4882635770e+00 9.9538011645e-01 -2.0415884188e+01 4.8000000000e+05 1.3371735960e+00 8.6421684028e-01
|
||||
189 -7.9858578139e+00 6.5498222666e+01 -1.5952584596e+01 7.9667267826e+00 3.4939200176e+00 9.9538011645e-01 -2.0441884730e+01 4.8000000000e+05 1.3357818872e+00 8.6411684028e-01
|
||||
190 -7.9911559317e+00 6.5553323605e+01 -1.5954241947e+01 7.9630860150e+00 3.4803560571e+00 9.9538011645e-01 -2.0429978120e+01 4.8000000000e+05 1.3346022367e+00 8.6428663194e-01
|
||||
191 -7.9881420863e+00 6.5530446158e+01 -1.5950011453e+01 7.9618693666e+00 3.4868800177e+00 9.9538011645e-01 -2.0432271587e+01 4.8000000000e+05 1.3347982168e+00 8.6401250000e-01
|
||||
192 -7.9862441141e+00 6.5583205020e+01 -1.5983788551e+01 7.9975444372e+00 3.4913489292e+00 9.9538011645e-01 -2.0470517597e+01 4.8000000000e+05 1.3345744312e+00 8.6395659722e-01
|
||||
193 -7.9870539874e+00 6.5462480949e+01 -1.5980723901e+01 7.9936699134e+00 3.4880300182e+00 9.9538011645e-01 -2.0464134036e+01 4.8000000000e+05 1.3352362216e+00 8.6405243056e-01
|
||||
194 -7.9828851541e+00 6.5729609872e+01 -1.5994743309e+01 8.0118581553e+00 3.4920851565e+00 9.9538011645e-01 -2.0482208582e+01 4.8000000000e+05 1.3343612403e+00 8.6408541667e-01
|
||||
195 -7.9845299335e+00 6.5495744661e+01 -1.5914693387e+01 7.9301634539e+00 3.4879958902e+00 9.9538011645e-01 -2.0398069394e+01 4.8000000000e+05 1.3346779794e+00 8.6427569444e-01
|
||||
196 -7.9879257042e+00 6.5543482620e+01 -1.5984068819e+01 7.9961431152e+00 3.4896362615e+00 9.9538011645e-01 -2.0469085197e+01 4.8000000000e+05 1.3342007697e+00 8.6405850694e-01
|
||||
197 -7.9894730989e+00 6.5432592617e+01 -1.5978797883e+01 7.9893247844e+00 3.4875244915e+00 9.9538011645e-01 -2.0461702491e+01 4.8000000000e+05 1.3366198093e+00 8.6381788194e-01
|
||||
198 -7.9830977679e+00 6.6023336629e+01 -1.5986839083e+01 8.0037413148e+00 3.4923369784e+00 9.9538011645e-01 -2.0474556177e+01 4.8000000000e+05 1.3346293271e+00 8.6421875000e-01
|
||||
199 -7.9887382152e+00 6.5450882716e+01 -1.5975438676e+01 7.9867004603e+00 3.4878430453e+00 9.9538011645e-01 -2.0458661837e+01 4.8000000000e+05 1.3393109441e+00 8.6374965278e-01
|
||||
|
|
@ -0,0 +1,313 @@
|
|||
Input file(s): vmc_short_noj.in.xml
|
||||
|
||||
=====================================================
|
||||
QMCPACK 3.4.0
|
||||
|
||||
(c) Copyright 2003- QMCPACK developers
|
||||
|
||||
Please cite:
|
||||
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
|
||||
https://doi.org/10.1088/1361-648X/aab9c3
|
||||
|
||||
Git branch: HEAD
|
||||
Last git commit: ea23ca60d73178e72bd4639677282e070a3be112-dirty
|
||||
Last git commit date: Tue Jun 26 14:08:17 2018 -0500
|
||||
Last git commit subject: New Converged Pyscf references for FeCO6
|
||||
=====================================================
|
||||
Global options
|
||||
|
||||
MPI Nodes = 1
|
||||
MPI Nodes per group = 1
|
||||
MPI Group ID = 0
|
||||
OMP_NUM_THREADS = 16
|
||||
|
||||
Precision used in this calculation, see definitions in the manual:
|
||||
Base precision = double
|
||||
Full precision = double
|
||||
|
||||
Input XML = vmc_short_noj.in.xml
|
||||
|
||||
Project = vmc_short_noj
|
||||
date = 2018-07-05 09:43:01 CDT
|
||||
host = beboplogin2
|
||||
|
||||
Random Number
|
||||
-------------
|
||||
Offset for the random number seeds based on time: 629
|
||||
|
||||
Range of prime numbers to use as seeds over processors and threads = 4663-4801
|
||||
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: ion0
|
||||
All the species have the same mass 1
|
||||
Particle set size: 2
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: e
|
||||
All the species have the same mass 1
|
||||
Particle set size: 4
|
||||
|
||||
Wavefunction setup:
|
||||
-------------------
|
||||
Name: psi0
|
||||
LCAO: SoaAtomicBasisSet<MultiQuintic,1>
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
|
||||
Distance table for dissimilar particles (A-B):
|
||||
source: ion0 target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
Reading BasisSet from HDF5 file:../LiH-pyscf.h5
|
||||
<input node="atomicBasisSet" name="gaussian" Morder="pyscf" angular="spherical" elementType="Li" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for Li
|
||||
Spherical Harmonics contain (-1)^m factor
|
||||
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 0 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 1 0 0
|
||||
R(n,l,m,s) 10 1 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 2 0 0
|
||||
R(n,l,m,s) 13 2 0 0
|
||||
R(n,l,m,s) 14 2 0 0
|
||||
R(n,l,m,s) 15 3 0 0
|
||||
R(n,l,m,s) 16 3 0 0
|
||||
R(n,l,m,s) 17 3 0 0
|
||||
R(n,l,m,s) 18 4 0 0
|
||||
R(n,l,m,s) 19 4 0 0
|
||||
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Adding 9 spherical orbitals
|
||||
Adding 9 spherical orbitals
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 20
|
||||
Basis size = 80
|
||||
|
||||
<input node="atomicBasisSet" name="gaussian" Morder="pyscf" angular="spherical" elementType="H" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for H
|
||||
Spherical Harmonics contain (-1)^m factor
|
||||
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 2 0 0
|
||||
R(n,l,m,s) 10 2 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 3 0 0
|
||||
R(n,l,m,s) 13 3 0 0
|
||||
R(n,l,m,s) 14 4 0 0
|
||||
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 1 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 3 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 5 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Adding 7 spherical orbitals
|
||||
Adding 9 spherical orbitals
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 15
|
||||
Basis size = 55
|
||||
|
||||
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Creating a determinant updet group=0 sposet=updet
|
||||
Reusing a SPO set updet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
Creating a determinant downdet group=1 sposet=downdet
|
||||
Reusing a SPO set downdet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
FermionWF = SlaterDet
|
||||
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: ion0
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named IonIon
|
||||
QMCHamiltonian::addOperator IonElec to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named IonElec
|
||||
|
||||
QMCHamiltonian::add2WalkerProperty added
|
||||
4 to P::PropertyList
|
||||
0 to P::Collectables
|
||||
starting Index of the observables in P::PropertyList = 9
|
||||
ParticleSetPool::randomize
|
||||
<init source="ion0" target="e">
|
||||
</init>
|
||||
Initialization Execution time = 0.06716 secs
|
||||
=========================================================
|
||||
Summary of QMC systems
|
||||
=========================================================
|
||||
ParticleSetPool has:
|
||||
|
||||
ParticleSet e : 0 2 4
|
||||
|
||||
4
|
||||
|
||||
u 7.1296266596e-01 9.5920815143e-01 1.5812020176e-01
|
||||
u 6.2254830724e-01 3.8589402641e-01 9.5755806329e-01
|
||||
d -3.0134043288e-01 -2.1478675820e-01 1.1473703112e+00
|
||||
d -8.6067364543e-01 2.6469411216e-01 3.8155323249e+00
|
||||
|
||||
ParticleSet ion0 : 0 1 2
|
||||
|
||||
2
|
||||
|
||||
Li 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
|
||||
H 0.0000000000e+00 0.0000000000e+00 3.0139239778e+00
|
||||
|
||||
Hamiltonian h0
|
||||
Kinetic Kinetic energy
|
||||
ElecElec CoulombAA source/target e
|
||||
|
||||
IonIon CoulombAA source/target ion0
|
||||
|
||||
IonElec CoulombAB source=ion0
|
||||
|
||||
|
||||
=========================================================
|
||||
Start VMCSingleOMP
|
||||
File Root vmc_short_noj.s000 append = no
|
||||
=========================================================
|
||||
Adding 16 walkers to 0 existing sets
|
||||
Total number of walkers: 1.6000000000e+01
|
||||
Total weight: 1.6000000000e+01
|
||||
Resetting Properties of the walkers 1 x 13
|
||||
|
||||
<vmc function="put">
|
||||
qmc_counter=0 my_counter=0
|
||||
time step = 1.0000000000e-01
|
||||
blocks = 200
|
||||
steps = 3000
|
||||
substeps = 3
|
||||
current = 0
|
||||
target samples = 1.6000000000e+04
|
||||
walkers/mpi = 16
|
||||
|
||||
stepsbetweensamples = 600
|
||||
<parameter name="blocks" condition="int">200</parameter>
|
||||
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
||||
<parameter name="check_properties" condition="int">100</parameter>
|
||||
<parameter name="checkproperties" condition="int">100</parameter>
|
||||
<parameter name="current" condition="int">0</parameter>
|
||||
<parameter name="dmcwalkersperthread" condition="real">1.0000000000e+03</parameter>
|
||||
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
||||
<parameter name="record_configs" condition="int">0</parameter>
|
||||
<parameter name="record_walkers" condition="int">600</parameter>
|
||||
<parameter name="recordconfigs" condition="int">0</parameter>
|
||||
<parameter name="recordwalkers" condition="int">600</parameter>
|
||||
<parameter name="rewind" condition="int">0</parameter>
|
||||
<parameter name="samples" condition="real">1.6000000000e+04</parameter>
|
||||
<parameter name="samplesperthread" condition="real">1.0000000000e+03</parameter>
|
||||
<parameter name="steps" condition="int">3000</parameter>
|
||||
<parameter name="stepsbetweensamples" condition="int">600</parameter>
|
||||
<parameter name="store_configs" condition="int">0</parameter>
|
||||
<parameter name="storeconfigs" condition="int">0</parameter>
|
||||
<parameter name="sub_steps" condition="int">3</parameter>
|
||||
<parameter name="substeps" condition="int">3</parameter>
|
||||
<parameter name="tau" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="time_step" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="timestep" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="use_drift" condition="string">yes</parameter>
|
||||
<parameter name="usedrift" condition="string">yes</parameter>
|
||||
<parameter name="walkers" condition="int">16</parameter>
|
||||
<parameter name="warmup_steps" condition="int">50</parameter>
|
||||
<parameter name="warmupsteps" condition="int">50</parameter>
|
||||
DumpConfig==false Nothing (configurations, state) will be saved.
|
||||
Walker Samples are dumped every 600 steps.
|
||||
</vmc>
|
||||
Adding a default LocalEnergyEstimator for the MainEstimator
|
||||
CloneManager::makeClones makes 16 clones for W/Psi/H.
|
||||
Cloning methods for both Psi and H are used
|
||||
===== Memory Usage before cloning =====
|
||||
Available memory on node 0, free + buffers : 119418 MB
|
||||
Memory footprint by rank 0 on node 0 : 61 MB
|
||||
==================================================
|
||||
===== Memory Usage after cloning =====
|
||||
Available memory on node 0, free + buffers : 119413 MB
|
||||
Memory footprint by rank 0 on node 0 : 66 MB
|
||||
==================================================
|
||||
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
||||
|
||||
Using Particle by Particle moves
|
||||
Walker moves with drift
|
||||
Total Sample Size =16000
|
||||
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
||||
===== Memory Usage after the buffer registration =====
|
||||
Available memory on node 0, free + buffers : 119386 MB
|
||||
Memory footprint by rank 0 on node 0 : 91 MB
|
||||
==================================================
|
||||
Anonymous Buffer size per walker : 768 Bytes.
