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Fixing tests for HDF5, molecular tests and convert4qmc for UHF/UKS

This commit is contained in:
anbenali 2020-08-24 22:56:07 -05:00 committed by Ye Luo
parent 01fd3a255f
commit 21bc31995d
155 changed files with 5778 additions and 29338 deletions
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31
docs/sCI.rst
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@ -152,7 +152,7 @@ wavefunction.
:math:`C_2O_2H_3N` molecule.
The following steps show how to run from Hartree-Fock to selected CI using QP, convert the wavefunction to a QMCPACK trial wavefunction, and analyze the result.
The following steps show how to run from Hartree-Fock to selected CI using QP2, convert the wavefunction to a QMCPACK trial wavefunction, and analyze the result.
- Step 1: Generate the QP input file.
QP takes for input an XYZ file containing the geometry of the molecule such as:
@ -174,13 +174,13 @@ The following steps show how to run from Hartree-Fock to selected CI using QP, c
::
qp_create_ezfio_from_xyz C2O2H3N.xyz -b cc-pvtz
qp_create_ezfio C2O2H3N.xyz -b cc-pvtz
This means that we will be simulating the molecule in all electrons
within the cc-pVTZ basis set. Other options are, of course, possible
such as using ECPs, different spin multiplicities, etc. For more
details, see the QP tutorial at
https://github.com/LCPQ/quantum_package/wiki/Tutorial.
https://quantumpackage.github.io/qp2/
A directory called ``C2O2H3N.ezfio`` is created and contains all the
relevant data to run the SCF Hartree-Fock calculation. Note that because
@ -205,20 +205,20 @@ The following steps show how to run from Hartree-Fock to selected CI using QP, c
This will generate a temporary file showing all the contents of the
simulation and opens an editor to allow modification of their values.
Look for ``disk_access_ao_integrals`` and modify its value from ``None``
Look for ``io_ao_one_e_integrals`` and modify its value from ``None``
to ``Write``.
To run a simulation with QP, use the binary \texttt{qp\_run} with the desired level of theory, in this case Hartree-Fock (SCF).
To run a simulation with QP, use the binary \texttt{qp\_run} with the desired level of theory, in this case Hartree-Fock (scf).
::
mpirun -np 1 qp_run SCF C2O2H3N.ezfio &> C2O2H3N-SCF.out
mpirun -np 1 qp_run scf C2O2H3N.ezfio &> C2O2H3N-SCF.out
If run in serial, the evaluation of the integrals and the Hamiltonian diagonalization would take a substantial amount of computer time. We recommend adding a few more slave nodes to help speed up the calculation.
::
mpirun -np 20 qp_run -slave qp_ao_ints C2O2H3N.ezfio &> C2O2H3N-SCF-Slave.out
mpirun -np 20 qp_run -s scf C2O2H3N.ezfio &> C2O2H3N-SCF-Slave.out
The total Hartree-Fock energy of the system in cc-pVTZ is
*:math:`E_{HF}=-283.0992`*\ Ha.
@ -227,7 +227,7 @@ The following steps show how to run from Hartree-Fock to selected CI using QP, c
::
qp_set_frozen_core.py C2O2H3N.ezfio
qp_set_frozen_core C2O2H3N.ezfio
This will will automatically freeze the orbitals from 1 to 5, leaving the remaining orbitals active.
@ -259,10 +259,11 @@ The following steps show how to run from Hartree-Fock to selected CI using QP, c
::
mpirun -np 1 qp_run fci_zmq C2O2H3N.ezfio &> C2O2H3N-FCI.out
mpirun -np 199 qp_run -slave selection_davidson_slave C2O2H3N.ezfio\\
&> C2O2H3N-FCI-Slave.out
mpirun -np 1 qp_run fci C2O2H3N.ezfio &> C2O2H3N-FCI.out &
sleep 300
mpirun -np 199 qp_run -s fci C2O2H3N.ezfio &> C2O2H3N-FCI-Slave.out
wait
- Step 6 (optional): Natural orbitals
Although this step is optional, it is important to note that using natural orbitals instead of Hartree-Fock orbitals will always improve the quality of the wavefunction and the nodal surface by reducing the number of needed determinants for the same accuracy. When a full convergence to the FCI limit is attainable, this step will not lead to any change in the energy but will only reduce the total number of determinants. However, if a full convergence is not possible, this step can significantly increase the accuracy of the calculation at the same number of determinants.
@ -336,9 +337,11 @@ The following steps show how to run from Hartree-Fock to selected CI using QP, c
::
qp_run save_for_qmcpack C2O2H3N.ezfio &> C2O2H3N.dump
convert4qmc -QP C2O2H3N.dump -addCusp -production
qp_run save_for_qmcpack C2O2H3N.ezfio
convert4qmc -orbitals QP2QMCPACK.h5 -multidets QP2QMCPACK.h5 -addCusp -production
Note that QP2 produces an HDF5 file in the QMCPACK format, named QP2QMCPACK.
Such file can be used fir single determinants or multideterminants calculations.
Since we are running all-electron calculations, orbitals in QMC need
to be corrected for the electron-nuclearcusp condition. This is done
by adding the option ``-addCusp`` to ``convert4qmc``, which

94
src/QMCTools/LCAOHDFParser.cpp
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@ -76,42 +76,8 @@ void LCAOHDFParser::parse(const std::string& fname)
std::cout.flush();
hin.read(SpinRestricted, "SpinRestricted");
if (SpinRestricted)
{
hin.read(numAO, "numAO");
hin.read(numMO, "numMO");
}
else
{
int numAO_up, numAO_dn, numMO_up, numMO_dn;
hin.read(numAO_up, "numAO_up");
hin.read(numMO_up, "numMO_up");
hin.read(numAO_dn, "numAO_dn");
hin.read(numMO_dn, "numMO_dn");
if (numAO_up == numAO_dn)
numAO = numAO_up;
else
{
std::cout << "numAO_up=" << numAO_up << " numAO_dn=" << numAO_dn << std::endl;
std::cerr << "The number of AO for the up Orbitals are different than the number of AOs for down orbitals. This "
"is probably an error in your "
<< CodeName << " input. Please contact QMCPACK developers" << std::endl;
abort();
}
if (numMO_up == numMO_dn)
numMO = numMO_up;
else
{
std::cout << "numMO_up=" << numMO_up << " numMO_dn=" << numMO_dn << std::endl;
std::cerr << "The number of MO for the up Orbitals are different than the number of MOs for down orbitals. This "
"is probably an error in your "
<< CodeName << " input. Please contact QMCPACK developers" << std::endl;
abort();
}
}
hin.read(numAO, "numAO");
hin.read(numMO, "numMO");
std::cout << "NUMBER OF AOs: " << numAO << std::endl;
@ -129,7 +95,10 @@ void LCAOHDFParser::parse(const std::string& fname)
hin.read(NumberOfEls, "NbTotElec");
int ds;
hin.read(ds, "spin");
SpinMultiplicity = ds + 1;
if (CodeName =="PySCF")
SpinMultiplicity = ds + 1;
else
SpinMultiplicity = ds;
std::cout << "Number of alpha electrons: " << NumberOfAlpha << std::endl;
std::cout << "Number of beta electrons: " << NumberOfBeta << std::endl;
@ -140,7 +109,24 @@ void LCAOHDFParser::parse(const std::string& fname)
hin.push("atoms");
hin.read(NumberOfAtoms, "number_of_atoms");
std::cout << "NUMBER OF ATOMS: " << NumberOfAtoms << std::endl;
hin.pop();
EigVal_alpha.resize(numMO);
EigVal_beta.resize(numMO);
Matrix<double> myvec(1, numMO);
hin.push("Super_Twist");
hin.read(myvec, "eigenval_0");
for (int i=0;i<numMO;i++)
EigVal_alpha[i]=myvec[0][i];
//Reading Eigenvals for Spin unRestricted calculation. This section is needed to set the occupation numbers
if (!SpinRestricted)
{
hin.read(myvec, "eigenval_1");
for (int i=0;i<numMO;i++)
EigVal_beta[i]=myvec[0][i];
}
hin.close();
@ -381,23 +367,53 @@ void LCAOHDFParser::getMO(const std::string& fname)
abort();
}
char name[72];
sprintf(name, "%s", "/KPTS_0/eigenset_0");
sprintf(name, "%s", "/Super_Twist/eigenset_0");
setname = name;
if (!hin.readEntry(CartMat, setname))
{
setname = "SPOSet::putFromH5 Missing " + setname + " from HDF5 File.";
APP_ABORT(setname.c_str());
}
hin.close();
sprintf(name, "%s", "/Super_Twist/eigenval_0");
if (!hin.readEntry(EigVal_alpha, setname))
{
setname = "SPOSet::putFromH5 Missing " + setname + " from HDF5 File.";
APP_ABORT(setname.c_str());
}
int cnt = 0;
for (int i = 0; i < numMO; i++)
for (int k = 0; k < SizeOfBasisSet; k++)
EigVec[cnt++] = CartMat[i][k];
if (!SpinRestricted)
{
sprintf(name, "%s", "/Super_Twist/eigenset_1");
setname = name;
if (!hin.readEntry(CartMat, setname))
{
setname = "SPOSet::putFromH5 Missing " + setname + " from HDF5 File.";
APP_ABORT(setname.c_str());
}
sprintf(name, "%s", "/Super_Twist/eigenval_1");
if (!hin.readEntry(EigVal_beta, setname))
{
setname = "SPOSet::putFromH5 Missing " + setname + " from HDF5 File.";
APP_ABORT(setname.c_str());
}
}
for (int i = 0; i < numMO; i++)
for (int k = 0; k < SizeOfBasisSet; k++)
EigVec[cnt++] = CartMat[i][k];
hin.close();
int btot = numMO * SizeOfBasisSet;
int n = btot / 4, b = 0;
int dn = btot - n * 4;
std::ostringstream eig;
eig.setf(std::ios::scientific, std::ios::floatfield);
eig.setf(std::ios::right, std::ios::adjustfield);
eig.precision(14);

