mirror of https://github.com/QMCPACK/qmcpack.git
Tests for converter and Molecular systems with Quantum Package AND PYSCF
taring the output of Quantum Package to reduce number of files remove commented code Fixed all requests from P. Kent. Added tests for FeCO6 from gamess and pyscf in B3LYP and HDF5 Soft links to duplicate files
This commit is contained in:
Anouar Benali
Ye Luo
parent
d4f698ab62
commit
e9f28206e0
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@ -29,7 +29,7 @@ void Cartesian2Spherical(int n, double* Cart, double* Sphe);
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GamesAsciiParser::GamesAsciiParser()
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{
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basisName = "Gaussian-G2";
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basisName = "Gaussian";
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Normalized = "no";
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usingECP=false;
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BohrUnit=true;
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@ -43,7 +43,7 @@ GamesAsciiParser::GamesAsciiParser()
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GamesAsciiParser::GamesAsciiParser(int argc, char** argv):
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QMCGaussianParserBase(argc,argv)
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{
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basisName = "Gaussian-G2";
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basisName = "Gaussian";
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Normalized = "no";
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usingECP=false;
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ECP=false;
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@ -126,85 +126,9 @@ def savetoqmcpack(cell,mf,title="Default",kpts=0):
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MyIdx=idxAtomstoSpecies[x]
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atomicBasisSetGroup=GroupBasisSet.create_group("atomicBasisSet"+str(x))
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NbShellPerAtom=0
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NbShellIndex=0
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while True:
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try:
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if len(cell.bas_ctr_coeff(cell.atom_shell_ids(MyIdx)[NbShellPerAtom])[0])==1:
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ShellIdPerAtom=cell.atom_shell_ids(MyIdx)[NbShellPerAtom]
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BasisGroup=atomicBasisSetGroup.create_group("basisGroup"+str(NbShellIndex))
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BasisGroup.create_dataset("Shell_coord",(3,),dtype="f8",data=cell.bas_coord(ShellIdPerAtom))
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BasisGroup.create_dataset("NbRadFunc",(1,),dtype="i4",data=cell.bas_nprim(ShellIdPerAtom))
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Val_l=BasisGroup.create_dataset("l",(1,),dtype="i4",data=cell.bas_angular(ShellIdPerAtom))
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Val_n=BasisGroup.create_dataset("n",(1,),dtype="i4",data=NbShellIndex)
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RadGroup=BasisGroup.create_group("radfunctions")
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for j in range(cell.bas_nprim(cell.atom_shell_ids(MyIdx)[NbShellPerAtom])):
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DataRadGrp=RadGroup.create_group("DataRad"+str(j))
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DataRadGrp.create_dataset("exponent",(1,),dtype="f8",data=cell.bas_exp(cell.atom_shell_ids(idxAtomstoSpecies[x])[NbShellPerAtom])[j])
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DataRadGrp.create_dataset("contraction",(1,),dtype="f8",data=cell.bas_ctr_coeff(ShellIdPerAtom)[j])
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mylen="S"+str(len((uniq_atoms[x][0]+str(NbShellPerAtom)+str(cell.bas_angular(cell.atom_shell_ids(idxAtomstoSpecies[x])[NbShellPerAtom])))))
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RID=BasisGroup.create_dataset("rid",(1,),dtype=mylen)
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RID[0:]=(uniq_atoms[x][0]+str(NbShellIndex)+str(cell.bas_angular(cell.atom_shell_ids(idxAtomstoSpecies[x])[NbShellPerAtom])))
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basisType=BasisGroup.create_dataset("type",(1,),dtype="S8")
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basisType[0:]="Gaussian"
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#print "<basisGroup",NbShellIndex," rid=",uniq_atoms[x][0]+str(NbShellIndex)+str(cell.bas_angular(cell.atom_shell_ids(idxAtomstoSpecies[x])[NbShellPerAtom]))," n=",NbShellIndex," l=",cell.bas_angular(ShellIdPerAtom) ,"type=Gaussian>"
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#for j in range(cell.bas_nprim(cell.atom_shell_ids(MyIdx)[NbShellPerAtom])):
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# print "<radfunc exponent=",cell.bas_exp(cell.atom_shell_ids(idxAtomstoSpecies[x])[NbShellPerAtom])[j]," contraction=",cell.bas_ctr_coeff(ShellIdPerAtom)[j][0],"/>"
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NbShellPerAtom=NbShellPerAtom+1
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NbShellIndex=NbShellIndex+1
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else:
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ShellIdPerAtom=cell.atom_shell_ids(MyIdx)[NbShellPerAtom]
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BasisGroup=atomicBasisSetGroup.create_group("basisGroup"+str(NbShellPerAtom))
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BasisGroup.create_dataset("Shell_coord",(3,),dtype="f8",data=cell.bas_coord(ShellIdPerAtom))
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BasisGroup.create_dataset("NbRadFunc",(1,),dtype="i4",data=cell.bas_nprim(ShellIdPerAtom))
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Val_l=BasisGroup.create_dataset("l",(1,),dtype="i4",data=cell.bas_angular(ShellIdPerAtom))
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Val_n=BasisGroup.create_dataset("n",(1,),dtype="i4",data=NbShellIndex)
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RadGroup=BasisGroup.create_group("radfunctions")
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for j in range(cell.bas_nprim(cell.atom_shell_ids(MyIdx)[NbShellPerAtom])):
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DataRadGrp=RadGroup.create_group("DataRad"+str(j))
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DataRadGrp.create_dataset("exponent",(1,),dtype="f8",data=cell.bas_exp(cell.atom_shell_ids(idxAtomstoSpecies[x])[NbShellPerAtom])[j])
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DataRadGrp.create_dataset("contraction",(1,),dtype="f8",data=cell.bas_ctr_coeff(ShellIdPerAtom)[j][0])
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mylen="S"+str(len((uniq_atoms[x][0]+str(NbShellPerAtom)+str(cell.bas_angular(cell.atom_shell_ids(idxAtomstoSpecies[x])[NbShellPerAtom])))))
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RID=BasisGroup.create_dataset("rid",(1,),dtype=mylen)
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RID[0:]=(uniq_atoms[x][0]+str(NbShellIndex)+str(cell.bas_angular(cell.atom_shell_ids(idxAtomstoSpecies[x])[NbShellPerAtom])))
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basisType=BasisGroup.create_dataset("type",(1,),dtype="S8")
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basisType[0:]="Gaussian"
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#print "<basisGroup",NbShellIndex," rid=",uniq_atoms[x][0]+str(NbShellIndex)+str(cell.bas_angular(cell.atom_shell_ids(idxAtomstoSpecies[x])[NbShellPerAtom]))," n=",NbShellIndex," l=",cell.bas_angular(ShellIdPerAtom) ,"type=Gaussian>"
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#for j in range(cell.bas_nprim(cell.atom_shell_ids(MyIdx)[NbShellPerAtom])):
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# print "<radfunc exponent=",cell.bas_exp(cell.atom_shell_ids(idxAtomstoSpecies[x])[NbShellPerAtom])[j]," contraction=",cell.bas_ctr_coeff(ShellIdPerAtom)[j][0],"/>"
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NbShellIndex=NbShellIndex+1
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ShellIdPerAtom=cell.atom_shell_ids(MyIdx)[NbShellPerAtom]
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BasisGroup=atomicBasisSetGroup.create_group("basisGroup"+str(NbShellPerAtom+1))
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BasisGroup.create_dataset("Shell_coord",(3,),dtype="f8",data=cell.bas_coord(ShellIdPerAtom))
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BasisGroup.create_dataset("NbRadFunc",(1,),dtype="i4",data=cell.bas_nprim(ShellIdPerAtom))
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Val_l=BasisGroup.create_dataset("l",(1,),dtype="i4",data=cell.bas_angular(ShellIdPerAtom))
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Val_n=BasisGroup.create_dataset("n",(1,),dtype="i4",data=NbShellPerAtom+1)
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RadGroup=BasisGroup.create_group("radfunctions")
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for j in range(cell.bas_nprim(cell.atom_shell_ids(MyIdx)[NbShellPerAtom])):
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DataRadGrp=RadGroup.create_group("DataRad"+str(j))
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DataRadGrp.create_dataset("exponent",(1,),dtype="f8",data=cell.bas_exp(cell.atom_shell_ids(idxAtomstoSpecies[x])[NbShellPerAtom])[j])
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DataRadGrp.create_dataset("contraction",(1,),dtype="f8",data=cell.bas_ctr_coeff(ShellIdPerAtom)[j][1])
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mylen="S"+str(len((uniq_atoms[x][0]+str(NbShellPerAtom)+str(cell.bas_angular(cell.atom_shell_ids(idxAtomstoSpecies[x])[NbShellPerAtom])))))
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RID=BasisGroup.create_dataset("rid",(1,),dtype=mylen)
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RID[0:]=(uniq_atoms[x][0]+str(NbShellIndex)+str(cell.bas_angular(cell.atom_shell_ids(idxAtomstoSpecies[x])[NbShellPerAtom])))
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basisType=BasisGroup.create_dataset("type",(1,),dtype="S8")
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basisType[0:]="Gaussian"
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#print "<basisGroup",NbShellIndex," rid=",uniq_atoms[x][0]+str(NbShellIndex)+str(cell.bas_angular(cell.atom_shell_ids(idxAtomstoSpecies[x])[NbShellPerAtom]))," n=",NbShellIndex," l=",cell.bas_angular(ShellIdPerAtom) ,"type=Gaussian>"
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#for j in range(cell.bas_nprim(cell.atom_shell_ids(MyIdx)[NbShellPerAtom])):
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# print "<radfunc exponent=",cell.bas_exp(cell.atom_shell_ids(idxAtomstoSpecies[x])[NbShellPerAtom])[j]," contraction=",cell.bas_ctr_coeff(ShellIdPerAtom)[j][1],"/>"
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NbShellPerAtom=NbShellPerAtom+1
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NbShellIndex=NbShellIndex+1
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except:
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break
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atomicBasisSetGroup.create_dataset("NbBasisGroups",(1,),dtype="i4",data=NbShellIndex)
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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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@ -215,33 +139,69 @@ def savetoqmcpack(cell,mf,title="Default",kpts=0):
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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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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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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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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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try:
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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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except:
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nameBase=atomicBasisSetGroup.create_dataset("name",(1,),dtype="S8")
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nameBase[0:]="gaussian"
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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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for i in nshell:
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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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BasisGroup.create_dataset("Shell_coord",(3,),dtype="f8",data=cell.bas_coord(i))
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BasisGroup.create_dataset("NbRadFunc",(1,),dtype="i4",data=cell.bas_nprim(i))
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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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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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IdRad+=1
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n+=1
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atomicBasisSetGroup.create_dataset("NbBasisGroups",(1,),dtype="i4",data=n)
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def is_complex(l):
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try:
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return is_complex(l[0])
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except:
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return bool(l.imag)
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def is_complex(l):
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try:
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return is_complex(l[0])
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except:
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return bool(l.imag)
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GroupDet=H5_qmcpack.create_group("determinant")
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@ -53,7 +53,6 @@ QMCGaussianParserBase::QMCGaussianParserBase(int argc, char** argv):
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angular_type("spherical"),usingCSF(false),readNO(0),readGuess(0),zeroCI(false),Structure(false)
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,orderByExcitation(false), addJastrow(true), addJastrow3Body(false), QP(false),ECP(false)
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{
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//IonSystem.setName("i");
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IonChargeIndex=IonSystem.getSpeciesSet().addAttribute("charge");
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ValenceChargeIndex=IonSystem.getSpeciesSet().addAttribute("valence");
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AtomicNumberIndex=IonSystem.getSpeciesSet().addAttribute("atomicnumber");
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@ -185,8 +184,6 @@ void QMCGaussianParserBase::setOccupationNumbers()
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//UHF
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{
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std::multimap<value_type,int> e;
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//for(int i=0; i<SizeOfBasisSet; i++) e.insert(std::pair<value_type,int>(EigVal_alpha[i],0));
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//for(int i=0; i<SizeOfBasisSet; i++) e.insert(std::pair<value_type,int>(EigVal_beta[i],1));
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for(int i=0; i<numMO; i++)
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e.insert(std::pair<value_type,int>(EigVal_alpha[i],0));
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for(int i=0; i<numMO; i++)
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@ -197,8 +194,6 @@ void QMCGaussianParserBase::setOccupationNumbers()
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while(n<NumberOfEls && it != e.end())
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{
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LOGMSG(n << " " << (*it).first << " " << (*it).second)
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//if((*it).second == 0) {NumberOfAlpha++;}
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//else {NumberOfBeta++;}
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++it;
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++n;
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}
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@ -206,8 +201,6 @@ void QMCGaussianParserBase::setOccupationNumbers()
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//}
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LOGMSG("Number of alpha electrons " << NumberOfAlpha)
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LOGMSG("Number of beta electrons " << NumberOfBeta)
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//Occ_alpha.resize(SizeOfBasisSet,0);
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//Occ_beta.resize(SizeOfBasisSet,0);
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Occ_alpha.resize(numMO,0);
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Occ_beta.resize(numMO,0);
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for(int i=0; i<NumberOfAlpha; i++)
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@ -315,11 +308,6 @@ xmlNodePtr QMCGaussianParserBase::createBasisSet()
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{
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xmlNodePtr bset = xmlNewNode(NULL,(const xmlChar*)"basisset");
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xmlNewProp(bset,(const xmlChar*)"name",(const xmlChar*)"LCAOBSet");
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/*
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xmlNodePtr cur = xmlAddChild(bset,xmlNewNode(NULL,(const xmlChar*)"distancetable"));
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xmlNewProp(cur,(const xmlChar*)"source",(const xmlChar*)"i");
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xmlNewProp(cur,(const xmlChar*)"target",(const xmlChar*)"e");
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*/
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xmlNodePtr cur=NULL;
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std::map<int,int> species;
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int gtot = 0;
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@ -471,7 +459,6 @@ QMCGaussianParserBase::createDeterminantSetWithHDF5()
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}
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cur = xmlAddSibling(cur,ddet);
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hout.close();
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//return slaterdeterminant node
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return slaterdet;
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}
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@ -504,22 +491,6 @@ QMCGaussianParserBase::PrepareDeterminantSetFromHDF5()
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//add udet to slaterdet
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xmlNodePtr cur = xmlAddChild(slaterdet,udet);
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// hdf_archive hout(0);
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// hout.open(h5file.c_str(),H5F_ACC_RDWR);
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// hout.push("determinant",true);
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// Matrix<double> Ctemp(SizeOfBasisSet,SizeOfBasisSet);
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// int n=0;
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// for (int i=0; i<SizeOfBasisSet; i++)
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// for (int j=0; j<SizeOfBasisSet; j++){
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// Ctemp[i][j]=EigVec[n];
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// n++;
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// }
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// hout.write(Ctemp,"eigenset_0");
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xmlNodePtr ddet;
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if(SpinRestricted)
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{
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@ -541,19 +512,9 @@ QMCGaussianParserBase::PrepareDeterminantSetFromHDF5()
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xmlSetProp(c,(const xmlChar*)"spindataset",(const xmlChar*)"1");
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o = xmlAddSibling(o,c);
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// n=numMO*SizeOfBasisSet;
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// for (int i=0; i<SizeOfBasisSet; i++)
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// for (int j=0; j<SizeOfBasisSet; j++){
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// Ctemp[i][j]=EigVec[n];
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// n++;
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// }
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// hout.write(Ctemp,"eigenset_1");
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}
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cur = xmlAddSibling(cur,ddet);
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// hout.close();
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//return slaterdeterminant node
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return slaterdet;
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}
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@ -563,10 +524,7 @@ QMCGaussianParserBase::createDeterminantSet()
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setOccupationNumbers();
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xmlNodePtr slaterdet = xmlNewNode(NULL,(const xmlChar*)"slaterdeterminant");
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//check spin-dependent properties
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//int nup = NumberOfEls/2;
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//int ndown = NumberOfEls-nup;
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std::ostringstream up_size, down_size, b_size, occ;
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//up_size <<NumberOfAlpha; down_size << NumberOfBeta; b_size<<SizeOfBasisSet;
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up_size <<NumberOfAlpha;
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down_size << NumberOfBeta;
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b_size<<numMO;
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@ -577,21 +535,9 @@ QMCGaussianParserBase::createDeterminantSet()
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if (DoCusp==true)
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xmlNewProp(adet,(const xmlChar*)"cuspInfo",(const xmlChar*)"../CuspCorrection/updet.cuspInfo.xml");
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//occ<<"\n";
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//vector<int>::iterator it(Occ_alpha.begin());
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//int i=0;
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//while(i<SizeOfBasisSet) {
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// int n = (i+10<SizeOfBasisSet)? 10 : SizeOfBasisSet-i;
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// copy(it, it+n, std::ostream_iterator<int>(occ," "));
|
||||
// occ << "\n"; it += 10; i+=10;
|
||||
//}
|
||||
//xmlNodePtr occ_data
|
||||
// = xmlNewTextChild(adet,NULL,(const xmlChar*)"occupation",(const xmlChar*)occ.str().c_str());
|
||||
//xmlNewProp(occ_data,(const xmlChar*)"size",(const xmlChar*)b_size.str().c_str());
|
||||
xmlNodePtr occ_data = xmlNewNode(NULL,(const xmlChar*)"occupation");
|
||||
xmlNewProp(occ_data,(const xmlChar*)"mode",(const xmlChar*)"ground");
|
||||
xmlAddChild(adet,occ_data);
|
||||
//int btot=SizeOfBasisSet*SizeOfBasisSet;
|
||||
int btot=numMO*SizeOfBasisSet;
|
||||
int n=btot/4, b=0;
|
||||
int dn=btot-n*4;
|
||||
|
|
@ -623,17 +569,6 @@ QMCGaussianParserBase::createDeterminantSet()
|
|||
xmlNewProp(adet,(const xmlChar*)"cuspInfo",(const xmlChar*)"../CuspCorrection/downdet.cuspInfo.xml");
|
||||
|
||||
{
|
||||
//std::ostringstream occ_beta;
|
||||
//occ_beta<<"\n";
|
||||
//it=Occ_beta.begin();
|
||||
//int i=0;
|
||||
//while(i<SizeOfBasisSet) {
|
||||
// int n = (i+10<SizeOfBasisSet)? 10 : SizeOfBasisSet-i;
|
||||
// copy(it, it+n, std::ostream_iterator<int>(occ_beta," "));
|
||||
// occ_beta << "\n"; it += 10; i+=10;
|
||||
//}
|
||||
//occ_data=xmlNewTextChild(adet,NULL,(const xmlChar*)"occupation",(const xmlChar*)occ_beta.str().c_str());
|
||||
//xmlNewProp(occ_data,(const xmlChar*)"size",(const xmlChar*)b_size.str().c_str());
|
||||
occ_data = xmlNewNode(NULL,(const xmlChar*)"occupation");
|
||||
xmlNewProp(occ_data,(const xmlChar*)"mode",(const xmlChar*)"ground");
|
||||
xmlAddChild(adet,occ_data);
|
||||
|
|
@ -673,7 +608,6 @@ QMCGaussianParserBase::createSPOSets(xmlNodePtr spoUP, xmlNodePtr spoDN)
|
|||
{
|
||||
setOccupationNumbers();
|
||||
std::ostringstream up_size, down_size, b_size, occ, nstates_alpha,nstates_beta;
|
||||
//up_size <<NumberOfAlpha; down_size << NumberOfBeta; b_size<<SizeOfBasisSet;
|
||||
up_size <<NumberOfAlpha;
|
||||
down_size << NumberOfBeta;
|
||||
b_size<<numMO;
|
||||
|
|
@ -691,7 +625,6 @@ QMCGaussianParserBase::createSPOSets(xmlNodePtr spoUP, xmlNodePtr spoDN)