|
||||
MEMORY increase 0 MB VMCSingleOMP::resetRun
|
||||
====================================================
|
||||
SimpleFixedNodeBranch::finalize after a VMC block
|
||||
QMC counter = 0
|
||||
time step = 0.1
|
||||
reference energy = -8.16753
|
||||
reference variance = 0.300507
|
||||
====================================================
|
||||
QMC Execution time = 2.8445e+01 secs
|
||||
Total Execution time = 2.8447e+01 secs
|
||||
|
||||
=========================================================
|
||||
A new xml input file : vmc_short_noj.s000.cont.xml
|
||||
|
|
@ -0,0 +1,201 @@
|
|||
# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon IonElec BlockWeight BlockCPU AcceptRatio
|
||||
0 -7.9822685263e+00 6.5290190028e+01 -1.5955252885e+01 7.9729843591e+00 3.5004437673e+00 9.9538011645e-01 -2.0451076769e+01 4.8000000000e+04 1.4918212593e-01 8.6500347222e-01
|
||||
1 -7.9830205356e+00 6.6034489756e+01 -1.6055404313e+01 8.0723837770e+00 3.5068521380e+00 9.9538011645e-01 -2.0557636567e+01 4.8000000000e+04 1.3507737219e-01 8.6391493056e-01
|
||||
2 -7.9955910574e+00 6.5294767567e+01 -1.5964977250e+01 7.9693861930e+00 3.4797382195e+00 9.9538011645e-01 -2.0440095586e+01 4.8000000000e+04 1.3515266776e-01 8.6447395833e-01
|
||||
3 -7.9983863836e+00 6.5412501157e+01 -1.5894472870e+01 7.8960864862e+00 3.4670183670e+00 9.9538011645e-01 -2.0356871353e+01 4.8000000000e+04 1.3504141569e-01 8.6532986111e-01
|
||||
4 -7.9845849556e+00 6.5547521465e+01 -1.6069140337e+01 8.0845553809e+00 3.4903143922e+00 9.9538011645e-01 -2.0554834845e+01 4.8000000000e+04 1.3572071493e-01 8.6360069444e-01
|
||||
5 -7.9969214842e+00 6.5919192522e+01 -1.6041646686e+01 8.0447252015e+00 3.4899934757e+00 9.9538011645e-01 -2.0527020278e+01 4.8000000000e+04 1.3321031630e-01 8.6303472222e-01
|
||||
6 -7.9843724997e+00 6.5817182091e+01 -1.5928997401e+01 7.9446249008e+00 3.4847007359e+00 9.9538011645e-01 -2.0409078253e+01 4.8000000000e+04 1.3443791866e-01 8.6410416667e-01
|
||||
7 -7.9874843695e+00 6.5580335482e+01 -1.6041836853e+01 8.0543524837e+00 3.4833915239e+00 9.9538011645e-01 -2.0520608493e+01 4.8000000000e+04 1.2989686430e-01 8.6379340278e-01
|
||||
8 -7.9935613634e+00 6.5504634535e+01 -1.5939800430e+01 7.9462390663e+00 3.4892739107e+00 9.9538011645e-01 -2.0424454457e+01 4.8000000000e+04 1.3413085043e-01 8.6347569444e-01
|
||||
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|
||||
163 -7.9937790784e+00 6.5375857853e+01 -1.5909265272e+01 7.9154861933e+00 3.4803163898e+00 9.9538011645e-01 -2.0384961778e+01 4.8000000000e+04 1.3273295760e-01 8.6472222222e-01
|
||||
164 -7.9828424160e+00 6.5960188312e+01 -1.5973905032e+01 7.9910626156e+00 3.4923305873e+00 9.9538011645e-01 -2.0461615735e+01 4.8000000000e+04 1.3285093009e-01 8.6359027778e-01
|
||||
165 -7.9938803340e+00 6.5567002982e+01 -1.6039040511e+01 8.0451601766e+00 3.4905119505e+00 9.9538011645e-01 -2.0524932578e+01 4.8000000000e+04 1.3260994852e-01 8.6412500000e-01
|
||||
166 -8.0098649966e+00 6.5645268256e+01 -1.6020277832e+01 8.0104128358e+00 3.4686808395e+00 9.9538011645e-01 -2.0484338788e+01 4.8000000000e+04 1.3295167685e-01 8.6417013889e-01
|
||||
167 -7.9709265232e+00 6.6772892823e+01 -1.6061375419e+01 8.0904488957e+00 3.5104301463e+00 9.9538011645e-01 -2.0567185682e+01 4.8000000000e+04 1.3314114511e-01 8.6398784722e-01
|
||||
168 -7.9797390191e+00 6.5319245045e+01 -1.5798065437e+01 7.8183264183e+00 3.4778439852e+00 9.9538011645e-01 -2.0271289539e+01 4.8000000000e+04 1.3308721781e-01 8.6399652778e-01
|
||||
169 -7.9829190773e+00 6.6529888644e+01 -1.5853182492e+01 7.8702634143e+00 3.4916642969e+00 9.9538011645e-01 -2.0340226905e+01 4.8000000000e+04 1.3326798379e-01 8.6496354167e-01
|
||||
170 -7.9803227435e+00 6.5716484185e+01 -1.5829535898e+01 7.8492131542e+00 3.4774954002e+00 9.9538011645e-01 -2.0302411414e+01 4.8000000000e+04 1.3307437301e-01 8.6521180556e-01
|
||||
171 -7.9914957194e+00 6.5398756514e+01 -1.6070204983e+01 8.0787092638e+00 3.4884192333e+00 9.9538011645e-01 -2.0554004333e+01 4.8000000000e+04 1.3330566883e-01 8.6375520833e-01
|
||||
172 -7.9813597908e+00 6.5556216230e+01 -1.6030741439e+01 8.0493816487e+00 3.5177245895e+00 9.9538011645e-01 -2.0543846145e+01 4.8000000000e+04 1.3321281970e-01 8.6314409722e-01
|
||||
173 -7.9859922582e+00 6.5482623498e+01 -1.5979718867e+01 7.9937266092e+00 3.4942493219e+00 9.9538011645e-01 -2.0469348306e+01 4.8000000000e+04 1.3276596367e-01 8.6301736111e-01
|
||||
174 -7.9930185808e+00 6.5335521430e+01 -1.5957942153e+01 7.9649235721e+00 3.4853842040e+00 9.9538011645e-01 -2.0438706473e+01 4.8000000000e+04 1.3267184794e-01 8.6400520833e-01
|
||||
175 -7.9950423323e+00 6.5528263402e+01 -1.6218394669e+01 8.2233523369e+00 3.4634031533e+00 9.9538011645e-01 -2.0677177939e+01 4.8000000000e+04 1.3262219727e-01 8.6463715278e-01
|
||||
176 -7.9954684811e+00 6.5404530377e+01 -1.5887548669e+01 7.8920801882e+00 3.4696202442e+00 9.9538011645e-01 -2.0352549030e+01 4.8000000000e+04 1.3264869153e-01 8.6408854167e-01
|
||||
177 -7.9851768116e+00 6.5502161072e+01 -1.5981549829e+01 7.9963730170e+00 3.5101756887e+00 9.9538011645e-01 -2.0487105634e+01 4.8000000000e+04 1.3243424892e-01 8.6383680556e-01
|
||||
178 -7.9868756684e+00 6.5258115902e+01 -1.6098674936e+01 8.1117992679e+00 3.4979476686e+00 9.9538011645e-01 -2.0592002721e+01 4.8000000000e+04 1.3256876171e-01 8.6328298611e-01
|
||||
179 -7.9853171696e+00 6.5362711442e+01 -1.6034780309e+01 8.0494631390e+00 3.4936539946e+00 9.9538011645e-01 -2.0523814420e+01 4.8000000000e+04 1.3267378509e-01 8.6397395833e-01
|
||||
180 -7.9944050760e+00 6.5366594442e+01 -1.5980129496e+01 7.9857244196e+00 3.4791901256e+00 9.9538011645e-01 -2.0454699738e+01 4.8000000000e+04 1.3320653141e-01 8.6446527778e-01
|
||||
181 -7.9907993491e+00 6.5530118122e+01 -1.6008910372e+01 8.0181110225e+00 3.4907639776e+00 9.9538011645e-01 -2.0495054466e+01 4.8000000000e+04 1.3327740133e-01 8.6368923611e-01
|
||||
182 -7.9959945005e+00 6.5446941421e+01 -1.6130433232e+01 8.1344387313e+00 3.4966522408e+00 9.9538011645e-01 -2.0622465589e+01 4.8000000000e+04 1.3355728984e-01 8.6346527778e-01
|
||||
183 -8.0000708346e+00 6.5599179255e+01 -1.5994739671e+01 7.9946688367e+00 3.4765937362e+00 9.9538011645e-01 -2.0466713524e+01 4.8000000000e+04 1.3280667365e-01 8.6466493056e-01
|
||||
184 -7.9682023221e+00 6.6270765671e+01 -1.6010723919e+01 8.0425215967e+00 3.4942419766e+00 9.9538011645e-01 -2.0500346012e+01 4.8000000000e+04 1.3266517222e-01 8.6413541667e-01
|
||||
185 -7.9802688868e+00 6.5266561719e+01 -1.5964189757e+01 7.9839208705e+00 3.4924679581e+00 9.9538011645e-01 -2.0452037832e+01 4.8000000000e+04 1.3241377473e-01 8.6310937500e-01
|
||||
186 -7.9907237335e+00 6.5499216656e+01 -1.5983134766e+01 7.9924110328e+00 3.4777751978e+00 9.9538011645e-01 -2.0456290081e+01 4.8000000000e+04 1.3262444735e-01 8.6427951389e-01
|
||||
187 -7.9877395264e+00 6.5268311594e+01 -1.5892709510e+01 7.9049699841e+00 3.4805703248e+00 9.9538011645e-01 -2.0368659952e+01 4.8000000000e+04 1.3183967769e-01 8.6434722222e-01
|
||||
188 -7.9785077206e+00 6.5250529007e+01 -1.6086731011e+01 8.1082232908e+00 3.4952240870e+00 9.9538011645e-01 -2.0577335215e+01 4.8000000000e+04 1.3239797950e-01 8.6351562500e-01
|
||||
189 -7.9803111768e+00 6.5543219494e+01 -1.5759662126e+01 7.7793509496e+00 3.4818628125e+00 9.9538011645e-01 -2.0236905055e+01 4.8000000000e+04 1.3272136450e-01 8.6581944444e-01
|
||||
190 -7.9795712688e+00 6.6957705976e+01 -1.5938329512e+01 7.9587582436e+00 3.5076640397e+00 9.9538011645e-01 -2.0441373669e+01 4.8000000000e+04 1.3249529898e-01 8.6428298611e-01
|
||||
191 -7.9906948340e+00 6.5651663910e+01 -1.5956005208e+01 7.9653103741e+00 3.4639796521e+00 9.9538011645e-01 -2.0415364977e+01 4.8000000000e+04 1.3280437887e-01 8.6473090278e-01
|
||||
192 -7.9795172379e+00 6.5515587278e+01 -1.6149120476e+01 8.1696032381e+00 3.5196181398e+00 9.9538011645e-01 -2.0664118732e+01 4.8000000000e+04 1.3243390620e-01 8.6266319444e-01
|
||||
193 -7.9819262949e+00 6.5306612782e+01 -1.5929685766e+01 7.9477594710e+00 3.4836450541e+00 9.9538011645e-01 -2.0408710936e+01 4.8000000000e+04 1.3247823715e-01 8.6434027778e-01
|
||||
194 -7.9966746511e+00 6.6159800751e+01 -1.5947953833e+01 7.9512791819e+00 3.4849169262e+00 9.9538011645e-01 -2.0428250876e+01 4.8000000000e+04 1.3238853216e-01 8.6371875000e-01
|
||||
195 -7.9790495598e+00 7.0539700484e+01 -1.6013923177e+01 8.0348736175e+00 3.5046699768e+00 9.9538011645e-01 -2.0513973270e+01 4.8000000000e+04 1.3245944679e-01 8.6333680556e-01
|
||||
196 -7.9838535368e+00 6.5317900508e+01 -1.5933700531e+01 7.9498469944e+00 3.4993558950e+00 9.9538011645e-01 -2.0428436543e+01 4.8000000000e+04 1.3237686455e-01 8.6335069444e-01
|
||||
197 -7.9995917781e+00 6.7033338004e+01 -1.5977685317e+01 7.9780935386e+00 3.4862376162e+00 9.9538011645e-01 -2.0459303049e+01 4.8000000000e+04 1.3288986683e-01 8.6388715278e-01
|
||||
198 -7.9937374579e+00 6.5734222717e+01 -1.6068400352e+01 8.0746628937e+00 3.4956958370e+00 9.9538011645e-01 -2.0559476305e+01 4.8000000000e+04 1.3267287612e-01 8.6312326389e-01
|
||||
199 -7.9886955791e+00 6.5367413550e+01 -1.5926813033e+01 7.9381174541e+00 3.5013504083e+00 9.9538011645e-01 -2.0423543558e+01 4.8000000000e+04 1.3233081996e-01 8.6400520833e-01
|
||||
|
|
@ -0,0 +1,19 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<project id="vmc_long_noj" series="0"/>
|
||||
<include href="LiH.structure.xml"/>
|
||||
<include href="LiH.wfnoj.xml"/>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
||||
<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
|
||||
<pairpot name="IonElec" type="coulomb" source="ion0" target="e"/>
|
||||
</hamiltonian>
|
||||
<qmc method="vmc" move="pbyp">
|
||||
<parameter name="walkers" > 1 </parameter>
|
||||
<parameter name="blocks" > 200 </parameter>
|
||||
<parameter name="steps" > 30000 </parameter>
|
||||
<parameter name="subSteps" > 3 </parameter>
|
||||
<parameter name="timestep" > 0.1 </parameter>
|
||||
<parameter name="warmupSteps" > 50 </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -1,6 +1,6 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<project id="vmc_hf_noj" series="0"/>
|
||||
<project id="vmc_short_noj" series="0"/>
|
||||
<include href="LiH.structure.xml"/>
|
||||
<include href="LiH.wfnoj.xml"/>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
|
|
@ -10,11 +10,10 @@
|
|||
</hamiltonian>
|
||||
<qmc method="vmc" move="pbyp">
|
||||
<parameter name="walkers" > 1 </parameter>
|
||||
<parameter name="blocks" > 100 </parameter>
|
||||
<parameter name="steps" > 1000 </parameter>
|
||||
<parameter name="blocks" > 200 </parameter>
|
||||
<parameter name="steps" > 3000 </parameter>
|
||||
<parameter name="subSteps" > 3 </parameter>
|
||||
<parameter name="timestep" > 0.4 </parameter>
|
||||
<parameter name="warmupSteps" > 50 </parameter>
|
||||
<parameter name="samples" > 1600000 </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -2,42 +2,43 @@
|
|||
IF (NOT QMC_CUDA)
|
||||
IF (NOT QMC_COMPLEX)
|
||||
#
|
||||
# LiH molecular dimer gaussian tests, all electron
|
||||
# LiH molecular dimer gaussian tests, all electron using QP
|
||||
# Also check results for different number of mpi tasks and threads keeping total constant
|
||||
# Energy from Quantum Package: E=-7.987323645629950
|
||||
#
|
||||
LIST(APPEND LIH_SCALARS "kinetic" "7.9914014383 0.03") # kinetic energy
|
||||
LIST(APPEND LIH_SCALARS "totenergy" "-7.9873236457 0.003") # total energy
|
||||
LIST(APPEND LIH_SCALARS "eeenergy" "3.4888166386 0.0024") # e-e energy
|
||||
LIST(APPEND LIH_SCALARS "samples" "1600000 0.0") # samples
|
||||
# LIST(APPEND LIH_SCALARS "flux" "0.0 0.1") # sampling check, should be zero
|
||||
# "kinetic" "7.991334 0.000065") # kinetic energy
|
||||
# "totenergy" "-7.9873140 0.0000086 ") # total energy
|
||||
# "eeenergy" "3.488827 0.000011") # e-e energy
|
||||
# "samples" "79626240000 0.0") # samples
|
||||
|
||||
QMC_RUN_AND_CHECK(short-LiH_dimer_ae_QP-vmc_hf_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_qp"
|
||||
vmc_hf_noj
|
||||
vmc_hf_noj.in.xml
|
||||
16 1
|
||||
TRUE
|
||||
0 LIH_SCALARS # VMC
|
||||
)
|
||||
|
||||
LIST(APPEND LIH_SHORT "kinetic" "7.991334 0.0062") # kinetic energy
|
||||
LIST(APPEND LIH_SHORT "totenergy" "-7.9873140 0.00052") # total energy
|
||||
LIST(APPEND LIH_SHORT "eeenergy" "3.488827 0.00088") # e-e energy
|
||||
LIST(APPEND LIH_SHORT "samples" "9600000 0.0") # samples
|
||||
QMC_RUN_AND_CHECK(short-LiH_dimer_ae_qp-vmc_hf_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_qp"
|
||||
vmc_hf_noj
|
||||
vmc_hf_noj.in.xml
|
||||
4 4
|
||||
TRUE
|
||||
0 LIH_SCALARS # VMC
|
||||
)
|
||||
|
||||
QMC_RUN_AND_CHECK(short-LiH_dimer_ae_qp-vmc_hf_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_qp"
|
||||
vmc_hf_noj
|
||||
vmc_hf_noj.in.xml
|
||||
vmc_short_noj
|
||||
vmc_short_noj.in.xml
|
||||
1 16
|
||||
TRUE
|
||||
0 LIH_SCALARS # VMC
|
||||
0 LIH_SHORT # VMC
|
||||
)
|
||||
|
||||
LIST(APPEND LIH_LONG "kinetic" "7.991334 0.0022") # kinetic energy
|
||||
LIST(APPEND LIH_LONG "totenergy" "-7.9873140 0.0002") # total energy
|
||||
LIST(APPEND LIH_LONG "eeenergy" "3.488827 0.00026") # e-e energy
|
||||
LIST(APPEND LIH_LONG "samples" "96000000 0.0") # samples
|
||||
QMC_RUN_AND_CHECK(long-LiH_dimer_ae_qp-vmc_hf_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_qp"
|
||||
vmc_long_noj
|
||||
vmc_long_noj.in.xml
|
||||
1 16
|
||||
TRUE
|
||||
0 LIH_LONG # VMC
|
||||
)
|
||||
|
||||
|
||||
ELSE()
|
||||
MESSAGE("Skipping LiH_dimer_ae tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
|
||||
ENDIF()
|
||||
|
|
|
|||
Binary file not shown.