26
src/QMCTools/PyscfToQmcpack.py
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@ -28,7 +28,6 @@ def savetoqmcpack(cell,mf,title="Default",kpts=[],kmesh=[],sp_twist=[],weight=1.
Complex=False
Python3=False
Python2=False
#Twists generation not yet implemented
if len(sp_twist)== 0:
sp_twist=[0.0,0.0,0.0]
if sys.version_info >= (3, 0):
@ -46,13 +45,12 @@ def savetoqmcpack(cell,mf,title="Default",kpts=[],kmesh=[],sp_twist=[],weight=1.
for i in range(SizeMode):
if ComputeMode[i] in ("UHF","KUHF","UKS"):
Restricted=False
sys.exit("Unrestricted calculations not supported")
if ComputeMode[i]=="pbc":
PBC=True
if Restricted==False:
sys.exit("Unrestricted calculations with PBC not supported (yet) - contact Developers")
if PBC and len(kpts) == 0:
#sys.exit("You need to specify explicit the list of K-point (including gamma)")
Gamma=True
def get_supercell(cell,kmesh=[]):
@ -505,12 +503,20 @@ def savetoqmcpack(cell,mf,title="Default",kpts=[],kmesh=[],sp_twist=[],weight=1.
eigenset=GroupDet.create_dataset("eigenset_0",(NbMO,NbAO),dtype="f8",data=order_mo_coef(mo_coeff))
else:
eigenset=GroupDet.create_dataset("eigenset_0",(NbMO,NbAO),dtype="f8",data=list(zip(*mo_coeff)))
# UNRESTRICTED TO BE IMPLEMENTED
# else:
# NbMO=len(mo_coeff[0])
# NbAO=len(mo_coeff[0][0])
# eigenset_up=GroupDet.create_dataset("eigenset_0",(NbMO,NbAO),dtype="f8",data=order_mo_coef(mo_coeff[0]))
# eigenset_dn=GroupDet.create_dataset("eigenset_1",(NbMO,NbAO),dtype="f8",data=order_mo_coef(mo_coeff[1]))
eigenvalue=GroupDet.create_dataset("eigenval_0",(1,NbMO),dtype="f8",data=mf.mo_energy)
else:
NbAO, NbMO =mo_coeff[0].shape
if loc_cell.cart==True:
eigenset_up=GroupDet.create_dataset("eigenset_0",(NbMO,NbAO),dtype="f8",data=order_mo_coef(mo_coeff[0]))
eigenset_dn=GroupDet.create_dataset("eigenset_1",(NbMO,NbAO),dtype="f8",data=order_mo_coef(mo_coeff[1]))
else:
eigenset_up=GroupDet.create_dataset("eigenset_0",(NbMO,NbAO),dtype="f8",data=list(zip(*mo_coeff[0])))
eigenset_dn=GroupDet.create_dataset("eigenset_1",(NbMO,NbAO),dtype="f8",data=list(zip(*mo_coeff[1])))
eigenvalue_up=GroupDet.create_dataset("eigenval_0",(1,NbMO),dtype="f8",data=mf.mo_energy[0])
eigenvalue_dn=GroupDet.create_dataset("eigenval_1",(1,NbMO),dtype="f8",data=mf.mo_energy[1])
else:
#Cell Parameters
GroupCell=H5_qmcpack.create_group("Cell")