|
|||
xmlNodePtr occ_data = xmlNewNode(NULL,(const xmlChar*)"occupation");
|
||||
xmlNewProp(occ_data,(const xmlChar*)"mode",(const xmlChar*)"ground");
|
||||
xmlAddChild(spoUP,occ_data);
|
||||
//int btot=SizeOfBasisSet*SizeOfBasisSet;
|
||||
int btot=numMO*SizeOfBasisSet;
|
||||
int n=btot/4, b=0;
|
||||
int dn=btot-n*4;
|
||||
|
|
@ -937,21 +870,6 @@ QMCGaussianParserBase::createMultiDeterminantSetQP()
|
|||
std::ostringstream qc_coeff;
|
||||
qc_coeff<<CIcoeff[i];
|
||||
coeff<<CIcoeff[i];
|
||||
/*
|
||||
if(zeroCI && i==0)
|
||||
{
|
||||
coeff<<1.0;
|
||||
}
|
||||
else
|
||||
if(zeroCI && i>0)
|
||||
{
|
||||
coeff<<0.0;
|
||||
}
|
||||
else
|
||||
{
|
||||
coeff<<CIcoeff[i];
|
||||
}
|
||||
*/
|
||||
std::ostringstream tag;
|
||||
tag<<"CIcoeff_" <<iv++;
|
||||
xmlNewProp(ci,(const xmlChar*)"id",(const xmlChar*) tag.str().c_str());
|
||||
|
|
@ -1068,9 +986,6 @@ QMCGaussianParserBase::createMultiDeterminantSet()
|
|||
xmlNewProp(detlist,(const xmlChar*)"neb",(const xmlChar*)cineb.str().c_str());
|
||||
xmlNewProp(detlist,(const xmlChar*)"nstates",(const xmlChar*)nstates.str().c_str());
|
||||
xmlNewProp(detlist,(const xmlChar*)"cutoff",(const xmlChar*)ci_thr.str().c_str());
|
||||
//std::vector<std::pair<int,double> >::iterator it(coeff2csf.begin());
|
||||
//std::vector<std::string>::iterator occit(CSFocc.begin());
|
||||
//std::vector<std::pair<int,double> >::iterator last(coeff2csf.end());
|
||||
CIexcitLVL.clear();
|
||||
for(int i=0; i<CSFocc.size(); i++)
|
||||
{
|
||||
|
|
@ -1200,19 +1115,6 @@ QMCGaussianParserBase::createMultiDeterminantSet()
|
|||
exit(102);
|
||||
}
|
||||
int iv=0;
|
||||
/*
|
||||
while(iv < CIcoeff.size() && std::abs(CIcoeff[iv]) < ci_threshold) iv++;
|
||||
|
||||
{
|
||||
xmlNodePtr ci = xmlNewNode(NULL,(const xmlChar*)"ci");
|
||||
std::ostringstream coeff; coeff<<CIcoeff[iv];
|
||||
xmlNewProp(ci,(const xmlChar*)"coeff",(const xmlChar*) coeff.str().c_str());
|
||||
xmlNewProp(ci,(const xmlChar*)"alpha",(const xmlChar*) CIalpha[iv].c_str());
|
||||
xmlNewProp(ci,(const xmlChar*)"beta",(const xmlChar*) CIbeta[iv].c_str());
|
||||
xmlAddChild(detlist,ci);
|
||||
iv++;
|
||||
}
|
||||
*/
|
||||
for(int i=0; i<CIcoeff.size(); i++)
|
||||
{
|
||||
if(std::abs(CIcoeff[i]) > ci_threshold)
|
||||
|
|
@ -1298,8 +1200,6 @@ void QMCGaussianParserBase::createCenterH5(int iat, int off_,int numelem)
|
|||
|
||||
xmlNodePtr QMCGaussianParserBase::createCenter(int iat, int off_)
|
||||
{
|
||||
//CurrentCenter = IonName[GroupID[iat]];
|
||||
//CurrentCenter = IonSystem.Species.speciesName[iat];
|
||||
|
||||
CurrentCenter=GroupName[iat];
|
||||
|
||||
|
|
@ -1805,8 +1705,9 @@ void QMCGaussianParserBase::dump(const std::string& psi_tag,
|
|||
std::string fname = Title+".wf"+WFS_name+".xml";
|
||||
xmlSaveFormatFile(fname.c_str(),doc,1);
|
||||
xmlFreeDoc(doc);
|
||||
if (numMO*SizeOfBasisSet>=4000 && (!UseHDF5||AllH5))
|
||||
std::cout<<"Consider using HDF5 via -hdf5 for higher performance and smaller wavefunction files"<<std::endl;
|
||||
if (numMO*SizeOfBasisSet>=4000 && !UseHDF5)
|
||||
if (!AllH5)
|
||||
std::cout<<"Consider using HDF5 via -hdf5 for higher performance and smaller wavefunction files"<<std::endl;
|
||||
}
|
||||
|
||||
void QMCGaussianParserBase::dumpStdInputProd(const std::string& psi_tag,
|
||||
|
|
@ -2047,14 +1948,6 @@ void QMCGaussianParserBase::dumpStdInput(const std::string& psi_tag,
|
|||
xmlAddChild(qm_root_input,createHamiltonian(ion_tag,psi_tag));
|
||||
}
|
||||
|
||||
///Adding Electrons Initialization
|
||||
/*{
|
||||
xmlNodePtr initE = xmlNewNode(NULL,(const xmlChar*)"init");
|
||||
xmlNewProp(initE,(const xmlChar*)"source", (const xmlChar*)ion_tag.c_str());
|
||||
xmlNewProp(initE,(const xmlChar*)"target", (const xmlChar*)"e");
|
||||
xmlAddChild(qm_root_input,initE);
|
||||
}*/
|
||||
|
||||
{
|
||||
Comment.str("");
|
||||
Comment.clear();
|
||||
|
|
|
|||
|
|
@ -25,7 +25,7 @@
|
|||
|
||||
QPParser::QPParser()
|
||||
{
|
||||
basisName = "Gaussian-G2";
|
||||
basisName = "Gaussian";
|
||||
Normalized = "no";
|
||||
BohrUnit=true;
|
||||
MOtype="Canonical";
|
||||
|
|
@ -40,7 +40,7 @@ QPParser::QPParser()
|
|||
QPParser::QPParser(int argc, char** argv):
|
||||
QMCGaussianParserBase(argc,argv)
|
||||
{
|
||||
basisName = "Gaussian-G2";
|
||||
basisName = "Gaussian";
|
||||
Normalized = "no";
|
||||
BohrUnit=true;
|
||||
MOtype="Canonical";
|
||||
|
|
|
|||
|
|
@ -37,7 +37,7 @@ int main(int argc, char **argv)
|
|||
{
|
||||
if(argc<2)
|
||||
{
|
||||
std::cout << "Usage: convert [-gaussian|-casino|-gamesxml|-gamess|-gamessFMO|-VSVB|-QP|-Pyscf] filename " << std::endl;
|
||||
std::cout << "Usage: convert [-gaussian|-casino|-gamesxml|-gamess|-gamessFMO|-VSVB|-QP|-pyscf] filename " << std::endl;
|
||||
std::cout << "[-nojastrow -hdf5 -prefix title -addCusp -production]" << std::endl;
|
||||
std::cout << "[-psi_tag psi0 -ion_tag ion0 -gridtype log|log0|linear -first ri -last rf]" << std::endl;
|
||||
std::cout << "[-size npts -ci file.out -threshold cimin -TargetState state_number -NaturalOrbitals NumToRead]" << std::endl;
|
||||
|
|
@ -103,7 +103,7 @@ int main(int argc, char **argv)
|
|||
parser = new QPParser(argc,argv);
|
||||
in_file =argv[++iargc];
|
||||
}
|
||||
else if(a == "-Pyscf")
|
||||
else if(a == "-pyscf")
|
||||
{
|
||||
parser = new PyscfParser(argc,argv);
|
||||
in_file =argv[++iargc];
|
||||
|
|
@ -272,7 +272,7 @@ int main(int argc, char **argv)
|
|||
parser->ECP=!addCusp;
|
||||
parser->UseHDF5=usehdf5;
|
||||
if (usehdf5)
|
||||
parser->h5file=parser->Title+"orbs.h5";
|
||||
parser->h5file=parser->Title+".orbs.h5";
|
||||
parser->IonSystem.setName(ion_tag);
|
||||
parser->AllH5=allH5;
|
||||
if(allH5)
|
||||
|
|
|
|||
|
|
@ -9,6 +9,7 @@
|
|||
// Jaron T. Krogel, krogeljt@ornl.gov, Oak Ridge National Laboratory
|
||||
// Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory
|
||||
// Miguel Morales, moralessilva2@llnl.gov, Lawrence Livermore National Laboratory
|
||||
// Anouar Benali, benali@anl.gov, Argonne National Laboratory
|
||||
//
|
||||
// File created by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign
|
||||
//////////////////////////////////////////////////////////////////////////////////////
|
||||
|
|
@ -138,11 +139,12 @@ bool AtomicBasisBuilder<RFB>::putH5(hdf_archive &hin)
|
|||
hin.read(basisName,"name");
|
||||
}
|
||||
myComm->bcast(sph);
|
||||
myComm->bcast(Morder);
|
||||
myComm->bcast(CenterID);
|
||||
myComm->bcast(Normalized);
|
||||
myComm->bcast(basisName);
|
||||
|
||||
app_log()<<"<input node=\"atomicBasisSet\" name=\""<<basisName<<"\" angular=\""<<sph<<"\" elementType=\""<<CenterID<<"\" normalized=\""<<Normalized<<"\"/>"<<std::endl;
|
||||
app_log()<<"<input node=\"atomicBasisSet\" name=\""<<basisName<<"\" Morder=\""<<Morder<<"\" angular=\""<<sph<<"\" elementType=\""<<CenterID<<"\" normalized=\""<<Normalized<<"\"/>"<<std::endl;
|
||||
bool tmp_addsignforM=addsignforM;
|
||||
if(sph == "spherical")
|
||||
addsignforM=1; //include (-1)^m
|
||||
|
|
@ -166,7 +168,7 @@ bool AtomicBasisBuilder<RFB>::putH5(hdf_archive &hin)
|
|||
APP_ABORT(" Error: expandYlm='pwscf' only compatible with angular='spherical'. Aborting.\n");
|
||||
}
|
||||
}
|
||||
if(sph == "cartesia" || Morder == "Gamess")
|
||||
if(sph == "cartesian" || Morder == "Gamess")
|
||||
{
|
||||
expandlm = CARTESIAN_EXPAND;
|
||||
addsignforM=0;
|
||||
|
|
@ -581,26 +583,28 @@ int AtomicBasisBuilder<RFB>::expandYlmH5(const std::string& rnl, const QuantumNu
|
|||
else
|
||||
{
|
||||
//assign the index for real Spherical Harmonic with (l,m)
|
||||
aos->LM[num] = aos->Ylm.index(nlms[q_l],nlms[q_m]);
|
||||
// aos->LM[num] = aos->Ylm.index(nlms[q_l],nlms[q_m]);
|
||||
//radial orbitals: add only distinct orbitals
|
||||
std::map<std::string,int>::iterator rnl_it = RnlID.find(rnl);
|
||||
if(rnl_it == RnlID.end())
|
||||
{
|
||||
int nl = aos->Rnl.size();
|
||||
if(radFuncBuilder.addRadialOrbitalH5(hin,nlms))
|
||||
//assign the index for radial orbital with (n,l)
|
||||
{
|
||||
aos->NL[num] = nl;
|
||||
RnlID[rnl] = nl;
|
||||
}
|
||||
}
|
||||
else
|
||||
{
|
||||
//assign the index for radial orbital with (n,l) if repeated
|
||||
aos->NL[num] = (*rnl_it).second;
|
||||
}
|
||||
//increment number of basis functions
|
||||
num++;
|
||||
// std::map<std::string,int>::iterator rnl_it = RnlID.find(rnl);
|
||||
// if(rnl_it == RnlID.end())
|
||||
// {
|
||||
// int nl = aos->Rnl.size();
|
||||
// if(radFuncBuilder.addRadialOrbitalH5(hin,nlms))
|
||||
// //assign the index for radial orbital with (n,l)
|
||||
// {
|
||||
// aos->NL[num] = nl;
|
||||
// RnlID[rnl] = nl;
|
||||
// }
|
||||
// }
|
||||
// else
|
||||
// {
|
||||
// //assign the index for radial orbital with (n,l) if repeated
|
||||
// aos->NL[num] = (*rnl_it).second;
|
||||
// }
|
||||
// //increment number of basis functions
|
||||
// num++;
|
||||
APP_ABORT(" Error: expandYlm='pwscf' with angular='spherical' And HDF5 not implemented in AOS version of the code. Aborting.\n");
|
||||
|
||||
|
||||
}
|
||||
return num;
|
||||
|
|
|
|||
|
|
@ -21,5 +21,8 @@ ADD_CONVERTER_TEST(test_C_sto3g)
|
|||
ADD_CONVERTER_TEST(test_HCNp)
|
||||
ADD_CONVERTER_TEST(test_aldet1)
|
||||
ADD_CONVERTER_TEST(test_aldet5)
|
||||
ADD_CONVERTER_TEST(test_HDF5_LiH_qp)
|
||||
ADD_CONVERTER_TEST(test_HDF5_FeCO6)
|
||||
ADD_CONVERTER_TEST(test_HDF5_Be_ccd)
|
||||
ADD_CONVERTER_TEST(test_LiH_pyscf)
|
||||
ADD_CONVERTER_TEST(test_LiH_qp)
|
||||
|
|
|
|||
|
|
@ -41,14 +41,20 @@ def compare(gold_file,test_file):
|
|||
return True
|
||||
|
||||
|
||||
def run_test(test_name, c4q_exe, conv_inp, gold_file, expect_fail, extra_cmd_args):
|
||||
def run_test(test_name, c4q_exe, conv_inp, gold_file, expect_fail, extra_cmd_args,code):
|
||||
okay = True
|
||||
|
||||
# Example invocation of converter
|
||||
#convert4qmc -nojastrow -prefix gold -gamessAscii be.out
|
||||
|
||||
cmd = c4q_exe.split()
|
||||
cmd.extend(['-nojastrow', '-prefix', 'test', '-gamessAscii', conv_inp])
|
||||
if code=='pyscf':
|
||||
cmd.extend(['-nojastrow', '-prefix', 'test', '-pyscf', conv_inp])
|
||||
if code=='qp':
|
||||
cmd.extend(['-nojastrow', '-prefix', 'test', '-QP', conv_inp])
|
||||
if code=='gamess':
|
||||
cmd.extend(['-nojastrow', '-prefix', 'test', '-gamessAscii', conv_inp])
|
||||
|
||||
for ex_arg in extra_cmd_args:
|
||||
if ex_arg == '-ci':
|
||||
cmd.extend(['-ci', conv_inp])
|
||||
|
|
@ -80,14 +86,15 @@ def run_test(test_name, c4q_exe, conv_inp, gold_file, expect_fail, extra_cmd_arg
|
|||
print("Gold file missing")
|
||||
okay = False
|
||||
else:
|
||||
if '-hdf5' in extra_cmd_args:
|
||||
os.system('h5dump test.orbs.h5 > test.orbs.h5dump')
|
||||
if compare('gold.orbs.h5dump','test.orbs.h5dump'):
|
||||
print(" pass")
|
||||
return True
|
||||
else:
|
||||
print(" FAIL")
|
||||
return False
|
||||
if (code != 'qp'):
|
||||
if '-hdf5' in extra_cmd_args:
|
||||
os.system('h5dump test.orbs.h5 > test.orbs.h5dump')
|
||||
if compare('gold.orbs.h5dump','test.orbs.h5dump'):
|
||||
print(" pass")
|
||||
return True
|
||||
else:
|
||||
print(" FAIL")
|
||||
return False
|
||||
test_file = gold_file.replace('gold', 'test')
|
||||
okay = compare(gold_file, test_file)
|
||||
|
||||
|
|
@ -111,9 +118,23 @@ def read_extra_args():
|
|||
|
||||
|
||||
def run_one_converter_test(c4q_exe):
|
||||
code='gamess'
|
||||
if os.path.exists('pyscf'):
|
||||
code='pyscf'
|
||||
if os.path.exists('quantum_package'):
|
||||
code='qp'
|
||||
|
||||
test_name = os.path.split(os.getcwd())[-1]
|
||||
|
||||
if code=='gamess':
|
||||
conv_input_files = glob.glob('*.out')
|
||||
|
||||
if code=='pyscf':
|
||||
conv_input_files = glob.glob('*.h5')
|
||||
|
||||
if code=='qp':
|
||||
conv_input_files = glob.glob('*.dump')
|
||||
|
||||
conv_input_files = glob.glob('*.out')
|
||||
if len(conv_input_files) != 1:
|
||||
print("Unexpected number of inputs files (should be 1): ",
|
||||
len(conv_input_files))
|
||||
|
|
@ -130,9 +151,8 @@ def run_one_converter_test(c4q_exe):
|
|||
if not os.path.exists(gold_file):
|
||||
print("Gold file missing")
|
||||
return False
|
||||
|
||||
return run_test(test_name, c4q_exe, conv_input_file, gold_file,
|
||||
expect_fail, extra_cmd_args)
|
||||
expect_fail, extra_cmd_args,code)
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes">
|
||||
<basisset name="LCAOBSet">
|
||||
<atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="Be" normalized="no">
|
||||
<atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="Be" normalized="no">
|
||||
<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
|
||||
<!-- Possible substitution Be00 by a Slater-type orbital
|
||||
<basisGroup rid="Be00" n="0" l="0" type="Slater">
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes">
|
||||
<basisset name="LCAOBSet">
|
||||
<atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="C" normalized="no">
|
||||
<atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="C" normalized="no">
|
||||
<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
|
||||
<!-- Possible substitution C00 by a Slater-type orbital
|
||||
<basisGroup rid="C00" n="0" l="0" type="Slater">
|
||||
|
|
@ -50,7 +50,7 @@
|
|||
<radfunc exponent="5.500000000000e-01" contraction="1.000000000000e+00"/>
|
||||
</basisGroup>
|
||||
</atomicBasisSet>
|
||||
<atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="N" normalized="no">
|
||||
<atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="N" normalized="no">
|
||||
<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
|
||||
<!-- Possible substitution N00 by a Slater-type orbital
|
||||
<basisGroup rid="N00" n="0" l="0" type="Slater">
|
||||
|
|
@ -97,7 +97,7 @@
|
|||
<radfunc exponent="8.170000000000e-01" contraction="1.000000000000e+00"/>
|
||||
</basisGroup>
|
||||
</atomicBasisSet>
|
||||
<atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="H" normalized="no">
|
||||
<atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="H" normalized="no">
|
||||
<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
|
||||
<!-- Possible substitution H00 by a Slater-type orbital
|
||||
<basisGroup rid="H00" n="0" l="0" type="Slater">
|
||||
|
|
|
|||
Binary file not shown.
|
|
@ -721,14 +721,14 @@ GROUP "/" {
|
|||
}
|
||||
DATASET "name" {
|
||||
DATATYPE H5T_STRING {
|
||||
STRSIZE 11;
|
||||
STRSIZE 8;
|
||||
STRPAD H5T_STR_NULLTERM;
|
||||
CSET H5T_CSET_ASCII;
|
||||
CTYPE H5T_C_S1;
|
||||
}
|
||||
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
|
||||
DATA {
|
||||
(0): "Gaussian-G2"
|
||||
(0): "Gaussian"
|
||||
}
|
||||
}
|
||||
DATASET "normalized" {
|
||||
|
|
|
|||
|
|
@ -2252,14 +2252,14 @@ GROUP "/" {
|
|||
}
|
||||
DATASET "name" {
|
||||
DATATYPE H5T_STRING {
|
||||
STRSIZE 11;
|
||||
STRSIZE 8;
|
||||
STRPAD H5T_STR_NULLTERM;
|
||||
CSET H5T_CSET_ASCII;
|
||||
CTYPE H5T_C_S1;
|
||||
}
|
||||
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
|
||||
DATA {
|
||||
(0): "Gaussian-G2"
|
||||
(0): "Gaussian"
|
||||
}
|
||||
}
|
||||
DATASET "normalized" {
|
||||
|
|
@ -3183,14 +3183,14 @@ GROUP "/" {
|
|||
}
|
||||
DATASET "name" {
|
||||
DATATYPE H5T_STRING {
|
||||
STRSIZE 11;
|
||||
STRSIZE 8;
|
||||
STRPAD H5T_STR_NULLTERM;
|
||||
CSET H5T_CSET_ASCII;
|
||||
CTYPE H5T_C_S1;
|
||||
}
|
||||
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
|
||||
DATA {
|
||||
(0): "Gaussian-G2"
|
||||
(0): "Gaussian"
|
||||
}
|
||||
}
|
||||
DATASET "normalized" {
|
||||
|
|
@ -4114,14 +4114,14 @@ GROUP "/" {
|
|||
}
|
||||
DATASET "name" {
|
||||
DATATYPE H5T_STRING {
|
||||
STRSIZE 11;
|
||||
STRSIZE 8;
|
||||
STRPAD H5T_STR_NULLTERM;
|
||||
CSET H5T_CSET_ASCII;
|
||||
CTYPE H5T_C_S1;
|
||||
}
|
||||
DATASPACE SIMPLE { ( 1 ) / ( 1 ) }
|
||||
DATA {
|
||||
(0): "Gaussian-G2"
|
||||
(0): "Gaussian"
|
||||
}
|
||||
}
|
||||
DATASET "normalized" {
|
||||
|
|
|
|||
|
|
@ -0,0 +1 @@
|
|||
../test_LiH_qp/LiH.dump
|
||||
|
|
@ -0,0 +1,342 @@
|
|||
2018-01-03 18:17:58.728760-06:00
|
||||
===============
|
||||
Quantum Package
|
||||
===============
|
||||
|
||||
Git Commit: Avoid using Core v0.10.0 and stick to v0.9.1
|
||||
Git Date : Wed Dec 20 18:10:08 2017 -0600
|
||||
Git SHA1 : cfe0d25d0330f49924eca613c416b788b0907df6
|
||||
|
||||
|
||||
Task server running : tcp://127.0.1.1:41579
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.000000 s ] [ CPU TIME: 0.020000 s ] <<<<< ..
|
||||
|
||||
Read mo_guess_type
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.000000 s ] [ CPU TIME: 0.020000 s ] <<<<< ..
|
||||
|
||||
Read do_direct_integrals
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.000000 s ] [ CPU TIME: 0.020000 s ] <<<<< ..
|
||||
|
||||
Read elec_beta_num
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.000000 s ] [ CPU TIME: 0.020000 s ] <<<<< ..
|
||||
|
||||
Read ao_num
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.000000 s ] [ CPU TIME: 0.020000 s ] <<<<< ..
|
||||
|
||||
Read ao_cartesian
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.002000 s ] [ CPU TIME: 0.032000 s ] <<<<< ..
|
||||
|
||||
Read ao_power
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.004000 s ] [ CPU TIME: 0.040000 s ] <<<<< ..
|
||||
|
||||
Read ao_prim_num
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.007000 s ] [ CPU TIME: 0.060000 s ] <<<<< ..
|
||||
|
||||
Read ao_expo
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.009000 s ] [ CPU TIME: 0.076000 s ] <<<<< ..
|
||||
|
||||
Read ao_coef
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.012000 s ] [ CPU TIME: 0.092000 s ] <<<<< ..
|
||||
|
||||
Read ao_nucl
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.012000 s ] [ CPU TIME: 0.092000 s ] <<<<< ..
|
||||
|
||||
Read nucl_num
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.021000 s ] [ CPU TIME: 0.148000 s ] <<<<< ..
|
||||
|
||||
Read nucl_label
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.023000 s ] [ CPU TIME: 0.156000 s ] <<<<< ..
|
||||
|
||||
Read nucl_charge
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.024000 s ] [ CPU TIME: 0.164000 s ] <<<<< ..
|
||||
|
||||
|
||||
Nuclear Coordinates (Angstroms)
|
||||
===============================
|
||||
|
||||
================ ============ ============ ============ ============
|
||||
Atom Charge X Y Z
|
||||
================ ============ ============ ============ ============
|
||||
Li 3.000000 0.000000 0.000000 0.000000
|
||||
H 1.000000 0.000000 0.000000 1.594900
|
||||
================ ============ ============ ============ ============
|
||||
|
||||
* mo_tot_num 135
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.106000 s ] [ CPU TIME: 0.676000 s ] <<<<< ..
|
||||
|
||||
Read elec_alpha_num
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.106000 s ] [ CPU TIME: 0.680000 s ] <<<<< ..
|
||||
|
||||
Read disk_access_ao_integrals
|
||||
AO map initialized : 118587700
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.107000 s ] [ CPU TIME: 0.684000 s ] <<<<< ..
|
||||
|
||||
Read disk_access_mo_integrals
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.107000 s ] [ CPU TIME: 0.684000 s ] <<<<< ..
|
||||
|
||||
Read ao_integrals_threshold
|
||||
Providing the AO integrals
|
||||
Sorting the map
|
||||
AO integrals provided:
|
||||
Size of AO map : 339.20370292663574 MB
|
||||
Number of AO integrals : 27872730
|
||||
cpu time : 505.17200000000003 s
|
||||
wall time : 65.031999999890104 s ( x 7.7680526510157106 )
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.172000 s ] [ CPU TIME: 513.788000 s ] <<<<< ..
|
||||
|
||||
Read disk_access_mo_one_integrals
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.172000 s ] [ CPU TIME: 513.788000 s ] <<<<< ..
|
||||
|
||||
Read disk_access_ao_one_integrals
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.172000 s ] [ CPU TIME: 513.788000 s ] <<<<< ..
|
||||
|
||||
Read do_pseudo
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.195000 s ] [ CPU TIME: 513.944000 s ] <<<<< ..
|
||||
|
||||
Read level_shift
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.205000 s ] [ CPU TIME: 514.004000 s ] <<<<< ..
|
||||
|
||||
Read no_oa_or_av_opt
|
||||
Read mo_occ
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.215000 s ] [ CPU TIME: 514.080000 s ] <<<<< ..
|
||||
|
||||
Read ao_md5
|
||||
* mo_label no_label
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.478000 s ] [ CPU TIME: 515.052000 s ] <<<<< ..
|
||||
|
||||
Read disk_access_nuclear_repulsion
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.478000 s ] [ CPU TIME: 515.052000 s ] <<<<< ..
|
||||
|
||||
* Nuclear repulsion energy 0.9953801192586460
|
||||
|
||||
.. >>>>> [ WALL TIME: 67.632000 s ] [ CPU TIME: 523.540000 s ] <<<<< ..
|
||||
|
||||
Read max_dim_diis
|
||||
|
||||
.. >>>>> [ WALL TIME: 67.634000 s ] [ CPU TIME: 523.560000 s ] <<<<< ..
|
||||
|
||||
Read n_it_scf_max
|
||||
|
||||
.. >>>>> [ WALL TIME: 67.634000 s ] [ CPU TIME: 523.560000 s ] <<<<< ..
|
||||
|
||||
Read scf_algorithm
|
||||
|
||||
.. >>>>> [ WALL TIME: 67.638000 s ] [ CPU TIME: 523.584000 s ] <<<<< ..
|
||||
|
||||
Read thresh_scf
|
||||
|
||||
.. >>>>> [ WALL TIME: 67.638000 s ] [ CPU TIME: 523.584000 s ] <<<<< ..
|
||||
|
||||
Read threshold_diis
|
||||
|
||||
.. >>>>> [ WALL TIME: 67.638000 s ] [ CPU TIME: 523.584000 s ] <<<<< ..
|
||||
|
||||
==== ================ ================ ================
|
||||
N Energy Energy diff DIIS error
|
||||
==== ================ ================ ================
|
||||
1 -7.8546652695 -12.7064776412 0.3054715141 1
|
||||
2 -7.9474995311 -0.0928342617 0.1136447772 2
|
||||
3 -7.9811800576 -0.0336805265 0.0348797246 3
|
||||
4 -7.9864461088 -0.0052660512 0.0117601695 4
|
||||
5 -7.9871246478 -0.0006785390 0.0055563458 5
|
||||
6 -7.9872824092 -0.0001577614 0.0029345416 6
|
||||
7 -7.9873174006 -0.0000349914 0.0012814180 7
|
||||
8 -7.9873225389 -0.0000051383 0.0005736657 8
|
||||
9 -7.9873234618 -0.0000009229 0.0002426341 9
|
||||
10 -7.9873236127 -0.0000001510 0.0001047542 10
|
||||
11 -7.9873236402 -0.0000000274 0.0000435111 11
|
||||
12 -7.9873236448 -0.0000000046 0.0000179063 12
|
||||
13 -7.9873236453 -0.0000000005 0.0000114184 0
|
||||
14 -7.9873236455 -0.0000000002 0.0000074210 1
|
||||
15 -7.9873236456 -0.0000000001 0.0000048858 0
|
||||
==== ================ ================ ================
|
||||
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 91.637000 s ] [ CPU TIME: 685.780000 s ] <<<<< ..
|
||||
|
||||
MOs are now **Canonical**
|
||||
|
||||
Eigenvalues
|
||||
-----------
|
||||
|
||||
======== ================
|
||||
1 -2.4451968182
|
||||
2 -0.3017457099
|
||||
3 -0.0038717714
|
||||
4 0.0280896243
|
||||
5 0.0280896243
|
||||
6 0.0523240983
|
||||
7 0.0698420853
|
||||
8 0.0940237804
|
||||
9 0.0940237804
|
||||
10 0.1405044177
|
||||
11 0.1667059746
|
||||
12 0.1667059746
|
||||
13 0.1739220956
|
||||
14 0.1739220956
|
||||
15 0.1996841589
|
||||
16 0.2737654882
|
||||
17 0.2737654882
|
||||
18 0.2789235531
|
||||
19 0.3152973199
|
||||
20 0.3986359797
|
||||
21 0.3986359797
|
||||
22 0.4000135596
|
||||
23 0.4000135596
|
||||
24 0.4013799924
|
||||
25 0.4052552843
|
||||
26 0.4052552843
|
||||
27 0.4699114775
|
||||
28 0.5094605924
|
||||
29 0.5094605924
|
||||
30 0.5111656901
|
||||
31 0.5111656901
|
||||
32 0.6070338760
|
||||
33 0.7265145135
|
||||
34 0.7464609395
|
||||
35 0.7464609395
|
||||
36 0.7681323875
|
||||
37 0.7681323875
|
||||
38 0.7761629489
|
||||
39 0.7761629489
|
||||
40 0.7835569693
|
||||
41 0.7835569693
|
||||
42 0.7849230992
|
||||
43 0.7849230992
|
||||
44 0.8509967453
|
||||
45 0.9869524131
|
||||
46 0.9869524131
|
||||
47 1.0556182039
|
||||
48 1.0601287536
|
||||
49 1.0601287536
|
||||
50 1.0680654944
|
||||
51 1.0680654944
|
||||
52 1.1120506034
|
||||
53 1.1831350218
|
||||
54 1.1831350218
|
||||
55 1.2295962871
|
||||
56 1.2536141752
|
||||
57 1.2536141752
|
||||
58 1.2553111378
|
||||
59 1.2553111378
|
||||
60 1.4888822730
|
||||
61 1.4954841610
|
||||
62 1.9234567598
|
||||
63 1.9234567598
|
||||
64 1.9395490973
|
||||
65 1.9395490973
|
||||
66 2.0429488317
|
||||
67 2.0429488317
|
||||
68 2.0509539562
|
||||
69 2.0509539562
|
||||
70 2.1115727793
|
||||
71 2.1115727793
|
||||
72 2.1712783342
|
||||
73 2.1912057527
|
||||
74 2.1912057527
|
||||
75 2.2558036567
|
||||
76 2.3035304300
|
||||
77 2.3035304300
|
||||
78 2.3137419884
|
||||
79 2.3137419884
|
||||
80 2.3314440261
|
||||
81 2.3314440261
|
||||
82 2.5234216280
|
||||
83 2.5822289043
|
||||
84 2.5822289043
|
||||
85 2.7760138419
|
||||
86 2.7760138419
|
||||
87 2.7901870340
|
||||
88 2.8232792377
|
||||
89 2.8232792377
|
||||
90 2.9943029142
|
||||
91 2.9943029142
|
||||
92 3.0766975179
|
||||
93 3.2092365284
|
||||
94 3.8230694147
|
||||
95 3.8933267151
|
||||
96 3.8933267151
|
||||
97 4.2968886178
|
||||
98 4.2968886178
|
||||
99 4.6201910799
|
||||
100 4.6201910799
|
||||
101 4.6544726905
|
||||
102 5.3057173268
|
||||
103 5.3057173268
|
||||
104 5.8323931106
|
||||
105 5.8323931106
|
||||
106 5.9792346222
|
||||
107 6.3894409281
|
||||
108 6.3894409281
|
||||
109 6.5809987431
|
||||
110 10.2950715489
|
||||
111 12.7828137609
|
||||
112 12.7828137609
|
||||
113 12.8131140587
|
||||
114 12.8221381074
|
||||
115 12.8221381074
|
||||
116 12.8301095973
|
||||
117 12.8301095973
|
||||
118 12.8526274093
|
||||
119 12.8526274093
|
||||
120 12.8661721987
|
||||
121 12.8661721987
|
||||
122 13.0590371677
|
||||
123 13.0590371677
|
||||
124 13.1843456207
|
||||
125 13.2661750763
|
||||
126 13.2661750763
|
||||
127 13.6024790407
|
||||
128 14.0509516075
|
||||
129 14.0509516075
|
||||
130 14.4534785545
|
||||
131 14.4534785545
|
||||
132 14.5699123329
|
||||
133 17.2201014052
|
||||
134 17.2201014052
|
||||
135 17.5100187240
|
||||
======== ================
|
||||
|
||||
|
||||
.. >>>>> [ WALL TIME: 91.648000 s ] [ CPU TIME: 685.864000 s ] <<<<< ..
|
||||
|
||||
* Hartree-Fock energy -7.987323645629950
|
||||
|
||||
.. >>>>> [ WALL TIME: 91.663000 s ] [ CPU TIME: 685.960000 s ] <<<<< ..
|
||||
|
||||
Wall time : 1.54637m
|
||||
|
||||
|
|
@ -0,0 +1,4 @@
|
|||
2
|
||||
|
||||
Li 0 0 0
|
||||
H 0 0 1.594899884497
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1 @@
|
|||
-hdf5
|
||||
Binary file not shown.