|
|
@ -1,7 +1,7 @@
|
|||
<?xml version="1.0"?>
|
||||
<qmcsystem>
|
||||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" href="LiH-QPorbs.h5">
|
||||
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" href="LiH-QP.orbs.h5">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="2">
|
||||
<occupation mode="ground"/>
|
||||
|
|
|
|||
|
|
@ -0,0 +1,20 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<project id="qmc-ref" series="0"/>
|
||||
<include href="../LiH.structure.xml"/>
|
||||
<include href="../LiH.wfnoj.xml"/>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
||||
<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
|
||||
<pairpot name="IonElec" type="coulomb" source="ion0" target="e"/>
|
||||
</hamiltonian>
|
||||
<qmc method="vmc" move="pbyp">
|
||||
<parameter name="walkers" > 1 </parameter>
|
||||
<parameter name="blocks" > 200 </parameter>
|
||||
<parameter name="steps" > 30000 </parameter>
|
||||
<parameter name="subSteps" > 3 </parameter>
|
||||
<parameter name="timestep" > 0.1 </parameter>
|
||||
<parameter name="warmupSteps" > 50 </parameter>
|
||||
<parameter name="samples" > 160000 </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -0,0 +1,298 @@
|
|||
Input file(s): qmc-ref.in.xml
|
||||
|
||||
=====================================================
|
||||
QMCPACK 3.4.0
|
||||
|
||||
(c) Copyright 2003- QMCPACK developers
|
||||
|
||||
Please cite:
|
||||
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
|
||||
https://doi.org/10.1088/1361-648X/aab9c3
|
||||
|
||||
Git branch: HEAD
|
||||
Last git commit: ea23ca60d73178e72bd4639677282e070a3be112
|
||||
Last git commit date: Tue Jun 26 14:08:17 2018 -0500
|
||||
Last git commit subject: New Converged Pyscf references for FeCO6
|
||||
=====================================================
|
||||
Global options
|
||||
|
||||
MPI Nodes = 256
|
||||
MPI Nodes per group = 256
|
||||
MPI Group ID = 0
|
||||
OMP_NUM_THREADS = 64
|
||||
|
||||
Precision used in this calculation, see definitions in the manual:
|
||||
Base precision = double
|
||||
Full precision = double
|
||||
|
||||
Input XML = qmc-ref.in.xml
|
||||
|
||||
Project = qmc-ref
|
||||
date = 2018-07-05 14:35:59 UTC
|
||||
host = Q02-I0-J01.vesta.itd
|
||||
|
||||
Random Number
|
||||
-------------
|
||||
Offset for the random number seeds based on time: 207
|
||||
|
||||
Range of prime numbers to use as seeds over processors and threads = 1289-183151
|
||||
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: ion0
|
||||
All the species have the same mass 1
|
||||
Particle set size: 2
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: e
|
||||
All the species have the same mass 1
|
||||
Particle set size: 4
|
||||
|
||||
Wavefunction setup:
|
||||
-------------------
|
||||
Name: psi0
|
||||
LCAO: SoaAtomicBasisSet<MultiQuintic,0>
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
|
||||
Distance table for dissimilar particles (A-B):
|
||||
source: ion0 target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
Reading BasisSet from HDF5 file:../LiH-QP.orbs.h5
|
||||
<input node="atomicBasisSet" name="Gaussian" Morder="gaussian" angular="cartesian" elementType="Li" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for Li
|
||||
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 0 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 1 0 0
|
||||
R(n,l,m,s) 10 1 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 2 0 0
|
||||
R(n,l,m,s) 13 2 0 0
|
||||
R(n,l,m,s) 14 2 0 0
|
||||
R(n,l,m,s) 15 3 0 0
|
||||
R(n,l,m,s) 16 3 0 0
|
||||
R(n,l,m,s) 17 3 0 0
|
||||
R(n,l,m,s) 18 4 0 0
|
||||
R(n,l,m,s) 19 4 0 0
|
||||
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 15 cartesian gaussian orbitals for l= 4
|
||||
Adding 15 cartesian gaussian orbitals for l= 4
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 20
|
||||
Basis size = 105
|
||||
|
||||
<input node="atomicBasisSet" name="Gaussian" Morder="gaussian" angular="cartesian" elementType="H" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for H
|
||||
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 2 0 0
|
||||
R(n,l,m,s) 10 2 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 3 0 0
|
||||
R(n,l,m,s) 13 3 0 0
|
||||
R(n,l,m,s) 14 4 0 0
|
||||
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 15 cartesian gaussian orbitals for l= 4
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 15
|
||||
Basis size = 70
|
||||
|
||||
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Creating a determinant updet group=0 sposet=updet
|
||||
Reusing a SPO set updet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
Creating a determinant downdet group=1 sposet=downdet
|
||||
Reusing a SPO set downdet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
FermionWF = SlaterDet
|
||||
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: ion0
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named IonIon
|
||||
QMCHamiltonian::addOperator IonElec to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named IonElec
|
||||
|
||||
QMCHamiltonian::add2WalkerProperty added
|
||||
4 to P::PropertyList
|
||||
0 to P::Collectables
|
||||
starting Index of the observables in P::PropertyList = 9
|
||||
ParticleSetPool::randomize
|
||||
<init source="ion0" target="e">
|
||||
</init>
|
||||
Initialization Execution time = 1.366 secs
|
||||
=========================================================
|
||||
Summary of QMC systems
|
||||
=========================================================
|
||||
ParticleSetPool has:
|
||||
|
||||
ParticleSet e : 0 2 4
|
||||
|
||||
4
|
||||
|
||||
u 5.6700362465e-01 -1.0634490568e+00 -3.1321302878e-02
|
||||
u 3.8119374399e-02 -6.3483151272e-01 -1.0241747383e+00
|
||||
d 4.9356535342e-01 -9.6598157263e-01 -5.2599512742e-01
|
||||
d 3.1030911690e-01 7.9115174549e-01 3.8690176475e+00
|
||||
|
||||
ParticleSet ion0 : 0 1 2
|
||||
|
||||
2
|
||||
|
||||
Li 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
|
||||
H 0.0000000000e+00 0.0000000000e+00 3.0139239693e+00
|
||||
|
||||
Hamiltonian h0
|
||||
Kinetic Kinetic energy
|
||||
ElecElec CoulombAA source/target e
|
||||
|
||||
IonIon CoulombAA source/target ion0
|
||||
|
||||
IonElec CoulombAB source=ion0
|
||||
|
||||
|
||||
=========================================================
|
||||
Start VMCSingleOMP
|
||||
File Root qmc-ref.s000 append = no
|
||||
=========================================================
|
||||
Adding 64 walkers to 0 existing sets
|
||||
Total number of walkers: 1.6384000000e+04
|
||||
Total weight: 1.6384000000e+04
|
||||
Resetting Properties of the walkers 1 x 13
|
||||
|
||||
<vmc function="put">
|
||||
qmc_counter=0 my_counter=0
|
||||
time step = 1.0000000000e-01
|
||||
blocks = 200
|
||||
steps = 30000
|
||||
substeps = 3
|
||||
current = 0
|
||||
target samples = 1.6000000000e+05
|
||||
walkers/mpi = 64
|
||||
|
||||
stepsbetweensamples = -2931
|
||||
<parameter name="blocks" condition="int">200</parameter>
|
||||
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
||||
<parameter name="check_properties" condition="int">100</parameter>
|
||||
<parameter name="checkproperties" condition="int">100</parameter>
|
||||
<parameter name="current" condition="int">0</parameter>
|
||||
<parameter name="dmcwalkersperthread" condition="real">1.0000000000e+01</parameter>
|
||||
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
||||
<parameter name="record_configs" condition="int">0</parameter>
|
||||
<parameter name="record_walkers" condition="int">-2931</parameter>
|
||||
<parameter name="recordconfigs" condition="int">0</parameter>
|
||||
<parameter name="recordwalkers" condition="int">-2931</parameter>
|
||||
<parameter name="rewind" condition="int">0</parameter>
|
||||
<parameter name="samples" condition="real">1.6000000000e+05</parameter>
|
||||
<parameter name="samplesperthread" condition="real">1.0000000000e+01</parameter>
|
||||
<parameter name="steps" condition="int">30000</parameter>
|
||||
<parameter name="stepsbetweensamples" condition="int">-2931</parameter>
|
||||
<parameter name="store_configs" condition="int">0</parameter>
|
||||
<parameter name="storeconfigs" condition="int">0</parameter>
|
||||
<parameter name="sub_steps" condition="int">3</parameter>
|
||||
<parameter name="substeps" condition="int">3</parameter>
|
||||
<parameter name="tau" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="time_step" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="timestep" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="use_drift" condition="string">yes</parameter>
|
||||
<parameter name="usedrift" condition="string">yes</parameter>
|
||||
<parameter name="walkers" condition="int">64</parameter>
|
||||
<parameter name="warmup_steps" condition="int">50</parameter>
|
||||
<parameter name="warmupsteps" condition="int">50</parameter>
|
||||
DumpConfig==false Nothing (configurations, state) will be saved.
|
||||
</vmc>
|
||||
Adding a default LocalEnergyEstimator for the MainEstimator
|
||||
CloneManager::makeClones makes 64 clones for W/Psi/H.
|
||||
Cloning methods for both Psi and H are used
|
||||
===== Memory Usage before cloning =====
|
||||
Allocated heap: 19.10 MB, avail. heap: 16236.88 MB
|
||||
Allocated stack: 0.02 MB, avail. stack: 16236.88 MB
|
||||
==================================================
|
||||
===== Memory Usage after cloning =====
|
||||
Allocated heap: 1032.00 MB, avail. heap: 15223.98 MB
|
||||
Allocated stack: 0.02 MB, avail. stack: 15223.98 MB
|
||||
==================================================
|
||||
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
|
||||
|
||||
Using Particle by Particle moves
|
||||
Walker moves with drift
|
||||
Total Sample Size =163840
|
||||
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
|
||||
===== Memory Usage after the buffer registration =====
|
||||
Allocated heap: 1032.00 MB, avail. heap: 15223.98 MB
|
||||
Allocated stack: 0.02 MB, avail. stack: 15223.98 MB
|
||||
==================================================
|
||||
Anonymous Buffer size per walker : 768 Bytes.