52
src/QMCTools/QMCGaussianParserBase.cpp
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@ -248,6 +248,7 @@ void QMCGaussianParserBase::setOccupationNumbers()
if (!SpinRestricted)
//UHF
{
std::multimap<value_type, int> e;
for (int i = 0; i < numMO; i++)
e.insert(std::pair<value_type, int>(EigVal_alpha[i], 0));
@ -538,7 +539,7 @@ xmlNodePtr QMCGaussianParserBase::createDeterminantSetWithHDF5()
hdf_archive hout;
hout.open(h5file.c_str(), H5F_ACC_RDWR);
hout.push("KPTS_0", true);
hout.push("Super_Twist", true);
Matrix<double> Ctemp(numMO, SizeOfBasisSet);
@ -567,7 +568,7 @@ xmlNodePtr QMCGaussianParserBase::createDeterminantSetWithHDF5()
xmlSetProp(ddet, (const xmlChar*)"id", (const xmlChar*)"downdet");
xmlSetProp(ddet, (const xmlChar*)"size", (const xmlChar*)down_size.str().c_str());
if (DoCusp == true)
xmlNewProp(ddet, (const xmlChar*)"cuspInfo", (const xmlChar*)"../CuspCorrection/downdet.cuspInfo.xml");
xmlSetProp(ddet, (const xmlChar*)"cuspInfo", (const xmlChar*)"../CuspCorrection/downdet.cuspInfo.xml");
xmlNodePtr o = xmlAddChild(ddet, xmlCopyNode(occ_data, 1));
xmlNodePtr c = xmlCopyNode(coeff_data, 1);
xmlSetProp(c, (const xmlChar*)"spindataset", (const xmlChar*)"1");
@ -631,7 +632,7 @@ xmlNodePtr QMCGaussianParserBase::PrepareDeterminantSetFromHDF5()
xmlSetProp(ddet, (const xmlChar*)"id", (const xmlChar*)"downdet");
xmlSetProp(ddet, (const xmlChar*)"size", (const xmlChar*)down_size.str().c_str());
if (DoCusp == true)
xmlNewProp(ddet, (const xmlChar*)"cuspInfo", (const xmlChar*)"../CuspCorrection/downdet.cuspInfo.xml");
xmlSetProp(ddet, (const xmlChar*)"cuspInfo", (const xmlChar*)"../CuspCorrection/downdet.cuspInfo.xml");
xmlNodePtr o = xmlAddChild(ddet, xmlCopyNode(occ_data, 1));
xmlNodePtr c = xmlCopyNode(coeff_data, 1);
xmlSetProp(c, (const xmlChar*)"spindataset", (const xmlChar*)"1");
@ -807,7 +808,7 @@ void QMCGaussianParserBase::createSPOSetsH5(xmlNodePtr spoUP, xmlNodePtr spoDN)
int n = 0;
hdf_archive hout;
hout.open(h5file.c_str(), H5F_ACC_RDWR);
hout.push("KPTS_0", true);
hout.push("Super_Twist", true);
std::ostringstream up_size, down_size, b_size, occ, nstates_alpha, nstates_beta;
up_size << NumberOfAlpha;
@ -1602,14 +1603,13 @@ void QMCGaussianParserBase::dump(const std::string& psi_tag, const std::string&
std::cout << " QMCGaussianParserBase::dump " << std::endl;
if (!Structure)
{
if (UseHDF5 || multidetH5)
//if (UseHDF5 || multidetH5)
if (UseHDF5 )
{
bool IsComplex=false;
hdf_archive hout;
hout.create(h5file.c_str(), H5F_ACC_TRUNC);
hout.push("Nb_KPTS", true);
int NbKpts = 1;
hout.write(NbKpts, "Nbkpts");
hout.pop();
hout.push("PBC", true);
hout.write(PBC, "PBC");
hout.pop();
@ -1618,6 +1618,20 @@ void QMCGaussianParserBase::dump(const std::string& psi_tag, const std::string&
hout.push("application", true);
hout.write(CodeName, "code");
hout.pop();
hout.push("parameters", true);
hout.write(ECP, "ECP");
//Assumes MO-Coeff always real as this path is only for molecules and for generating stand alone H5file.
hout.write(IsComplex, "IsComplex");
hout.write(multideterminant, "Multidet");
hout.write(NumberOfAlpha, "NbAlpha");
hout.write(NumberOfBeta, "NbBeta");
hout.write(NumberOfEls, "NbTotElec");
hout.write(SpinRestricted, "SpinRestricted");
hout.write(BohrUnit, "Unit");
hout.write(numMO, "numAO");
hout.write(numMO, "numMO");
hout.write(SpinMultiplicity, "spin");
hout.pop();
hout.close();
}
@ -1925,11 +1939,11 @@ void QMCGaussianParserBase::dumpStdInputProd(const std::string& psi_tag, const s
xmlAddChild(initopt, parameter(initopt, "warmupSteps", "2"));
xmlAddChild(initopt, parameter(initopt, "timestep", "0.5"));
xmlAddChild(initopt, parameter(initopt, "walkers", "1"));
xmlAddChild(initopt, parameter(initopt, "samples", "8000"));
xmlAddChild(initopt, parameter(initopt, "samples", "80000"));
xmlAddChild(initopt, parameter(initopt, "substeps", "5"));
xmlAddChild(initopt, parameter(initopt, "usedrift", "no"));
xmlAddChild(initopt, parameter(initopt, "MinMethod", "OneShiftOnly"));
xmlAddChild(initopt, parameter(initopt, "minwalkers", "0.0001"));
xmlAddChild(initopt, parameter(initopt, "minwalkers", "0.1"));
}
xmlAddChild(loopopt1, initopt);
}
@ -1954,7 +1968,7 @@ void QMCGaussianParserBase::dumpStdInputProd(const std::string& psi_tag, const s
xmlAddChild(initopt, parameter(initopt, "warmupSteps", "5"));
xmlAddChild(initopt, parameter(initopt, "timestep", "0.5"));
xmlAddChild(initopt, parameter(initopt, "walkers", "1"));
xmlAddChild(initopt, parameter(initopt, "samples", "16000"));
xmlAddChild(initopt, parameter(initopt, "samples", "160000"));
xmlAddChild(initopt, parameter(initopt, "substeps", "5"));
xmlAddChild(initopt, parameter(initopt, "usedrift", "no"));
xmlAddChild(initopt, parameter(initopt, "MinMethod", "OneShiftOnly"));
@ -2004,10 +2018,10 @@ void QMCGaussianParserBase::dumpStdInputProd(const std::string& psi_tag, const s
xmlAddChild(dmc, parameter(dmc, "targetwalkers", "16000"));
xmlAddChild(dmc, parameter(dmc, "reconfiguration", "no"));
xmlAddChild(dmc, parameter(dmc, "warmupSteps", "100"));
xmlAddChild(dmc, parameter(dmc, "timestep", "0.001"));
xmlAddChild(dmc, parameter(dmc, "steps", "20"));
xmlAddChild(dmc, parameter(dmc, "timestep", "0.0005"));
xmlAddChild(dmc, parameter(dmc, "steps", "30"));
xmlAddChild(dmc, parameter(dmc, "blocks", "1000"));
xmlAddChild(dmc, parameter(dmc, "nonlocalmoves", "yes"));
xmlAddChild(dmc, parameter(dmc, "nonlocalmoves", "v3"));
}
xmlAddChild(qm_root_input, dmc);
@ -2234,10 +2248,10 @@ void QMCGaussianParserBase::dumpStdInput(const std::string& psi_tag, const std::
xmlAddChild(dmc, parameter(dmc, "targetwalkers", "16000"));
xmlAddChild(dmc, parameter(dmc, "reconfiguration", "no"));
xmlAddChild(dmc, parameter(dmc, "warmupSteps", "100"));
xmlAddChild(dmc, parameter(dmc, "timestep", "0.005"));
xmlAddChild(dmc, parameter(dmc, "steps", "100"));
xmlAddChild(dmc, parameter(dmc, "blocks", "100"));
xmlAddChild(dmc, parameter(dmc, "nonlocalmoves", "yes"));
xmlAddChild(dmc, parameter(dmc, "timestep", "0.0005"));
xmlAddChild(dmc, parameter(dmc, "steps", "30"));
xmlAddChild(dmc, parameter(dmc, "blocks", "1000"));
xmlAddChild(dmc, parameter(dmc, "nonlocalmoves", "v3"));
}
xmlAddChild(qm_root_input, dmc);
}

1
tests/converter/CMakeLists.txt
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@ -33,7 +33,6 @@ ADD_CONVERTER_TEST(test_aldet1)
ADD_CONVERTER_TEST(test_aldet5)
ADD_CONVERTER_TEST(test_aldet6)
IF (HDF5_DIFF_EXECUTABLE)
ADD_CONVERTER_TEST(test_HDF5_LiH_qp)
ADD_CONVERTER_TEST(test_HDF5_FeCO6)
ADD_CONVERTER_TEST(test_HDF5_Be_ccd)
EXECUTE_PROCESS(COMMAND ${CMAKE_COMMAND} -E copy "${CMAKE_CURRENT_SOURCE_DIR}/pwconverter_test.py" "${CMAKE_CURRENT_BINARY_DIR}")