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,37 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<!--
|
||||
|
||||
Example QMCPACK input file produced by convert4qmc
|
||||
|
||||
It is recommend to start with only the initial VMC block and adjust
|
||||
parameters based on the measured energies, variance, and statistics.
|
||||
|
||||
-->
|
||||
<!--Name and Series number of the project.-->
|
||||
<project id="gold" series="0"/>
|
||||
<!--Link to the location of the Atomic Coordinates and the location of the Wavefunction.-->
|
||||
<include href="gold.structure.xml"/>
|
||||
<include href="gold.wfnoj.xml"/>
|
||||
<!--Hamiltonian of the system.
|
||||
-->
|
||||
<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>
|
||||
<!--
|
||||
|
||||
Example initial VMC to measure initial energy and variance
|
||||
|
||||
-->
|
||||
<qmc method="vmc" move="pbyp" checkpoint="-1">
|
||||
<estimator name="LocalEnergy" hdf5="no"/>
|
||||
<parameter name="warmupSteps">100</parameter>
|
||||
<parameter name="blocks">20</parameter>
|
||||
<parameter name="steps">50</parameter>
|
||||
<parameter name="substeps">8</parameter>
|
||||
<parameter name="timestep">0.5</parameter>
|
||||
<parameter name="usedrift">no</parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -0,0 +1,30 @@
|
|||
<?xml version="1.0"?>
|
||||
<qmcsystem>
|
||||
<particleset name="ion0" size="2">
|
||||
<group name="Li">
|
||||
<parameter name="charge">3</parameter>
|
||||
<parameter name="valence">3</parameter>
|
||||
<parameter name="atomicnumber">3</parameter>
|
||||
</group>
|
||||
<group name="H">
|
||||
<parameter name="charge">1</parameter>
|
||||
<parameter name="valence">1</parameter>
|
||||
<parameter name="atomicnumber">1</parameter>
|
||||
</group>
|
||||
<attrib name="position" datatype="posArray">
|
||||
0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
|
||||
0.0000000000e+00 0.0000000000e+00 3.0139239693e+00
|
||||
</attrib>
|
||||
<attrib name="ionid" datatype="stringArray">
|
||||
Li H
|
||||
</attrib>
|
||||
</particleset>
|
||||
<particleset name="e" random="yes" randomsrc="ion0">
|
||||
<group name="u" size="2">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
<group name="d" size="2">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
</qmcsystem>
|
||||
|
|
@ -0,0 +1,17 @@
|
|||
<?xml version="1.0"?>
|
||||
<qmcsystem>
|
||||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" href="LiH.dump.orbs.h5">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="2">
|
||||
<occupation mode="ground"/>
|
||||
<coefficient size="135" spindataset="0"/>
|
||||
</determinant>
|
||||
<determinant id="downdet" size="2">
|
||||
<occupation mode="ground"/>
|
||||
<coefficient size="135" spindataset="0"/>
|
||||
</determinant>
|
||||
</slaterdeterminant>
|
||||
</determinantset>
|
||||
</wavefunction>
|
||||
</qmcsystem>
|
||||
|
|
@ -0,0 +1,20 @@
|
|||
#!/bin/bash
|
||||
|
||||
#On cooley, one needs to source quantum_package
|
||||
source /soft/applications/quantum_package/quantum_package.rc
|
||||
|
||||
#Create the input file for Quantum Package(QP) using a modified Basis Set for CC-pv5z not including the H orbitals for Li atoms as they are not handled in the AOS implementation
|
||||
qp_create_ezfio_from_xyz LiH.xyz -b 'cc-pv5z'
|
||||
|
||||
###Run Hartree Fock in parallel with 10 nodes (1 Master + 9 slaves)
|
||||
#Master needs one node only While the slave nodes will attach to this job
|
||||
mpirun -n 1 qp_run SCF LiH.ezfio &> LiH.qp.out &
|
||||
sleep 10
|
||||
mpirun -n 9 qp_run -slave qp_ao_ints LiH.ezfio &> LiH-slave.out
|
||||
wait
|
||||
|
||||
|
||||
qp_run save_for_qmcpack LiH.ezfio &> LiH.dump
|
||||
|
||||
convert4qmc -QP C2-Dump-1e-3.out -nojastrow -hdf5
|
||||
|
||||
|
|
@ -3,7 +3,7 @@
|
|||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes">
|
||||
<basisset name="LCAOBSet">
|
||||
<atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="He" normalized="no">
|
||||
<atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="He" normalized="no">
|
||||
<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
|
||||
<!-- Possible substitution He00 by a Slater-type orbital
|
||||
<basisGroup rid="He00" n="0" l="0" type="Slater">
|
||||
|
|
|
|||
Binary file not shown.
|
|
@ -0,0 +1,29 @@
|
|||
#!/usr/bin/env python
|
||||
|
||||
|
||||
# Note import path which is different to molecule code
|
||||
#from pyscf.pbc import gto, scf, df, dft
|
||||
from pyscf import gto, scf, df, dft
|
||||
import numpy
|
||||
|
||||
|
||||
cell = gto.M(
|
||||
atom ='''Li 0.0 0.0 0.0
|
||||
H 0.0 0.0 3.0139239778''',
|
||||
basis ='cc-pv5z',
|
||||
unit="bohr",
|
||||
spin=0,
|
||||
verbose = 5,
|
||||
cart=False,
|
||||
)
|
||||
|
||||
|
||||
|
||||
mf = scf.ROHF(cell)
|
||||
mf.kernel()
|
||||
|
||||
title='LiH'
|
||||
|
||||
|
||||
from PyscfToQmcpack import savetoqmcpack
|
||||
savetoqmcpack(cell,mf,title)
|
||||
|
|
@ -0,0 +1,468 @@
|
|||
#INFO: **** input file is /home/abenali/Work/Development/QMCPACK-Fork/qmcpack/tests/molecules/LiH_dimer_ae/gamess/LiH.py ****
|
||||
#!/usr/bin/env python
|
||||
|
||||
|
||||
# Note import path which is different to molecule code
|
||||
#from pyscf.pbc import gto, scf, df, dft
|
||||
from pyscf import gto, scf, df, dft
|
||||
import numpy
|
||||
|
||||
|
||||
cell = gto.M(
|
||||
atom ='''Li 0.0 0.0 0.0
|
||||
H 0.0 0.0 3.0139239778''',
|
||||
basis ='cc-pv5z',
|
||||
unit="bohr",
|
||||
spin=0,
|
||||
verbose = 5,
|
||||
cart=False,
|
||||
)
|
||||
|
||||
|
||||
|
||||
mf = scf.ROHF(cell)
|
||||
mf.kernel()
|
||||
|
||||
title='LiH'
|
||||
|
||||
|
||||
from PyscfToQmcpack import savetoqmcpack
|
||||
savetoqmcpack(cell,mf,title)
|
||||
#INFO: ******************** input file end ********************
|
||||
|
||||
|
||||
System: ('Linux', 'abenali', '4.4.0-98-generic', '#121-Ubuntu SMP Tue Oct 10 14:24:03 UTC 2017', 'x86_64', 'x86_64') Threads 8
|
||||
Python 2.7.12 (default, Nov 20 2017, 18:23:56)
|
||||
[GCC 5.4.0 20160609]
|
||||
numpy 1.11.0 scipy 0.17.0
|
||||
Date: Wed Jan 3 14:18:20 2018
|
||||
PySCF version 1.4.2
|
||||
PySCF path /home/abenali/Work/src/pyscf/pyscf
|
||||
GIT ORIG_HEAD 808f1d3b9cd2e8b16ca00c1700ac0bf6019f25ac
|
||||
GIT HEAD ref: refs/heads/master
|
||||
GIT master branch a2c75e9450d03175f956023c067213e9bf0d50e6
|
||||
|
||||
[INPUT] VERBOSE 5
|
||||
[INPUT] num atoms = 2
|
||||
[INPUT] num electrons = 4
|
||||
[INPUT] charge = 0
|
||||
[INPUT] spin (= nelec alpha-beta = 2S) = 0
|
||||
[INPUT] symmetry False subgroup None
|
||||
[INPUT] 1 Li 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr
|
||||
[INPUT] 2 H 0.000000000000 0.000000000000 1.594899884497 AA 0.000000000000 0.000000000000 3.013923977800 Bohr
|
||||
[INPUT] ---------------- BASIS SET ----------------
|
||||
[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ...
|
||||
[INPUT] H
|
||||
[INPUT] 0 0 [4 /1 ] 402 0.000279
|
||||
60.24 0.002165
|
||||
13.73 0.011201
|
||||
3.905 0.044878
|
||||
[INPUT] 0 0 [1 /1 ] 1.283 1
|
||||
[INPUT] 0 0 [1 /1 ] 0.4655 1
|
||||
[INPUT] 0 0 [1 /1 ] 0.1811 1
|
||||
[INPUT] 0 0 [1 /1 ] 0.07279 1
|
||||
[INPUT] 1 0 [1 /1 ] 4.516 1
|
||||
[INPUT] 1 0 [1 /1 ] 1.712 1
|
||||
[INPUT] 1 0 [1 /1 ] 0.649 1
|
||||
[INPUT] 1 0 [1 /1 ] 0.246 1
|
||||
[INPUT] 2 0 [1 /1 ] 2.95 1
|
||||
[INPUT] 2 0 [1 /1 ] 1.206 1
|
||||
[INPUT] 2 0 [1 /1 ] 0.493 1
|
||||
[INPUT] 3 0 [1 /1 ] 2.506 1
|
||||
[INPUT] 3 0 [1 /1 ] 0.875 1
|
||||
[INPUT] 4 0 [1 /1 ] 2.358 1
|
||||
[INPUT] Li
|
||||
[INPUT] 0 0 [10 /2 ] 29493 1.8e-05 -3e-06
|
||||
4417.101 0.000141 -2.2e-05
|
||||
1005.223 0.000739 -0.000115
|
||||
284.7009 0.003107 -0.000487
|
||||
92.86543 0.011135 -0.001746
|
||||
33.51179 0.03467 -0.00552
|
||||
13.0418 0.092171 -0.014928
|
||||
5.357536 0.199576 -0.034206
|
||||
2.279338 0.328836 -0.062155
|
||||
0.99399 0.345975 -0.095902
|
||||
[INPUT] 0 0 [1 /1 ] 0.433471 1
|
||||
[INPUT] 0 0 [1 /1 ] 0.095566 1
|
||||
[INPUT] 0 0 [1 /1 ] 0.044657 1
|
||||
[INPUT] 0 0 [1 /1 ] 0.020633 1
|
||||
[INPUT] 1 0 [3 /1 ] 11.25 0.001312
|
||||
2.5 0.009918
|
||||
0.65 0.037542
|
||||
[INPUT] 1 0 [1 /1 ] 0.25 1
|
||||
[INPUT] 1 0 [1 /1 ] 0.1 1
|
||||
[INPUT] 1 0 [1 /1 ] 0.039 1
|
||||
[INPUT] 1 0 [1 /1 ] 0.017 1
|
||||
[INPUT] 2 0 [1 /1 ] 0.55 1
|
||||
[INPUT] 2 0 [1 /1 ] 0.29 1
|
||||
[INPUT] 2 0 [1 /1 ] 0.14 1
|
||||
[INPUT] 2 0 [1 /1 ] 0.061 1
|
||||
[INPUT] 3 0 [1 /1 ] 0.35 1
|
||||
[INPUT] 3 0 [1 /1 ] 0.22 1
|
||||
[INPUT] 3 0 [1 /1 ] 0.11 1
|
||||
[INPUT] 4 0 [1 /1 ] 0.32 1
|
||||
[INPUT] 4 0 [1 /1 ] 0.16 1
|
||||
[INPUT] 5 0 [1 /1 ] 0.32 1
|
||||
nuclear repulsion = 0.995380116451987
|
||||
number of shells = 35
|
||||
number of NR pGTOs = 163
|
||||
number of NR cGTOs = 146
|
||||
basis = cc-pv5z
|
||||
ecp = {}
|
||||
CPU time: 0.63
|
||||
|
||||
|
||||
******** <class 'pyscf.scf.rohf.ROHF'> flags ********
|
||||
method = ROHF
|
||||
initial guess = minao
|
||||
damping factor = 0
|
||||
level shift factor = 0
|
||||
DIIS = <class 'pyscf.scf.diis.CDIIS'>
|
||||
DIIS start cycle = 1
|
||||
DIIS space = 8
|
||||
SCF tol = 1e-09
|
||||
SCF gradient tol = None
|
||||
max. SCF cycles = 50
|
||||
direct_scf = True
|
||||
direct_scf_tol = 1e-13
|
||||
chkfile to save SCF result = /home/abenali/Work/Development/QMCPACK-Fork/qmcpack/tests/molecules/LiH_dimer_ae/gamess/tmpkRZghc
|
||||
max_memory 4000 MB (current use 55 MB)
|
||||
num. doubly occ = 2 num. singly occ = 0
|
||||
Set gradient conv threshold to 3.16228e-05
|
||||
cond(S) = 36291.9758877
|
||||
Ecoul = 3.37659797215705
|
||||
init E= -7.75292331303951
|
||||
CPU time for initialize scf 6.37 sec, wall time 0.92 sec
|
||||
HOMO = -0.301224880147467 LUMO = -0.0297566106659263
|
||||
Roothaan mo_energy =
|
||||
[ -2.48358282 -0.30122488 -0.02975661 0.02640313 0.02640313
|
||||
0.03769004 0.06875284 0.08902899 0.08902899 0.13350013
|
||||
0.16475102 0.16475102 0.16865252 0.16865252 0.18433746
|
||||
0.26568968 0.26568968 0.27127604 0.2866769 0.36322935
|
||||
0.38952315 0.38952315 0.4009044 0.4009044 0.40259572
|
||||
0.40259572 0.48180968 0.492393 0.492393 0.50705245
|
||||
0.50705245 0.58885465 0.67840968 0.72328133 0.72328133
|
||||
0.7502207 0.7502207 0.77242695 0.77242695 0.7787798
|
||||
0.7787798 0.77995185 0.77995185 0.84367246 0.94248888
|
||||
0.94248888 0.97658977 1.05317039 1.05317039 1.05865708
|
||||
1.05865708 1.11720318 1.11720318 1.12494877 1.19936642
|
||||
1.22511091 1.22511091 1.24389687 1.24389687 1.39528206
|
||||
1.44061451 1.78736953 1.78736953 1.83596489 1.83596489
|
||||
1.99430918 1.99430918 1.99971861 1.99971861 2.00137099
|
||||
2.00137099 2.02587292 2.02587292 2.03564667 2.03564667
|
||||
2.03874873 2.03874873 2.06647634 2.06647634 2.10758097
|
||||
2.14833459 2.17675492 2.17675492 2.24069337 2.28405753
|
||||
2.28405753 2.29133588 2.29133588 2.36999376 2.36999376
|
||||
2.37588927 2.37588927 2.48848024 2.48848024 2.49478755
|
||||
2.71152764 2.74964778 2.74964778 2.80534292 2.80534292
|
||||
3.01884819 3.3304342 3.3304342 3.43688537 3.76887551
|
||||
3.92109912 3.92109912 4.40802633 4.40802633 4.48861514
|
||||
4.48861514 4.56308662 5.28136497 5.28136497 5.70411906
|
||||
5.70411906 5.93164745 6.54706588 6.54706588 6.57080843
|
||||
10.25106207 12.59928431 12.59928431 12.60045522 12.61697896
|
||||
12.61697896 12.61700025 12.61700025 12.65558936 12.65558936
|
||||
12.75527847 12.75527847 13.02270691 13.03386943 13.03386943
|
||||
13.1003455 13.1003455 13.45703284 13.9512485 13.9512485
|
||||
14.32271498 14.32271498 14.51844266 17.23168085 17.23168085
|
||||
17.37578991]
|
||||
Ecoul = 3.49605256254332
|
||||
cycle= 1 E= -7.97967476018006 delta_E= -0.227 |g|= 0.124 |ddm|= 0.402
|
||||
CPU time for cycle= 1 1.38 sec, wall time 0.18 sec
|
||||
HOMO = -0.289005302680817 LUMO = -0.00498336743914522
|
||||
Roothaan mo_energy =
|
||||
[ -2.45344818e+00 -2.89005303e-01 -4.98336744e-03 2.75795078e-02
|
||||
2.75795078e-02 5.24772746e-02 6.84700184e-02 9.27424886e-02
|
||||
9.27424886e-02 1.40392994e-01 1.65696098e-01 1.65696098e-01
|
||||
1.75073499e-01 1.75073499e-01 2.00188193e-01 2.70832752e-01
|
||||
2.70832752e-01 2.76844492e-01 3.20222597e-01 3.97167853e-01
|
||||
3.97167853e-01 4.01372419e-01 4.01372419e-01 4.01850846e-01
|
||||
4.04909334e-01 4.04909334e-01 4.69560244e-01 5.08842492e-01
|
||||
5.08842492e-01 5.11166851e-01 5.11166851e-01 6.06807696e-01
|
||||
7.31492219e-01 7.34190123e-01 7.34190123e-01 7.69114100e-01
|
||||
7.69114100e-01 7.73715059e-01 7.73715059e-01 7.83260019e-01
|
||||
7.83260019e-01 7.84020680e-01 7.84020680e-01 8.50320933e-01
|
||||
9.84126193e-01 9.84126193e-01 1.05697607e+00 1.05697607e+00
|
||||
1.06332237e+00 1.06681681e+00 1.06681681e+00 1.10564414e+00
|
||||
1.15636978e+00 1.15636978e+00 1.22797289e+00 1.24938831e+00
|
||||
1.24938831e+00 1.25490004e+00 1.25490004e+00 1.48753707e+00
|
||||
1.50088206e+00 1.89355340e+00 1.89355340e+00 1.91296978e+00
|
||||
1.91296978e+00 1.99069694e+00 1.99069694e+00 1.99234315e+00
|
||||
1.99234315e+00 1.99697197e+00 1.99697197e+00 2.01139680e+00
|
||||
2.01139680e+00 2.05296164e+00 2.05296164e+00 2.06962228e+00
|
||||
2.06962228e+00 2.07439511e+00 2.07439511e+00 2.12636994e+00
|
||||
2.17317927e+00 2.20041623e+00 2.20041623e+00 2.29330430e+00
|
||||
2.29825932e+00 2.29825932e+00 2.30362048e+00 2.30362048e+00
|
||||
2.39556487e+00 2.39556487e+00 2.45270203e+00 2.45270203e+00
|
||||
2.54474603e+00 2.60823760e+00 2.60823760e+00 2.78878665e+00
|
||||
2.78878665e+00 2.79410208e+00 2.81890480e+00 2.81890480e+00
|
||||
3.08339755e+00 3.42846125e+00 3.42846125e+00 3.56847850e+00
|
||||
3.90945284e+00 4.10070527e+00 4.10070527e+00 4.58708639e+00
|
||||
4.58708639e+00 4.67012105e+00 4.67012105e+00 4.73446379e+00
|
||||
5.48495830e+00 5.48495830e+00 5.90630966e+00 5.90630966e+00
|
||||
6.12838384e+00 6.76110469e+00 6.76110469e+00 6.77864759e+00
|
||||
1.02936505e+01 1.28506634e+01 1.28506634e+01 1.28527836e+01
|
||||
1.28668622e+01 1.28668622e+01 1.28673403e+01 1.28673403e+01
|
||||
1.28984238e+01 1.28984238e+01 1.29950835e+01 1.29950835e+01
|
||||
1.32704946e+01 1.32771194e+01 1.32771194e+01 1.33452773e+01
|
||||
1.33452773e+01 1.37037945e+01 1.42035654e+01 1.42035654e+01
|
||||
1.45721101e+01 1.45721101e+01 1.47690221e+01 1.74955587e+01
|
||||
1.74955587e+01 1.76383336e+01]
|
||||
Ecoul = 3.48242781954371
|
||||
cycle= 2 E= -7.98669422572449 delta_E= -0.00702 |g|= 0.0228 |ddm|= 0.0858
|
||||
CPU time for cycle= 2 1.36 sec, wall time 0.18 sec
|
||||
HOMO = -0.304603433872896 LUMO = -0.00362750762489192
|
||||
Roothaan mo_energy =
|
||||
[ -2.44664363e+00 -3.04603434e-01 -3.62750762e-03 2.80069422e-02
|
||||
2.80069422e-02 5.21686951e-02 6.96574291e-02 9.36826988e-02
|
||||
9.36826988e-02 1.40482820e-01 1.66787106e-01 1.66787106e-01
|
||||
1.73576237e-01 1.73576237e-01 1.99482643e-01 2.72486190e-01
|
||||
2.72486190e-01 2.78729885e-01 3.13746194e-01 3.98778819e-01
|
||||
3.98778819e-01 3.99735847e-01 3.99735847e-01 4.00519978e-01
|
||||
4.05138543e-01 4.05138543e-01 4.69850221e-01 5.08643225e-01
|
||||
5.08643225e-01 5.10917548e-01 5.10917548e-01 6.05896061e-01
|
||||
7.24497343e-01 7.37491759e-01 7.37491759e-01 7.66935264e-01
|
||||
7.66935264e-01 7.75944275e-01 7.75944275e-01 7.83160772e-01
|
||||
7.83160772e-01 7.84192275e-01 7.84192275e-01 8.49529146e-01
|
||||
9.77228308e-01 9.77228308e-01 1.05300865e+00 1.05999378e+00
|
||||
1.05999378e+00 1.06740926e+00 1.06740926e+00 1.10819901e+00
|
||||
1.15348508e+00 1.15348508e+00 1.22870008e+00 1.25307184e+00
|
||||
1.25307184e+00 1.25392387e+00 1.25392387e+00 1.47692441e+00
|
||||
1.49240970e+00 1.88275948e+00 1.88275948e+00 1.90475385e+00
|
||||
1.90475385e+00 1.99301579e+00 1.99301579e+00 1.99543378e+00
|
||||
1.99543378e+00 2.00090092e+00 2.00090092e+00 2.01278866e+00
|
||||
2.01278866e+00 2.05679964e+00 2.05679964e+00 2.07044468e+00
|
||||
2.07044468e+00 2.07510661e+00 2.07510661e+00 2.12425349e+00
|
||||
2.17405343e+00 2.19605262e+00 2.19605262e+00 2.28263587e+00
|
||||
2.30288819e+00 2.30288819e+00 2.30624270e+00 2.30624270e+00
|
||||
2.39670384e+00 2.39670384e+00 2.44491893e+00 2.44491893e+00
|
||||
2.54168209e+00 2.59138001e+00 2.59138001e+00 2.78748677e+00
|
||||
2.78939549e+00 2.78939549e+00 2.82410598e+00 2.82410598e+00
|
||||
3.07422234e+00 3.41688547e+00 3.41688547e+00 3.54774724e+00
|
||||
3.88378553e+00 4.07571541e+00 4.07571541e+00 4.56328367e+00
|
||||
4.56328367e+00 4.64608644e+00 4.64608644e+00 4.71124547e+00
|
||||
5.44711649e+00 5.44711649e+00 5.86658471e+00 5.86658471e+00
|
||||
6.09319416e+00 6.71750999e+00 6.71750999e+00 6.73487045e+00
|
||||
1.02950478e+01 1.28019240e+01 1.28019240e+01 1.28070202e+01
|
||||
1.28204682e+01 1.28204682e+01 1.28213751e+01 1.28213751e+01
|
||||
1.28496175e+01 1.28496175e+01 1.29402229e+01 1.29402229e+01
|
||||
1.32096276e+01 1.32215191e+01 1.32215191e+01 1.32900207e+01
|
||||
1.32900207e+01 1.36372673e+01 1.41398894e+01 1.41398894e+01
|
||||
1.45081852e+01 1.45081852e+01 1.47067647e+01 1.74232982e+01
|
||||
1.74232982e+01 1.75665988e+01]
|
||||
Ecoul = 3.48642165792826
|
||||
cycle= 3 E= -7.9872310461809 delta_E= -0.000537 |g|= 0.00629 |ddm|= 0.0325
|
||||
CPU time for cycle= 3 1.53 sec, wall time 0.23 sec
|
||||
HOMO = -0.302054965521633 LUMO = -0.00363443085237323