|
||||
MEMORY increase 0 MB VMCSingleOMP::resetRun
|
||||
|
|
@ -0,0 +1,163 @@
|
|||
# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon IonElec BlockWeight BlockCPU AcceptRatio
|
||||
0 -7.9873091892e+00 6.6159584953e+01 -1.5979303081e+01 7.9919938916e+00 3.4889686502e+00 9.9538011926e-01 -2.0463651850e+01 4.9152000000e+08 4.3738765015e+01 8.6409432882e-01
|
||||
1 -7.9873095735e+00 6.6628971978e+01 -1.5978848837e+01 7.9915392639e+00 3.4887367609e+00 9.9538011926e-01 -2.0462965718e+01 4.9152000000e+08 4.3735524547e+01 8.6409335802e-01
|
||||
2 -7.9874321645e+00 6.7384542209e+01 -1.5978727517e+01 7.9912953521e+00 3.4885506150e+00 9.9538011926e-01 -2.0462658251e+01 4.9152000000e+08 4.3735304381e+01 8.6409912923e-01
|
||||
3 -7.9873489110e+00 6.6717219659e+01 -1.5978242869e+01 7.9908939578e+00 3.4887897650e+00 9.9538011926e-01 -2.0462412753e+01 4.9152000000e+08 4.3735325933e+01 8.6409737447e-01
|
||||
4 -7.9872448160e+00 6.6346130357e+01 -1.5977001495e+01 7.9897566787e+00 3.4886991276e+00 9.9538011926e-01 -2.0461080742e+01 4.9152000000e+08 4.3735241412e+01 8.6410295715e-01
|
||||
5 -7.9872093344e+00 6.6160379671e+01 -1.5979414096e+01 7.9922047614e+00 3.4889382524e+00 9.9538011926e-01 -2.0463732467e+01 4.9152000000e+08 4.3735604963e+01 8.6409528588e-01
|
||||
6 -7.9874478368e+00 6.6175697290e+01 -1.5980296806e+01 7.9928489690e+00 3.4890577599e+00 9.9538011926e-01 -2.0464734685e+01 4.9152000000e+08 4.3735264504e+01 8.6408478851e-01
|
||||
7 -7.9873772535e+00 6.6601894132e+01 -1.5978414814e+01 7.9910375601e+00 3.4886951027e+00 9.9538011926e-01 -2.0462490035e+01 4.9152000000e+08 4.3735284815e+01 8.6409857161e-01
|
||||
8 -7.9873098922e+00 6.6342264152e+01 -1.5977789193e+01 7.9904793007e+00 3.4886089051e+00 9.9538011926e-01 -2.0461778217e+01 4.9152000000e+08 4.3735458350e+01 8.6409930318e-01
|
||||
9 -7.9873530257e+00 6.6091707599e+01 -1.5979259788e+01 7.9919067625e+00 3.4886992599e+00 9.9538011926e-01 -2.0463339167e+01 4.9152000000e+08 4.3735416193e+01 8.6409505649e-01
|
||||
10 -7.9871958670e+00 6.6020663020e+01 -1.5978257300e+01 7.9910614331e+00 3.4889256239e+00 9.9538011926e-01 -2.0462563043e+01 4.9152000000e+08 4.3735631730e+01 8.6409570906e-01
|
||||
11 -7.9873697679e+00 6.6466328935e+01 -1.5979041158e+01 7.9916713900e+00 3.4887191388e+00 9.9538011926e-01 -2.0463140416e+01 4.9152000000e+08 4.3735132683e+01 8.6408301714e-01
|
||||
12 -7.9873210561e+00 6.6186393053e+01 -1.5978551586e+01 7.9912305299e+00 3.4887541375e+00 9.9538011926e-01 -2.0462685843e+01 4.9152000000e+08 4.3735388780e+01 8.6410249702e-01
|
||||
13 -7.9873340444e+00 6.6359872435e+01 -1.5978172687e+01 7.9908386429e+00 3.4887494706e+00 9.9538011926e-01 -2.0462302277e+01 4.9152000000e+08 4.3735392032e+01 8.6409477098e-01
|
||||
14 -7.9874113584e+00 6.6474083411e+01 -1.5977694406e+01 7.9902830472e+00 3.4888100444e+00 9.9538011926e-01 -2.0461884569e+01 4.9152000000e+08 4.3735699976e+01 8.6409389869e-01
|
||||
15 -7.9872862943e+00 6.6416182631e+01 -1.5979609665e+01 7.9923233712e+00 3.4888419769e+00 9.9538011926e-01 -2.0463831762e+01 4.9152000000e+08 4.3735371962e+01 8.6409077640e-01
|
||||
16 -7.9871430993e+00 6.6225179321e+01 -1.5978695264e+01 7.9915521643e+00 3.4887793470e+00 9.9538011926e-01 -2.0462854730e+01 4.9152000000e+08 4.3735331843e+01 8.6409963769e-01
|
||||
17 -7.9872153099e+00 6.6135942971e+01 -1.5979234964e+01 7.9920196538e+00 3.4888335397e+00 9.9538011926e-01 -2.0463448623e+01 4.9152000000e+08 4.3735605366e+01 8.6409583910e-01
|
||||
18 -7.9873362160e+00 6.6821479874e+01 -1.5977705517e+01 7.9903693005e+00 3.4888861061e+00 9.9538011926e-01 -2.0461971742e+01 4.9152000000e+08 4.3735540561e+01 8.6409715763e-01
|
||||
19 -7.9873647601e+00 6.6570020160e+01 -1.5977100058e+01 7.9897352983e+00 3.4886421721e+00 9.9538011926e-01 -2.0461122350e+01 4.9152000000e+08 4.3735373685e+01 8.6410823585e-01
|
||||
20 -7.9873015662e+00 6.6501272379e+01 -1.5978857106e+01 7.9915555397e+00 3.4888459544e+00 9.9538011926e-01 -2.0463083180e+01 4.9152000000e+08 4.3735426440e+01 8.6409111040e-01
|
||||
21 -7.9871854444e+00 6.6233140328e+01 -1.5978867178e+01 7.9916817340e+00 3.4886975241e+00 9.9538011926e-01 -2.0462944822e+01 4.9152000000e+08 4.3735606951e+01 8.6409167837e-01
|
||||
22 -7.9874172671e+00 7.2196341463e+01 -1.5977529611e+01 7.9901123438e+00 3.4888298956e+00 9.9538011926e-01 -2.0461739626e+01 4.9152000000e+08 4.3735524742e+01 8.6410422279e-01
|
||||
23 -7.9872851137e+00 6.6315050212e+01 -1.5978656714e+01 7.9913716007e+00 3.4888431181e+00 9.9538011926e-01 -2.0462879952e+01 4.9152000000e+08 4.3735339121e+01 8.6409601542e-01
|
||||
24 -7.9872301154e+00 6.6340834661e+01 -1.5978152919e+01 7.9909228035e+00 3.4887109078e+00 9.9538011926e-01 -2.0462243946e+01 4.9152000000e+08 4.3735328742e+01 8.6410048676e-01
|
||||
25 -7.9876341445e+00 7.2844108755e+01 -1.5978513103e+01 7.9908789582e+00 3.4886975209e+00 9.9538011926e-01 -2.0462590743e+01 4.9152000000e+08 4.3735489203e+01 8.6409204983e-01
|
||||
26 -7.9870508978e+00 6.6788874473e+01 -1.5978459268e+01 7.9914083700e+00 3.4889630683e+00 9.9538011926e-01 -2.0462802455e+01 4.9152000000e+08 4.3735311879e+01 8.6408838213e-01
|
||||
27 -7.9873366693e+00 6.6663509940e+01 -1.5978799010e+01 7.9914623411e+00 3.4888914790e+00 9.9538011926e-01 -2.0463070609e+01 4.9152000000e+08 4.3735263716e+01 8.6409111667e-01
|
||||
28 -7.9874198256e+00 6.8987273592e+01 -1.5977541076e+01 7.9901212501e+00 3.4887478090e+00 9.9538011926e-01 -2.0461669004e+01 4.9152000000e+08 4.3735375898e+01 8.6410304854e-01
|
||||
29 -7.9872267487e+00 6.6443797591e+01 -1.5977407997e+01 7.9901812487e+00 3.4886985240e+00 9.9538011926e-01 -2.0461486641e+01 4.9152000000e+08 4.3735488412e+01 8.6411280162e-01
|
||||
30 -7.9873352584e+00 6.6730859947e+01 -1.5978740866e+01 7.9914056074e+00 3.4890148011e+00 9.9538011926e-01 -2.0463135786e+01 4.9152000000e+08 4.3735271430e+01 8.6408348694e-01
|
||||
31 -7.9875125264e+00 6.7922720622e+01 -1.5979893828e+01 7.9923813019e+00 3.4889804936e+00 9.9538011926e-01 -2.0464254441e+01 4.9152000000e+08 4.3735482846e+01 8.6408937141e-01
|
||||
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109 -7.9873119399e+00 6.6575372234e+01 -1.5979497823e+01 7.9921858827e+00 3.4889107863e+00 9.9538011926e-01 -2.0463788728e+01 4.9152000000e+08 4.3735256897e+01 8.6409422879e-01
|
||||
110 -7.9872225804e+00 6.6410906549e+01 -1.5977293762e+01 7.9900711815e+00 3.4889176349e+00 9.9538011926e-01 -2.0461591516e+01 4.9152000000e+08 4.3735629537e+01 8.6410807410e-01
|
||||
111 -7.9874285279e+00 6.6182510322e+01 -1.5980612502e+01 7.9931839746e+00 3.4888305373e+00 9.9538011926e-01 -2.0464823159e+01 4.9152000000e+08 4.3735267373e+01 8.6407971530e-01
|
||||
112 -7.9871882015e+00 6.6130509897e+01 -1.5978518057e+01 7.9913298555e+00 3.4890036092e+00 9.9538011926e-01 -2.0462901785e+01 4.9152000000e+08 4.3735541467e+01 8.6409479658e-01
|
||||
113 -7.9871980237e+00 6.6084792924e+01 -1.5978759318e+01 7.9915612944e+00 3.4887661493e+00 9.9538011926e-01 -2.0462905587e+01 4.9152000000e+08 4.3735215505e+01 8.6409369642e-01
|
||||
114 -7.9873171245e+00 6.6324380463e+01 -1.5980689126e+01 7.9933720011e+00 3.4889772884e+00 9.9538011926e-01 -2.0465046533e+01 4.9152000000e+08 4.3735452010e+01 8.6408753001e-01
|
||||
115 -7.9872821096e+00 6.7039938179e+01 -1.5979864838e+01 7.9925827281e+00 3.4889531015e+00 9.9538011926e-01 -2.0464198058e+01 4.9152000000e+08 4.3735546320e+01 8.6409011553e-01
|
||||
116 -7.9871908175e+00 6.6292989398e+01 -1.5978130737e+01 7.9909399194e+00 3.4887288451e+00 9.9538011926e-01 -2.0462239701e+01 4.9152000000e+08 4.3735657014e+01 8.6410364075e-01
|
||||
117 -7.9872669386e+00 6.6433429227e+01 -1.5978383976e+01 7.9911170377e+00 3.4889633217e+00 9.9538011926e-01 -2.0462727417e+01 4.9152000000e+08 4.3735412874e+01 8.6410315755e-01
|
||||
118 -7.9873929066e+00 6.6628905098e+01 -1.5978883626e+01 7.9914907193e+00 3.4888845535e+00 9.9538011926e-01 -2.0463148299e+01 4.9152000000e+08 4.3735482148e+01 8.6410263689e-01
|
||||
119 -7.9872570519e+00 6.6634152509e+01 -1.5978773565e+01 7.9915165131e+00 3.4891640244e+00 9.9538011926e-01 -2.0463317709e+01 4.9152000000e+08 4.3735229761e+01 8.6409512719e-01
|
||||
120 -7.9872624873e+00 6.6517845932e+01 -1.5979073811e+01 7.9918113242e+00 3.4887709493e+00 9.9538011926e-01 -2.0463224880e+01 4.9152000000e+08 4.3735343327e+01 8.6409103817e-01
|
||||
121 -7.9873780670e+00 6.6660337221e+01 -1.5978124422e+01 7.9907463547e+00 3.4886486492e+00 9.9538011926e-01 -2.0462153190e+01 4.9152000000e+08 4.3735281071e+01 8.6409523400e-01
|
||||
122 -7.9873699988e+00 6.5951751080e+01 -1.5978645751e+01 7.9912757526e+00 3.4886064770e+00 9.9538011926e-01 -2.0462632348e+01 4.9152000000e+08 4.3735580443e+01 8.6409566040e-01
|
||||
123 -7.9872809385e+00 6.6171428883e+01 -1.5978217482e+01 7.9909365431e+00 3.4888194751e+00 9.9538011926e-01 -2.0462417076e+01 4.9152000000e+08 4.3735274309e+01 8.6409476624e-01
|
||||
124 -7.9871904396e+00 6.6252937356e+01 -1.5978163969e+01 7.9909735296e+00 3.4889317637e+00 9.9538011926e-01 -2.0462475852e+01 4.9152000000e+08 4.3735534242e+01 8.6409760776e-01
|
||||
125 -7.9872994472e+00 6.6128751506e+01 -1.5978687271e+01 7.9913878240e+00 3.4887179817e+00 9.9538011926e-01 -2.0462785372e+01 4.9152000000e+08 4.3735229282e+01 8.6409944780e-01
|
||||
126 -7.9872870526e+00 6.7586086347e+01 -1.5979450737e+01 7.9921636849e+00 3.4887942901e+00 9.9538011926e-01 -2.0463625147e+01 4.9152000000e+08 4.3735679293e+01 8.6410025499e-01
|
||||
127 -7.9874092309e+00 6.6347835045e+01 -1.5978680685e+01 7.9912714542e+00 3.4887466128e+00 9.9538011926e-01 -2.0462807417e+01 4.9152000000e+08 4.3735442543e+01 8.6410006697e-01
|
||||
128 -7.9873685850e+00 6.6374059262e+01 -1.5977926926e+01 7.9905583406e+00 3.4885736968e+00 9.9538011926e-01 -2.0461880742e+01 4.9152000000e+08 4.3735145067e+01 8.6409718577e-01
|
||||
129 -7.9873002825e+00 6.6462419534e+01 -1.5979297571e+01 7.9919972883e+00 3.4888715615e+00 9.9538011926e-01 -2.0463549252e+01 4.9152000000e+08 4.3735307715e+01 8.6410111491e-01
|
||||
130 -7.9873696521e+00 6.6508978138e+01 -1.5979412571e+01 7.9920429192e+00 3.4889006990e+00 9.9538011926e-01 -2.0463693390e+01 4.9152000000e+08 4.3735436425e+01 8.6408587748e-01
|
||||
131 -7.9873513703e+00 6.6286891399e+01 -1.5978193200e+01 7.9908418301e+00 3.4886462065e+00 9.9538011926e-01 -2.0462219526e+01 4.9152000000e+08 4.3735156456e+01 8.6409908600e-01
|
||||
132 -7.9872873108e+00 6.6184858886e+01 -1.5977404335e+01 7.9901170245e+00 3.4886920569e+00 9.9538011926e-01 -2.0461476511e+01 4.9152000000e+08 4.3735401724e+01 8.6410187361e-01
|
||||
133 -7.9872234542e+00 6.6410648523e+01 -1.5977420272e+01 7.9901968175e+00 3.4887083752e+00 9.9538011926e-01 -2.0461508766e+01 4.9152000000e+08 4.3735547594e+01 8.6410050947e-01
|
||||
134 -7.9873031462e+00 6.6402299170e+01 -1.5980259496e+01 7.9929563502e+00 3.4889890748e+00 9.9538011926e-01 -2.0464628690e+01 4.9152000000e+08 4.3735588297e+01 8.6407662879e-01
|
||||
135 -7.9874132989e+00 6.6275647048e+01 -1.5978747755e+01 7.9913344557e+00 3.4888851896e+00 9.9538011926e-01 -2.0463013064e+01 4.9152000000e+08 4.3735394012e+01 8.6409300927e-01
|
||||
136 -7.9876354043e+00 7.0085519707e+01 -1.5979821353e+01 7.9921859490e+00 3.4887555757e+00 9.9538011926e-01 -2.0463957048e+01 4.9152000000e+08 4.3735387407e+01 8.6408656158e-01
|
||||
137 -7.9871717971e+00 6.6514500376e+01 -1.5980193475e+01 7.9930216777e+00 3.4890563724e+00 9.9538011926e-01 -2.0464629966e+01 4.9152000000e+08 4.3735540295e+01 8.6408358222e-01
|
||||
138 -7.9873183169e+00 6.5890444990e+01 -1.5977813866e+01 7.9904955494e+00 3.4888263890e+00 9.9538011926e-01 -2.0462020375e+01 4.9152000000e+08 4.3735622758e+01 8.6409444207e-01
|
||||
139 -7.9874353385e+00 6.6201497942e+01 -1.5978194168e+01 7.9907588293e+00 3.4888733030e+00 9.9538011926e-01 -2.0462447590e+01 4.9152000000e+08 4.3735397112e+01 8.6408757409e-01
|