21
tests/converter/converter_test.py
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@ -48,12 +48,10 @@ def run_test(test_name, c4q_exe, h5diff_exe, conv_inp, gold_file, expect_fail, e
#convert4qmc -nojastrow -prefix gold -gamessAscii be.out
cmd = c4q_exe.split()
if code=='pyscf':
cmd.extend(['-nojastrow', '-prefix', 'test', '-pyscf', conv_inp])
if code=='qp':
cmd.extend(['-nojastrow', '-prefix', 'test', '-QP', conv_inp])
if code=='generic':
cmd.extend(['-nojastrow', '-prefix', 'test', '-orbitals', conv_inp])
if code=='gamess':
cmd.extend(['-nojastrow', '-prefix', 'test', '-gamessAscii', conv_inp])
cmd.extend(['-nojastrow', '-prefix', 'test', '-gamess', conv_inp])
for ex_arg in extra_cmd_args:
if ex_arg == '-ci':
@ -89,7 +87,7 @@ def run_test(test_name, c4q_exe, h5diff_exe, conv_inp, gold_file, expect_fail, e
print("Gold file missing")
okay = False
else:
if (code != 'pyscf'):
if (code != 'generic'):
if '-hdf5' in extra_cmd_args:
ret = os.system(h5diff_exe + ' -d 0.000001 gold.orbs.h5 test.orbs.h5')
if ret==0:
@ -123,22 +121,17 @@ def read_extra_args():
def run_one_converter_test(c4q_exe, h5diff_exe):
code='gamess'
if os.path.exists('pyscf'):
code='pyscf'
if os.path.exists('quantum_package'):
code='qp'
if os.path.exists('orbitals'):
code='generic'
test_name = os.path.split(os.getcwd())[-1]
if code=='gamess':
conv_input_files = glob.glob('*.out')
if code=='pyscf':
if code=='generic':
conv_input_files = glob.glob('*.h5')
if code=='qp':
conv_input_files = glob.glob('*.dump')
if len(conv_input_files) != 1:
print("Unexpected number of inputs files (should be 1): ",
len(conv_input_files))

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tests/converter/test_HDF5_Be_ccd/gold.orbs.h5
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tests/converter/test_HDF5_FeCO6/gold.orbs.h5
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1
tests/converter/test_HDF5_LiH_qp/LiH.dump
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@ -1 +0,0 @@
../test_LiH_qp/LiH.dump

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tests/converter/test_HDF5_LiH_qp/cc-pv5z
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1
tests/converter/test_HDF5_LiH_qp/cmd_args.txt
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@ -1 +0,0 @@
-hdf5

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tests/converter/test_HDF5_LiH_qp/gold.orbs.h5
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20
tests/converter/test_HDF5_LiH_qp/script.sh
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@ -1,20 +0,0 @@
#!/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

BIN
tests/converter/test_LiH_pyscf/LiH.h5
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698
tests/converter/test_LiH_pyscf/LiH.pyscf.out
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@ -1,4 +1,4 @@
#INFO: **** input file is /home/abenali/Work/Development/QMCPACK-Fork/qmcpack/tests/molecules/LiH_dimer_ae/gamess/LiH.py ****
#INFO: **** input file is /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/converter/test_LiH_pyscf/LiH.py ****
#! /usr/bin/env python3
@ -31,23 +31,26 @@ 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
System: uname_result(system='Linux', node='abenali', release='4.15.0-112-generic', version='#113-Ubuntu SMP Thu Jul 9 23:41:39 UTC 2020', machine='x86_64', processor='x86_64') Threads 8
Python 3.6.9 (default, Jul 17 2020, 12:50:27)
[GCC 8.4.0]
numpy 1.15.4 scipy 1.1.0
Date: Thu Aug 20 22:39:32 2020
PySCF version 1.6.4
PySCF path /home/abenali/Work/src/pyscf/pyscf
GIT ORIG_HEAD 808f1d3b9cd2e8b16ca00c1700ac0bf6019f25ac
GIT ORIG_HEAD a75bcf7966f0e9c0a30c188cc2a7f0bdf268b5e8
GIT HEAD ref: refs/heads/master
GIT master branch a2c75e9450d03175f956023c067213e9bf0d50e6
GIT master branch a75bcf7966f0e9c0a30c188cc2a7f0bdf268b5e8
[INPUT] VERBOSE 5
[INPUT] num atoms = 2
[INPUT] num electrons = 4
[CONFIG] conf_file None
[INPUT] verbose = 5
[INPUT] max_memory = 4000
[INPUT] num. atoms = 2
[INPUT] num. electrons = 4
[INPUT] charge = 0
[INPUT] spin (= nelec alpha-beta = 2S) = 0
[INPUT] symmetry False subgroup None
[INPUT] Mole.unit = bohr
[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 ----------------
@ -103,366 +106,363 @@ GIT master branch a2c75e9450d03175f956023c067213e9bf0d50e6
[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
CPU time: 0.24
******** <class 'pyscf.scf.rohf.ROHF'> flags ********
method = ROHF
******** <class 'pyscf.scf.rohf.ROHF'> ********
method = ROHF-RHF
initial guess = minao
damping factor = 0
level shift 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
diis_start_cycle = 1
diis_space = 8
SCF conv_tol = 1e-09
SCF conv_tol_grad = None
SCF max_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)
chkfile to save SCF result = /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/converter/test_LiH_pyscf/tmpgt6cwggu
max_memory 4000 MB (current use 77 MB)
num. doubly occ = 2 num. singly occ = 0
Set gradient conv threshold to 3.16228e-05
cond(S) = 36291.9758877
Ecoul = 3.37659797215705
cond(S) = 36291.97588768766
E1 = -12.124901401648547 Ecoul = 3.3765979721570476
init E= -7.75292331303951
CPU time for initialize scf 6.37 sec, wall time 0.92 sec
HOMO = -0.301224880147467 LUMO = -0.0297566106659263
CPU time for initialize scf 17.94 sec, wall time 2.39 sec
HOMO = -0.301224880147463 LUMO = -0.0297566106659274
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
[-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]
E1 = -12.471107439175412 Ecoul = 3.4960525625433303
cycle= 1 E= -7.9796747601801 delta_E= -0.227 |g|= 0.124 |ddm|= 0.402
CPU time for cycle= 1 0.96 sec, wall time 0.13 sec
HOMO = -0.289005302680819 LUMO = -0.00498336743914594
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
[-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]
E1 = -12.46450216172019 Ecoul = 3.4824278195437035
cycle= 2 E= -7.9866942257245 delta_E= -0.00702 |g|= 0.0228 |ddm|= 0.0858
CPU time for cycle= 2 3.73 sec, wall time 0.50 sec
HOMO = -0.304603433872898 LUMO = -0.00362750762489047
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
[-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]
E1 = -12.469032820561136 Ecoul = 3.486421657928256
cycle= 3 E= -7.98723104618089 delta_E= -0.000537 |g|= 0.00629 |ddm|= 0.0325
CPU time for cycle= 3 3.93 sec, wall time 0.54 sec
HOMO = -0.302054965521629 LUMO = -0.00363443085237203
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
[-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]
E1 = -12.471566282074532 Ecoul = 3.488866045375236
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
CPU time for cycle= 4 3.08 sec, wall time 0.43 sec
HOMO = -0.301745548000647 LUMO = -0.00384538833644882
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
[-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]
E1 = -12.471625867735707 Ecoul = 3.488922084152742
cycle= 5 E= -7.98732366713098 delta_E= -3.55e-06 |g|= 0.000135 |ddm|= 0.00253
CPU time for cycle= 5 3.86 sec, wall time 0.52 sec
HOMO = -0.301737822611438 LUMO = -0.003868542787435
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
[-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]
E1 = -12.471528143462189 Ecoul = 3.488824339144437
cycle= 6 E= -7.98732368786576 delta_E= -2.07e-08 |g|= 1.85e-05 |ddm|= 0.000513
CPU time for cycle= 6 3.12 sec, wall time 0.42 sec
HOMO = -0.3017474020587 LUMO = -0.00387209754808243
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
[-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]
E1 = -12.471520722237942 Ecoul = 3.4888169174852237
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
CPU time for cycle= 7 4.01 sec, wall time 0.53 sec
HOMO = -0.301746471224885 LUMO = -0.00387204137933954
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
[-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]
E1 = -12.471520336441946 Ecoul = 3.4888165316861137
Extra cycle E= -7.98732368830385 delta_E= -3.11e-12 |g|= 5.02e-07 |ddm|= 4.18e-06
CPU time for scf_cycle 43.00 sec, wall time 5.77 sec
CPU time for SCF 43.00 sec, wall time 5.77 sec
converged SCF energy = -7.98732368830385
Using Python 3.x
Wavefunction successfully saved to QMCPACK HDF5 Format
Use: "convert4qmc -pyscf LiH.h5" to generate QMCPACK input files