|
||||
Roothaan mo_energy =
|
||||
[ -2.44451722e+00 -3.02054966e-01 -3.63443085e-03 2.81254879e-02
|
||||
2.81254879e-02 5.23009773e-02 6.99191166e-02 9.40279796e-02
|
||||
9.40279796e-02 1.40622623e-01 1.66852939e-01 1.66852939e-01
|
||||
1.73918022e-01 1.73918022e-01 1.99650924e-01 2.73075712e-01
|
||||
2.73075712e-01 2.78997370e-01 3.14672817e-01 3.98841331e-01
|
||||
3.98841331e-01 4.00039825e-01 4.00039825e-01 4.01422144e-01
|
||||
4.05312264e-01 4.05312264e-01 4.69789493e-01 5.09480928e-01
|
||||
5.09480928e-01 5.11428983e-01 5.11428983e-01 6.06397441e-01
|
||||
7.25991092e-01 7.38495339e-01 7.38495339e-01 7.67416995e-01
|
||||
7.67416995e-01 7.76086571e-01 7.76086571e-01 7.83626766e-01
|
||||
7.83626766e-01 7.84552288e-01 7.84552288e-01 8.50100132e-01
|
||||
9.78665411e-01 9.78665411e-01 1.05519940e+00 1.06046750e+00
|
||||
1.06046750e+00 1.06823937e+00 1.06823937e+00 1.10835922e+00
|
||||
1.15446569e+00 1.15446569e+00 1.22981116e+00 1.25401598e+00
|
||||
1.25401598e+00 1.25551732e+00 1.25551732e+00 1.47944066e+00
|
||||
1.49465907e+00 1.88543974e+00 1.88543974e+00 1.90701861e+00
|
||||
1.90701861e+00 1.99311801e+00 1.99311801e+00 1.99556405e+00
|
||||
1.99556405e+00 2.00138378e+00 2.00138378e+00 2.01322145e+00
|
||||
2.01322145e+00 2.05820274e+00 2.05820274e+00 2.07247067e+00
|
||||
2.07247067e+00 2.07562972e+00 2.07562972e+00 2.12493642e+00
|
||||
2.17490259e+00 2.19799582e+00 2.19799582e+00 2.28544696e+00
|
||||
2.30406860e+00 2.30406860e+00 2.30777172e+00 2.30777172e+00
|
||||
2.39806721e+00 2.39806721e+00 2.44719630e+00 2.44719630e+00
|
||||
2.54387592e+00 2.59450742e+00 2.59450742e+00 2.79019055e+00
|
||||
2.79166418e+00 2.79166418e+00 2.82562893e+00 2.82562893e+00
|
||||
3.07692886e+00 3.41999182e+00 3.41999182e+00 3.55163642e+00
|
||||
3.88809845e+00 4.08017826e+00 4.08017826e+00 4.56834004e+00
|
||||
4.56834004e+00 4.65163722e+00 4.65163722e+00 4.71640626e+00
|
||||
5.45222675e+00 5.45222675e+00 5.87154716e+00 5.87154716e+00
|
||||
6.09914313e+00 6.72385366e+00 6.72385366e+00 6.74068321e+00
|
||||
1.02970545e+01 1.28096362e+01 1.28096362e+01 1.28150819e+01
|
||||
1.28281539e+01 1.28281539e+01 1.28291783e+01 1.28291783e+01
|
||||
1.28562971e+01 1.28562971e+01 1.29464860e+01 1.29464860e+01
|
||||
1.32169743e+01 1.32283444e+01 1.32283444e+01 1.32971159e+01
|
||||
1.32971159e+01 1.36450114e+01 1.41473798e+01 1.41473798e+01
|
||||
1.45154898e+01 1.45154898e+01 1.47145384e+01 1.74319979e+01
|
||||
1.74319979e+01 1.75753243e+01]
|
||||
Ecoul = 3.48886604537523
|
||||
cycle= 4 E= -7.98732012024731 delta_E= -8.91e-05 |g|= 0.00121 |ddm|= 0.0134
|
||||
CPU time for cycle= 4 1.47 sec, wall time 0.21 sec
|
||||
HOMO = -0.30174554800065 LUMO = -0.00384538833645006
|
||||
Roothaan mo_energy =
|
||||
[ -2.44508132e+00 -3.01745548e-01 -3.84538834e-03 2.80805284e-02
|
||||
2.80805284e-02 5.23056510e-02 6.98576015e-02 9.39332771e-02
|
||||
9.39332771e-02 1.40528099e-01 1.66728072e-01 1.66728072e-01
|
||||
1.73907028e-01 1.73907028e-01 1.99649364e-01 2.72910414e-01
|
||||
2.72910414e-01 2.78862102e-01 3.14992342e-01 3.98664138e-01
|
||||
3.98664138e-01 4.00024014e-01 4.00024014e-01 4.01401876e-01
|
||||
4.05222480e-01 4.05222480e-01 4.69668461e-01 5.09398909e-01
|
||||
5.09398909e-01 5.11205846e-01 5.11205846e-01 6.06319587e-01
|
||||
7.26106178e-01 7.38174129e-01 7.38174129e-01 7.67389544e-01
|
||||
7.67389544e-01 7.75854274e-01 7.75854274e-01 7.83576559e-01
|
||||
7.83576559e-01 7.84420387e-01 7.84420387e-01 8.50017200e-01
|
||||
9.78826167e-01 9.78826167e-01 1.05555186e+00 1.06015624e+00
|
||||
1.06015624e+00 1.06805722e+00 1.06805722e+00 1.10807106e+00
|
||||
1.15455877e+00 1.15455877e+00 1.22963681e+00 1.25365239e+00
|
||||
1.25365239e+00 1.25534655e+00 1.25534655e+00 1.47982647e+00
|
||||
1.49475104e+00 1.88577942e+00 1.88577942e+00 1.90713926e+00
|
||||
1.90713926e+00 1.99276221e+00 1.99276221e+00 1.99516995e+00
|
||||
1.99516995e+00 2.00098688e+00 2.00098688e+00 2.01290217e+00
|
||||
2.01290217e+00 2.05787313e+00 2.05787313e+00 2.07229584e+00
|
||||
2.07229584e+00 2.07535570e+00 2.07535570e+00 2.12477466e+00
|
||||
2.17465758e+00 2.19792327e+00 2.19792327e+00 2.28562606e+00
|
||||
2.30363463e+00 2.30363463e+00 2.30744768e+00 2.30744768e+00
|
||||
2.39781290e+00 2.39781290e+00 2.44743725e+00 2.44743725e+00
|
||||
2.54376867e+00 2.59503840e+00 2.59503840e+00 2.79025269e+00
|
||||
2.79141142e+00 2.79141142e+00 2.82516225e+00 2.82516225e+00
|
||||
3.07700405e+00 3.42022934e+00 3.42022934e+00 3.55209615e+00
|
||||
3.88866812e+00 4.08104403e+00 4.08104403e+00 4.56902868e+00
|
||||
4.56902868e+00 4.65224243e+00 4.65224243e+00 4.71700917e+00
|
||||
5.45332307e+00 5.45332307e+00 5.87269399e+00 5.87269399e+00
|
||||
6.09993523e+00 6.72480638e+00 6.72480638e+00 6.74172488e+00
|
||||
1.02966367e+01 1.28106620e+01 1.28106620e+01 1.28160115e+01
|
||||
1.28291505e+01 1.28291505e+01 1.28301522e+01 1.28301522e+01
|
||||
1.28574962e+01 1.28574962e+01 1.29478464e+01 1.29478464e+01
|
||||
1.32182315e+01 1.32296096e+01 1.32296096e+01 1.32983313e+01
|
||||
1.32983313e+01 1.36462349e+01 1.41486756e+01 1.41486756e+01
|
||||
1.45168154e+01 1.45168154e+01 1.47157404e+01 1.74332198e+01
|
||||
1.74332198e+01 1.75765284e+01]
|
||||
Ecoul = 3.48892208415275
|
||||
cycle= 5 E= -7.98732366713097 delta_E= -3.55e-06 |g|= 0.000135 |ddm|= 0.00253
|
||||
CPU time for cycle= 5 1.48 sec, wall time 0.22 sec
|
||||
HOMO = -0.301737822611447 LUMO = -0.00386854278739254
|
||||
Roothaan mo_energy =
|
||||
[ -2.44518448e+00 -3.01737823e-01 -3.86854279e-03 2.80701094e-02
|
||||
2.80701094e-02 5.23078166e-02 6.98415018e-02 9.39102710e-02
|
||||
9.39102710e-02 1.40506374e-01 1.66707686e-01 1.66707686e-01
|
||||
1.73896583e-01 1.73896583e-01 1.99646848e-01 2.72875815e-01
|
||||
2.72875815e-01 2.78830227e-01 3.15015397e-01 3.98637474e-01
|
||||
3.98637474e-01 4.00008718e-01 4.00008718e-01 4.01372960e-01
|
||||
4.05203366e-01 4.05203366e-01 4.69645930e-01 5.09371480e-01
|
||||
5.09371480e-01 5.11166511e-01 5.11166511e-01 6.06296601e-01
|
||||
7.26083632e-01 7.38115688e-01 7.38115688e-01 7.67367004e-01
|
||||
7.67367004e-01 7.75819917e-01 7.75819917e-01 7.83555115e-01
|
||||
7.83555115e-01 7.84393869e-01 7.84393869e-01 8.49986857e-01
|
||||
9.78812618e-01 9.78812618e-01 1.05554640e+00 1.06010700e+00
|
||||
1.06010700e+00 1.06801576e+00 1.06801576e+00 1.10801854e+00
|
||||
1.15454737e+00 1.15454737e+00 1.22959104e+00 1.25359049e+00
|
||||
1.25359049e+00 1.25529700e+00 1.25529700e+00 1.47981886e+00
|
||||
1.49471434e+00 1.88576576e+00 1.88576576e+00 1.90710843e+00
|
||||
1.90710843e+00 1.99270194e+00 1.99270194e+00 1.99510895e+00
|
||||
1.99510895e+00 2.00092746e+00 2.00092746e+00 2.01284059e+00
|
||||
2.01284059e+00 2.05781442e+00 2.05781442e+00 2.07224504e+00
|
||||
2.07224504e+00 2.07529699e+00 2.07529699e+00 2.12472483e+00
|
||||
2.17459986e+00 2.19787217e+00 2.19787217e+00 2.28559440e+00
|
||||
2.30356310e+00 2.30356310e+00 2.30738184e+00 2.30738184e+00
|
||||
2.39775185e+00 2.39775185e+00 2.44742055e+00 2.44742055e+00
|
||||
2.54371478e+00 2.59503563e+00 2.59503563e+00 2.79021386e+00
|
||||
2.79134316e+00 2.79134316e+00 2.82508173e+00 2.82508173e+00
|
||||
3.07695207e+00 3.42019838e+00 3.42019838e+00 3.55207111e+00
|
||||
3.88864325e+00 4.08105061e+00 4.08105061e+00 4.56901753e+00
|
||||
4.56901753e+00 4.65222324e+00 4.65222324e+00 4.71699334e+00
|
||||
5.45333276e+00 5.45333276e+00 5.87270926e+00 5.87270926e+00
|
||||
6.09991952e+00 6.72479294e+00 6.72479294e+00 6.74172397e+00
|
||||
1.02965428e+01 1.28106403e+01 1.28106403e+01 1.28159887e+01
|
||||
1.28291306e+01 1.28291306e+01 1.28301323e+01 1.28301323e+01
|
||||
1.28574876e+01 1.28574876e+01 1.29478481e+01 1.29478481e+01
|
||||
1.32182241e+01 1.32296041e+01 1.32296041e+01 1.32983236e+01
|
||||
1.32983236e+01 1.36462240e+01 1.41486666e+01 1.41486666e+01
|
||||
1.45168109e+01 1.45168109e+01 1.47157280e+01 1.74332013e+01
|
||||
1.74332013e+01 1.75765116e+01]
|
||||
Ecoul = 3.48882433914459
|
||||
cycle= 6 E= -7.98732368786577 delta_E= -2.07e-08 |g|= 1.85e-05 |ddm|= 0.000513
|
||||
CPU time for cycle= 6 1.36 sec, wall time 0.19 sec
|
||||
HOMO = -0.301747402058756 LUMO = -0.00387209754808773
|
||||
Roothaan mo_energy =
|
||||
[ -2.44519740e+00 -3.01747402e-01 -3.87209755e-03 2.80688506e-02
|
||||
2.80688506e-02 5.23072793e-02 6.98399577e-02 9.39078826e-02
|
||||
9.39078826e-02 1.40504327e-01 1.66705219e-01 1.66705219e-01
|
||||
1.73893635e-01 1.73893635e-01 1.99645407e-01 2.72871612e-01
|
||||
2.72871612e-01 2.78827921e-01 3.15012271e-01 3.98634061e-01
|
||||
3.98634061e-01 4.00005509e-01 4.00005509e-01 4.01369529e-01
|
||||
4.05200450e-01 4.05200450e-01 4.69644155e-01 5.09366103e-01
|
||||
5.09366103e-01 5.11161069e-01 5.11161069e-01 6.06292600e-01
|
||||
7.26077456e-01 7.38108061e-01 7.38108061e-01 7.67362941e-01
|
||||
7.67362941e-01 7.75815222e-01 7.75815222e-01 7.83550895e-01
|
||||
7.83550895e-01 7.84389501e-01 7.84389501e-01 8.49982977e-01
|
||||
9.78807029e-01 9.78807029e-01 1.05553911e+00 1.06010032e+00
|
||||
1.06010032e+00 1.06800928e+00 1.06800928e+00 1.10801449e+00
|
||||
1.15454206e+00 1.15454206e+00 1.22958448e+00 1.25358220e+00
|
||||
1.25358220e+00 1.25528833e+00 1.25528833e+00 1.47980974e+00
|
||||
1.49470554e+00 1.88575538e+00 1.88575538e+00 1.90709921e+00
|
||||
1.90709921e+00 1.99269644e+00 1.99269644e+00 1.99510263e+00
|
||||
1.99510263e+00 2.00091946e+00 2.00091946e+00 2.01283478e+00
|
||||
2.01283478e+00 2.05780412e+00 2.05780412e+00 2.07223419e+00
|
||||
2.07223419e+00 2.07529118e+00 2.07529118e+00 2.12471936e+00
|
||||
2.17459337e+00 2.19786346e+00 2.19786346e+00 2.28558398e+00
|
||||
2.30355324e+00 2.30355324e+00 2.30737246e+00 2.30737246e+00
|
||||
2.39774277e+00 2.39774277e+00 2.44741069e+00 2.44741069e+00
|
||||
2.54370416e+00 2.59502447e+00 2.59502447e+00 2.79020279e+00
|
||||
2.79133230e+00 2.79133230e+00 2.82507095e+00 2.82507095e+00
|
||||
3.07694210e+00 3.42018660e+00 3.42018660e+00 3.55205839e+00
|
||||
3.88862954e+00 4.08103616e+00 4.08103616e+00 4.56900193e+00
|
||||
4.56900193e+00 4.65220705e+00 4.65220705e+00 4.71697807e+00
|
||||
5.45331752e+00 5.45331752e+00 5.87269470e+00 5.87269470e+00
|
||||
6.09990308e+00 6.72477554e+00 6.72477554e+00 6.74170814e+00
|
||||
1.02965298e+01 1.28106204e+01 1.28106204e+01 1.28159690e+01
|
||||
1.28291111e+01 1.28291111e+01 1.28301127e+01 1.28301127e+01
|
||||
1.28574689e+01 1.28574689e+01 1.29478302e+01 1.29478302e+01
|
||||
1.32182052e+01 1.32295857e+01 1.32295857e+01 1.32983050e+01
|
||||
1.32983050e+01 1.36462048e+01 1.41486473e+01 1.41486473e+01
|
||||
1.45167922e+01 1.45167922e+01 1.47157088e+01 1.74331805e+01
|
||||
1.74331805e+01 1.75764911e+01]
|
||||
Ecoul = 3.48881691748529
|
||||
cycle= 7 E= -7.98732368830073 delta_E= -4.35e-10 |g|= 1.8e-06 |ddm|= 8.02e-05
|
||||
CPU time for cycle= 7 1.46 sec, wall time 0.19 sec
|
||||
HOMO = -0.301746471224869 LUMO = -0.00387204137933597
|
||||
Roothaan mo_energy =
|
||||
[ -2.44519697e+00 -3.01746471e-01 -3.87204138e-03 2.80688259e-02
|
||||
2.80688259e-02 5.23073736e-02 6.98399057e-02 9.39078598e-02
|
||||
9.39078598e-02 1.40504248e-01 1.66705166e-01 1.66705166e-01
|
||||
1.73893702e-01 1.73893702e-01 1.99645479e-01 2.72871617e-01
|
||||
2.72871617e-01 2.78827808e-01 3.15012638e-01 3.98634003e-01
|
||||
3.98634003e-01 4.00005533e-01 4.00005533e-01 4.01369564e-01
|
||||
4.05200422e-01 4.05200422e-01 4.69644045e-01 5.09366320e-01
|
||||
5.09366320e-01 5.11161095e-01 5.11161095e-01 6.06292722e-01
|
||||
7.26077831e-01 7.38108193e-01 7.38108193e-01 7.67362991e-01
|
||||
7.67362991e-01 7.75815184e-01 7.75815184e-01 7.83550936e-01
|
||||
7.83550936e-01 7.84389503e-01 7.84389503e-01 8.49982996e-01
|
||||
9.78807398e-01 9.78807398e-01 1.05553969e+00 1.06010035e+00
|
||||
1.06010035e+00 1.06800938e+00 1.06800938e+00 1.10801433e+00
|
||||
1.15454230e+00 1.15454230e+00 1.22958465e+00 1.25358233e+00
|
||||
1.25358233e+00 1.25528863e+00 1.25528863e+00 1.47981042e+00
|
||||
1.49470603e+00 1.88575609e+00 1.88575609e+00 1.90709975e+00
|
||||
1.90709975e+00 1.99269631e+00 1.99269631e+00 1.99510256e+00
|
||||
1.99510256e+00 2.00091952e+00 2.00091952e+00 2.01283471e+00
|
||||
2.01283471e+00 2.05780439e+00 2.05780439e+00 2.07223460e+00
|
||||
2.07223460e+00 2.07529116e+00 2.07529116e+00 2.12471939e+00
|
||||
2.17459340e+00 2.19786382e+00 2.19786382e+00 2.28558468e+00
|
||||
2.30355344e+00 2.30355344e+00 2.30737269e+00 2.30737269e+00
|
||||
2.39774302e+00 2.39774302e+00 2.44741129e+00 2.44741129e+00
|
||||
2.54370466e+00 2.59502541e+00 2.59502541e+00 2.79020347e+00
|
||||
2.79133272e+00 2.79133272e+00 2.82507122e+00 2.82507122e+00
|
||||
3.07694269e+00 3.42018742e+00 3.42018742e+00 3.55205949e+00
|
||||
3.88863078e+00 4.08103749e+00 4.08103749e+00 4.56900334e+00
|
||||
4.56900334e+00 4.65220854e+00 4.65220854e+00 4.71697947e+00
|
||||
5.45331916e+00 5.45331916e+00 5.87269637e+00 5.87269637e+00
|
||||
6.09990480e+00 6.72477745e+00 6.72477745e+00 6.74170999e+00
|
||||
1.02965303e+01 1.28106227e+01 1.28106227e+01 1.28159712e+01
|
||||
1.28291133e+01 1.28291133e+01 1.28301150e+01 1.28301150e+01
|
||||
1.28574710e+01 1.28574710e+01 1.29478323e+01 1.29478323e+01
|
||||
1.32182076e+01 1.32295880e+01 1.32295880e+01 1.32983073e+01
|
||||
1.32983073e+01 1.36462072e+01 1.41486497e+01 1.41486497e+01
|
||||
1.45167946e+01 1.45167946e+01 1.47157112e+01 1.74331832e+01
|
||||
1.74331832e+01 1.75764938e+01]
|
||||
Ecoul = 3.48881653168612
|
||||
Extra cycle E= -7.98732368830382 delta_E= -3.09e-12 |g|= 5.02e-07 |ddm|= 4.18e-06
|
||||
CPU time for scf_cycle 17.87 sec, wall time 2.52 sec
|
||||
CPU time for SCF 17.87 sec, wall time 2.52 sec
|
||||
converged SCF energy = -7.98732368830382
|
||||
Wavefunction successfuly saved to QMCPACK HDF5 Format
|
||||
Use: "convert4qmc -Pyscf LiH.h5" to generate QMCPACK input files
|
||||
|
|
@ -0,0 +1 @@
|
|||
|
||||
|
|
@ -0,0 +1,37 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<!--
|
||||
|
||||
Example QMCPACK input file produced by convert4qmc
|
||||
|
||||
It is recommend to start with only the initial VMC block and adjust
|
||||
parameters based on the measured energies, variance, and statistics.
|
||||
|
||||
-->
|
||||
<!--Name and Series number of the project.-->
|
||||
<project id="LiH" series="0"/>
|
||||
<!--Link to the location of the Atomic Coordinates and the location of the Wavefunction.-->
|
||||
<include href="LiH.structure.xml"/>
|
||||
<include href="LiH.wfnoj.xml"/>
|
||||
<!--Hamiltonian of the system.
|
||||
-->
|
||||
<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>
|
||||
<!--
|
||||
|
||||
Example initial VMC to measure initial energy and variance
|
||||
|
||||
-->
|
||||
<qmc method="vmc" move="pbyp" checkpoint="-1">
|
||||
<estimator name="LocalEnergy" hdf5="no"/>
|
||||
<parameter name="warmupSteps">100</parameter>
|
||||
<parameter name="blocks">20</parameter>
|
||||
<parameter name="steps">50</parameter>
|
||||
<parameter name="substeps">8</parameter>
|
||||
<parameter name="timestep">0.5</parameter>
|
||||
<parameter name="usedrift">no</parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -0,0 +1,30 @@
|
|||
<?xml version="1.0"?>
|
||||
<qmcsystem>
|
||||
<particleset name="ion0" size="2">
|
||||
<group name="Li">
|
||||
<parameter name="charge">3</parameter>
|
||||
<parameter name="valence">3</parameter>
|
||||
<parameter name="atomicnumber">3</parameter>
|
||||
</group>
|
||||
<group name="H">
|
||||
<parameter name="charge">1</parameter>
|
||||
<parameter name="valence">1</parameter>
|
||||
<parameter name="atomicnumber">1</parameter>
|
||||
</group>
|
||||
<attrib name="position" datatype="posArray">
|
||||
0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
|
||||
0.0000000000e+00 0.0000000000e+00 3.0139239778e+00
|
||||
</attrib>
|
||||
<attrib name="ionid" datatype="stringArray">
|
||||
Li H
|
||||
</attrib>
|
||||
</particleset>
|
||||
<particleset name="e" random="yes" randomsrc="ion0">
|
||||
<group name="u" size="2">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
<group name="d" size="2">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
</qmcsystem>
|
||||
|
|
@ -0,0 +1,17 @@
|
|||
<?xml version="1.0"?>
|
||||
<qmcsystem>
|
||||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" href="LiH.h5">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="2">
|
||||
<occupation mode="ground"/>
|
||||
<coefficient size="146" spindataset="0"/>
|
||||
</determinant>
|
||||
<determinant id="downdet" size="2">
|
||||
<occupation mode="ground"/>
|
||||
<coefficient size="146" spindataset="0"/>
|
||||
</determinant>
|
||||
</slaterdeterminant>
|
||||
</determinantset>
|
||||
</wavefunction>
|
||||
</qmcsystem>
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,342 @@
|
|||
2018-01-03 18:17:58.728760-06:00
|
||||
===============
|
||||
Quantum Package
|
||||
===============
|
||||
|
||||
Git Commit: Avoid using Core v0.10.0 and stick to v0.9.1
|
||||
Git Date : Wed Dec 20 18:10:08 2017 -0600
|
||||
Git SHA1 : cfe0d25d0330f49924eca613c416b788b0907df6
|
||||
|
||||
|
||||
Task server running : tcp://127.0.1.1:41579
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.000000 s ] [ CPU TIME: 0.020000 s ] <<<<< ..