||||
140 -7.9873622668e+00 6.7863952836e+01 -1.5978860528e+01 7.9914982610e+00 3.4887547197e+00 9.9538011926e-01 -2.0462995367e+01 4.9152000000e+08 4.3735179892e+01 8.6410064833e-01
|
||||
141 -7.9872303810e+00 6.6207195290e+01 -1.5977852112e+01 7.9906217308e+00 3.4891104041e+00 9.9538011926e-01 -2.0462342635e+01 4.9152000000e+08 4.3735348438e+01 8.6408865560e-01
|
||||
142 -7.9874526489e+00 6.7451112395e+01 -1.5977944656e+01 7.9904920066e+00 3.4885943509e+00 9.9538011926e-01 -2.0461919126e+01 4.9152000000e+08 4.3735575578e+01 8.6410655009e-01
|
||||
143 -7.9872999764e+00 6.6825716337e+01 -1.5978760204e+01 7.9914602273e+00 3.4889778451e+00 9.9538011926e-01 -2.0463118168e+01 4.9152000000e+08 4.3735407349e+01 8.6408983154e-01
|
||||
144 -7.9871828863e+00 6.6102260191e+01 -1.5978212558e+01 7.9910296718e+00 3.4886692178e+00 9.9538011926e-01 -2.0462261895e+01 4.9152000000e+08 4.3735509970e+01 8.6409437680e-01
|
||||
145 -7.9873755496e+00 6.6160156034e+01 -1.5976889392e+01 7.9895138423e+00 3.4886507223e+00 9.9538011926e-01 -2.0460920233e+01 4.9152000000e+08 4.3735447223e+01 8.6410578257e-01
|
||||
146 -7.9874086421e+00 6.6145663085e+01 -1.5980115544e+01 7.9927069017e+00 3.4888650967e+00 9.9538011926e-01 -2.0464360760e+01 4.9152000000e+08 4.3735160864e+01 8.6409815335e-01
|
||||
147 -7.9871280628e+00 6.5964678526e+01 -1.5979576938e+01 7.9924488755e+00 3.4889009942e+00 9.9538011926e-01 -2.0463858052e+01 4.9152000000e+08 4.3735483984e+01 8.6409019131e-01
|
||||
148 -7.9874054878e+00 6.6447950073e+01 -1.5977370105e+01 7.9899646171e+00 3.4887923544e+00 9.9538011926e-01 -2.0461542578e+01 4.9152000000e+08 4.3735344074e+01 8.6409407959e-01
|
||||
149 -7.9878869846e+00 7.3066554730e+01 -1.5980135964e+01 7.9922489797e+00 3.4888456685e+00 9.9538011926e-01 -2.0464361752e+01 4.9152000000e+08 4.3735265571e+01 8.6409621785e-01
|
||||
150 -7.9872601855e+00 6.6055990477e+01 -1.5977538613e+01 7.9902784276e+00 3.4887292418e+00 9.9538011926e-01 -2.0461647974e+01 4.9152000000e+08 4.3735446477e+01 8.6409876539e-01
|
||||
151 -7.9872365703e+00 6.6099137640e+01 -1.5979078809e+01 7.9918422392e+00 3.4889918090e+00 9.9538011926e-01 -2.0463450738e+01 4.9152000000e+08 4.3735419569e+01 8.6408787537e-01
|
||||
152 -7.9873569283e+00 6.6468529829e+01 -1.5978717656e+01 7.9913607281e+00 3.4888861607e+00 9.9538011926e-01 -2.0462983936e+01 4.9152000000e+08 4.3735425543e+01 8.6409314016e-01
|
||||
153 -7.9874076320e+00 6.6484345020e+01 -1.5977390693e+01 7.9899830611e+00 3.4885831704e+00 9.9538011926e-01 -2.0461353983e+01 4.9152000000e+08 4.3735551273e+01 8.6410434282e-01
|
||||
154 -7.9872615151e+00 6.6231650146e+01 -1.5979315880e+01 7.9920543646e+00 3.4888736886e+00 9.9538011926e-01 -2.0463569688e+01 4.9152000000e+08 4.3735316195e+01 8.6409130995e-01
|
||||
155 -7.9871397364e+00 6.5924287440e+01 -1.5978307769e+01 7.9911680327e+00 3.4888277160e+00 9.9538011926e-01 -2.0462515604e+01 4.9152000000e+08 4.3735411492e+01 8.6410150791e-01
|
||||
156 -7.9872860902e+00 6.6240922765e+01 -1.5979453602e+01 7.9921675123e+00 3.4889165588e+00 9.9538011926e-01 -2.0463750281e+01 4.9152000000e+08 4.3735522739e+01 8.6409065179e-01
|
||||
157 -7.9873269671e+00 6.6438536847e+01 -1.5977465476e+01 7.9901385087e+00 3.4889897826e+00 9.9538011926e-01 -2.0461835378e+01 4.9152000000e+08 4.3735331372e+01 8.6408947618e-01
|
||||
158 -7.9872136327e+00 6.6344642695e+01 -1.5978385333e+01 7.9911717002e+00 3.4888687666e+00 9.9538011926e-01 -2.0462634219e+01 4.9152000000e+08 4.3735546256e+01 8.6409090508e-01
|
||||
159 -7.9873680267e+00 6.6125739345e+01 -1.5978721721e+01 7.9913536945e+00 3.4887918315e+00 9.9538011926e-01 -2.0462893672e+01 4.9152000000e+08 4.3735372746e+01 8.6409859195e-01
|
||||
160 -7.9875021544e+00 6.6809223311e+01 -1.5977983170e+01 7.9904810154e+00 3.4887301575e+00 9.9538011926e-01 -2.0462093447e+01 4.9152000000e+08 4.3735525202e+01 8.6409936693e-01
|
||||
161 -7.9874440705e+00 6.6422945358e+01 -1.5977605314e+01 7.9901612437e+00 3.4886095437e+00 9.9538011926e-01 -2.0461594977e+01 4.9152000000e+08 4.3735507619e+01 8.6409837392e-01
|
||||
|
|
@ -0,0 +1,311 @@
|
|||
Input file(s): vmc_long_noj.in.xml
|
||||
|
||||
=====================================================
|
||||
QMCPACK 3.4.0
|
||||
|
||||
(c) Copyright 2003- QMCPACK developers
|
||||
|
||||
Please cite:
|
||||
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
|
||||
https://doi.org/10.1088/1361-648X/aab9c3
|
||||
|
||||
Git branch: HEAD
|
||||
Last git commit: ea23ca60d73178e72bd4639677282e070a3be112-dirty
|
||||
Last git commit date: Tue Jun 26 14:08:17 2018 -0500
|
||||
Last git commit subject: New Converged Pyscf references for FeCO6
|
||||
=====================================================
|
||||
Global options
|
||||
|
||||
MPI Nodes = 1
|
||||
MPI Nodes per group = 1
|
||||
MPI Group ID = 0
|
||||
OMP_NUM_THREADS = 16
|
||||
|
||||
Precision used in this calculation, see definitions in the manual:
|
||||
Base precision = double
|
||||
Full precision = double
|
||||
|
||||
Input XML = vmc_long_noj.in.xml
|
||||
|
||||
Project = vmc_long_noj
|
||||
date = 2018-07-05 09:20:50 CDT
|
||||
host = beboplogin2
|
||||
|
||||
Random Number
|
||||
-------------
|
||||
Offset for the random number seeds based on time: 322
|
||||
|
||||
Range of prime numbers to use as seeds over processors and threads = 2143-2287
|
||||
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: ion0
|
||||
All the species have the same mass 1
|
||||
Particle set size: 2
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: e
|
||||
All the species have the same mass 1
|
||||
Particle set size: 4
|
||||
|
||||
Wavefunction setup:
|
||||
-------------------
|
||||
Name: psi0
|
||||
LCAO: SoaAtomicBasisSet<MultiQuintic,0>
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
|
||||
Distance table for dissimilar particles (A-B):
|
||||
source: ion0 target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
Reading BasisSet from HDF5 file:../LiH-QP.orbs.h5
|
||||
<input node="atomicBasisSet" name="Gaussian" Morder="gaussian" angular="cartesian" elementType="Li" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for Li
|
||||
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 0 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 1 0 0
|
||||
R(n,l,m,s) 10 1 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 2 0 0
|
||||
R(n,l,m,s) 13 2 0 0
|
||||
R(n,l,m,s) 14 2 0 0
|
||||
R(n,l,m,s) 15 3 0 0
|
||||
R(n,l,m,s) 16 3 0 0
|
||||
R(n,l,m,s) 17 3 0 0
|
||||
R(n,l,m,s) 18 4 0 0
|
||||
R(n,l,m,s) 19 4 0 0
|
||||
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 15 cartesian gaussian orbitals for l= 4
|
||||
Adding 15 cartesian gaussian orbitals for l= 4
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 20
|
||||
Basis size = 105
|
||||
|
||||
<input node="atomicBasisSet" name="Gaussian" Morder="gaussian" angular="cartesian" elementType="H" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for H
|
||||
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 2 0 0
|
||||
R(n,l,m,s) 10 2 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 3 0 0
|
||||
R(n,l,m,s) 13 3 0 0
|
||||
R(n,l,m,s) 14 4 0 0
|
||||
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 15 cartesian gaussian orbitals for l= 4
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 15
|
||||
Basis size = 70
|
||||
|
||||
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Creating a determinant updet group=0 sposet=updet
|
||||
Reusing a SPO set updet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
Creating a determinant downdet group=1 sposet=downdet
|
||||
Reusing a SPO set downdet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
FermionWF = SlaterDet
|
||||
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: ion0
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named IonIon
|
||||
QMCHamiltonian::addOperator IonElec to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named IonElec
|
||||
|
||||
QMCHamiltonian::add2WalkerProperty added
|
||||
4 to P::PropertyList
|
||||
0 to P::Collectables
|
||||
starting Index of the observables in P::PropertyList = 9
|
||||
ParticleSetPool::randomize
|
||||
<init source="ion0" target="e">
|
||||
</init>
|
||||
Initialization Execution time = 0.07084 secs
|
||||
=========================================================
|
||||
Summary of QMC systems
|
||||
=========================================================
|
||||
ParticleSetPool has:
|
||||
|
||||
ParticleSet e : 0 2 4
|
||||
|
||||
4
|
||||
|
||||
u -7.7122328214e-01 -3.8976025424e-01 8.4065428336e-01
|
||||
u 1.5699534756e-01 3.7789617461e-02 1.1947060042e+00
|
||||
d -9.6166517895e-02 2.7468652890e-01 -1.1699133910e+00
|
||||
d -6.6261536377e-01 -9.3480239760e-01 2.6391128329e+00
|
||||
|
||||
ParticleSet ion0 : 0 1 2
|
||||
|
||||
2
|
||||
|
||||
Li 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
|
||||
H 0.0000000000e+00 0.0000000000e+00 3.0139239693e+00
|
||||
|
||||
Hamiltonian h0
|
||||
Kinetic Kinetic energy
|
||||
ElecElec CoulombAA source/target e
|
||||
|
||||
IonIon CoulombAA source/target ion0
|
||||
|
||||
IonElec CoulombAB source=ion0
|
||||
|
||||
|
||||
=========================================================
|
||||
Start VMCSingleOMP
|
||||
File Root vmc_long_noj.s000 append = no
|
||||
=========================================================
|
||||
Adding 16 walkers to 0 existing sets
|
||||
Total number of walkers: 1.6000000000e+01
|
||||
Total weight: 1.6000000000e+01
|
||||
Resetting Properties of the walkers 1 x 13
|
||||
|
||||
<vmc function="put">
|
||||
qmc_counter=0 my_counter=0
|
||||
time step = 1.0000000000e-01
|
||||
blocks = 200
|
||||
steps = 30000
|
||||
substeps = 3
|
||||
current = 0
|
||||
target samples = 1.6000000000e+04
|
||||
walkers/mpi = 16
|
||||
|
||||
stepsbetweensamples = 6000
|
||||
<parameter name="blocks" condition="int">200</parameter>
|
||||
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
||||
<parameter name="check_properties" condition="int">100</parameter>
|
||||
<parameter name="checkproperties" condition="int">100</parameter>
|
||||
<parameter name="current" condition="int">0</parameter>
|
||||
<parameter name="dmcwalkersperthread" condition="real">1.0000000000e+03</parameter>
|
||||
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
||||
<parameter name="record_configs" condition="int">0</parameter>
|
||||
<parameter name="record_walkers" condition="int">6000</parameter>
|
||||
<parameter name="recordconfigs" condition="int">0</parameter>
|
||||
<parameter name="recordwalkers" condition="int">6000</parameter>
|
||||
<parameter name="rewind" condition="int">0</parameter>
|
||||
<parameter name="samples" condition="real">1.6000000000e+04</parameter>
|
||||
<parameter name="samplesperthread" condition="real">1.0000000000e+03</parameter>
|
||||
<parameter name="steps" condition="int">30000</parameter>
|
||||
<parameter name="stepsbetweensamples" condition="int">6000</parameter>
|
||||
<parameter name="store_configs" condition="int">0</parameter>
|
||||
<parameter name="storeconfigs" condition="int">0</parameter>
|
||||
<parameter name="sub_steps" condition="int">3</parameter>
|
||||
<parameter name="substeps" condition="int">3</parameter>
|
||||
<parameter name="tau" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="time_step" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="timestep" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="use_drift" condition="string">yes</parameter>
|
||||
<parameter name="usedrift" condition="string">yes</parameter>
|
||||
<parameter name="walkers" condition="int">16</parameter>
|
||||
<parameter name="warmup_steps" condition="int">50</parameter>
|
||||
<parameter name="warmupsteps" condition="int">50</parameter>
|
||||
DumpConfig==false Nothing (configurations, state) will be saved.