0
tests/converter/test_HDF5_LiH_qp/quantum_package → tests/converter/test_LiH_pyscf/orbitals
View File

BIN
tests/converter/test_LiH_pyscf_UHF/LiH.h5 Normal file
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Binary file not shown.

29
tests/converter/test_LiH_pyscf_UHF/LiH.py Executable file
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@ -0,0 +1,29 @@
#! /usr/bin/env python3
# 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-pvdz',
unit="bohr",
spin=0,
verbose = 5,
cart=False,
)
mf = scf.UHF(cell)
mf.kernel()
title='LiH'
from PyscfToQmcpack import savetoqmcpack
savetoqmcpack(cell,mf,title)

256
tests/converter/test_LiH_pyscf_UHF/LiH.pyscf.out Normal file
View File

@ -0,0 +1,256 @@
#INFO: **** input file is /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/converter/test_LiH_pyscf_UHF/test/LiH.py ****
#! /usr/bin/env python3
# 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-pvdz',
unit="bohr",
spin=0,
verbose = 5,
cart=False,
)
mf = scf.UHF(cell)
mf.kernel()
title='LiH'
from PyscfToQmcpack import savetoqmcpack
savetoqmcpack(cell,mf,title)
#INFO: ******************** input file end ********************
System: uname_result(system='Linux', node='abenali', release='4.15.0-112-generic', version='#113-Ubuntu SMP Thu Jul 9 23:41:39 UTC 2020', machine='x86_64', processor='x86_64') Threads 8
Python 3.6.9 (default, Jul 17 2020, 12:50:27)
[GCC 8.4.0]
numpy 1.15.4 scipy 1.1.0
Date: Mon Aug 24 20:51:23 2020
PySCF version 1.6.4
PySCF path /home/abenali/Work/src/pyscf/pyscf
GIT ORIG_HEAD a75bcf7966f0e9c0a30c188cc2a7f0bdf268b5e8
GIT HEAD ref: refs/heads/master
GIT master branch a75bcf7966f0e9c0a30c188cc2a7f0bdf268b5e8
[CONFIG] conf_file None
[INPUT] verbose = 5
[INPUT] max_memory = 4000
[INPUT] num. atoms = 2
[INPUT] num. electrons = 4
[INPUT] charge = 0
[INPUT] spin (= nelec alpha-beta = 2S) = 0
[INPUT] symmetry False subgroup None
[INPUT] Mole.unit = bohr
[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] Li
[INPUT] 0 0 [8 /2 ] 1469 0.000766 -0.00012
220.5 0.005892 -0.000923
50.26 0.029671 -0.004689
14.24 0.10918 -0.017682
4.581 0.282789 -0.048902
1.58 0.453123 -0.096009
0.564 0.274774 -0.13638
0.07345 0.009751 0.575102
[INPUT] 0 0 [1 /1 ] 0.02805 1
[INPUT] 1 0 [3 /1 ] 1.534 0.022784
0.2749 0.139107
0.07362 0.500375
[INPUT] 1 0 [1 /1 ] 0.02403 1
[INPUT] 2 0 [1 /1 ] 0.1239 1
[INPUT] H
[INPUT] 0 0 [3 /1 ] 13.01 0.019685
1.962 0.137977
0.4446 0.478148
[INPUT] 0 0 [1 /1 ] 0.122 1
[INPUT] 1 0 [1 /1 ] 0.727 1
nuclear repulsion = 0.995380116451987
number of shells = 8
number of NR pGTOs = 33
number of NR cGTOs = 19
basis = cc-pvdz
ecp = {}
CPU time: 0.24
******** <class 'pyscf.scf.uhf.UHF'> ********
method = UHF
initial guess = minao
damping factor = 0
level_shift factor = 0
DIIS = <class 'pyscf.scf.diis.CDIIS'>
diis_start_cycle = 1
diis_space = 8
SCF conv_tol = 1e-09
SCF conv_tol_grad = None
SCF max_cycles = 50
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/converter/test_LiH_pyscf_UHF/test/tmp5s8cv_x2
max_memory 4000 MB (current use 76 MB)
number electrons alpha = 2 beta = 2
Set gradient conv threshold to 3.16228e-05
cond(S) = 118.50705206043278
E1 = -12.11392236516986 Ecoul = 3.3691981845185426
init E= -7.74934406419933
CPU time for initialize scf 0.16 sec, wall time 0.04 sec
alpha nocc = 2 HOMO = -0.30509315489864 LUMO = -0.0294792340910751
beta nocc = 2 HOMO = -0.299458005607714 LUMO = -0.0297960973035978
alpha mo_energy =
[-2.48489753 -0.30509315 -0.02947923 0.03522143 0.03522143 0.06744876
0.15734858 0.16526681 0.16526681 0.26022575 0.34340367 0.34340367
0.35782386 0.35782386 0.54507443 0.77972598 1.61615009 1.61615009
1.79013702]
beta mo_energy =
[-2.48474388 -0.29945801 -0.0297961 0.03536438 0.03536438 0.06715807
0.15740047 0.16541418 0.16541418 0.26049077 0.34369218 0.34369218
0.35790192 0.35790192 0.54542839 0.77984399 1.61675693 1.61675693
1.79060426]
multiplicity <S^2> = 9.1803769e-06 2S+1 = 1.0000184
E1 = -12.466379645584638 Ecoul = 3.4946941159912877
cycle= 1 E= -7.97630541314136 delta_E= -0.227 |g|= 0.0762 |ddm|= 0.476
CPU time for cycle= 1 0.03 sec, wall time 0.00 sec
alpha nocc = 2 HOMO = -0.286815913929333 LUMO = 0.000659772277897723
beta nocc = 2 HOMO = -0.287032174094841 LUMO = 0.000652615191973515
alpha mo_energy =
[-2.45444575e+00 -2.86815914e-01 6.59772278e-04 4.22034737e-02
4.22034737e-02 1.01482328e-01 1.50622485e-01 1.77043683e-01
1.77043683e-01 2.88346740e-01 3.64883140e-01 3.64883140e-01
3.67003132e-01 3.67003132e-01 5.98347650e-01 9.39931006e-01
1.81598157e+00 1.81598157e+00 1.97978177e+00]
beta mo_energy =
[-2.45446531e+00 -2.87032174e-01 6.52615192e-04 4.22293936e-02
4.22293936e-02 1.01439748e-01 1.50607705e-01 1.77000351e-01
1.77000351e-01 2.88376323e-01 3.64872961e-01 3.64872961e-01
3.66972190e-01 3.66972190e-01 5.98351317e-01 9.39926235e-01
1.81594072e+00 1.81594072e+00 1.97973126e+00]
multiplicity <S^2> = 2.2445626e-06 2S+1 = 1.0000045
E1 = -12.452349118191602 Ecoul = 3.473888101024171
cycle= 2 E= -7.98308090071544 delta_E= -0.00678 |g|= 0.013 |ddm|= 0.145
CPU time for cycle= 2 0.03 sec, wall time 0.00 sec
alpha nocc = 2 HOMO = -0.30304457889564 LUMO = 0.00189034289759536
beta nocc = 2 HOMO = -0.303180955243962 LUMO = 0.00188869584645393
alpha mo_energy =
[-2.45118393e+00 -3.03044579e-01 1.89034290e-03 4.25509611e-02
4.25509611e-02 1.00045299e-01 1.52474679e-01 1.78106289e-01
1.78106289e-01 2.86376373e-01 3.62845973e-01 3.62845973e-01
3.66712944e-01 3.66712944e-01 5.89646152e-01 9.17593622e-01
1.77985147e+00 1.77985147e+00 1.94415697e+00]
beta mo_energy =
[-2.45119493e+00 -3.03180955e-01 1.88869585e-03 4.25621758e-02