|
||||
|
||||
Read mo_guess_type
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.000000 s ] [ CPU TIME: 0.020000 s ] <<<<< ..
|
||||
|
||||
Read do_direct_integrals
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.000000 s ] [ CPU TIME: 0.020000 s ] <<<<< ..
|
||||
|
||||
Read elec_beta_num
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.000000 s ] [ CPU TIME: 0.020000 s ] <<<<< ..
|
||||
|
||||
Read ao_num
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.000000 s ] [ CPU TIME: 0.020000 s ] <<<<< ..
|
||||
|
||||
Read ao_cartesian
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.002000 s ] [ CPU TIME: 0.032000 s ] <<<<< ..
|
||||
|
||||
Read ao_power
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.004000 s ] [ CPU TIME: 0.040000 s ] <<<<< ..
|
||||
|
||||
Read ao_prim_num
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.007000 s ] [ CPU TIME: 0.060000 s ] <<<<< ..
|
||||
|
||||
Read ao_expo
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.009000 s ] [ CPU TIME: 0.076000 s ] <<<<< ..
|
||||
|
||||
Read ao_coef
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.012000 s ] [ CPU TIME: 0.092000 s ] <<<<< ..
|
||||
|
||||
Read ao_nucl
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.012000 s ] [ CPU TIME: 0.092000 s ] <<<<< ..
|
||||
|
||||
Read nucl_num
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.021000 s ] [ CPU TIME: 0.148000 s ] <<<<< ..
|
||||
|
||||
Read nucl_label
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.023000 s ] [ CPU TIME: 0.156000 s ] <<<<< ..
|
||||
|
||||
Read nucl_charge
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.024000 s ] [ CPU TIME: 0.164000 s ] <<<<< ..
|
||||
|
||||
|
||||
Nuclear Coordinates (Angstroms)
|
||||
===============================
|
||||
|
||||
================ ============ ============ ============ ============
|
||||
Atom Charge X Y Z
|
||||
================ ============ ============ ============ ============
|
||||
Li 3.000000 0.000000 0.000000 0.000000
|
||||
H 1.000000 0.000000 0.000000 1.594900
|
||||
================ ============ ============ ============ ============
|
||||
|
||||
* mo_tot_num 135
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.106000 s ] [ CPU TIME: 0.676000 s ] <<<<< ..
|
||||
|
||||
Read elec_alpha_num
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.106000 s ] [ CPU TIME: 0.680000 s ] <<<<< ..
|
||||
|
||||
Read disk_access_ao_integrals
|
||||
AO map initialized : 118587700
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.107000 s ] [ CPU TIME: 0.684000 s ] <<<<< ..
|
||||
|
||||
Read disk_access_mo_integrals
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.107000 s ] [ CPU TIME: 0.684000 s ] <<<<< ..
|
||||
|
||||
Read ao_integrals_threshold
|
||||
Providing the AO integrals
|
||||
Sorting the map
|
||||
AO integrals provided:
|
||||
Size of AO map : 339.20370292663574 MB
|
||||
Number of AO integrals : 27872730
|
||||
cpu time : 505.17200000000003 s
|
||||
wall time : 65.031999999890104 s ( x 7.7680526510157106 )
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.172000 s ] [ CPU TIME: 513.788000 s ] <<<<< ..
|
||||
|
||||
Read disk_access_mo_one_integrals
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.172000 s ] [ CPU TIME: 513.788000 s ] <<<<< ..
|
||||
|
||||
Read disk_access_ao_one_integrals
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.172000 s ] [ CPU TIME: 513.788000 s ] <<<<< ..
|
||||
|
||||
Read do_pseudo
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.195000 s ] [ CPU TIME: 513.944000 s ] <<<<< ..
|
||||
|
||||
Read level_shift
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.205000 s ] [ CPU TIME: 514.004000 s ] <<<<< ..
|
||||
|
||||
Read no_oa_or_av_opt
|
||||
Read mo_occ
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.215000 s ] [ CPU TIME: 514.080000 s ] <<<<< ..
|
||||
|
||||
Read ao_md5
|
||||
* mo_label no_label
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.478000 s ] [ CPU TIME: 515.052000 s ] <<<<< ..
|
||||
|
||||
Read disk_access_nuclear_repulsion
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.478000 s ] [ CPU TIME: 515.052000 s ] <<<<< ..
|
||||
|
||||
* Nuclear repulsion energy 0.9953801192586460
|
||||
|
||||
.. >>>>> [ WALL TIME: 67.632000 s ] [ CPU TIME: 523.540000 s ] <<<<< ..
|
||||
|
||||
Read max_dim_diis
|
||||
|
||||
.. >>>>> [ WALL TIME: 67.634000 s ] [ CPU TIME: 523.560000 s ] <<<<< ..
|
||||
|
||||
Read n_it_scf_max
|
||||
|
||||
.. >>>>> [ WALL TIME: 67.634000 s ] [ CPU TIME: 523.560000 s ] <<<<< ..
|
||||
|
||||
Read scf_algorithm
|
||||
|
||||
.. >>>>> [ WALL TIME: 67.638000 s ] [ CPU TIME: 523.584000 s ] <<<<< ..
|
||||
|
||||
Read thresh_scf
|
||||
|
||||
.. >>>>> [ WALL TIME: 67.638000 s ] [ CPU TIME: 523.584000 s ] <<<<< ..
|
||||
|
||||
Read threshold_diis
|
||||
|
||||
.. >>>>> [ WALL TIME: 67.638000 s ] [ CPU TIME: 523.584000 s ] <<<<< ..
|
||||
|
||||
==== ================ ================ ================
|
||||
N Energy Energy diff DIIS error
|
||||
==== ================ ================ ================
|
||||
1 -7.8546652695 -12.7064776412 0.3054715141 1
|
||||
2 -7.9474995311 -0.0928342617 0.1136447772 2
|
||||
3 -7.9811800576 -0.0336805265 0.0348797246 3
|
||||
4 -7.9864461088 -0.0052660512 0.0117601695 4
|
||||
5 -7.9871246478 -0.0006785390 0.0055563458 5
|
||||
6 -7.9872824092 -0.0001577614 0.0029345416 6
|
||||
7 -7.9873174006 -0.0000349914 0.0012814180 7
|
||||
8 -7.9873225389 -0.0000051383 0.0005736657 8
|
||||
9 -7.9873234618 -0.0000009229 0.0002426341 9
|
||||
10 -7.9873236127 -0.0000001510 0.0001047542 10
|
||||
11 -7.9873236402 -0.0000000274 0.0000435111 11
|
||||
12 -7.9873236448 -0.0000000046 0.0000179063 12
|
||||
13 -7.9873236453 -0.0000000005 0.0000114184 0
|
||||
14 -7.9873236455 -0.0000000002 0.0000074210 1
|
||||
15 -7.9873236456 -0.0000000001 0.0000048858 0
|
||||
==== ================ ================ ================
|
||||
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 91.637000 s ] [ CPU TIME: 685.780000 s ] <<<<< ..
|
||||
|
||||
MOs are now **Canonical**
|
||||
|
||||
Eigenvalues
|
||||
-----------
|
||||
|
||||
======== ================
|
||||
1 -2.4451968182
|
||||
2 -0.3017457099
|
||||
3 -0.0038717714
|
||||
4 0.0280896243
|
||||
5 0.0280896243
|
||||
6 0.0523240983
|
||||
7 0.0698420853
|
||||
8 0.0940237804
|
||||
9 0.0940237804
|
||||
10 0.1405044177
|
||||
11 0.1667059746
|
||||
12 0.1667059746
|
||||
13 0.1739220956
|
||||
14 0.1739220956
|
||||
15 0.1996841589
|
||||
16 0.2737654882
|
||||
17 0.2737654882
|
||||
18 0.2789235531
|
||||
19 0.3152973199
|
||||
20 0.3986359797
|
||||
21 0.3986359797
|
||||
22 0.4000135596
|
||||
23 0.4000135596
|
||||
24 0.4013799924
|
||||
25 0.4052552843
|
||||
26 0.4052552843
|
||||
27 0.4699114775
|
||||
28 0.5094605924
|
||||
29 0.5094605924
|
||||
30 0.5111656901
|
||||
31 0.5111656901
|
||||
32 0.6070338760
|
||||
33 0.7265145135
|
||||
34 0.7464609395
|
||||
35 0.7464609395
|
||||
36 0.7681323875
|
||||
37 0.7681323875
|
||||
38 0.7761629489
|
||||
39 0.7761629489
|
||||
40 0.7835569693
|
||||
41 0.7835569693
|
||||
42 0.7849230992
|
||||
43 0.7849230992
|
||||
44 0.8509967453
|
||||
45 0.9869524131
|
||||
46 0.9869524131
|
||||
47 1.0556182039
|
||||
48 1.0601287536
|
||||
49 1.0601287536
|
||||
50 1.0680654944
|
||||
51 1.0680654944
|
||||
52 1.1120506034
|
||||
53 1.1831350218
|
||||
54 1.1831350218
|
||||
55 1.2295962871
|
||||
56 1.2536141752
|
||||
57 1.2536141752
|
||||
58 1.2553111378
|
||||
59 1.2553111378
|
||||
60 1.4888822730
|
||||
61 1.4954841610
|
||||
62 1.9234567598
|
||||
63 1.9234567598
|
||||
64 1.9395490973
|
||||
65 1.9395490973
|
||||
66 2.0429488317
|
||||
67 2.0429488317
|
||||
68 2.0509539562
|
||||
69 2.0509539562
|
||||
70 2.1115727793
|
||||
71 2.1115727793
|
||||
72 2.1712783342
|
||||
73 2.1912057527
|
||||
74 2.1912057527
|
||||
75 2.2558036567
|
||||
76 2.3035304300
|
||||
77 2.3035304300
|
||||
78 2.3137419884
|
||||
79 2.3137419884
|
||||
80 2.3314440261
|
||||
81 2.3314440261
|
||||
82 2.5234216280
|
||||
83 2.5822289043
|
||||
84 2.5822289043
|
||||
85 2.7760138419
|
||||
86 2.7760138419
|
||||
87 2.7901870340
|
||||
88 2.8232792377
|
||||
89 2.8232792377
|
||||
90 2.9943029142
|
||||
91 2.9943029142
|
||||
92 3.0766975179
|
||||
93 3.2092365284
|
||||
94 3.8230694147
|
||||
95 3.8933267151
|
||||
96 3.8933267151
|
||||
97 4.2968886178
|
||||
98 4.2968886178
|
||||
99 4.6201910799
|
||||
100 4.6201910799
|
||||
101 4.6544726905
|
||||
102 5.3057173268
|
||||
103 5.3057173268
|
||||
104 5.8323931106
|
||||
105 5.8323931106
|
||||
106 5.9792346222
|
||||
107 6.3894409281
|
||||
108 6.3894409281
|
||||
109 6.5809987431
|
||||
110 10.2950715489
|
||||
111 12.7828137609
|
||||
112 12.7828137609
|
||||
113 12.8131140587
|
||||
114 12.8221381074
|
||||
115 12.8221381074
|
||||
116 12.8301095973
|
||||
117 12.8301095973
|
||||
118 12.8526274093
|
||||
119 12.8526274093
|
||||
120 12.8661721987
|
||||
121 12.8661721987
|
||||
122 13.0590371677
|
||||
123 13.0590371677
|
||||
124 13.1843456207
|
||||
125 13.2661750763
|
||||
126 13.2661750763
|
||||
127 13.6024790407
|
||||
128 14.0509516075
|
||||
129 14.0509516075
|
||||
130 14.4534785545
|
||||
131 14.4534785545
|
||||
132 14.5699123329
|
||||
133 17.2201014052
|
||||
134 17.2201014052
|
||||
135 17.5100187240
|
||||
======== ================
|
||||
|
||||
|
||||
.. >>>>> [ WALL TIME: 91.648000 s ] [ CPU TIME: 685.864000 s ] <<<<< ..
|
||||
|
||||
* Hartree-Fock energy -7.987323645629950
|
||||
|
||||
.. >>>>> [ WALL TIME: 91.663000 s ] [ CPU TIME: 685.960000 s ] <<<<< ..
|
||||
|
||||
Wall time : 1.54637m
|
||||
|
||||
|
|
@ -0,0 +1,4 @@
|
|||
2
|
||||
|
||||
Li 0 0 0
|
||||
H 0 0 1.594899884497
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,37 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<!--
|
||||
|
||||
Example QMCPACK input file produced by convert4qmc
|
||||
|
||||
It is recommend to start with only the initial VMC block and adjust
|
||||
parameters based on the measured energies, variance, and statistics.
|
||||
|
||||
-->
|
||||
<!--Name and Series number of the project.-->
|
||||
<project id="gold" series="0"/>
|
||||
<!--Link to the location of the Atomic Coordinates and the location of the Wavefunction.-->
|
||||
<include href="gold.structure.xml"/>
|
||||
<include href="gold.wfnoj.xml"/>
|
||||
<!--Hamiltonian of the system.
|
||||
-->
|
||||
<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>
|
||||
<!--
|
||||
|
||||
Example initial VMC to measure initial energy and variance
|
||||
|
||||
-->
|
||||
<qmc method="vmc" move="pbyp" checkpoint="-1">
|
||||
<estimator name="LocalEnergy" hdf5="no"/>
|
||||
<parameter name="warmupSteps">100</parameter>
|
||||
<parameter name="blocks">20</parameter>
|
||||
<parameter name="steps">50</parameter>
|
||||
<parameter name="substeps">8</parameter>
|
||||
<parameter name="timestep">0.5</parameter>
|
||||
<parameter name="usedrift">no</parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -0,0 +1,30 @@
|
|||
<?xml version="1.0"?>
|
||||
<qmcsystem>
|
||||
<particleset name="ion0" size="2">
|
||||
<group name="Li">
|
||||
<parameter name="charge">3</parameter>
|
||||
<parameter name="valence">3</parameter>
|
||||
<parameter name="atomicnumber">3</parameter>
|
||||
</group>
|
||||
<group name="H">
|
||||
<parameter name="charge">1</parameter>
|
||||
<parameter name="valence">1</parameter>
|
||||
<parameter name="atomicnumber">1</parameter>
|
||||
</group>
|
||||
<attrib name="position" datatype="posArray">
|
||||
0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
|
||||
0.0000000000e+00 0.0000000000e+00 3.0139239693e+00
|
||||
</attrib>
|
||||
<attrib name="ionid" datatype="stringArray">
|
||||
Li H
|
||||
</attrib>
|
||||
</particleset>
|
||||
<particleset name="e" random="yes" randomsrc="ion0">
|
||||
<group name="u" size="2">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
<group name="d" size="2">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
</qmcsystem>
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,20 @@
|
|||
#!/bin/bash
|
||||
|
||||
#On cooley, one needs to source quantum_package
|
||||
source /soft/applications/quantum_package/quantum_package.rc
|
||||
|
||||
#Create the input file for Quantum Package(QP) using a modified Basis Set for CC-pv5z not including the H orbitals for Li atoms as they are not handled in the AOS implementation
|
||||
qp_create_ezfio_from_xyz LiH.xyz -b 'cc-pv5z'
|
||||
|
||||
###Run Hartree Fock in parallel with 10 nodes (1 Master + 9 slaves)
|
||||
#Master needs one node only While the slave nodes will attach to this job
|
||||
mpirun -n 1 qp_run SCF LiH.ezfio &> LiH.qp.out &
|
||||
sleep 10
|
||||
mpirun -n 9 qp_run -slave qp_ao_ints LiH.ezfio &> LiH-slave.out
|
||||
wait
|
||||
|
||||
|
||||
qp_run save_for_qmcpack LiH.ezfio &> LiH.dump
|
||||
|
||||
convert4qmc -QP C2-Dump-1e-3.out -nojastrow
|
||||
|
||||
|
|
@ -3,7 +3,7 @@
|
|||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes">
|
||||
<basisset name="LCAOBSet">
|
||||
<atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="O" normalized="no">
|
||||
<atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="O" normalized="no">
|
||||
<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
|
||||
<!-- Possible substitution O00 by a Slater-type orbital
|
||||
<basisGroup rid="O00" n="0" l="0" type="Slater">
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes">
|
||||
<basisset name="LCAOBSet">
|
||||
<atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="H" normalized="no">
|
||||
<atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="H" normalized="no">
|
||||
<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
|
||||
<!-- Possible substitution H00 by a Slater-type orbital
|
||||
<basisGroup rid="H00" n="0" l="0" type="Slater">
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes">
|
||||
<basisset name="LCAOBSet">
|
||||
<atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="H" normalized="no">
|
||||
<atomicBasisSet name="Gaussian" angular="cartesian" type="Gaussian" elementType="H" normalized="no">
|
||||
<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
|
||||
<!-- Possible substitution H00 by a Slater-type orbital
|
||||
<basisGroup rid="H00" n="0" l="0" type="Slater">
|
||||
|
|
|
|||
|
|
@ -6,7 +6,9 @@
|
|||
|
||||
SUBDIRS("Li2_STO_ae")
|
||||
SUBDIRS("C2_pp")
|
||||
SUBDIRS("LiH_dimer_ae")
|
||||
SUBDIRS("LiH_dimer_ae_gms")
|
||||
SUBDIRS("LiH_dimer_ae_pyscf")
|
||||
SUBDIRS("LiH_dimer_ae_qp")
|
||||
SUBDIRS("LiH_dimer_pp")
|
||||
SUBDIRS("H2_ae")
|
||||
SUBDIRS("H4_ae")
|
||||
|
|
|
|||
|
|
@ -0,0 +1,46 @@
|
|||
|
||||
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 LIH_SCALARS "kinetic" "163.30 4.24") # kinetic energy
|
||||
LIST(APPEND LIH_SCALARS "totenergy" "-250.415 4.24") # total energy
|
||||
LIST(APPEND LIH_SCALARS "eeenergy" "568.46 0.13") # e-e energy
|
||||
LIST(APPEND LIH_SCALARS "samples" "32000 0.0") # samples
|
||||
# LIST(APPEND LIH_SCALARS "flux" "0.0 0.1") # sampling check, should be zero
|
||||
|
||||
QMC_RUN_AND_CHECK(short-FeCO6_gms-vmc_b3lyp_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/FeCO6_b3lyp_gms"
|
||||
vmc_b3lyp_noj
|
||||
vmc_b3lyp_noj.in.xml
|
||||
16 1
|
||||
TRUE
|
||||
0 FeCO6_GMS_SCALARS # VMC
|
||||
)
|
||||
|
||||
QMC_RUN_AND_CHECK(short-FeCO6_gms-vmc_b3lyp_noj
|
||||
"${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(short-FeCO6_gms-vmc_b3lyp_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/FeCO6_b3lyp_gms"
|
||||
vmc_b3lyp_noj
|
||||
vmc_b3lyp_noj.in.xml
|
||||
1 16
|
||||
TRUE
|
||||
0 FeCO6_GMS_SCALARS # VMC
|
||||
)
|
||||
ELSE()
|
||||
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_gms tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
|
||||
ENDIF()
|
||||
|
||||
Binary file not shown.