|
||||
Walker Samples are dumped every 6000 steps.
|
||||
</vmc>
|
||||
Adding a default LocalEnergyEstimator for the MainEstimator
|
||||
CloneManager::makeClones makes 16 clones for W/Psi/H.
|
||||
Cloning methods for both Psi and H are used
|
||||
===== Memory Usage before cloning =====
|
||||
Available memory on node 0, free + buffers : 119476 MB
|
||||
Memory footprint by rank 0 on node 0 : 62 MB
|
||||
==================================================
|
||||
===== Memory Usage after cloning =====
|
||||
Available memory on node 0, free + buffers : 119470 MB
|
||||
Memory footprint by rank 0 on node 0 : 66 MB
|
||||
==================================================
|
||||
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
||||
|
||||
Using Particle by Particle moves
|
||||
Walker moves with drift
|
||||
Total Sample Size =16000
|
||||
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
||||
===== Memory Usage after the buffer registration =====
|
||||
Available memory on node 0, free + buffers : 119472 MB
|
||||
Memory footprint by rank 0 on node 0 : 75 MB
|
||||
==================================================
|
||||
Anonymous Buffer size per walker : 768 Bytes.
|
||||
MEMORY increase 0 MB VMCSingleOMP::resetRun
|
||||
====================================================
|
||||
SimpleFixedNodeBranch::finalize after a VMC block
|
||||
QMC counter = 0
|
||||
time step = 0.1
|
||||
reference energy = -8.20574
|
||||
reference variance = 2.97052
|
||||
====================================================
|
||||
QMC Execution time = 3.0514e+02 secs
|
||||
Total Execution time = 3.0514e+02 secs
|
||||
|
||||
=========================================================
|
||||
A new xml input file : vmc_long_noj.s000.cont.xml
|
||||
|
|
@ -0,0 +1,201 @@
|
|||
# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon IonElec BlockWeight BlockCPU AcceptRatio
|
||||
0 -7.9825479214e+00 6.5822234023e+01 -1.6018566265e+01 8.0360183432e+00 3.4901710920e+00 9.9538011926e-01 -2.0504117476e+01 4.8000000000e+05 1.4741379619e+00 8.6391440972e-01
|
||||
1 -7.9904118755e+00 6.6059879563e+01 -1.6011097630e+01 8.0206857540e+00 3.4912641655e+00 9.9538011926e-01 -2.0497741914e+01 4.8000000000e+05 1.4473088682e+00 8.6386111111e-01
|
||||
2 -7.9865150734e+00 6.5525260232e+01 -1.5951021631e+01 7.9645065581e+00 3.4815753299e+00 9.9538011926e-01 -2.0427977081e+01 4.8000000000e+05 1.4606384635e+00 8.6432673611e-01
|
||||
3 -7.9873928598e+00 6.5799384857e+01 -1.5971976304e+01 7.9845834439e+00 3.4856229533e+00 9.9538011926e-01 -2.0452979376e+01 4.8000000000e+05 1.4518062919e+00 8.6435555556e-01
|
||||
4 -7.9894938856e+00 6.5506442971e+01 -1.5958244342e+01 7.9687504567e+00 3.4863880142e+00 9.9538011926e-01 -2.0440012476e+01 4.8000000000e+05 1.4598675817e+00 8.6416197917e-01
|
||||
5 -7.9824806636e+00 6.5899344355e+01 -1.6026878943e+01 8.0443982790e+00 3.4977877136e+00 9.9538011926e-01 -2.0520046775e+01 4.8000000000e+05 1.4635754079e+00 8.6397031250e-01
|
||||
6 -7.9904625816e+00 6.5563501820e+01 -1.6005260727e+01 8.0147981450e+00 3.4869788339e+00 9.9538011926e-01 -2.0487619680e+01 4.8000000000e+05 1.4626743793e+00 8.6410451389e-01
|
||||
7 -7.9899752206e+00 6.5642274085e+01 -1.5947461605e+01 7.9574863846e+00 3.4858330407e+00 9.9538011926e-01 -2.0428674765e+01 4.8000000000e+05 1.4650434405e+00 8.6441857639e-01
|
||||
8 -7.9870353840e+00 6.5778567893e+01 -1.5986450095e+01 7.9994147105e+00 3.4872017881e+00 9.9538011926e-01 -2.0469032002e+01 4.8000000000e+05 1.4650620371e+00 8.6443993056e-01
|
||||
9 -7.9895135478e+00 6.5624969775e+01 -1.5994898215e+01 8.0053846675e+00 3.4918984471e+00 9.9538011926e-01 -2.0482176782e+01 4.8000000000e+05 1.4653452039e+00 8.6433836806e-01
|
||||
10 -7.9837356879e+00 6.5526363449e+01 -1.5979116650e+01 7.9953809620e+00 3.4873068562e+00 9.9538011926e-01 -2.0461803625e+01 4.8000000000e+05 1.4653159231e+00 8.6398038194e-01
|
||||
11 -7.9843209189e+00 6.5471189638e+01 -1.5958521520e+01 7.9742006013e+00 3.4937735350e+00 9.9538011926e-01 -2.0447675174e+01 4.8000000000e+05 1.4658107609e+00 8.6380399306e-01
|
||||
12 -7.9879204998e+00 6.5835880916e+01 -1.5954328369e+01 7.9664078687e+00 3.4870360633e+00 9.9538011926e-01 -2.0436744551e+01 4.8000000000e+05 1.4655338973e+00 8.6409357639e-01
|
||||
13 -7.9872980273e+00 6.5573170283e+01 -1.5995389976e+01 8.0080919484e+00 3.4909549759e+00 9.9538011926e-01 -2.0481725071e+01 4.8000000000e+05 1.4662284255e+00 8.6400868056e-01
|
||||
14 -7.9854689195e+00 6.5620097253e+01 -1.5952380077e+01 7.9669111577e+00 3.4928933138e+00 9.9538011926e-01 -2.0440653510e+01 4.8000000000e+05 1.4643811733e+00 8.6397864583e-01
|
||||
15 -7.9883534729e+00 6.5487195702e+01 -1.6002852555e+01 8.0144990819e+00 3.4947444415e+00 9.9538011926e-01 -2.0492977116e+01 4.8000000000e+05 1.4647804350e+00 8.6368107639e-01
|
||||
16 -7.9854114838e+00 6.5592492256e+01 -1.6027342823e+01 8.0419313392e+00 3.4967426732e+00 9.9538011926e-01 -2.0519465615e+01 4.8000000000e+05 1.4635996073e+00 8.6337239583e-01
|
||||
17 -7.9899129035e+00 6.5515499468e+01 -1.5979739767e+01 7.9898268635e+00 3.4874058522e+00 9.9538011926e-01 -2.0462525738e+01 4.8000000000e+05 1.4649519026e+00 8.6399826389e-01
|
||||
18 -7.9857255583e+00 6.5596196033e+01 -1.5978704925e+01 7.9929793663e+00 3.4895769481e+00 9.9538011926e-01 -2.0463661992e+01 4.8000000000e+05 1.4599335343e+00 8.6378697917e-01
|
||||
19 -7.9854545904e+00 6.5587040335e+01 -1.5948263339e+01 7.9628087487e+00 3.4908511303e+00 9.9538011926e-01 -2.0434494589e+01 4.8000000000e+05 1.4584749192e+00 8.6405520833e-01
|
||||
20 -7.9843388662e+00 6.5585999396e+01 -1.6000346933e+01 8.0160080665e+00 3.4886922843e+00 9.9538011926e-01 -2.0484419336e+01 4.8000000000e+05 1.4600127786e+00 8.6394392361e-01
|
||||
21 -7.9870945994e+00 6.5604333653e+01 -1.5984274009e+01 7.9971794100e+00 3.4896188682e+00 9.9538011926e-01 -2.0469272997e+01 4.8000000000e+05 1.4634037614e+00 8.6407864583e-01
|
||||
22 -7.9897618385e+00 6.5621913124e+01 -1.5986222653e+01 7.9964608150e+00 3.4901096718e+00 9.9538011926e-01 -2.0471712445e+01 4.8000000000e+05 1.4626643956e+00 8.6406510417e-01
|
||||
23 -7.9817714781e+00 6.5616980734e+01 -1.5998128982e+01 8.0163575037e+00 3.4939072925e+00 9.9538011926e-01 -2.0487416394e+01 4.8000000000e+05 1.4584377408e+00 8.6399739583e-01
|
||||
24 -7.9911475839e+00 6.6101227798e+01 -1.5926922300e+01 7.9357747163e+00 3.4886173487e+00 9.9538011926e-01 -2.0410919768e+01 4.8000000000e+05 1.4571477622e+00 8.6408559028e-01
|
||||
25 -7.9899820037e+00 6.5537163963e+01 -1.5964020558e+01 7.9740385542e+00 3.4859665593e+00 9.9538011926e-01 -2.0445367237e+01 4.8000000000e+05 1.4589334726e+00 8.6404131944e-01
|
||||
26 -7.9908644192e+00 6.5991058395e+01 -1.6036513105e+01 8.0456486858e+00 3.4866555709e+00 9.9538011926e-01 -2.0518548795e+01 4.8000000000e+05 1.4584286660e+00 8.6384097222e-01
|
||||
27 -7.9867455483e+00 6.5642505079e+01 -1.6014519689e+01 8.0277741406e+00 3.4875146160e+00 9.9538011926e-01 -2.0497414424e+01 4.8000000000e+05 1.4638326913e+00 8.6392743056e-01
|
||||
28 -7.9844191449e+00 6.5875503782e+01 -1.6029442635e+01 8.0450234896e+00 3.4857961376e+00 9.9538011926e-01 -2.0510618891e+01 4.8000000000e+05 1.4634249955e+00 8.6405486111e-01
|
||||
29 -7.9818747298e+00 6.5466412326e+01 -1.5985726854e+01 8.0038521240e+00 3.4959634329e+00 9.9538011926e-01 -2.0477070406e+01 4.8000000000e+05 1.4621190280e+00 8.6388611111e-01
|
||||
30 -7.9877859341e+00 6.5841974722e+01 -1.5984076793e+01 7.9962908586e+00 3.4934906716e+00 9.9538011926e-01 -2.0472947584e+01 4.8000000000e+05 1.4628773332e+00 8.6419288194e-01
|
||||
31 -7.9807256837e+00 6.5517037899e+01 -1.5906691534e+01 7.9259658507e+00 3.4845957541e+00 9.9538011926e-01 -2.0386667408e+01 4.8000000000e+05 1.4628883153e+00 8.6445520833e-01
|
||||
32 -7.9894345292e+00 6.5613882142e+01 -1.5980074807e+01 7.9906402777e+00 3.4854391842e+00 9.9538011926e-01 -2.0460894110e+01 4.8000000000e+05 1.4640725851e+00 8.6396006944e-01
|
||||
33 -7.9837020593e+00 7.4225475359e+01 -1.5954957961e+01 7.9712559020e+00 3.4893902813e+00 9.9538011926e-01 -2.0439728362e+01 4.8000000000e+05 1.4612658918e+00 8.6422812500e-01
|
||||
34 -7.9877685333e+00 6.5495846846e+01 -1.5991096870e+01 8.0033283371e+00 3.4884575241e+00 9.9538011926e-01 -2.0474934514e+01 4.8000000000e+05 1.4624082744e+00 8.6409357639e-01
|
||||
35 -7.9818721885e+00 6.6276223745e+01 -1.6019938882e+01 8.0380666939e+00 3.4961696773e+00 9.9538011926e-01 -2.0511488679e+01 4.8000000000e+05 1.4619596899e+00 8.6391562500e-01
|
||||
36 -7.9861215408e+00 6.5958449311e+01 -1.6008874065e+01 8.0227525243e+00 3.4889439283e+00 9.9538011926e-01 -2.0493198113e+01 4.8000000000e+05 1.4622288197e+00 8.6413802083e-01
|
||||
37 -7.9854665415e+00 6.5849493256e+01 -1.5985742415e+01 8.0002758731e+00 3.4852822809e+00 9.9538011926e-01 -2.0466404815e+01 4.8000000000e+05 1.4615924656e+00 8.6427430556e-01
|
||||
38 -7.9887723398e+00 6.5518588034e+01 -1.5992178969e+01 8.0034066288e+00 3.4870605568e+00 9.9538011926e-01 -2.0474619645e+01 4.8000000000e+05 1.4628226608e+00 8.6403611111e-01
|
||||
39 -7.9889642645e+00 6.5417993001e+01 -1.5964248397e+01 7.9752841323e+00 3.4882047036e+00 9.9538011926e-01 -2.0447833220e+01 4.8000000000e+05 1.4623378813e+00 8.6423402778e-01
|
||||
40 -7.9845978246e+00 6.5611695906e+01 -1.5982705284e+01 7.9981074591e+00 3.4924875400e+00 9.9538011926e-01 -2.0470572943e+01 4.8000000000e+05 1.4619954228e+00 8.6409079861e-01
|
||||
41 -7.9869990174e+00 6.5527950525e+01 -1.6004634143e+01 8.0176351257e+00 3.4929024010e+00 9.9538011926e-01 -2.0492916663e+01 4.8000000000e+05 1.4619701803e+00 8.6382118056e-01
|
||||
42 -7.9878094217e+00 6.5649330295e+01 -1.5933696614e+01 7.9458871920e+00 3.4822437456e+00 9.9538011926e-01 -2.0411320479e+01 4.8000000000e+05 1.4621790051e+00 8.6426215278e-01
|
||||
43 -7.9904205855e+00 6.5595453639e+01 -1.6031612514e+01 8.0411919281e+00 3.4845943105e+00 9.9538011926e-01 -2.0511586943e+01 4.8000000000e+05 1.4627885371e+00 8.6406631944e-01
|
||||
44 -7.9850761048e+00 6.5603408664e+01 -1.6005930187e+01 8.0208540820e+00 3.4943574003e+00 9.9538011926e-01 -2.0495667706e+01 4.8000000000e+05 1.4625711292e+00 8.6418090278e-01
|
||||
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|
||||