4.25621758e-02 1.00029608e-01 1.52470584e-01 1.78087406e-01
1.78087406e-01 2.86384215e-01 3.62835892e-01 3.62835892e-01
3.66708325e-01 3.66708325e-01 5.89648303e-01 9.17540184e-01
1.77982008e+00 1.77982008e+00 1.94411632e+00]
multiplicity <S^2> = 4.3090399e-07 2S+1 = 1.0000009
E1 = -12.454180182048207 Ecoul = 3.475263131796349
cycle= 3 E= -7.98353693379987 delta_E= -0.000456 |g|= 0.0038 |ddm|= 0.0422
CPU time for cycle= 3 0.03 sec, wall time 0.00 sec
alpha nocc = 2 HOMO = -0.300364407544196 LUMO = 0.00190035825557781
beta nocc = 2 HOMO = -0.300410705571753 LUMO = 0.00190124114811536
alpha mo_energy =
[-2.44990983e+00 -3.00364408e-01 1.90035826e-03 4.28314301e-02
4.28314301e-02 1.00426273e-01 1.52683760e-01 1.78735363e-01
1.78735363e-01 2.86830976e-01 3.63599182e-01 3.63599182e-01
3.67157151e-01 3.67157151e-01 5.90894316e-01 9.21521078e-01
1.78549120e+00 1.78549120e+00 1.94949303e+00]
beta mo_energy =
[-2.44991007e+00 -3.00410706e-01 1.90124115e-03 4.28332174e-02
4.28332174e-02 1.00418143e-01 1.52685365e-01 1.78736128e-01
1.78736128e-01 2.86833368e-01 3.63600919e-01 3.63600919e-01
3.67158275e-01 3.67158275e-01 5.90895887e-01 9.21480702e-01
1.78547462e+00 1.78547462e+00 1.94947401e+00]
multiplicity <S^2> = 1.9170745e-08 2S+1 = 1
E1 = -12.456080961231656 Ecoul = 3.4770867019342067
cycle= 4 E= -7.98361414284546 delta_E= -7.72e-05 |g|= 0.000546 |ddm|= 0.0185
CPU time for cycle= 4 0.03 sec, wall time 0.00 sec
alpha nocc = 2 HOMO = -0.300494558861708 LUMO = 0.001696702480568
beta nocc = 2 HOMO = -0.300521156257889 LUMO = 0.00169666207510472
alpha mo_energy =
[-2.45049861e+00 -3.00494559e-01 1.69670248e-03 4.27608741e-02
4.27608741e-02 1.00435502e-01 1.52537677e-01 1.78534220e-01
1.78534220e-01 2.86667318e-01 3.63404060e-01 3.63404060e-01
3.66917791e-01 3.66917791e-01 5.90843832e-01 9.21619904e-01
1.78546782e+00 1.78546782e+00 1.94950340e+00]
beta mo_energy =
[-2.45049749e+00 -3.00521156e-01 1.69666208e-03 4.27625158e-02
4.27625158e-02 1.00432230e-01 1.52538872e-01 1.78536298e-01
1.78536298e-01 2.86667191e-01 3.63405477e-01 3.63405477e-01
3.66919539e-01 3.66919539e-01 5.90843301e-01 9.21597859e-01
1.78545674e+00 1.78545674e+00 1.94949260e+00]
multiplicity <S^2> = 6.6260843e-09 2S+1 = 1
E1 = -12.455950943926611 Ecoul = 3.476955566023389
cycle= 5 E= -7.98361526145124 delta_E= -1.12e-06 |g|= 8.09e-05 |ddm|= 0.0027
CPU time for cycle= 5 0.03 sec, wall time 0.00 sec
alpha nocc = 2 HOMO = -0.300463622762213 LUMO = 0.00167755440997887
beta nocc = 2 HOMO = -0.300483371093227 LUMO = 0.00167773038701774
alpha mo_energy =
[-2.45056871e+00 -3.00463623e-01 1.67755441e-03 4.27503467e-02
4.27503467e-02 1.00443504e-01 1.52509159e-01 1.78505866e-01
1.78505866e-01 2.86643242e-01 3.63390723e-01 3.63390723e-01
3.66888357e-01 3.66888357e-01 5.90846876e-01 9.21644048e-01
1.78551546e+00 1.78551546e+00 1.94954878e+00]
beta mo_energy =
[-2.45056786e+00 -3.00483371e-01 1.67773039e-03 4.27517926e-02
4.27517926e-02 1.00440962e-01 1.52510277e-01 1.78507694e-01
1.78507694e-01 2.86642884e-01 3.63391760e-01 3.63391760e-01
3.66889899e-01 3.66889899e-01 5.90845874e-01 9.21629471e-01
1.78550700e+00 1.78550700e+00 1.94954098e+00]
multiplicity <S^2> = 4.1529893e-09 2S+1 = 1
E1 = -12.45588613843033 Ecoul = 3.476890748164048
cycle= 6 E= -7.98361527381429 delta_E= -1.24e-08 |g|= 8.64e-06 |ddm|= 0.000375
CPU time for cycle= 6 0.03 sec, wall time 0.00 sec
alpha nocc = 2 HOMO = -0.300474974251918 LUMO = 0.00167568606023308
beta nocc = 2 HOMO = -0.30048974385996 LUMO = 0.00167578739129805
alpha mo_energy =
[-2.45057207e+00 -3.00474974e-01 1.67568606e-03 4.27497902e-02
4.27497902e-02 1.00441644e-01 1.52509265e-01 1.78505085e-01
1.78505085e-01 2.86642698e-01 3.63387724e-01 3.63387724e-01
3.66886652e-01 3.66886652e-01 5.90842495e-01 9.21635878e-01
1.78550206e+00 1.78550206e+00 1.94953605e+00]
beta mo_energy =
[-2.45057135e+00 -3.00489744e-01 1.67578739e-03 4.27509358e-02
4.27509358e-02 1.00439845e-01 1.52510122e-01 1.78506621e-01
1.78506621e-01 2.86642285e-01 3.63388569e-01 3.63388569e-01
3.66887919e-01 3.66887919e-01 5.90841608e-01 9.21625056e-01
1.78549555e+00 1.78549555e+00 1.94953023e+00]
multiplicity <S^2> = 2.5112614e-09 2S+1 = 1
E1 = -12.455886464035915 Ecoul = 3.4768910735784138
cycle= 7 E= -7.98361527400552 delta_E= -1.91e-10 |g|= 3.38e-06 |ddm|= 3.75e-05
CPU time for cycle= 7 0.03 sec, wall time 0.00 sec
alpha nocc = 2 HOMO = -0.300474362118002 LUMO = 0.00167589810516955
beta nocc = 2 HOMO = -0.300486587507447 LUMO = 0.00167599365578503
alpha mo_energy =
[-2.45057200e+00 -3.00474362e-01 1.67589811e-03 4.27499028e-02
4.27499028e-02 1.00441789e-01 1.52509105e-01 1.78505146e-01
1.78505146e-01 2.86642568e-01 3.63388164e-01 3.63388164e-01
3.66886831e-01 3.66886831e-01 5.90843135e-01 9.21636280e-01
1.78550437e+00 1.78550437e+00 1.94953822e+00]
beta mo_energy =
[-2.45057137e+00 -3.00486588e-01 1.67599366e-03 4.27508597e-02
4.27508597e-02 1.00440296e-01 1.52509837e-01 1.78506471e-01
1.78506471e-01 2.86642195e-01 3.63388890e-01 3.63388890e-01
3.66887911e-01 3.66887911e-01 5.90842362e-01 9.21627324e-01
1.78549894e+00 1.78549894e+00 1.94953339e+00]
multiplicity <S^2> = 1.7659265e-09 2S+1 = 1
E1 = -12.455885566734311 Ecoul = 3.47689017624357
Extra cycle E= -7.98361527403875 delta_E= -3.32e-11 |g|= 2.59e-06 |ddm|= 5.77e-06
CPU time for scf_cycle 0.38 sec, wall time 0.07 sec
CPU time for SCF 0.38 sec, wall time 0.07 sec
converged SCF energy = -7.98361527403875 <S^2> = 1.7659265e-09 2S+1 = 1
Using Python 3.x
Wavefunction successfully saved to QMCPACK HDF5 Format
Use: "convert4qmc -pyscf LiH.h5" to generate QMCPACK input files