|
|
@ -0,0 +1,46 @@
|
|||
<?xml version="1.0"?>
|
||||
<qmcsystem>
|
||||
<particleset name="ion0" size="13">
|
||||
<group name="Fe">
|
||||
<parameter name="charge">16</parameter>
|
||||
<parameter name="valence">16</parameter>
|
||||
<parameter name="atomicnumber">26</parameter>
|
||||
</group>
|
||||
<group name="C">
|
||||
<parameter name="charge">4</parameter>
|
||||
<parameter name="valence">2</parameter>
|
||||
<parameter name="atomicnumber">6</parameter>
|
||||
</group>
|
||||
<group name="O">
|
||||
<parameter name="charge">6</parameter>
|
||||
<parameter name="valence">4</parameter>
|
||||
<parameter name="atomicnumber">8</parameter>
|
||||
</group>
|
||||
<attrib name="position" datatype="posArray">
|
||||
2.4566000000e-06 -1.8900000000e-07 -1.8900000000e-07
|
||||
6.9920000000e-06 -1.3642687800e-02 4.4230707260e+00
|
||||
-5.6502800000e-05 -7.8540602500e-02 6.5288519205e+00
|
||||
4.3520243988e+00 -2.5889200000e-05 -2.5511300000e-05
|
||||
6.4595484876e+00 -3.2125300000e-05 -3.1747400000e-05
|
||||
-4.3520157061e+00 2.5133400000e-05 2.4755400000e-05
|
||||
-6.4595397949e+00 3.1558400000e-05 3.1180500000e-05
|
||||
-3.5905000000e-06 1.3643065700e-02 -4.4230705371e+00
|
||||
4.7243100000e-05 7.8541169400e-02 -6.5288515426e+00
|
||||
-5.2912000000e-06 -4.4162633661e+00 1.2432696200e-02
|
||||
4.5353400000e-05 -6.5221010634e+00 7.7918693700e-02
|
||||
6.9920000000e-06 4.4162635551e+00 -1.2432129300e-02
|
||||
-6.1605100000e-05 6.5221012524e+00 -7.7917937800e-02
|
||||
</attrib>
|
||||
<attrib name="ionid" datatype="stringArray">
|
||||
Fe C O C O C O C O C O C O
|
||||
</attrib>
|
||||
</particleset>
|
||||
<particleset name="e" random="yes" randomsrc="ion0">
|
||||
<group name="u" size="39">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
<group name="d" size="35">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
</qmcsystem>
|
||||
|
|
@ -0,0 +1,17 @@
|
|||
<?xml version="1.0"?>
|
||||
<qmcsystem>
|
||||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" href="FeCO6.orbs.h5">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="39">
|
||||
<occupation mode="ground"/>
|
||||
<coefficient size="411" spindataset="0"/>
|
||||
</determinant>
|
||||
<determinant id="downdet" size="35">
|
||||
<occupation mode="ground"/>
|
||||
<coefficient size="411" spindataset="0"/>
|
||||
</determinant>
|
||||
</slaterdeterminant>
|
||||
</determinantset>
|
||||
</wavefunction>
|
||||
</qmcsystem>
|
||||
|
|
@ -0,0 +1,581 @@
|
|||
! File created by the GAMESS Input Deck Generator Plugin for Avogadro
|
||||
$CONTRL SCFTYP=ROHF RUNTYP=ENERGY DFTTYP=B3LYP MULT=5
|
||||
ISPHER=1 EXETYP=RUN COORD=UNIQUE MAXIT=200 ICHARG=2 ECP=READ $END
|
||||
$SYSTEM MEMORY=150000000 $END
|
||||
$GUESS GUESS=HUCKEL $END
|
||||
$SCF DIRSCF=.TRUE. DIIS=.TRUE. DAMP=.TRUE. ETHRSH=1.0 SWDIIS=0.009 $END
|
||||
$ECP
|
||||
Fe-QMC_SC GEN 10 2
|
||||
3
|
||||
16.00000000 1 3.72075632
|
||||
59.53210107 3 3.92321272
|
||||
-68.75847841 2 3.89595440
|
||||
1
|
||||
112.92561163 2 10.42343546
|
||||
1
|
||||
52.55882759 2 8.41664076
|
||||
C-QMC GEN 2 1
|
||||
3
|
||||
4.00000000 1 8.35973821
|
||||
33.43895285 3 4.48361888
|
||||
-19.17537323 2 3.93831258
|
||||
1
|
||||
22.55164191 2 5.02991637
|
||||
O-QMC GEN 2 1
|
||||
3
|
||||
6.00000000 1 9.29793903
|
||||
55.78763416 3 8.86492204
|
||||
-38.81978498 2 8.62925665
|
||||
1
|
||||
38.41914135 2 8.71924452
|
||||
C-QMC
|
||||
O-QMC
|
||||
C-QMC
|
||||
O-QMC
|
||||
C-QMC
|
||||
O-QMC
|
||||
C-QMC
|
||||
O-QMC
|
||||
C-QMC
|
||||
O-QMC
|
||||
$END
|
||||
|
||||
$DATA
|
||||
Title
|
||||
C1
|
||||
Fe 26.0 0.0000013 -0.0000001 -0.0000001
|
||||
s 8 1.00
|
||||
1 25.882657 -0.010318
|
||||
2 14.037755 0.230364
|
||||
3 9.007794 -0.566551
|
||||
4 2.068350 0.544437
|
||||
5 0.993498 0.540001
|
||||
6 0.471151 0.143115
|
||||
7 0.102489 0.007386
|
||||
8 0.036902 0.001869
|
||||
s 8 1.00
|
||||
1 25.882657 0.000341
|
||||
2 14.037755 -0.047646
|
||||
3 9.007794 0.136465
|
||||
4 2.068350 -0.153371
|
||||
5 0.993498 -0.288555
|
||||
6 0.471151 -0.044212
|
||||
7 0.102489 0.704768
|
||||
8 0.036902 0.415407
|
||||
s 8 1.00
|
||||
1 25.882657 -0.030967
|
||||
2 14.037755 -0.034192
|
||||
3 9.007794 0.383443
|
||||
4 2.068350 -1.259192
|
||||
5 0.993498 -0.098913
|
||||
6 0.471151 1.194321
|
||||
7 0.102489 0.555024
|
||||
8 0.036902 -1.077563
|
||||
s 8 1.00
|
||||
1 25.882657 0.429968
|
||||
2 14.037755 -1.786544
|
||||
3 9.007794 1.482641
|
||||
4 2.068350 2.684004
|
||||
5 0.993498 -6.152490
|
||||
6 0.471151 4.806621
|
||||
7 0.102489 -2.134831
|
||||
8 0.036902 0.805728
|
||||
s 1 1.00
|
||||
1 0.017500 1.000000
|
||||
p 7 1.00
|
||||
1 16.659389 0.007223
|
||||
2 10.450653 -0.070315
|
||||
3 4.183289 0.229161
|
||||
4 2.117962 0.393199
|
||||
5 1.064494 0.361596
|
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||||
6 5.602818 -0.128627
|
||||
7 11.980245 0.012024
|
||||
8 25.616801 0.000407
|
||||
9 54.775216 -0.000076
|
||||
s 1 1.00
|
||||
1 1.686633 1.000000
|
||||
s 1 1.00
|
||||
1 0.237997 1.000000
|
||||
p 9 1.00
|
||||
1 0.083598 0.044958
|
||||
2 0.167017 0.150175
|
||||
3 0.333673 0.255999
|
||||
4 0.666627 0.281879
|
||||
5 1.331816 0.242835
|
||||
6 2.660761 0.161134
|
||||
7 5.315785 0.082308
|
||||
8 10.620108 0.039899
|
||||
9 21.217318 0.004679
|
||||
p 1 1.00
|
||||
1 0.184696 1.000000
|
||||
p 1 1.00
|
||||
1 0.600621 1.000000
|
||||
d 1 1.00
|
||||
1 0.669340 1.000000
|
||||
d 1 1.00
|
||||
1 2.404278 1.000000
|
||||
f 1 1.00
|
||||
1 1.423104 1.000000
|
||||
|
||||
$END
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,24 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<project id="vmc_b3lyp_noj" series="0"/>
|
||||
<include href="FeCO6.structure.xml"/>
|
||||
<include href="FeCO6.wfnoj.xml"/>
|
||||
<hamiltonian name="h0" type="generic" target="e">
|
||||
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
||||
<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
|
||||
<pairpot name="PseudoPot" type="pseudo" source="ion0" wavefunction="psi0" format="xml">
|
||||
<pseudo elementType="C" href="C.BFD.xml"/>
|
||||
<pseudo elementType="Fe" href="Fe.BFD.xml"/>
|
||||
<pseudo elementType="O" href="O.BFD.xml"/>
|
||||
</pairpot>
|
||||
</hamiltonian>
|
||||
<qmc method="vmc" move="pbyp">
|
||||
<parameter name="walkers" > 1 </parameter>
|
||||
<parameter name="blocks" > 100 </parameter>
|
||||
<parameter name="steps" > 1000 </parameter>
|
||||
<parameter name="subSteps" > 3 </parameter>
|
||||
<parameter name="timestep" > 0.4 </parameter>
|
||||
<parameter name="warmupSteps" > 50 </parameter>
|
||||
<parameter name="samples" > 1600000 </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -0,0 +1 @@
|
|||
../../../pseudopotentials/BFD/C.BFD.xml
|
||||
|
|
@ -0,0 +1,46 @@
|
|||
|
||||
IF (NOT QMC_CUDA)
|
||||
IF (NOT QMC_COMPLEX)
|
||||
#
|
||||
# LiH molecular dimer gaussian tests, all electron
|
||||
# Also check results for different number of mpi tasks and threads keeping total constant
|
||||
#
|
||||
LIST(APPEND LIH_SCALARS "kinetic" "165.48 0.36") # kinetic energy
|
||||
LIST(APPEND LIH_SCALARS "totenergy" "-250.8138 0.0015") # total energy
|
||||
LIST(APPEND LIH_SCALARS "eeenergy" "595.54 0.11") # e-e energy
|
||||
LIST(APPEND LIH_SCALARS "samples" "32000 0.0") # samples
|
||||
# LIST(APPEND LIH_SCALARS "flux" "0.0 0.1") # sampling check, should be zero
|
||||
|
||||
QMC_RUN_AND_CHECK(short-FeCO6_pyscf-vmc_b3lyp_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/FeCO6_b3lyp_pyscf"
|
||||
vmc_b3lyp_noj
|
||||
vmc_b3lyp_noj.in.xml
|
||||
16 1
|
||||
TRUE
|
||||
0 FeCO6_PYSCF_SCALARS # VMC
|
||||
)
|
||||
|
||||
QMC_RUN_AND_CHECK(short-FeCO6_pyscf-vmc_b3lyp_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/FeCO6_b3lyp_pyscf"
|
||||
vmc_b3lyp_noj
|
||||
vmc_b3lyp_noj.in.xml
|
||||
4 4
|
||||
TRUE
|
||||
0 FeCO6_PYSCF_SCALARS # VMC
|
||||
)
|
||||
|
||||
QMC_RUN_AND_CHECK(short-FeCO6_pyscf-vmc_b3lyp_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/FeCO6_b3lyp_pyscf"
|
||||
vmc_b3lyp_noj
|
||||
vmc_b3lyp_noj.in.xml
|
||||
1 16
|
||||
TRUE
|
||||
0 FeCO6_PYSCF_SCALARS # VMC
|
||||
)
|
||||
ELSE()
|
||||
MESSAGE("Skipping FeCO6_b3lyp_pyscf 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)")
|
||||
ENDIF()
|
||||
|
||||
|
|
@ -0,0 +1 @@
|
|||
../../../pseudopotentials/BFD/Fe.BFD.xml
|
||||
Binary file not shown.
|
|
@ -0,0 +1,46 @@
|
|||
<?xml version="1.0"?>
|
||||
<qmcsystem>
|
||||
<particleset name="ion0" size="13">
|
||||
<group name="Fe">
|
||||
<parameter name="charge">16</parameter>
|
||||
<parameter name="valence">16</parameter>
|
||||
<parameter name="atomicnumber">26</parameter>
|
||||
</group>
|
||||
<group name="C">
|
||||
<parameter name="charge">4</parameter>
|
||||
<parameter name="valence">4</parameter>
|
||||
<parameter name="atomicnumber">6</parameter>
|
||||
</group>
|
||||
<group name="O">
|
||||
<parameter name="charge">6</parameter>
|
||||
<parameter name="valence">6</parameter>
|
||||
<parameter name="atomicnumber">8</parameter>
|
||||
</group>
|
||||
<attrib name="position" datatype="posArray">
|
||||
2.4566439619e-06 -1.8897261246e-07 -1.8897261246e-07
|
||||
6.9919866609e-06 -1.3642688784e-02 4.4230710463e+00
|
||||
-5.6502811124e-05 -7.8540608217e-02 6.5288523933e+00
|
||||
4.3520247140e+00 -2.5889247907e-05 -2.5511302682e-05
|
||||
6.4595489554e+00 -3.2125344118e-05 -3.1747398893e-05
|
||||
-4.3520160212e+00 2.5133357457e-05 2.4755412232e-05
|
||||
-6.4595402626e+00 3.1558426280e-05 3.1180481055e-05
|
||||
-3.5904796367e-06 1.3643066729e-02 -4.4230708574e+00
|
||||
4.7243153114e-05 7.8541175134e-02 -6.5288520154e+00
|
||||
-5.2912331488e-06 -4.4162636859e+00 1.2432697146e-02
|
||||
4.5353426990e-05 -6.5221015357e+00 7.7918699349e-02
|
||||
6.9919866609e-06 4.4162638749e+00 -1.2432130228e-02
|
||||
-6.1605071661e-05 6.5221017247e+00 -7.7917943459e-02
|
||||
</attrib>
|
||||
<attrib name="ionid" datatype="stringArray">
|
||||
Fe C O C O C O C O C O C O
|
||||
</attrib>
|
||||
</particleset>
|
||||
<particleset name="e" random="yes" randomsrc="ion0">
|
||||
<group name="u" size="40">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
<group name="d" size="36">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
</qmcsystem>
|
||||
|
|
@ -0,0 +1,17 @@
|
|||
<?xml version="1.0"?>
|
||||
<qmcsystem>
|
||||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" href="FeCO6.h5">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="40">
|
||||
<occupation mode="ground"/>
|
||||
<coefficient size="487" spindataset="0"/>
|
||||
</determinant>
|
||||
<determinant id="downdet" size="36">
|
||||
<occupation mode="ground"/>
|
||||
<coefficient size="487" spindataset="0"/>
|
||||
</determinant>
|
||||
</slaterdeterminant>
|
||||
</determinantset>
|
||||
</wavefunction>
|
||||
</qmcsystem>
|
||||
|
|
@ -0,0 +1 @@
|
|||
../../../pseudopotentials/BFD/O.BFD.xml
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,54 @@
|
|||
#!/usr/bin/env python
|
||||
|
||||
'''
|
||||
Gamma point Hartree-Fock/DFT
|
||||
The 2-electron integrals are computed using Poisson solver with FFT by default.
|
||||
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
|
||||
import numpy
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
cell = gto.M(
|
||||
atom ='''
|
||||
Fe 0.0000013 -0.0000001 -0.0000001
|
||||
C 0.0000037 -0.0072194 2.3405884
|
||||
O -0.0000299 -0.0415619 3.4549199
|
||||
C 2.3029923 -0.0000137 -0.0000135
|
||||
O 3.4182461 -0.0000170 -0.0000168
|
||||
C -2.3029877 0.0000133 0.0000131
|
||||
O -3.4182415 0.0000167 0.0000165
|
||||
C -0.0000019 0.0072196 -2.3405883
|
||||
O 0.0000250 0.0415622 -3.4549197
|
||||
C -0.0000028 -2.3369861 0.0065791
|
||||
O 0.0000240 -3.4513475 0.0412328
|
||||
C 0.0000037 2.3369862 -0.0065788
|
||||
O -0.0000326 3.4513476 -0.0412324
|
||||
''',
|
||||
basis ='bfd-vtz',
|
||||
ecp='bfd',
|
||||
unit="angstrom",
|
||||
spin=4,
|
||||
verbose = 5,
|
||||
cart=True,
|
||||
)
|
||||
|
||||
|
||||
|
||||
|
||||
#mf = dft.RKS(cell).density_fit()
|
||||
mf = dft.RKS(cell)
|
||||
mf.xc = 'b3lyp'
|
||||
mf.kernel()
|
||||
|
||||
title='FeCO6'
|
||||
|
||||
|
||||
from PyscfToQmcpack import savetoqmcpack
|
||||
savetoqmcpack(cell,mf,title)
|
||||
|
|
@ -0,0 +1,24 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<project id="vmc_b3lyp_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" > 100 </parameter>
|
||||
<parameter name="steps" > 1000 </parameter>
|
||||
<parameter name="subSteps" > 3 </parameter>
|
||||
<parameter name="timestep" > 0.4 </parameter>
|
||||
<parameter name="warmupSteps" > 50 </parameter>
|
||||
<parameter name="samples" > 160000 </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -12,7 +12,7 @@ IF (NOT QMC_CUDA)
|
|||
# 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
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae"
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_gms"
|
||||
vmc_hf_noj
|
||||
vmc_hf_noj.in.xml
|
||||
16 1
|
||||
|
|
@ -21,7 +21,7 @@ IF (NOT QMC_CUDA)
|
|||
)
|
||||
|
||||
QMC_RUN_AND_CHECK(short-LiH_dimer_ae-vmc_hf_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae"
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_gms"
|
||||
vmc_hf_noj
|
||||
vmc_hf_noj.in.xml
|
||||
4 4
|
||||
|
|
@ -30,7 +30,7 @@ IF (NOT QMC_CUDA)
|
|||
)
|
||||
|
||||
QMC_RUN_AND_CHECK(short-LiH_dimer_ae-vmc_hf_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae"
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_gms"
|
||||
vmc_hf_noj
|
||||
vmc_hf_noj.in.xml
|
||||
1 16
|
||||
|
|
@ -0,0 +1,46 @@
|
|||
|
||||
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 LIH_SCALARS "kinetic" "8.084 0.035") # kinetic energy
|
||||
LIST(APPEND LIH_SCALARS "totenergy" "-7.9498 0.0032") # total energy
|
||||
LIST(APPEND LIH_SCALARS "eeenergy" "3.4307 0.0033") # 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
|
||||
|
||||
QMC_RUN_AND_CHECK(short-LiH_dimer_ae_pyscf-vmc_hf_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_pyscf"
|
||||
vmc_hf_noj
|
||||
vmc_hf_noj.in.xml
|
||||
16 1
|
||||
TRUE
|
||||
0 LIH_SCALARS # VMC
|
||||
)
|
||||
|
||||
QMC_RUN_AND_CHECK(short-LiH_dimer_ae_pyscf-vmc_hf_noj
|
||||
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_pyscf"
|
||||
vmc_hf_noj
|
||||
vmc_hf_noj.in.xml
|
||||
4 4
|
||||
TRUE
|
||||
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
|
||||
1 16
|
||||
TRUE
|
||||
0 LIH_SCALARS # VMC
|
||||
)
|
||||
ELSE()
|
||||
MESSAGE("Skipping LiH_dimer_ae tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
|
||||
ENDIF()
|
||||
ELSE()
|
||||
MESSAGE("Skipping LiH_dimer_ae tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
|
||||
ENDIF()
|
||||
|
||||
Binary file not shown.
|
|
@ -0,0 +1,30 @@
|
|||
<?xml version="1.0"?>
|
||||
<qmcsystem>
|
||||
<particleset name="ion0" size="2">
|
||||
<group name="Li">
|
||||
<parameter name="charge">3</parameter>
|
||||
<parameter name="valence">3</parameter>
|
||||
<parameter name="atomicnumber">3</parameter>
|
||||
</group>
|
||||
<group name="H">
|
||||
<parameter name="charge">1</parameter>
|
||||
<parameter name="valence">1</parameter>
|
||||
<parameter name="atomicnumber">1</parameter>
|
||||
</group>
|
||||
<attrib name="position" datatype="posArray">
|
||||
0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
|
||||
0.0000000000e+00 0.0000000000e+00 3.0139239778e+00
|
||||
</attrib>
|
||||
<attrib name="ionid" datatype="stringArray">
|
||||
Li H
|
||||
</attrib>
|
||||
</particleset>
|
||||
<particleset name="e" random="yes" randomsrc="ion0">
|
||||
<group name="u" size="2">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
<group name="d" size="2">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
</qmcsystem>
|
||||
|
|
@ -0,0 +1,17 @@
|
|||
<?xml version="1.0"?>
|
||||
<qmcsystem>
|
||||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" href="LiH-pyscf.h5">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="2">
|
||||
<occupation mode="ground"/>
|
||||
<coefficient size="135" spindataset="0"/>
|
||||
</determinant>
|
||||
<determinant id="downdet" size="2">
|
||||
<occupation mode="ground"/>
|
||||
<coefficient size="135" spindataset="0"/>
|
||||
</determinant>
|
||||
</slaterdeterminant>
|
||||
</determinantset>
|
||||
</wavefunction>
|
||||
</qmcsystem>
|
||||
|
|
@ -0,0 +1,80 @@
|
|||
#!/usr/bin/env python
|
||||
|
||||
|
||||
# Note import path which is different to molecule code
|
||||
#from pyscf.pbc import gto, scf, df, dft
|
||||
from pyscf import gto, scf, df, dft
|
||||
import numpy
|
||||
|
||||
|
||||
cell = gto.M(
|
||||
atom ='''Li 0.0 0.0 0.0
|
||||
H 0.0 0.0 3.0139239778''',
|
||||
basis ={'H':'cc-pv5z','Li':gto.basis.parse('''
|
||||
#BASIS SET: (14s,7p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
|
||||
Li S
|
||||
29493.0000000 0.0000180 -0.0000030
|
||||
4417.1010000 0.0001410 -0.0000220
|
||||
1005.2230000 0.0007390 -0.0001150
|
||||
284.7009000 0.0031070 -0.0004870
|
||||
92.8654300 0.0111350 -0.0017460
|
||||
33.5117900 0.0346700 -0.0055200
|
||||
13.0418000 0.0921710 -0.0149280
|
||||
5.3575360 0.1995760 -0.0342060
|
||||
2.2793380 0.3288360 -0.0621550
|
||||
0.9939900 0.3459750 -0.0959020
|
||||
Li S
|
||||
0.4334710 1.0000000
|
||||
Li S
|
||||
0.0955660 1.0000000
|
||||
Li S
|
||||
0.0446570 1.0000000
|
||||
Li S
|
||||
0.0206330 1.0000000
|
||||
Li P
|
||||
11.2500000 0.0013120
|
||||
2.5000000 0.0099180
|
||||
0.6500000 0.0375420
|
||||
Li P
|
||||
0.2500000 1.0000000
|
||||
Li P
|
||||
0.1000000 1.0000000
|
||||
Li P
|
||||
0.0390000 1.0000000
|
||||
Li P
|
||||
0.0170000 1.0000000
|
||||
Li D
|
||||
0.5500000 1.0000000
|
||||
Li D
|
||||
0.2900000 1.0000000
|
||||
Li D
|
||||
0.1400000 1.0000000
|
||||
Li D
|
||||
0.0610000 1.0000000
|
||||
Li F
|
||||
0.3500000 1.0000000
|
||||
Li F
|
||||
0.2200000 1.0000000
|
||||
Li F
|
||||
0.1100000 1.0000000
|
||||
Li G
|
||||
0.3200000 1.0000000
|
||||
Li G
|
||||
0.1600000 1.0000000
|
||||
''')},
|
||||
unit="bohr",
|
||||
spin=0,
|
||||
verbose = 5,
|
||||
cart=False,
|
||||
)
|
||||
|
||||
|
||||
|
||||
mf = scf.ROHF(cell)
|
||||
mf.kernel()
|
||||
|
||||
title='LiH'
|
||||
|
||||
|
||||
from PyscfToQmcpack import savetoqmcpack
|
||||
savetoqmcpack(cell,mf,title)
|
||||
|
|
@ -0,0 +1,494 @@
|
|||
#INFO: **** input file is /home/abenali/Work/Development/QMCPACK-Fork/qmcpack/tests/molecules/LiH_dimer_ae_pyscf/pyscf/LiH.py ****
|
||||
#!/usr/bin/env python
|
||||
|
||||
|
||||
# Note import path which is different to molecule code
|
||||
#from pyscf.pbc import gto, scf, df, dft
|
||||
from pyscf import gto, scf, df, dft
|
||||
import numpy
|
||||
|
||||
|
||||
cell = gto.M(
|
||||
atom ='''Li 0.0 0.0 0.0
|
||||
H 0.0 0.0 3.0139239778''',
|
||||
basis ={'H':'cc-pv5z','Li':gto.basis.parse('''
|
||||
#BASIS SET: (14s,7p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
|
||||
Li S
|
||||
29493.0000000 0.0000180 -0.0000030
|
||||
4417.1010000 0.0001410 -0.0000220
|
||||
1005.2230000 0.0007390 -0.0001150
|
||||
284.7009000 0.0031070 -0.0004870
|
||||
92.8654300 0.0111350 -0.0017460
|
||||
33.5117900 0.0346700 -0.0055200
|
||||
13.0418000 0.0921710 -0.0149280
|
||||
5.3575360 0.1995760 -0.0342060
|
||||
2.2793380 0.3288360 -0.0621550
|
||||
0.9939900 0.3459750 -0.0959020
|
||||
Li S
|
||||
0.4334710 1.0000000
|
||||
Li S
|
||||
0.0955660 1.0000000
|
||||
Li S
|
||||
0.0446570 1.0000000
|
||||
Li S
|
||||
0.0206330 1.0000000
|
||||
Li P
|
||||
11.2500000 0.0013120
|
||||
2.5000000 0.0099180
|
||||
0.6500000 0.0375420
|
||||
Li P
|
||||
0.2500000 1.0000000
|
||||
Li P
|
||||
0.1000000 1.0000000
|
||||
Li P
|
||||
0.0390000 1.0000000
|
||||
Li P
|
||||
0.0170000 1.0000000
|
||||
Li D
|
||||
0.5500000 1.0000000
|
||||
Li D
|
||||
0.2900000 1.0000000
|
||||
Li D
|
||||
0.1400000 1.0000000
|
||||
Li D
|
||||
0.0610000 1.0000000
|
||||
Li F
|
||||
0.3500000 1.0000000
|
||||
Li F
|
||||
0.2200000 1.0000000
|
||||
Li F
|
||||
0.1100000 1.0000000
|
||||
Li G
|
||||
0.3200000 1.0000000
|
||||
Li G
|
||||
0.1600000 1.0000000
|
||||
''')},
|
||||
unit="bohr",
|
||||
spin=0,
|
||||
verbose = 5,
|
||||
cart=False,
|
||||
)
|
||||
|
||||
|
||||
|
||||
mf = scf.ROHF(cell)
|
||||
mf.kernel()
|
||||
|
||||
title='LiH'
|
||||
|
||||
|
||||
from PyscfToQmcpack import savetoqmcpack
|
||||
savetoqmcpack(cell,mf,title)
|
||||
#INFO: ******************** input file end ********************
|
||||
|
||||
|
||||
System: ('Linux', 'abenali', '4.4.0-98-generic', '#121-Ubuntu SMP Tue Oct 10 14:24:03 UTC 2017', 'x86_64', 'x86_64') Threads 8
|
||||
Python 2.7.12 (default, Nov 20 2017, 18:23:56)
|
||||
[GCC 5.4.0 20160609]
|
||||
numpy 1.11.0 scipy 0.17.0
|
||||
Date: Wed Jan 3 19:27:11 2018
|
||||
PySCF version 1.4.2
|
||||
PySCF path /home/abenali/Work/src/pyscf/pyscf
|
||||
GIT ORIG_HEAD 808f1d3b9cd2e8b16ca00c1700ac0bf6019f25ac
|
||||
GIT HEAD ref: refs/heads/master
|
||||
GIT master branch a2c75e9450d03175f956023c067213e9bf0d50e6
|
||||
|
||||
[INPUT] VERBOSE 5
|
||||
[INPUT] num atoms = 2
|
||||
[INPUT] num electrons = 4
|
||||
[INPUT] charge = 0
|
||||
[INPUT] spin (= nelec alpha-beta = 2S) = 0
|
||||
[INPUT] symmetry False subgroup None
|
||||
[INPUT] 1 Li 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr
|
||||
[INPUT] 2 H 0.000000000000 0.000000000000 1.594899884497 AA 0.000000000000 0.000000000000 3.013923977800 Bohr
|
||||
[INPUT] ---------------- BASIS SET ----------------
|
||||
[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ...