199 -7.9863152581e+00 6.5705391281e+01 -1.5960198312e+01 7.9738830544e+00 3.4866300046e+00 9.9538011926e-01 -2.0442208436e+01 4.8000000000e+05 1.4633405507e+00 8.6408489583e-01
|
||||
|
|
@ -0,0 +1,311 @@
|
|||
Input file(s): vmc_short_noj.in.xml
|
||||
|
||||
=====================================================
|
||||
QMCPACK 3.4.0
|
||||
|
||||
(c) Copyright 2003- QMCPACK developers
|
||||
|
||||
Please cite:
|
||||
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
|
||||
https://doi.org/10.1088/1361-648X/aab9c3
|
||||
|
||||
Git branch: HEAD
|
||||
Last git commit: ea23ca60d73178e72bd4639677282e070a3be112-dirty
|
||||
Last git commit date: Tue Jun 26 14:08:17 2018 -0500
|
||||
Last git commit subject: New Converged Pyscf references for FeCO6
|
||||
=====================================================
|
||||
Global options
|
||||
|
||||
MPI Nodes = 1
|
||||
MPI Nodes per group = 1
|
||||
MPI Group ID = 0
|
||||
OMP_NUM_THREADS = 16
|
||||
|
||||
Precision used in this calculation, see definitions in the manual:
|
||||
Base precision = double
|
||||
Full precision = double
|
||||
|
||||
Input XML = vmc_short_noj.in.xml
|
||||
|
||||
Project = vmc_short_noj
|
||||
date = 2018-07-05 09:17:25 CDT
|
||||
host = beboplogin2
|
||||
|
||||
Random Number
|
||||
-------------
|
||||
Offset for the random number seeds based on time: 117
|
||||
|
||||
Range of prime numbers to use as seeds over processors and threads = 653-761
|
||||
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: ion0
|
||||
All the species have the same mass 1
|
||||
Particle set size: 2
|
||||
|
||||
Particle Set
|
||||
------------
|
||||
Name: e
|
||||
All the species have the same mass 1
|
||||
Particle set size: 4
|
||||
|
||||
Wavefunction setup:
|
||||
-------------------
|
||||
Name: psi0
|
||||
LCAO: SoaAtomicBasisSet<MultiQuintic,0>
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
|
||||
Distance table for dissimilar particles (A-B):
|
||||
source: ion0 target: e
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
Reading BasisSet from HDF5 file:../LiH-QP.orbs.h5
|
||||
<input node="atomicBasisSet" name="Gaussian" Morder="gaussian" angular="cartesian" elementType="Li" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for Li
|
||||
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 0 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 1 0 0
|
||||
R(n,l,m,s) 10 1 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 2 0 0
|
||||
R(n,l,m,s) 13 2 0 0
|
||||
R(n,l,m,s) 14 2 0 0
|
||||
R(n,l,m,s) 15 3 0 0
|
||||
R(n,l,m,s) 16 3 0 0
|
||||
R(n,l,m,s) 17 3 0 0
|
||||
R(n,l,m,s) 18 4 0 0
|
||||
R(n,l,m,s) 19 4 0 0
|
||||
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 15 cartesian gaussian orbitals for l= 4
|
||||
Adding 15 cartesian gaussian orbitals for l= 4
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 20
|
||||
Basis size = 105
|
||||
|
||||
<input node="atomicBasisSet" name="Gaussian" Morder="gaussian" angular="cartesian" elementType="H" normalized="no" basisType="Numerical" addSign="0" />
|
||||
AO BasisSet for H
|
||||
Angular momentum expanded in cartesian functions x^lx y^ly z^lz according to Gamess
|
||||
Grid is created by the input paremters in h5
|
||||
Using log grid ri = 1e-06 rf = 100 npts = 1001
|
||||
R(n,l,m,s) 0 0 0 0
|
||||
R(n,l,m,s) 1 0 0 0
|
||||
R(n,l,m,s) 2 0 0 0
|
||||
R(n,l,m,s) 3 0 0 0
|
||||
R(n,l,m,s) 4 0 0 0
|
||||
R(n,l,m,s) 5 1 0 0
|
||||
R(n,l,m,s) 6 1 0 0
|
||||
R(n,l,m,s) 7 1 0 0
|
||||
R(n,l,m,s) 8 1 0 0
|
||||
R(n,l,m,s) 9 2 0 0
|
||||
R(n,l,m,s) 10 2 0 0
|
||||
R(n,l,m,s) 11 2 0 0
|
||||
R(n,l,m,s) 12 3 0 0
|
||||
R(n,l,m,s) 13 3 0 0
|
||||
R(n,l,m,s) 14 4 0 0
|
||||
Expanding Ylm (angular function) according to Gamess using cartesian gaussians
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 1 cartesian gaussian orbitals for l= 0
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 3 cartesian gaussian orbitals for l= 1
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 6 cartesian gaussian orbitals for l= 2
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 10 cartesian gaussian orbitals for l= 3
|
||||
Adding 15 cartesian gaussian orbitals for l= 4
|
||||
Maximum Angular Momentum = 4
|
||||
Number of Radial functors = 15
|
||||
Basis size = 70
|
||||
|
||||
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
|
||||
Building SPOSet '' with '' basis set.
|
||||
Creating a determinant updet group=0 sposet=updet
|
||||
Reusing a SPO set updet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
Creating a determinant downdet group=1 sposet=downdet
|
||||
Reusing a SPO set downdet
|
||||
Using DiracDeterminantBase
|
||||
|
||||
FermionWF = SlaterDet
|
||||
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
|
||||
|
||||
Distance table for similar particles (A-A):
|
||||
source/target: ion0
|
||||
Using structure-of-arrays (SoA) data layout
|
||||
Distance computations use open boundary conditions in 3D.
|
||||
|
||||
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named IonIon
|
||||
QMCHamiltonian::addOperator IonElec to H, physical Hamiltonian
|
||||
QMCHamiltonian::addOperatorType added type coulomb named IonElec
|
||||
|
||||
QMCHamiltonian::add2WalkerProperty added
|
||||
4 to P::PropertyList
|
||||
0 to P::Collectables
|
||||
starting Index of the observables in P::PropertyList = 9
|
||||
ParticleSetPool::randomize
|
||||
<init source="ion0" target="e">
|
||||
</init>
|
||||
Initialization Execution time = 0.04869 secs
|
||||
=========================================================
|
||||
Summary of QMC systems
|
||||
=========================================================
|
||||
ParticleSetPool has:
|
||||
|
||||
ParticleSet e : 0 2 4
|
||||
|
||||
4
|
||||
|
||||
u 1.9488242289e-02 2.5700961053e-01 -1.1776944847e+00
|
||||
u 9.1151412435e-01 -2.0205398219e-02 7.8875330352e-01
|
||||
d 1.4787894323e-01 1.1729326382e+00 2.3613317282e-01
|
||||
d 1.8014159278e-01 -1.1757040106e+00 2.8172844085e+00
|
||||
|
||||
ParticleSet ion0 : 0 1 2
|
||||
|
||||
2
|
||||
|
||||
Li 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
|
||||
H 0.0000000000e+00 0.0000000000e+00 3.0139239693e+00
|
||||
|
||||
Hamiltonian h0
|
||||
Kinetic Kinetic energy
|
||||
ElecElec CoulombAA source/target e
|
||||
|
||||
IonIon CoulombAA source/target ion0
|
||||
|
||||
IonElec CoulombAB source=ion0
|
||||
|
||||
|
||||
=========================================================
|
||||
Start VMCSingleOMP
|
||||
File Root vmc_short_noj.s000 append = no
|
||||
=========================================================
|
||||
Adding 16 walkers to 0 existing sets
|
||||
Total number of walkers: 1.6000000000e+01
|
||||
Total weight: 1.6000000000e+01
|
||||
Resetting Properties of the walkers 1 x 13
|
||||
|
||||
<vmc function="put">
|
||||
qmc_counter=0 my_counter=0
|
||||
time step = 1.0000000000e-01
|
||||
blocks = 200
|
||||
steps = 3000
|
||||
substeps = 3
|
||||
current = 0
|
||||
target samples = 1.6000000000e+04
|
||||
walkers/mpi = 16
|
||||
|
||||
stepsbetweensamples = 600
|
||||
<parameter name="blocks" condition="int">200</parameter>
|
||||
<parameter name="blocks_between_recompute" condition="int">0</parameter>
|
||||
<parameter name="check_properties" condition="int">100</parameter>
|
||||
<parameter name="checkproperties" condition="int">100</parameter>
|
||||
<parameter name="current" condition="int">0</parameter>
|
||||
<parameter name="dmcwalkersperthread" condition="real">1.0000000000e+03</parameter>
|
||||
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
|
||||
<parameter name="record_configs" condition="int">0</parameter>
|
||||
<parameter name="record_walkers" condition="int">600</parameter>
|
||||
<parameter name="recordconfigs" condition="int">0</parameter>
|
||||
<parameter name="recordwalkers" condition="int">600</parameter>
|
||||
<parameter name="rewind" condition="int">0</parameter>
|
||||
<parameter name="samples" condition="real">1.6000000000e+04</parameter>
|
||||
<parameter name="samplesperthread" condition="real">1.0000000000e+03</parameter>
|
||||
<parameter name="steps" condition="int">3000</parameter>
|
||||
<parameter name="stepsbetweensamples" condition="int">600</parameter>
|
||||
<parameter name="store_configs" condition="int">0</parameter>
|
||||
<parameter name="storeconfigs" condition="int">0</parameter>
|
||||
<parameter name="sub_steps" condition="int">3</parameter>
|
||||
<parameter name="substeps" condition="int">3</parameter>
|
||||
<parameter name="tau" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="time_step" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="timestep" condition="au">1.0000000000e-01</parameter>
|
||||
<parameter name="use_drift" condition="string">yes</parameter>
|
||||
<parameter name="usedrift" condition="string">yes</parameter>
|
||||
<parameter name="walkers" condition="int">16</parameter>
|
||||
<parameter name="warmup_steps" condition="int">50</parameter>
|
||||
<parameter name="warmupsteps" condition="int">50</parameter>
|
||||
DumpConfig==false Nothing (configurations, state) will be saved.
|
||||
Walker Samples are dumped every 600 steps.
|
||||
</vmc>
|
||||
Adding a default LocalEnergyEstimator for the MainEstimator
|
||||
CloneManager::makeClones makes 16 clones for W/Psi/H.
|
||||
Cloning methods for both Psi and H are used
|
||||
===== Memory Usage before cloning =====
|
||||
Available memory on node 0, free + buffers : 119433 MB
|
||||
Memory footprint by rank 0 on node 0 : 62 MB
|
||||
==================================================
|
||||
===== Memory Usage after cloning =====
|
||||
Available memory on node 0, free + buffers : 119427 MB
|
||||
Memory footprint by rank 0 on node 0 : 66 MB
|
||||
==================================================
|
||||
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
||||
|
||||
Using Particle by Particle moves
|
||||
Walker moves with drift
|
||||
Total Sample Size =16000
|
||||
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
|
||||
===== Memory Usage after the buffer registration =====
|
||||
Available memory on node 0, free + buffers : 119426 MB
|
||||
Memory footprint by rank 0 on node 0 : 69 MB
|
||||
==================================================
|
||||
Anonymous Buffer size per walker : 768 Bytes.