1
tests/converter/test_LiH_pyscf_UHF/cmd_args.txt Normal file
View File

@ -0,0 +1 @@

6
tests/converter/test_HDF5_LiH_qp/gold.qmc.in-wfnoj.xml → tests/converter/test_LiH_pyscf_UHF/gold.qmc.in-wfnoj.xml
View File

@ -9,10 +9,10 @@ parameters based on the measured energies, variance, and statistics.
-->
<!--Name and Series number of the project.-->
<project id="gold" series="0"/>
<project id="LiH" 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"/>
<include href="LiH.structure.xml"/>
<include href="LiH.wfnoj.xml"/>
<!--Hamiltonian of the system.
-->
<hamiltonian name="h0" type="generic" target="e">

0
tests/molecules/LiH_dimer_ae_pyscf/LiH.structure.xml → tests/converter/test_LiH_pyscf_UHF/gold.structure.xml
View File

6
tests/converter/test_HDF5_LiH_qp/gold.wfnoj.xml → tests/converter/test_LiH_pyscf_UHF/gold.wfnoj.xml
View File

@ -1,15 +1,15 @@
<?xml version="1.0"?>
<qmcsystem>
<wavefunction name="psi0" target="e">
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" href="LiH.dump.orbs.h5">
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" href="LiH.h5">
<slaterdeterminant>
<determinant id="updet" size="2">
<occupation mode="ground"/>
<coefficient size="135" spindataset="0"/>
<coefficient size="19" spindataset="0"/>
</determinant>
<determinant id="downdet" size="2">
<occupation mode="ground"/>
<coefficient size="135" spindataset="0"/>
<coefficient size="19" spindataset="1"/>
</determinant>
</slaterdeterminant>
</determinantset>

0
tests/converter/test_LiH_pyscf/pyscf → tests/converter/test_LiH_pyscf_UHF/orbitals
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0
tests/converter/test_LiH_qp/quantum_package → tests/converter/test_LiH_pyscf_UHF/pyscf
View File

6208
tests/converter/test_LiH_qp/LiH.dump
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File diff suppressed because it is too large Load Diff