|
||||
[INPUT] H
|
||||
[INPUT] 0 0 [4 /1 ] 402 0.000279
|
||||
60.24 0.002165
|
||||
13.73 0.011201
|
||||
3.905 0.044878
|
||||
[INPUT] 0 0 [1 /1 ] 1.283 1
|
||||
[INPUT] 0 0 [1 /1 ] 0.4655 1
|
||||
[INPUT] 0 0 [1 /1 ] 0.1811 1
|
||||
[INPUT] 0 0 [1 /1 ] 0.07279 1
|
||||
[INPUT] 1 0 [1 /1 ] 4.516 1
|
||||
[INPUT] 1 0 [1 /1 ] 1.712 1
|
||||
[INPUT] 1 0 [1 /1 ] 0.649 1
|
||||
[INPUT] 1 0 [1 /1 ] 0.246 1
|
||||
[INPUT] 2 0 [1 /1 ] 2.95 1
|
||||
[INPUT] 2 0 [1 /1 ] 1.206 1
|
||||
[INPUT] 2 0 [1 /1 ] 0.493 1
|
||||
[INPUT] 3 0 [1 /1 ] 2.506 1
|
||||
[INPUT] 3 0 [1 /1 ] 0.875 1
|
||||
[INPUT] 4 0 [1 /1 ] 2.358 1
|
||||
[INPUT] Li
|
||||
[INPUT] 0 0 [10 /2 ] 29493 1.8e-05 -3e-06
|
||||
4417.101 0.000141 -2.2e-05
|
||||
1005.223 0.000739 -0.000115
|
||||
284.7009 0.003107 -0.000487
|
||||
92.86543 0.011135 -0.001746
|
||||
33.51179 0.03467 -0.00552
|
||||
13.0418 0.092171 -0.014928
|
||||
5.357536 0.199576 -0.034206
|
||||
2.279338 0.328836 -0.062155
|
||||
0.99399 0.345975 -0.095902
|
||||
[INPUT] 0 0 [1 /1 ] 0.433471 1
|
||||
[INPUT] 0 0 [1 /1 ] 0.095566 1
|
||||
[INPUT] 0 0 [1 /1 ] 0.044657 1
|
||||
[INPUT] 0 0 [1 /1 ] 0.020633 1
|
||||
[INPUT] 1 0 [3 /1 ] 11.25 0.001312
|
||||
2.5 0.009918
|
||||
0.65 0.037542
|
||||
[INPUT] 1 0 [1 /1 ] 0.25 1
|
||||
[INPUT] 1 0 [1 /1 ] 0.1 1
|
||||
[INPUT] 1 0 [1 /1 ] 0.039 1
|
||||
[INPUT] 1 0 [1 /1 ] 0.017 1
|
||||
[INPUT] 2 0 [1 /1 ] 0.55 1
|
||||
[INPUT] 2 0 [1 /1 ] 0.29 1
|
||||
[INPUT] 2 0 [1 /1 ] 0.14 1
|
||||
[INPUT] 2 0 [1 /1 ] 0.061 1
|
||||
[INPUT] 3 0 [1 /1 ] 0.35 1
|
||||
[INPUT] 3 0 [1 /1 ] 0.22 1
|
||||
[INPUT] 3 0 [1 /1 ] 0.11 1
|
||||
[INPUT] 4 0 [1 /1 ] 0.32 1
|
||||
[INPUT] 4 0 [1 /1 ] 0.16 1
|
||||
nuclear repulsion = 0.995380116451987
|
||||
number of shells = 34
|
||||
number of NR pGTOs = 152
|
||||
number of NR cGTOs = 135
|
||||
basis = {'H': 'cc-pv5z', 'Li': [[0, [29493.0, 1.8e-05, -3e-06], [4417.101, 0.000141, -2.2e-05], [1005.223, 0.000739, -0.000115], [284.7009, 0.003107, -0.000487], [92.86543, 0.011135, -0.001746], [33.51179, 0.03467, -0.00552], [13.0418, 0.092171, -0.014928], [5.357536, 0.199576, -0.034206], [2.279338, 0.328836, -0.062155], [0.99399, 0.345975, -0.095902]], [0, [0.433471, 1.0]], [0, [0.095566, 1.0]], [0, [0.044657, 1.0]], [0, [0.020633, 1.0]], [1, [11.25, 0.001312], [2.5, 0.009918], [0.65, 0.037542]], [1, [0.25, 1.0]], [1, [0.1, 1.0]], [1, [0.039, 1.0]], [1, [0.017, 1.0]], [2, [0.55, 1.0]], [2, [0.29, 1.0]], [2, [0.14, 1.0]], [2, [0.061, 1.0]], [3, [0.35, 1.0]], [3, [0.22, 1.0]], [3, [0.11, 1.0]], [4, [0.32, 1.0]], [4, [0.16, 1.0]]]}
|
||||
ecp = {}
|
||||
CPU time: 0.68
|
||||
|
||||
|
||||
******** <class 'pyscf.scf.rohf.ROHF'> flags ********
|
||||
method = ROHF
|
||||
initial guess = minao
|
||||
damping factor = 0
|
||||
level shift factor = 0
|
||||
DIIS = <class 'pyscf.scf.diis.CDIIS'>
|
||||
DIIS start cycle = 1
|
||||
DIIS space = 8
|
||||
SCF tol = 1e-09
|
||||
SCF gradient tol = None
|
||||
max. SCF cycles = 50
|
||||
direct_scf = True
|
||||
direct_scf_tol = 1e-13
|
||||
chkfile to save SCF result = /home/abenali/Work/Development/QMCPACK-Fork/qmcpack/tests/molecules/LiH_dimer_ae_pyscf/pyscf/tmpI_ynYl
|
||||
max_memory 4000 MB (current use 53 MB)
|
||||
num. doubly occ = 2 num. singly occ = 0
|
||||
Set gradient conv threshold to 3.16228e-05
|
||||
cond(S) = 34686.9469688
|
||||
Ecoul = 3.37659821807015
|
||||
init E= -7.75292315726383
|
||||
CPU time for initialize scf 10.13 sec, wall time 3.04 sec
|
||||
HOMO = -0.301224937654691 LUMO = -0.0297565767236898
|
||||
Roothaan mo_energy =
|
||||
[ -2.48358264 -0.30122494 -0.02975658 0.02641803 0.02641803
|
||||
0.03769377 0.06876716 0.08915263 0.08915263 0.13350023
|
||||
0.16475813 0.16475813 0.16865418 0.16865418 0.18438558
|
||||
0.26660264 0.26660264 0.27143199 0.28693753 0.36323529
|
||||
0.38953127 0.38953127 0.40091801 0.40091801 0.40259572
|
||||
0.40259572 0.48202599 0.49241659 0.49241659 0.50707154
|
||||
0.50707154 0.58967186 0.67849327 0.73290799 0.73290799
|
||||
0.75122067 0.75122067 0.77277041 0.77277041 0.77878918
|
||||
0.77878918 0.77995205 0.77995205 0.84600264 0.95225096
|
||||
0.95225096 0.97747373 1.05331247 1.05331247 1.05866204
|
||||
1.05866204 1.12891463 1.1435619 1.1435619 1.19942177
|
||||
1.22593293 1.22593293 1.24394121 1.24394121 1.40573624
|
||||
1.44124776 1.82678461 1.82678461 1.87286577 1.87286577
|
||||
2.03505341 2.03505341 2.0387135 2.0387135 2.08379301
|
||||
2.08379301 2.13954202 2.14369974 2.14369974 2.20368491
|
||||
2.28408341 2.28408341 2.2913298 2.2913298 2.30419955
|
||||
2.30419955 2.4732981 2.47496341 2.47496341 2.71131049
|
||||
2.72169308 2.72169308 2.80397102 2.80397102 2.92588885
|
||||
2.92588885 3.01797504 3.11964651 3.68321245 3.72844412
|
||||
3.72844412 4.13914221 4.13914221 4.45976376 4.45976376
|
||||
4.50172488 5.12817716 5.12817716 5.66450147 5.66450147
|
||||
5.81497469 6.20595763 6.20595763 6.40457562 10.2500957
|
||||
12.57466936 12.57466936 12.59695018 12.60845803 12.60845803
|
||||
12.61695893 12.61695893 12.65068693 12.65068693 12.66980361
|
||||
12.66980361 12.86670228 12.86670228 12.98863668 13.06935585
|
||||
13.06935585 13.41195233 13.85097347 13.85097347 14.25806652
|
||||
14.25806652 14.37483511 17.01809407 17.01809407 17.30904868]
|
||||
Ecoul = 3.49605404541558
|
||||
cycle= 1 E= -7.97967469805329 delta_E= -0.227 |g|= 0.124 |ddm|= 0.402
|
||||
CPU time for cycle= 1 2.74 sec, wall time 0.89 sec
|
||||
HOMO = -0.289005252332676 LUMO = -0.00498294319932133
|
||||
Roothaan mo_energy =
|
||||
[ -2.45344746e+00 -2.89005252e-01 -4.98294320e-03 2.75997713e-02
|
||||
2.75997713e-02 5.24950313e-02 6.84715783e-02 9.28563258e-02
|
||||
9.28563258e-02 1.40393453e-01 1.65697260e-01 1.65697260e-01
|
||||
1.75100395e-01 1.75100395e-01 2.00226800e-01 2.71702438e-01
|
||||
2.71702438e-01 2.76926631e-01 3.20512173e-01 3.97171113e-01
|
||||
3.97171113e-01 4.01384059e-01 4.01384059e-01 4.01860695e-01
|
||||
4.04967282e-01 4.04967282e-01 4.69827354e-01 5.08845561e-01
|
||||
5.08845561e-01 5.11262998e-01 5.11262998e-01 6.07492206e-01
|
||||
7.32002169e-01 7.42575606e-01 7.42575606e-01 7.69613083e-01
|
||||
7.69613083e-01 7.74044284e-01 7.74044284e-01 7.83791973e-01
|
||||
7.83791973e-01 7.84025440e-01 7.84025440e-01 8.51304559e-01
|
||||
9.92134186e-01 9.92134186e-01 1.05701337e+00 1.05701337e+00
|
||||
1.06341555e+00 1.06685762e+00 1.06685762e+00 1.10946298e+00
|
||||
1.18548907e+00 1.18548907e+00 1.22797762e+00 1.24942398e+00
|
||||
1.24942398e+00 1.25497835e+00 1.25497835e+00 1.49518856e+00
|
||||
1.50306821e+00 1.92822098e+00 1.92822098e+00 1.94898810e+00
|
||||
1.94898810e+00 2.03844899e+00 2.03844899e+00 2.04765800e+00
|
||||
2.04765800e+00 2.11319019e+00 2.11319019e+00 2.16974690e+00
|
||||
2.19375426e+00 2.19375426e+00 2.26514639e+00 2.29823431e+00
|
||||
2.29823431e+00 2.31036387e+00 2.31036387e+00 2.32893129e+00
|
||||
2.32893129e+00 2.52479570e+00 2.59602068e+00 2.59602068e+00
|
||||
2.77587351e+00 2.77587351e+00 2.79408425e+00 2.81699672e+00
|
||||
2.81699672e+00 2.99839890e+00 2.99839890e+00 3.08334630e+00
|
||||
3.21889116e+00 3.84925657e+00 3.91304720e+00 3.91304720e+00
|
||||
4.31520515e+00 4.31520515e+00 4.63764570e+00 4.63764570e+00
|
||||
4.67079606e+00 5.33720879e+00 5.33720879e+00 5.86433481e+00
|
||||
5.86433481e+00 6.00770206e+00 6.42855229e+00 6.42855229e+00
|
||||
6.61959987e+00 1.02920859e+01 1.28265774e+01 1.28265774e+01
|
||||
1.28498641e+01 1.28598194e+01 1.28598194e+01 1.28673285e+01
|
||||
1.28673285e+01 1.28935819e+01 1.28935819e+01 1.29097824e+01
|
||||
1.29097824e+01 1.31073336e+01 1.31073336e+01 1.32351567e+01
|
||||
1.33133274e+01 1.33133274e+01 1.36611209e+01 1.41054041e+01
|
||||
1.41054041e+01 1.45083385e+01 1.45083385e+01 1.46240397e+01
|
||||
1.72830153e+01 1.72830153e+01 1.75717963e+01]
|
||||
Ecoul = 3.48242826969625
|
||||
cycle= 2 E= -7.98669419040397 delta_E= -0.00702 |g|= 0.0228 |ddm|= 0.086
|
||||
CPU time for cycle= 2 1.42 sec, wall time 0.54 sec
|
||||
HOMO = -0.304634542299921 LUMO = -0.0036242439094188
|
||||
Roothaan mo_energy =
|
||||
[ -2.44663014e+00 -3.04634542e-01 -3.62424391e-03 2.80283916e-02
|
||||
2.80283916e-02 5.21843249e-02 6.96624594e-02 9.38006079e-02
|
||||
9.38006079e-02 1.40483216e-01 1.66790250e-01 1.66790250e-01
|
||||
1.73600314e-01 1.73600314e-01 1.99519722e-01 2.73383527e-01
|
||||
2.73383527e-01 2.78829878e-01 3.14016065e-01 3.98784110e-01
|
||||
3.98784110e-01 3.99740948e-01 3.99740948e-01 4.00527079e-01
|
||||
4.05192660e-01 4.05192660e-01 4.70116427e-01 5.08728739e-01
|
||||
5.08728739e-01 5.10926573e-01 5.10926573e-01 6.06637014e-01
|
||||
7.24908219e-01 7.45861491e-01 7.45861491e-01 7.67703581e-01
|
||||
7.67703581e-01 7.76276059e-01 7.76276059e-01 7.83162674e-01
|
||||
7.83162674e-01 7.84694190e-01 7.84694190e-01 8.50577671e-01
|
||||
9.85410309e-01 9.85410309e-01 1.05307696e+00 1.06002509e+00
|
||||
1.06002509e+00 1.06747031e+00 1.06747031e+00 1.11223791e+00
|
||||
1.18201811e+00 1.18201811e+00 1.22871193e+00 1.25311134e+00
|
||||
1.25311134e+00 1.25393654e+00 1.25393654e+00 1.48613626e+00
|
||||
1.49300537e+00 1.92169401e+00 1.92169401e+00 1.93598623e+00
|
||||
1.93598623e+00 2.04272334e+00 2.04272334e+00 2.05027684e+00
|
||||
2.05027684e+00 2.11044105e+00 2.11044105e+00 2.17090482e+00
|
||||
2.18908378e+00 2.18908378e+00 2.25261089e+00 2.30287918e+00
|
||||
2.30287918e+00 2.31224611e+00 2.31224611e+00 2.33037087e+00
|
||||
2.33037087e+00 2.52140759e+00 2.57839132e+00 2.57839132e+00
|
||||
2.77380647e+00 2.77380647e+00 2.78745401e+00 2.82233596e+00
|
||||
2.82233596e+00 2.99158249e+00 2.99158249e+00 3.07393785e+00
|
||||
3.20593730e+00 3.81729848e+00 3.88779252e+00 3.88779252e+00
|
||||
4.29139663e+00 4.29139663e+00 4.61420121e+00 4.61420121e+00
|
||||
4.64859671e+00 5.29911484e+00 5.29911484e+00 5.82621566e+00
|
||||
5.82621566e+00 5.97287861e+00 6.38183047e+00 6.38183047e+00
|
||||
6.57370381e+00 1.02936134e+01 1.27740466e+01 1.27740466e+01
|
||||
1.28040206e+01 1.28132612e+01 1.28132612e+01 1.28212751e+01
|
||||
1.28212751e+01 1.28446738e+01 1.28446738e+01 1.28584027e+01
|
||||
1.28584027e+01 1.30511478e+01 1.30511478e+01 1.31757720e+01
|
||||
1.32578602e+01 1.32578602e+01 1.35931574e+01 1.40418891e+01
|
||||
1.40418891e+01 1.44446459e+01 1.44446459e+01 1.45610233e+01
|
||||
1.72100520e+01 1.72100520e+01 1.74999483e+01]
|
||||
Ecoul = 3.48642886191275
|
||||
cycle= 3 E= -7.98723149541803 delta_E= -0.000537 |g|= 0.00626 |ddm|= 0.0329
|
||||
CPU time for cycle= 3 1.59 sec, wall time 0.58 sec
|
||||
HOMO = -0.302048625754714 LUMO = -0.00363425096288662
|
||||
Roothaan mo_energy =
|
||||
[ -2.44451673e+00 -3.02048626e-01 -3.63425096e-03 2.81463854e-02
|
||||
2.81463854e-02 5.23176491e-02 6.99214659e-02 9.41443386e-02
|
||||
9.41443386e-02 1.40623066e-01 1.66853725e-01 1.66853725e-01
|
||||
1.73947111e-01 1.73947111e-01 1.99689787e-01 2.73971847e-01
|
||||
2.73971847e-01 2.79094060e-01 3.14959336e-01 3.98843166e-01
|
||||
3.98843166e-01 4.00048470e-01 4.00048470e-01 4.01433276e-01
|
||||
4.05366984e-01 4.05366984e-01 4.70056334e-01 5.09576464e-01
|
||||
5.09576464e-01 5.11433804e-01 5.11433804e-01 6.07141616e-01
|
||||
7.26426951e-01 7.46857372e-01 7.46857372e-01 7.68201138e-01
|
||||
7.68201138e-01 7.76431301e-01 7.76431301e-01 7.83633009e-01
|
||||
7.83633009e-01 7.85080602e-01 7.85080602e-01 8.51122226e-01
|
||||
9.86844675e-01 9.86844675e-01 1.05528150e+00 1.06049507e+00
|
||||
1.06049507e+00 1.06829732e+00 1.06829732e+00 1.11240861e+00
|
||||
1.18304260e+00 1.18304260e+00 1.22982386e+00 1.25404802e+00
|
||||
1.25404802e+00 1.25553869e+00 1.25553869e+00 1.48858117e+00
|
||||
1.49539844e+00 1.92349513e+00 1.92349513e+00 1.93912032e+00
|
||||
1.93912032e+00 2.04344314e+00 2.04344314e+00 2.05134199e+00
|
||||
2.05134199e+00 2.11167242e+00 2.11167242e+00 2.17162218e+00
|
||||
2.19130800e+00 2.19130800e+00 2.25562764e+00 2.30404615e+00
|
||||
2.30404615e+00 2.31410680e+00 2.31410680e+00 2.33178370e+00
|
||||
2.33178370e+00 2.52355609e+00 2.58172995e+00 2.58172995e+00
|
||||
2.77621559e+00 2.77621559e+00 2.79017357e+00 2.82384348e+00
|
||||
2.82384348e+00 2.99429473e+00 2.99429473e+00 3.07668303e+00
|
||||
3.20901343e+00 3.82241358e+00 3.89246019e+00 3.89246019e+00
|
||||
4.29616145e+00 4.29616145e+00 4.61962371e+00 4.61962371e+00
|
||||
4.65399366e+00 5.30468519e+00 5.30468519e+00 5.83131800e+00
|
||||
5.83131800e+00 5.97838723e+00 6.38844471e+00 6.38844471e+00
|
||||
6.57999013e+00 1.02956003e+01 1.27817576e+01 1.27817576e+01
|
||||
1.28122513e+01 1.28212242e+01 1.28212242e+01 1.28291891e+01
|
||||
1.28291891e+01 1.28514687e+01 1.28514687e+01 1.28649243e+01
|
||||
1.28649243e+01 1.30577273e+01 1.30577273e+01 1.31831323e+01
|
||||
1.32649817e+01 1.32649817e+01 1.36013365e+01 1.40497455e+01
|
||||
1.40497455e+01 1.44522257e+01 1.44522257e+01 1.45686998e+01
|
||||
1.72189194e+01 1.72189194e+01 1.75088823e+01]
|
||||
Ecoul = 3.4888679950436
|
||||
cycle= 4 E= -7.98732009245682 delta_E= -8.86e-05 |g|= 0.00121 |ddm|= 0.0133
|
||||
CPU time for cycle= 4 1.38 sec, wall time 0.48 sec
|
||||
HOMO = -0.301742378623429 LUMO = -0.0038449909162618
|
||||
Roothaan mo_energy =
|
||||
[ -2.44508084e+00 -3.01742379e-01 -3.84499092e-03 2.81013674e-02
|
||||
2.81013674e-02 5.23224167e-02 6.98597989e-02 9.40493088e-02
|
||||
9.40493088e-02 1.40528462e-01 1.66728953e-01 1.66728953e-01
|
||||
1.73935814e-01 1.73935814e-01 1.99688194e-01 2.73804744e-01
|
||||
2.73804744e-01 2.78957969e-01 3.15277796e-01 3.98666215e-01
|
||||
3.98666215e-01 4.00032408e-01 4.00032408e-01 4.01412802e-01
|
||||
4.05277498e-01 4.05277498e-01 4.69935953e-01 5.09493945e-01
|
||||
5.09493945e-01 5.11210659e-01 5.11210659e-01 6.07061236e-01
|
||||
7.26543942e-01 7.46528770e-01 7.46528770e-01 7.68160630e-01
|
||||
7.68160630e-01 7.76201984e-01 7.76201984e-01 7.83582926e-01
|
||||
7.83582926e-01 7.84953814e-01 7.84953814e-01 8.51032153e-01
|
||||
9.86976418e-01 9.86976418e-01 1.05563193e+00 1.06018481e+00
|
||||
1.06018481e+00 1.06811381e+00 1.06811381e+00 1.11210878e+00
|
||||
1.18315192e+00 1.18315192e+00 1.22964892e+00 1.25368452e+00
|
||||
1.25368452e+00 1.25536969e+00 1.25536969e+00 1.48890387e+00
|
||||
1.49553007e+00 1.92350607e+00 1.92350607e+00 1.93956824e+00
|
||||
1.93956824e+00 2.04302300e+00 2.04302300e+00 2.05102310e+00
|
||||
2.05102310e+00 2.11162068e+00 2.11162068e+00 2.17134582e+00
|
||||
2.19126544e+00 2.19126544e+00 2.25584723e+00 2.30361194e+00
|
||||
2.30361194e+00 2.31381695e+00 2.31381695e+00 2.33151855e+00
|
||||
2.33151855e+00 2.52348317e+00 2.58224758e+00 2.58224758e+00
|
||||
2.77608386e+00 2.77608386e+00 2.79023766e+00 2.82337105e+00
|
||||
2.82337105e+00 2.99435780e+00 2.99435780e+00 3.07676093e+00
|
||||
3.20928164e+00 3.82310956e+00 3.89333673e+00 3.89333673e+00
|
||||
4.29690850e+00 4.29690850e+00 4.62022706e+00 4.62022706e+00
|
||||
4.65451439e+00 5.30573391e+00 5.30573391e+00 5.83240035e+00
|
||||
5.83240035e+00 5.97925966e+00 6.38947313e+00 6.38947313e+00
|
||||
6.58102458e+00 1.02951790e+01 1.27828579e+01 1.27828579e+01
|
||||
1.28131629e+01 1.28221855e+01 1.28221855e+01 1.28301545e+01
|
||||
1.28301545e+01 1.28526600e+01 1.28526600e+01 1.28661973e+01
|
||||
1.28661973e+01 1.30590606e+01 1.30590606e+01 1.31843777e+01
|
||||
1.32662060e+01 1.32662060e+01 1.36025203e+01 1.40509908e+01
|
||||
1.40509908e+01 1.44535116e+01 1.44535116e+01 1.45699472e+01
|
||||
1.72201481e+01 1.72201481e+01 1.75100656e+01]
|
||||
Ecoul = 3.4889228677021
|
||||
cycle= 5 E= -7.98732362451347 delta_E= -3.53e-06 |g|= 0.000135 |ddm|= 0.00253
|
||||
CPU time for cycle= 5 1.59 sec, wall time 0.53 sec
|
||||
HOMO = -0.301738093007164 LUMO = -0.00386815656555958
|
||||
Roothaan mo_energy =
|
||||
[ -2.44518489e+00 -3.01738093e-01 -3.86815657e-03 2.80908748e-02
|
||||
2.80908748e-02 5.23244752e-02 6.98436457e-02 9.40261057e-02
|
||||
9.40261057e-02 1.40506540e-01 1.66708541e-01 1.66708541e-01
|
||||
1.73924848e-01 1.73924848e-01 1.99685427e-01 2.73769611e-01
|
||||
2.73769611e-01 2.78925951e-01 3.15299513e-01 3.98639542e-01
|
||||
3.98639542e-01 4.00016612e-01 4.00016612e-01 4.01383005e-01
|
||||
4.05258200e-01 4.05258200e-01 4.69913402e-01 5.09465457e-01
|
||||
5.09465457e-01 5.11171053e-01 5.11171053e-01 6.07037536e-01
|
||||
7.26519584e-01 7.46468293e-01 7.46468293e-01 7.68136317e-01
|
||||
7.68136317e-01 7.76167808e-01 7.76167808e-01 7.83560984e-01
|
||||
7.83560984e-01 7.84927458e-01 7.84927458e-01 8.51000369e-01
|
||||
9.86957111e-01 9.86957111e-01 1.05562377e+00 1.06013540e+00
|
||||
1.06013540e+00 1.06807166e+00 1.06807166e+00 1.11205503e+00
|
||||
1.18313980e+00 1.18313980e+00 1.22960230e+00 1.25362218e+00
|
||||
1.25362218e+00 1.25531899e+00 1.25531899e+00 1.48888962e+00
|
||||
1.49549165e+00 1.92346380e+00 1.92346380e+00 1.93955778e+00
|
||||
1.93955778e+00 2.04295739e+00 2.04295739e+00 2.05096203e+00
|
||||
2.05096203e+00 2.11157967e+00 2.11157967e+00 2.17128427e+00
|
||||
2.19121400e+00 2.19121400e+00 2.25581204e+00 2.30353987e+00
|
||||
2.30353987e+00 2.31375137e+00 2.31375137e+00 2.33145254e+00
|
||||
2.33145254e+00 2.52343074e+00 2.58223783e+00 2.58223783e+00
|
||||
2.77602342e+00 2.77602342e+00 2.79019631e+00 2.82328943e+00
|
||||
2.82328943e+00 2.99431242e+00 2.99431242e+00 3.07670575e+00
|
||||
3.20924583e+00 3.82308052e+00 3.89333780e+00 3.89333780e+00
|
||||
4.29689979e+00 4.29689979e+00 4.62020316e+00 4.62020316e+00
|
||||
4.65448467e+00 5.30572890e+00 5.30572890e+00 5.83240353e+00
|
||||
5.83240353e+00 5.97924589e+00 6.38945341e+00 6.38945341e+00
|
||||
6.58101034e+00 1.02950833e+01 1.27828277e+01 1.27828277e+01
|
||||
1.28131282e+01 1.28221522e+01 1.28221522e+01 1.28301235e+01
|
||||
1.28301235e+01 1.28526408e+01 1.28526408e+01 1.28661849e+01
|
||||
1.28661849e+01 1.30590495e+01 1.30590495e+01 1.31843585e+01
|
||||
1.32661878e+01 1.32661878e+01 1.36024923e+01 1.40509651e+01
|
||||
1.40509651e+01 1.44534914e+01 1.44534914e+01 1.45699252e+01
|
||||
1.72201155e+01 1.72201155e+01 1.75100327e+01]
|
||||
Ecoul = 3.48882407361773
|
||||
cycle= 6 E= -7.98732364529731 delta_E= -2.08e-08 |g|= 1.83e-05 |ddm|= 0.000516
|
||||
CPU time for cycle= 6 1.53 sec, wall time 0.52 sec
|
||||
HOMO = -0.301747398803625 LUMO = -0.00387159795780027
|
||||
Roothaan mo_energy =
|
||||
[ -2.44519722e+00 -3.01747399e-01 -3.87159796e-03 2.80896692e-02
|
||||
2.80896692e-02 5.23239422e-02 6.98421809e-02 9.40238387e-02
|
||||
9.40238387e-02 1.40504616e-01 1.66706175e-01 1.66706175e-01
|
||||
1.73922000e-01 1.73922000e-01 1.99684027e-01 2.73765578e-01
|
||||
2.73765578e-01 2.78923792e-01 3.15296402e-01 3.98636260e-01
|
||||
3.98636260e-01 4.00013528e-01 4.00013528e-01 4.01379812e-01
|
||||
4.05255398e-01 4.05255398e-01 4.69911744e-01 5.09460304e-01
|
||||
5.09460304e-01 5.11165830e-01 5.11165830e-01 6.07033690e-01
|
||||
7.26513726e-01 7.46460935e-01 7.46460935e-01 7.68132328e-01
|
||||