|
||||
MEMORY increase 0 MB VMCSingleOMP::resetRun
|
||||
====================================================
|
||||
SimpleFixedNodeBranch::finalize after a VMC block
|
||||
QMC counter = 0
|
||||
time step = 0.1
|
||||
reference energy = -8.30979
|
||||
reference variance = 0.130907
|
||||
====================================================
|
||||
QMC Execution time = 3.3427e+01 secs
|
||||
Total Execution time = 3.3431e+01 secs
|
||||
|
||||
=========================================================
|
||||
A new xml input file : vmc_short_noj.s000.cont.xml
|
||||
|
|
@ -0,0 +1,201 @@
|
|||
# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon IonElec BlockWeight BlockCPU AcceptRatio
|
||||
0 -7.9869794305e+00 6.5567477084e+01 -1.5908289346e+01 7.9213099157e+00 3.4799857004e+00 9.9538011926e-01 -2.0383655166e+01 4.8000000000e+04 1.5776485205e-01 8.6492013889e-01
|
||||
1 -7.9892258057e+00 6.5775864887e+01 -1.6019213819e+01 8.0299880138e+00 3.4937477088e+00 9.9538011926e-01 -2.0508341648e+01 4.8000000000e+04 1.4747376740e-01 8.6406944444e-01
|
||||
2 -7.9870625935e+00 6.5663709189e+01 -1.5980131791e+01 7.9930691971e+00 3.5034964466e+00 9.9538011926e-01 -2.0479008356e+01 4.8000000000e+04 1.4803700149e-01 8.6431770833e-01
|
||||
3 -7.9818703656e+00 6.5916032578e+01 -1.6131546745e+01 8.1496763790e+00 3.5085644694e+00 9.9538011926e-01 -2.0635491333e+01 4.8000000000e+04 1.4758023620e-01 8.6337152778e-01
|
||||
4 -7.9913736985e+00 6.5431817480e+01 -1.5923116946e+01 7.9317432472e+00 3.4935690223e+00 9.9538011926e-01 -2.0412066087e+01 4.8000000000e+04 1.4720554650e-01 8.6457638889e-01
|
||||
5 -7.9821411456e+00 6.5282518836e+01 -1.5978701688e+01 7.9965605428e+00 3.4969157457e+00 9.9538011926e-01 -2.0470997553e+01 4.8000000000e+04 1.4836859703e-01 8.6338715278e-01
|
||||
6 -7.9869151199e+00 6.5365419761e+01 -1.5795304895e+01 7.8083897754e+00 3.4923050593e+00 9.9538011926e-01 -2.0282990074e+01 4.8000000000e+04 1.4839662611e-01 8.6477430556e-01
|
||||
7 -7.9771812553e+00 6.5730785299e+01 -1.5995976067e+01 8.0187948122e+00 3.5018949540e+00 9.9538011926e-01 -2.0493251141e+01 4.8000000000e+04 1.4862914383e-01 8.6375868056e-01
|
||||
8 -7.9838654929e+00 6.5372758183e+01 -1.5923836551e+01 7.9399710580e+00 3.4905338293e+00 9.9538011926e-01 -2.0409750499e+01 4.8000000000e+04 1.4838652313e-01 8.6467708333e-01
|
||||
9 -7.9804797617e+00 6.5469486668e+01 -1.5948990633e+01 7.9685108714e+00 3.4945312112e+00 9.9538011926e-01 -2.0438901964e+01 4.8000000000e+04 1.4867195487e-01 8.6439409722e-01
|
||||
10 -7.9905282560e+00 6.5538095778e+01 -1.5990973373e+01 8.0004451172e+00 3.4930806804e+00 9.9538011926e-01 -2.0479434173e+01 4.8000000000e+04 1.4904674888e-01 8.6384548611e-01
|
||||
11 -7.9992604788e+00 6.5603704935e+01 -1.5829180566e+01 7.8299200872e+00 3.4729687116e+00 9.9538011926e-01 -2.0297529397e+01 4.8000000000e+04 1.4822396636e-01 8.6444791667e-01
|
||||
12 -7.9914026716e+00 6.5453327818e+01 -1.5933988408e+01 7.9425857367e+00 3.4994661139e+00 9.9538011926e-01 -2.0428834642e+01 4.8000000000e+04 1.4851188660e-01 8.6400000000e-01
|
||||
13 -7.9855267929e+00 6.5161211924e+01 -1.6039662109e+01 8.0541353163e+00 3.5046042316e+00 9.9538011926e-01 -2.0539646460e+01 4.8000000000e+04 1.4834342897e-01 8.6286979167e-01
|
||||
14 -7.9883878825e+00 6.6451239367e+01 -1.6161832823e+01 8.1734449408e+00 3.5057331797e+00 9.9538011926e-01 -2.0662946122e+01 4.8000000000e+04 1.4839030802e-01 8.6273611111e-01
|
||||
15 -7.9798710092e+00 6.5372903199e+01 -1.5975845826e+01 7.9959748172e+00 3.4925653187e+00 9.9538011926e-01 -2.0463791264e+01 4.8000000000e+04 1.4892505109e-01 8.6421701389e-01
|
||||
16 -7.9818941230e+00 6.5405299234e+01 -1.6064091423e+01 8.0821973001e+00 3.4990737544e+00 9.9538011926e-01 -2.0558545297e+01 4.8000000000e+04 1.4917910099e-01 8.6330381944e-01
|
||||
17 -7.9921746720e+00 6.5709001778e+01 -1.5864407002e+01 7.8722323302e+00 3.4884518745e+00 9.9538011926e-01 -2.0348238996e+01 4.8000000000e+04 1.4890353382e-01 8.6505555556e-01
|
||||
18 -7.9945611187e+00 6.5393690973e+01 -1.5888533118e+01 7.8939719989e+00 3.4759544976e+00 9.9538011926e-01 -2.0359867734e+01 4.8000000000e+04 1.4948442578e-01 8.6446354167e-01
|
||||
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|
||||
173 -7.9796216084e+00 6.6297261143e+01 -1.5900550280e+01 7.9209286718e+00 3.4875171761e+00 9.9538011926e-01 -2.0383447576e+01 4.8000000000e+04 1.4815381169e-01 8.6423784722e-01
|
||||
174 -7.9851774762e+00 6.5280377278e+01 -1.6034966292e+01 8.0497888156e+00 3.4844695420e+00 9.9538011926e-01 -2.0514815953e+01 4.8000000000e+04 1.4806386828e-01 8.6366840278e-01
|
||||
175 -7.9864483582e+00 6.5337112958e+01 -1.5854078517e+01 7.8676301588e+00 3.4685500458e+00 9.9538011926e-01 -2.0318008682e+01 4.8000000000e+04 1.4801312983e-01 8.6489062500e-01
|
||||
176 -8.0002982764e+00 6.5422945416e+01 -1.5790422557e+01 7.7901242802e+00 3.4783019985e+00 9.9538011926e-01 -2.0264104674e+01 4.8000000000e+04 1.4799512923e-01 8.6434722222e-01
|
||||
177 -7.9866071254e+00 6.5248459009e+01 -1.6077235356e+01 8.0906282308e+00 3.5051252399e+00 9.9538011926e-01 -2.0577740715e+01 4.8000000000e+04 1.4804935455e-01 8.6354513889e-01
|
||||
178 -7.9909626519e+00 6.5259487315e+01 -1.5746745112e+01 7.7557824602e+00 3.4708239184e+00 9.9538011926e-01 -2.0212949150e+01 4.8000000000e+04 1.4802116156e-01 8.6572743056e-01
|
||||
179 -7.9698287080e+00 6.5268922655e+01 -1.6052310471e+01 8.0824817631e+00 3.5122209293e+00 9.9538011926e-01 -2.0559911520e+01 4.8000000000e+04 1.4803943038e-01 8.6424826389e-01
|
||||
180 -7.9888129029e+00 6.5401712882e+01 -1.6025769297e+01 8.0369563939e+00 3.4929331236e+00 9.9538011926e-01 -2.0514082540e+01 4.8000000000e+04 1.4809629321e-01 8.6383680556e-01
|
||||
181 -7.9720158925e+00 6.5069698488e+01 -1.5932342087e+01 7.9603261949e+00 3.5043432316e+00 9.9538011926e-01 -2.0432065438e+01 4.8000000000e+04 1.4810310304e-01 8.6342187500e-01
|
||||
182 -7.9850064455e+00 6.5511531652e+01 -1.5913796381e+01 7.9287899359e+00 3.4880508080e+00 9.9538011926e-01 -2.0397227309e+01 4.8000000000e+04 1.4814141393e-01 8.6333506944e-01
|
||||
183 -7.9944893782e+00 6.5408566803e+01 -1.5942546170e+01 7.9480567918e+00 3.4749755769e+00 9.9538011926e-01 -2.0412901866e+01 4.8000000000e+04 1.4812090993e-01 8.6412500000e-01
|
||||
184 -7.9903481548e+00 6.5471701508e+01 -1.5952041530e+01 7.9616933756e+00 3.4829733508e+00 9.9538011926e-01 -2.0430395000e+01 4.8000000000e+04 1.4808742702e-01 8.6434201389e-01
|
||||
185 -7.9744333497e+00 6.5614332453e+01 -1.5934241300e+01 7.9598079499e+00 3.4984163054e+00 9.9538011926e-01 -2.0428037724e+01 4.8000000000e+04 1.4810624719e-01 8.6409375000e-01
|
||||
186 -7.9965311762e+00 6.5343643663e+01 -1.6042646003e+01 8.0461148267e+00 3.4886961034e+00 9.9538011926e-01 -2.0526722226e+01 4.8000000000e+04 1.4809018373e-01 8.6296006944e-01
|
||||
187 -7.9914293769e+00 6.5439988561e+01 -1.5943022202e+01 7.9515928252e+00 3.4831822488e+00 9.9538011926e-01 -2.0421584570e+01 4.8000000000e+04 1.4804449677e-01 8.6402604167e-01
|
||||
188 -7.9869074384e+00 6.5492138558e+01 -1.5913746415e+01 7.9268389766e+00 3.4929388545e+00 9.9538011926e-01 -2.0402065389e+01 4.8000000000e+04 1.4809675515e-01 8.6482118056e-01
|
||||
189 -7.9954133642e+00 6.5796973350e+01 -1.5978764096e+01 7.9833507323e+00 3.4708504694e+00 9.9538011926e-01 -2.0444994685e+01 4.8000000000e+04 1.4807437360e-01 8.6446006944e-01
|
||||
190 -7.9999207200e+00 6.5510918906e+01 -1.6086744491e+01 8.0868237714e+00 3.4943474996e+00 9.9538011926e-01 -2.0576472110e+01 4.8000000000e+04 1.4815546572e-01 8.6314062500e-01
|
||||
191 -7.9855895813e+00 6.5322188197e+01 -1.5987766494e+01 8.0021769129e+00 3.4796064176e+00 9.9538011926e-01 -2.0462753031e+01 4.8000000000e+04 1.4802564681e-01 8.6475173611e-01
|
||||
192 -7.9724625066e+00 6.5984233217e+01 -1.6065189621e+01 8.0927271147e+00 3.5085594132e+00 9.9538011926e-01 -2.0569129154e+01 4.8000000000e+04 1.4802809060e-01 8.6332812500e-01
|
||||
193 -7.9757335902e+00 6.5896665158e+01 -1.5924389158e+01 7.9486555678e+00 3.4921378140e+00 9.9538011926e-01 -2.0411907091e+01 4.8000000000e+04 1.4800836146e-01 8.6447569444e-01
|
||||
194 -7.9814571608e+00 6.5294657014e+01 -1.5804116503e+01 7.8226593417e+00 3.4751593655e+00 9.9538011926e-01 -2.0274655987e+01 4.8000000000e+04 1.4811669290e-01 8.6390104167e-01
|
||||
195 -7.9837773181e+00 6.7004134912e+01 -1.6254168101e+01 8.2703907833e+00 3.4879146292e+00 9.9538011926e-01 -2.0737462850e+01 4.8000000000e+04 1.4810989797e-01 8.6332118056e-01
|
||||
196 -7.9923902099e+00 6.5446592190e+01 -1.5971109079e+01 7.9787188694e+00 3.4779066400e+00 9.9538011926e-01 -2.0444395839e+01 4.8000000000e+04 1.4807038009e-01 8.6425347222e-01
|
||||
197 -7.9801504015e+00 6.5173264482e+01 -1.5920694479e+01 7.9405440775e+00 3.4802307226e+00 9.9538011926e-01 -2.0396305321e+01 4.8000000000e+04 1.4827562869e-01 8.6540277778e-01
|
||||
198 -7.9799477234e+00 6.5381172842e+01 -1.5945930545e+01 7.9659828214e+00 3.4732106422e+00 9.9538011926e-01 -2.0414521306e+01 4.8000000000e+04 1.4839687943e-01 8.6402256944e-01
|
||||
199 -7.9882487716e+00 6.5254875356e+01 -1.5907604397e+01 7.9193556250e+00 3.4807216201e+00 9.9538011926e-01 -2.0383706136e+01 4.8000000000e+04 1.4810439944e-01 8.6328298611e-01
|
||||
|
|
@ -0,0 +1,19 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<project id="vmc_long_noj" series="0"/>
|
||||
<include href="LiH.structure.xml"/>
|
||||
<include href="LiH.wfnoj.xml"/>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
||||
<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
|
||||
<pairpot name="IonElec" type="coulomb" source="ion0" target="e"/>
|
||||
</hamiltonian>
|
||||
<qmc method="vmc" move="pbyp">
|
||||
<parameter name="walkers" > 1 </parameter>
|
||||
<parameter name="blocks" > 200 </parameter>
|
||||
<parameter name="steps" > 30000 </parameter>
|
||||
<parameter name="subSteps" > 3 </parameter>
|
||||
<parameter name="timestep" > 0.4 </parameter>
|
||||
<parameter name="warmupSteps" > 50 </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -1,6 +1,6 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<project id="vmc_hf_noj" series="0"/>
|
||||
<project id="vmc_short_noj" series="0"/>
|
||||
<include href="LiH.structure.xml"/>
|
||||
<include href="LiH.wfnoj.xml"/>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
|
|
@ -10,11 +10,10 @@
|
|||
</hamiltonian>
|
||||
<qmc method="vmc" move="pbyp">
|
||||
<parameter name="walkers" > 1 </parameter>
|
||||
<parameter name="blocks" > 100 </parameter>
|
||||
<parameter name="steps" > 1000 </parameter>
|
||||
<parameter name="blocks" > 200 </parameter>
|
||||
<parameter name="steps" > 3000 </parameter>
|
||||
<parameter name="subSteps" > 3 </parameter>
|
||||
<parameter name="timestep" > 0.4 </parameter>
|
||||
<parameter name="warmupSteps" > 50 </parameter>
|
||||
<parameter name="samples" > 1600000 </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
Loading…
Reference in New Issue