7.68132328e-01 7.76163244e-01 7.76163244e-01 7.83556918e-01
|
||||
7.83556918e-01 7.84923179e-01 7.84923179e-01 8.50996751e-01
|
||||
9.86951666e-01 9.86951666e-01 1.05561683e+00 1.06012898e+00
|
||||
1.06012898e+00 1.06806544e+00 1.06806544e+00 1.11205104e+00
|
||||
1.18313443e+00 1.18313443e+00 1.22959604e+00 1.25361424e+00
|
||||
1.25361424e+00 1.25531069e+00 1.25531069e+00 1.48888083e+00
|
||||
1.49548305e+00 1.92345607e+00 1.92345607e+00 1.93954723e+00
|
||||
1.93954723e+00 2.04294901e+00 2.04294901e+00 2.05095393e+00
|
||||
2.05095393e+00 2.11157236e+00 2.11157236e+00 2.17127850e+00
|
||||
2.19120490e+00 2.19120490e+00 2.25580212e+00 2.30353042e+00
|
||||
2.30353042e+00 2.31374157e+00 2.31374157e+00 2.33144372e+00
|
||||
2.33144372e+00 2.52342075e+00 2.58222679e+00 2.58222679e+00
|
||||
2.77601296e+00 2.77601296e+00 2.79018573e+00 2.82327910e+00
|
||||
2.82327910e+00 2.99430167e+00 2.99430167e+00 3.07669633e+00
|
||||
3.20923483e+00 3.82306642e+00 3.89332366e+00 3.89332366e+00
|
||||
4.29688565e+00 4.29688565e+00 4.62018805e+00 4.62018805e+00
|
||||
4.65446977e+00 5.30571368e+00 5.30571368e+00 5.83238954e+00
|
||||
5.83238954e+00 5.97923118e+00 6.38943689e+00 6.38943689e+00
|
||||
6.58099477e+00 1.02950710e+01 1.27828092e+01 1.27828092e+01
|
||||
1.28131095e+01 1.28221336e+01 1.28221336e+01 1.28301051e+01
|
||||
1.28301051e+01 1.28526231e+01 1.28526231e+01 1.28661678e+01
|
||||
1.28661678e+01 1.30590327e+01 1.30590327e+01 1.31843410e+01
|
||||
1.32661705e+01 1.32661705e+01 1.36024742e+01 1.40509468e+01
|
||||
1.40509468e+01 1.44534738e+01 1.44534738e+01 1.45699076e+01
|
||||
1.72200963e+01 1.72200963e+01 1.75100136e+01]
|
||||
Ecoul = 3.48881721684019
|
||||
cycle= 7 E= -7.98732364571171 delta_E= -4.14e-10 |g|= 1.8e-06 |ddm|= 7.78e-05
|
||||
CPU time for cycle= 7 1.58 sec, wall time 0.57 sec
|
||||
HOMO = -0.301746477924997 LUMO = -0.00387154264097182
|
||||
Roothaan mo_energy =
|
||||
[ -2.44519679e+00 -3.01746478e-01 -3.87154264e-03 2.80896449e-02
|
||||
2.80896449e-02 5.23240348e-02 6.98421298e-02 9.40238172e-02
|
||||
9.40238172e-02 1.40504538e-01 1.66706122e-01 1.66706122e-01
|
||||
1.73922064e-01 1.73922064e-01 1.99684096e-01 2.73765583e-01
|
||||
2.73765583e-01 2.78923682e-01 3.15296758e-01 3.98636202e-01
|
||||
3.98636202e-01 4.00013550e-01 4.00013550e-01 4.01379844e-01
|
||||
4.05255370e-01 4.05255370e-01 4.69911637e-01 5.09460519e-01
|
||||
5.09460519e-01 5.11165855e-01 5.11165855e-01 6.07033809e-01
|
||||
7.26514098e-01 7.46461066e-01 7.46461066e-01 7.68132373e-01
|
||||
7.68132373e-01 7.76163211e-01 7.76163211e-01 7.83556957e-01
|
||||
7.83556957e-01 7.84923187e-01 7.84923187e-01 8.50996759e-01
|
||||
9.86952008e-01 9.86952008e-01 1.05561739e+00 1.06012901e+00
|
||||
1.06012901e+00 1.06806554e+00 1.06806554e+00 1.11205090e+00
|
||||
1.18313469e+00 1.18313469e+00 1.22959621e+00 1.25361436e+00
|
||||
1.25361436e+00 1.25531099e+00 1.25531099e+00 1.48888146e+00
|
||||
1.49548357e+00 1.92345643e+00 1.92345643e+00 1.93954805e+00
|
||||
1.93954805e+00 2.04294912e+00 2.04294912e+00 2.05095407e+00
|
||||
2.05095407e+00 2.11157258e+00 2.11157258e+00 2.17127848e+00
|
||||
2.19120535e+00 2.19120535e+00 2.25580286e+00 2.30353062e+00
|
||||
2.30353062e+00 2.31374189e+00 2.31374189e+00 2.33144398e+00
|
||||
2.33144398e+00 2.52342125e+00 2.58222774e+00 2.58222774e+00
|
||||
2.77601346e+00 2.77601346e+00 2.79018640e+00 2.82327936e+00
|
||||
2.82327936e+00 2.99430229e+00 2.99430229e+00 3.07669692e+00
|
||||
3.20923564e+00 3.82306787e+00 3.89332499e+00 3.89332499e+00
|
||||
4.29688698e+00 4.29688698e+00 4.62018947e+00 4.62018947e+00
|
||||
4.65447115e+00 5.30571535e+00 5.30571535e+00 5.83239116e+00
|
||||
5.83239116e+00 5.97923279e+00 6.38943884e+00 6.38943884e+00
|
||||
6.58099668e+00 1.02950715e+01 1.27828115e+01 1.27828115e+01
|
||||
1.28131118e+01 1.28221358e+01 1.28221358e+01 1.28301073e+01
|
||||
1.28301073e+01 1.28526252e+01 1.28526252e+01 1.28661699e+01
|
||||
1.28661699e+01 1.30590348e+01 1.30590348e+01 1.31843433e+01
|
||||
1.32661728e+01 1.32661728e+01 1.36024767e+01 1.40509492e+01
|
||||
1.40509492e+01 1.44534762e+01 1.44534762e+01 1.45699099e+01
|
||||
1.72200989e+01 1.72200989e+01 1.75100162e+01]
|
||||
Ecoul = 3.4888168394455
|
||||
Extra cycle E= -7.9873236457148 delta_E= -3.1e-12 |g|= 5.04e-07 |ddm|= 4.16e-06
|
||||
CPU time for scf_cycle 23.43 sec, wall time 7.64 sec
|
||||
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
|
||||
|
|
@ -0,0 +1,20 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<project id="vmc_hf_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" > 100 </parameter>
|
||||
<parameter name="steps" > 1000 </parameter>
|
||||
<parameter name="subSteps" > 3 </parameter>
|
||||
<parameter name="timestep" > 0.4 </parameter>
|
||||
<parameter name="warmupSteps" > 50 </parameter>
|
||||
<parameter name="samples" > 1600000 </parameter>
|
||||
</qmc>
|
||||
</simulation>
|
||||
|
|
@ -0,0 +1,46 @@
|
|||
|
||||
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 LIH_SCALARS "kinetic" "8.003 0.037") # kinetic energy
|
||||
LIST(APPEND LIH_SCALARS "totenergy" "-7.9948 0.0083") # total energy
|
||||
LIST(APPEND LIH_SCALARS "eeenergy" "3.4868 0.0025") # 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
|
||||
|
||||
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
|
||||
)
|
||||
|
||||
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
|
||||
1 16
|
||||
TRUE
|
||||
0 LIH_SCALARS # VMC
|
||||
)
|
||||
ELSE()
|
||||
MESSAGE("Skipping LiH_dimer_ae tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
|
||||
ENDIF()
|
||||
ELSE()
|
||||
MESSAGE("Skipping LiH_dimer_ae tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
|
||||
ENDIF()
|
||||
|
||||
Binary file not shown.
|
|
@ -0,0 +1,30 @@
|
|||
<?xml version="1.0"?>
|
||||
<qmcsystem>
|
||||
<particleset name="ion0" size="2">
|
||||
<group name="Li">
|
||||
<parameter name="charge">3</parameter>
|
||||
<parameter name="valence">3</parameter>
|
||||
<parameter name="atomicnumber">3</parameter>
|
||||
</group>
|
||||
<group name="H">
|
||||
<parameter name="charge">1</parameter>
|
||||
<parameter name="valence">1</parameter>
|
||||
<parameter name="atomicnumber">1</parameter>
|
||||
</group>
|
||||
<attrib name="position" datatype="posArray">
|
||||
0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
|
||||
0.0000000000e+00 0.0000000000e+00 3.0139239693e+00
|
||||
</attrib>
|
||||
<attrib name="ionid" datatype="stringArray">
|
||||
Li H
|
||||
</attrib>
|
||||
</particleset>
|
||||
<particleset name="e" random="yes" randomsrc="ion0">
|
||||
<group name="u" size="2">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
<group name="d" size="2">
|
||||
<parameter name="charge">-1</parameter>
|
||||
</group>
|
||||
</particleset>
|
||||
</qmcsystem>
|
||||
|
|
@ -0,0 +1,17 @@
|
|||
<?xml version="1.0"?>
|
||||
<qmcsystem>
|
||||
<wavefunction name="psi0" target="e">
|
||||
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" href="LiH-QPorbs.h5">
|
||||
<slaterdeterminant>
|
||||
<determinant id="updet" size="2">
|
||||
<occupation mode="ground"/>
|
||||
<coefficient size="135" spindataset="0"/>
|
||||
</determinant>
|
||||
<determinant id="downdet" size="2">
|
||||
<occupation mode="ground"/>
|
||||
<coefficient size="135" spindataset="0"/>
|
||||
</determinant>
|
||||
</slaterdeterminant>
|
||||
</determinantset>
|
||||
</wavefunction>
|
||||
</qmcsystem>
|
||||
|
|
@ -0,0 +1 @@
|
|||
../../../converter/test_LiH_qp/LiH.dump
|
||||
|
|
@ -0,0 +1,342 @@
|
|||
2018-01-03 18:17:58.728760-06:00
|
||||
===============
|
||||
Quantum Package
|
||||
===============
|
||||
|
||||
Git Commit: Avoid using Core v0.10.0 and stick to v0.9.1
|
||||
Git Date : Wed Dec 20 18:10:08 2017 -0600
|
||||
Git SHA1 : cfe0d25d0330f49924eca613c416b788b0907df6
|
||||
|
||||
|
||||
Task server running : tcp://127.0.1.1:41579
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.000000 s ] [ CPU TIME: 0.020000 s ] <<<<< ..
|
||||
|
||||
Read mo_guess_type
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.000000 s ] [ CPU TIME: 0.020000 s ] <<<<< ..
|
||||
|
||||
Read do_direct_integrals
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.000000 s ] [ CPU TIME: 0.020000 s ] <<<<< ..
|
||||
|
||||
Read elec_beta_num
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.000000 s ] [ CPU TIME: 0.020000 s ] <<<<< ..
|
||||
|
||||
Read ao_num
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.000000 s ] [ CPU TIME: 0.020000 s ] <<<<< ..
|
||||
|
||||
Read ao_cartesian
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.002000 s ] [ CPU TIME: 0.032000 s ] <<<<< ..
|
||||
|
||||
Read ao_power
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.004000 s ] [ CPU TIME: 0.040000 s ] <<<<< ..
|
||||
|
||||
Read ao_prim_num
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.007000 s ] [ CPU TIME: 0.060000 s ] <<<<< ..
|
||||
|
||||
Read ao_expo
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.009000 s ] [ CPU TIME: 0.076000 s ] <<<<< ..
|
||||
|
||||
Read ao_coef
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.012000 s ] [ CPU TIME: 0.092000 s ] <<<<< ..
|
||||
|
||||
Read ao_nucl
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.012000 s ] [ CPU TIME: 0.092000 s ] <<<<< ..
|
||||
|
||||
Read nucl_num
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.021000 s ] [ CPU TIME: 0.148000 s ] <<<<< ..
|
||||
|
||||
Read nucl_label
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.023000 s ] [ CPU TIME: 0.156000 s ] <<<<< ..
|
||||
|
||||
Read nucl_charge
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.024000 s ] [ CPU TIME: 0.164000 s ] <<<<< ..
|
||||
|
||||
|
||||
Nuclear Coordinates (Angstroms)
|
||||
===============================
|
||||
|
||||
================ ============ ============ ============ ============
|
||||
Atom Charge X Y Z
|
||||
================ ============ ============ ============ ============
|
||||
Li 3.000000 0.000000 0.000000 0.000000
|
||||
H 1.000000 0.000000 0.000000 1.594900
|
||||
================ ============ ============ ============ ============
|
||||
|
||||
* mo_tot_num 135
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.106000 s ] [ CPU TIME: 0.676000 s ] <<<<< ..
|
||||
|
||||
Read elec_alpha_num
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.106000 s ] [ CPU TIME: 0.680000 s ] <<<<< ..
|
||||
|
||||
Read disk_access_ao_integrals
|
||||
AO map initialized : 118587700
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.107000 s ] [ CPU TIME: 0.684000 s ] <<<<< ..
|
||||
|
||||
Read disk_access_mo_integrals
|
||||
|
||||
.. >>>>> [ WALL TIME: 0.107000 s ] [ CPU TIME: 0.684000 s ] <<<<< ..
|
||||
|
||||
Read ao_integrals_threshold
|
||||
Providing the AO integrals
|
||||
Sorting the map
|
||||
AO integrals provided:
|
||||
Size of AO map : 339.20370292663574 MB
|
||||
Number of AO integrals : 27872730
|
||||
cpu time : 505.17200000000003 s
|
||||
wall time : 65.031999999890104 s ( x 7.7680526510157106 )
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.172000 s ] [ CPU TIME: 513.788000 s ] <<<<< ..
|
||||
|
||||
Read disk_access_mo_one_integrals
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.172000 s ] [ CPU TIME: 513.788000 s ] <<<<< ..
|
||||
|
||||
Read disk_access_ao_one_integrals
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.172000 s ] [ CPU TIME: 513.788000 s ] <<<<< ..
|
||||
|
||||
Read do_pseudo
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.195000 s ] [ CPU TIME: 513.944000 s ] <<<<< ..
|
||||
|
||||
Read level_shift
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.205000 s ] [ CPU TIME: 514.004000 s ] <<<<< ..
|
||||
|
||||
Read no_oa_or_av_opt
|
||||
Read mo_occ
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.215000 s ] [ CPU TIME: 514.080000 s ] <<<<< ..
|
||||
|
||||
Read ao_md5
|
||||
* mo_label no_label
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.478000 s ] [ CPU TIME: 515.052000 s ] <<<<< ..
|
||||
|
||||
Read disk_access_nuclear_repulsion
|
||||
|
||||
.. >>>>> [ WALL TIME: 66.478000 s ] [ CPU TIME: 515.052000 s ] <<<<< ..
|
||||
|
||||
* Nuclear repulsion energy 0.9953801192586460
|
||||
|
||||
.. >>>>> [ WALL TIME: 67.632000 s ] [ CPU TIME: 523.540000 s ] <<<<< ..
|
||||
|
||||
Read max_dim_diis
|
||||
|
||||
.. >>>>> [ WALL TIME: 67.634000 s ] [ CPU TIME: 523.560000 s ] <<<<< ..
|
||||
|
||||
Read n_it_scf_max
|
||||
|
||||
.. >>>>> [ WALL TIME: 67.634000 s ] [ CPU TIME: 523.560000 s ] <<<<< ..
|
||||
|
||||
Read scf_algorithm
|
||||
|
||||
.. >>>>> [ WALL TIME: 67.638000 s ] [ CPU TIME: 523.584000 s ] <<<<< ..
|
||||
|
||||
Read thresh_scf
|
||||
|
||||
.. >>>>> [ WALL TIME: 67.638000 s ] [ CPU TIME: 523.584000 s ] <<<<< ..
|
||||
|
||||
Read threshold_diis
|
||||
|
||||
.. >>>>> [ WALL TIME: 67.638000 s ] [ CPU TIME: 523.584000 s ] <<<<< ..
|
||||
|
||||
==== ================ ================ ================
|
||||
N Energy Energy diff DIIS error
|
||||
==== ================ ================ ================
|
||||
1 -7.8546652695 -12.7064776412 0.3054715141 1
|
||||
2 -7.9474995311 -0.0928342617 0.1136447772 2
|
||||
3 -7.9811800576 -0.0336805265 0.0348797246 3
|
||||
4 -7.9864461088 -0.0052660512 0.0117601695 4
|
||||
5 -7.9871246478 -0.0006785390 0.0055563458 5
|
||||
6 -7.9872824092 -0.0001577614 0.0029345416 6
|
||||
7 -7.9873174006 -0.0000349914 0.0012814180 7
|
||||
8 -7.9873225389 -0.0000051383 0.0005736657 8
|
||||
9 -7.9873234618 -0.0000009229 0.0002426341 9
|
||||
10 -7.9873236127 -0.0000001510 0.0001047542 10
|
||||
11 -7.9873236402 -0.0000000274 0.0000435111 11
|
||||
12 -7.9873236448 -0.0000000046 0.0000179063 12
|
||||
13 -7.9873236453 -0.0000000005 0.0000114184 0
|
||||
14 -7.9873236455 -0.0000000002 0.0000074210 1
|
||||
15 -7.9873236456 -0.0000000001 0.0000048858 0
|
||||
==== ================ ================ ================
|
||||
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
.. >>>>> [ WALL TIME: 91.637000 s ] [ CPU TIME: 685.780000 s ] <<<<< ..
|
||||
|
||||
MOs are now **Canonical**
|
||||
|
||||
Eigenvalues
|
||||
-----------
|
||||
|
||||
======== ================
|
||||
1 -2.4451968182
|
||||
2 -0.3017457099
|
||||
3 -0.0038717714
|
||||
4 0.0280896243
|
||||
5 0.0280896243
|
||||
6 0.0523240983
|
||||
7 0.0698420853
|
||||
8 0.0940237804
|
||||
9 0.0940237804
|
||||
10 0.1405044177
|
||||
11 0.1667059746
|
||||
12 0.1667059746
|
||||
13 0.1739220956
|
||||
14 0.1739220956
|
||||
15 0.1996841589
|
||||
16 0.2737654882
|
||||
17 0.2737654882
|
||||
18 0.2789235531
|
||||
19 0.3152973199
|
||||
20 0.3986359797
|
||||
21 0.3986359797
|
||||
22 0.4000135596
|
||||
23 0.4000135596
|
||||
24 0.4013799924
|
||||
25 0.4052552843
|
||||
26 0.4052552843
|
||||
27 0.4699114775
|
||||
28 0.5094605924
|
||||
29 0.5094605924
|
||||
30 0.5111656901
|
||||
31 0.5111656901
|
||||
32 0.6070338760
|
||||
33 0.7265145135
|
||||
34 0.7464609395
|
||||
35 0.7464609395
|
||||
36 0.7681323875
|
||||
37 0.7681323875
|
||||
38 0.7761629489
|
||||
39 0.7761629489
|
||||
40 0.7835569693
|
||||
41 0.7835569693
|
||||
42 0.7849230992
|
||||
43 0.7849230992
|
||||
44 0.8509967453
|
||||
45 0.9869524131
|
||||
46 0.9869524131
|
||||
47 1.0556182039
|
||||
48 1.0601287536
|
||||
49 1.0601287536
|
||||
50 1.0680654944
|
||||
51 1.0680654944
|
||||
52 1.1120506034
|
||||
53 1.1831350218
|
||||
54 1.1831350218
|
||||
55 1.2295962871
|
||||
56 1.2536141752
|
||||
57 1.2536141752
|
||||
58 1.2553111378
|
||||
59 1.2553111378
|
||||
60 1.4888822730
|
||||
61 1.4954841610
|
||||
62 1.9234567598
|
||||
63 1.9234567598
|
||||
64 1.9395490973
|
||||
65 1.9395490973
|
||||
66 2.0429488317
|
||||
67 2.0429488317
|
||||
68 2.0509539562
|
||||
69 2.0509539562
|
||||
70 2.1115727793
|
||||
71 2.1115727793
|
||||
72 2.1712783342
|
||||
73 2.1912057527
|
||||
74 2.1912057527
|
||||
75 2.2558036567
|
||||
76 2.3035304300
|
||||
77 2.3035304300
|
||||
78 2.3137419884
|
||||
79 2.3137419884
|
||||
80 2.3314440261
|
||||
81 2.3314440261
|
||||
82 2.5234216280
|
||||
83 2.5822289043
|
||||
84 2.5822289043
|
||||
85 2.7760138419
|
||||
86 2.7760138419
|
||||
87 2.7901870340
|
||||
88 2.8232792377
|
||||
89 2.8232792377
|
||||
90 2.9943029142
|
||||
91 2.9943029142
|
||||
92 3.0766975179
|
||||
93 3.2092365284
|
||||
94 3.8230694147
|
||||
95 3.8933267151
|
||||
96 3.8933267151
|
||||
97 4.2968886178
|
||||
98 4.2968886178
|
||||
99 4.6201910799
|
||||
100 4.6201910799
|
||||
101 4.6544726905
|
||||
102 5.3057173268
|
||||
103 5.3057173268
|
||||
104 5.8323931106
|
||||
105 5.8323931106
|
||||
106 5.9792346222
|
||||
107 6.3894409281
|
||||
108 6.3894409281
|
||||
109 6.5809987431
|
||||
110 10.2950715489
|
||||
111 12.7828137609
|
||||
112 12.7828137609
|
||||
113 12.8131140587
|
||||
114 12.8221381074
|
||||
115 12.8221381074
|
||||
116 12.8301095973
|
||||
117 12.8301095973
|
||||
118 12.8526274093
|
||||
119 12.8526274093
|
||||
120 12.8661721987
|
||||
121 12.8661721987
|
||||
122 13.0590371677
|
||||
123 13.0590371677
|
||||
124 13.1843456207
|
||||
125 13.2661750763
|
||||
126 13.2661750763
|
||||
127 13.6024790407
|
||||
128 14.0509516075
|
||||
129 14.0509516075
|
||||
130 14.4534785545
|
||||
131 14.4534785545
|
||||
132 14.5699123329
|
||||
133 17.2201014052
|
||||
134 17.2201014052
|
||||
135 17.5100187240
|
||||
======== ================
|
||||
|
||||
|
||||
.. >>>>> [ WALL TIME: 91.648000 s ] [ CPU TIME: 685.864000 s ] <<<<< ..
|
||||
|
||||
* Hartree-Fock energy -7.987323645629950
|
||||
|
||||
.. >>>>> [ WALL TIME: 91.663000 s ] [ CPU TIME: 685.960000 s ] <<<<< ..
|
||||
|
||||
Wall time : 1.54637m
|
||||
|
||||
|
|
@ -0,0 +1,4 @@
|
|||
2
|
||||
|
||||
Li 0 0 0
|
||||
H 0 0 1.594899884497
|
||||
|
|
@ -0,0 +1,20 @@
|
|||
#!/bin/bash
|
||||
|
||||
#On cooley, one needs to source quantum_package
|
||||
source /soft/applications/quantum_package/quantum_package.rc
|
||||
|
||||
#Create the input file for Quantum Package(QP) using a modified Basis Set for CC-pv5z not including the H orbitals for Li atoms as they are not handled in the AOS implementation
|
||||
qp_create_ezfio_from_xyz LiH.xyz -b 'cc-pv5z'
|
||||
|
||||
###Run Hartree Fock in parallel with 10 nodes (1 Master + 9 slaves)
|
||||
#Master needs one node only While the slave nodes will attach to this job
|
||||
mpirun -n 1 qp_run SCF LiH.ezfio &> LiH.qp.out &
|
||||
sleep 10
|
||||
mpirun -n 9 qp_run -slave qp_ao_ints LiH.ezfio &> LiH-slave.out
|
||||
wait
|
||||
|
||||
|
||||
qp_run save_for_qmcpack LiH.ezfio &> LiH.dump
|
||||
|
||||
convert4qmc -QP C2-Dump-1e-3.out -nojastrow
|
||||
|
||||
|
|
@ -0,0 +1,20 @@
|
|||
<?xml version="1.0"?>
|
||||
<simulation>
|
||||
<project id="vmc_hf_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" > 100 </parameter>
|
||||
<parameter name="steps" > 1000 </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