685
tests/converter/test_LiH_qp/LiH.qp.out
View File

@ -1,74 +1,100 @@
2018-01-03 18:17:58.728760-06:00
Date: 20/08/2020 23:23:05
===============
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
Git Commit: ezfio fix
Git Date : Mon Aug 3 13:02:51 2020 -0500
Git SHA1 : 5c821e525d10065cea402500659d839116087880
EZFIO Dir : LiH.ezfio
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 ] <<<<< ..
Task server running : tcp://127.0.1.1:41279
.. >>>>> [ IO READ: is_complex ] <<<<< ..
.. >>>>> [ RES MEM : 0.060371 GB ] [ VIRT MEM : 1.811176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000548 s ] [ CPU TIME: 0.032190 s ] <<<<< ..
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.060371 GB ] [ VIRT MEM : 1.811176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001315 s ] [ CPU TIME: 0.032895 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.060371 GB ] [ VIRT MEM : 1.811176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001772 s ] [ CPU TIME: 0.033290 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.060371 GB ] [ VIRT MEM : 1.811176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002179 s ] [ CPU TIME: 0.033634 s ] <<<<< ..
.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< ..
.. >>>>> [ RES MEM : 0.060371 GB ] [ VIRT MEM : 1.811176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002621 s ] [ CPU TIME: 0.034013 s ] <<<<< ..
* Linear dependencies cut-off 0.1000000000000000E-05
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.062195 GB ] [ VIRT MEM : 2.276073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.007689 s ] [ CPU TIME: 0.047565 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.062439 GB ] [ VIRT MEM : 2.277054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009407 s ] [ CPU TIME: 0.058838 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.063301 GB ] [ VIRT MEM : 2.278038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012795 s ] [ CPU TIME: 0.081247 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.063301 GB ] [ VIRT MEM : 2.278038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013920 s ] [ CPU TIME: 0.088434 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.063301 GB ] [ VIRT MEM : 2.278038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.015924 s ] [ CPU TIME: 0.100483 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.063545 GB ] [ VIRT MEM : 2.278038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.020842 s ] [ CPU TIME: 0.133070 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.063545 GB ] [ VIRT MEM : 2.278038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.025912 s ] [ CPU TIME: 0.167887 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.063904 GB ] [ VIRT MEM : 2.278038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.028727 s ] [ CPU TIME: 0.189039 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.063904 GB ] [ VIRT MEM : 2.278038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029559 s ] [ CPU TIME: 0.194762 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.063904 GB ] [ VIRT MEM : 2.278038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030557 s ] [ CPU TIME: 0.201938 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.063904 GB ] [ VIRT MEM : 2.278038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031519 s ] [ CPU TIME: 0.208798 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.063904 GB ] [ VIRT MEM : 2.278038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.032407 s ] [ CPU TIME: 0.215195 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
@ -80,263 +106,300 @@ 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
Minimal interatomic distance found: 1.5949 Angstrom
* mo_num 135
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.070919 GB ] [ VIRT MEM : 2.362850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.069437 s ] [ CPU TIME: 0.478375 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.070919 GB ] [ VIRT MEM : 2.362850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.069799 s ] [ CPU TIME: 0.480909 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.070919 GB ] [ VIRT MEM : 2.362850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070104 s ] [ CPU TIME: 0.483049 s ] <<<<< ..
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.070919 GB ] [ VIRT MEM : 2.362850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070406 s ] [ CPU TIME: 0.485148 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.070919 GB ] [ VIRT MEM : 2.362850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070717 s ] [ CPU TIME: 0.487276 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.070919 GB ] [ VIRT MEM : 2.362850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.071027 s ] [ CPU TIME: 0.489407 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.072018 GB ] [ VIRT MEM : 2.363831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104751 s ] [ CPU TIME: 0.734015 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.072018 GB ] [ VIRT MEM : 2.363831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.105102 s ] [ CPU TIME: 0.736501 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.073059 GB ] [ VIRT MEM : 2.363831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113051 s ] [ CPU TIME: 0.799324 s ] <<<<< ..
AO map initialized : 118587700
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.075184 GB ] [ VIRT MEM : 2.367744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114805 s ] [ CPU TIME: 0.812551 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.075184 GB ] [ VIRT MEM : 2.367794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115174 s ] [ CPU TIME: 0.815118 s ] <<<<< ..
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
Size of AO map : 339.217515945435 MB
Number of AO integrals : 27872730
cpu time : 858.504246000000 s
wall time : 114.114578962326 s ( x 7.52317761504801 )
.. >>>>> [ RES MEM : 0.376598 GB ] [ VIRT MEM : 2.926350 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.568962 s ] [ CPU TIME: 882.325404 s ] <<<<< ..
Read mo_occ
.. >>>>> [ WALL TIME: 66.215000 s ] [ CPU TIME: 514.080000 s ] <<<<< ..
Read ao_md5
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.376598 GB ] [ VIRT MEM : 2.926350 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.569745 s ] [ CPU TIME: 882.328484 s ] <<<<< ..
* 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 ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.378407 GB ] [ VIRT MEM : 2.926529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.908817 s ] [ CPU TIME: 884.666596 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.378407 GB ] [ VIRT MEM : 2.926529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.909045 s ] [ CPU TIME: 884.668180 s ] <<<<< ..
* Nuclear repulsion energy 0.9953801164520597
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.379002 GB ] [ VIRT MEM : 2.926529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 120.709609 s ] [ CPU TIME: 905.755739 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.379005 GB ] [ VIRT MEM : 2.926529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 120.717375 s ] [ CPU TIME: 905.814981 s ] <<<<< ..
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.378796 GB ] [ VIRT MEM : 2.939213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 120.721829 s ] [ CPU TIME: 905.849160 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.378796 GB ] [ VIRT MEM : 2.939213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 120.722514 s ] [ CPU TIME: 905.853781 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.378796 GB ] [ VIRT MEM : 2.939213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 120.723189 s ] [ CPU TIME: 905.858317 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.379002 GB ] [ VIRT MEM : 2.946072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 120.724310 s ] [ CPU TIME: 905.865923 s ] <<<<< ..
Energy of the guess = 4.85519587358947
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -7.8460658880 -12.7012617616 0.3285140996 0.0000000000 1
2 -7.9515630798 -0.1054971918 0.1350911589 0.0000000000 2
3 -7.9859799049 -0.0344168251 0.0174204003 0.0000000000 3
4 -7.9872662198 -0.0012863149 0.0025253046 0.0000000000 4
5 -7.9873195621 -0.0000533423 0.0007529665 0.0000000000 5
6 -7.9873235715 -0.0000040094 0.0001568436 0.0000000000 6
7 -7.9873236343 -0.0000000628 0.0001119756 0.0000000000 7
8 -7.9873236399 -0.0000000056 0.0000973319 0.5000000000 0
9 -7.9873236425 -0.0000000026 0.0000206171 0.2500000000 1
10 -7.9873236442 -0.0000000017 0.0000138162 0.1250000000 0
11 -7.9873236451 -0.0000000009 0.0000083420 0.0625000000 1
12 -7.9873236455 -0.0000000004 0.0000050338 0.0312500000 0
13 -7.9873236457 -0.0000000001 0.0000027877 0.0156250000 1
14 -7.9873236457 -0.0000000000 0.0000015641 0.0078125000 0
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.384525 GB ] [ VIRT MEM : 2.946072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.457907 s ] [ CPU TIME: 1213.448446 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
1 -2.4451973456
2 -0.3017463781
3 -0.0038717796
4 0.0280895680
5 0.0280895680
6 0.0523240568
7 0.0698420295
8 0.0940236823
9 0.0940236823
10 0.1405043727
11 0.1667059386
12 0.1667059386
13 0.1739219644
14 0.1739219644
15 0.1996840724
16 0.2737653470
17 0.2737653470
18 0.2789234840
19 0.3152969530
20 0.3986359476
21 0.3986359476
22 0.4000134181
23 0.4000134181
24 0.4013797176
25 0.4052551989
26 0.4052551989
27 0.4699114563
28 0.5094603381
29 0.5094603381
30 0.5111655478
31 0.5111655478
32 0.6070336676
33 0.7265140327
34 0.7464606799
35 0.7464606799
36 0.7681321969
37 0.7681321969
38 0.7761628889
39 0.7761628889
40 0.7835567851
41 0.7835567851
42 0.7849229604
43 0.7849229604
44 0.8509965647
45 0.9869519684
46 0.9869519684
47 1.0556175084
48 1.0601286111
49 1.0601286111
50 1.0680652451
51 1.0680652451
52 1.1120505286
53 1.1831346432
54 1.1831346432
55 1.2295959608
56 1.2536139291
57 1.2536139291
58 1.2553107054
59 1.2553107054
60 1.4888815229
61 1.4954834702
62 1.9234562386
63 1.9234562386
64 1.9395481708
65 1.9395481708
66 2.0429486263
67 2.0429486263
68 2.0509536612
69 2.0509536612
70 2.1115723624
71 2.1115723624
72 2.1712781049
73 2.1912051448
74 2.1912051448
75 2.2558028260
76 2.3035301299
77 2.3035301299
78 2.3137415229
79 2.3137415229
80 2.3314436130
81 2.3314436131
82 2.5234210205
83 2.5822278958
84 2.5822278958
85 2.7760132027
86 2.7760132027
87 2.7901862916
88 2.8232788630
89 2.8232788630
90 2.9943021566
91 2.9943021566
92 3.0766967710
93 3.2092356281
94 3.8230680326
95 3.8933253217
96 3.8933253217
97 4.2968872538
98 4.2968872538
99 4.6201896672
100 4.6201896672
101 4.6544713080
102 5.3057157249
103 5.3057157249
104 5.8323915787
105 5.8323915787
106 5.9792330964
107 6.3894391677
108 6.3894391677
109 6.5809970416
110 10.2950709607
111 12.7828117874
112 12.7828117874
113 12.8131120808
114 12.8221361462
115 12.8221361462
116 12.8301076455
117 12.8301076455
118 12.8526255346
119 12.8526255346
120 12.8661703420
121 12.8661703420
122 13.0590352867
123 13.0590352867
124 13.1843436619
125 13.2661731572
126 13.2661731572
127 13.6024769992
128 14.0509495737
129 14.0509495737
130 14.4534765525
131 14.4534765525
132 14.5699103336
133 17.2200992333
134 17.2200992333
135 17.5100165649
======== ================
.. >>>>> [ 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
.. >>>>> [ RES MEM : 0.384708 GB ] [ VIRT MEM : 2.946072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.476773 s ] [ CPU TIME: 1213.582388 s ] <<<<< ..
* SCF energy -7.987323645702509
.. >>>>> [ RES MEM : 0.384708 GB ] [ VIRT MEM : 2.946072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.820694 s ] [ CPU TIME: 1215.731370 s ] <<<<< ..
hf 1e,2e,total energy
-12.4715200768248
3.48881631467028
-7.98732364570250
Wall time: 0:02:44

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2
tests/converter/test_LiH_qp/gold.structure.xml
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@ -13,7 +13,7 @@
</group>
<attrib name="position" datatype="posArray">
0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
0.0000000000e+00 0.0000000000e+00 3.0139239693e+00
0.0000000000e+00 0.0000000000e+00 3.0139239778e+00
</attrib>
<attrib name="ionid" datatype="stringArray">
Li H

11958
tests/converter/test_LiH_qp/gold.wfnoj.xml
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0
tests/converter/test_LiH_qp/orbitals Normal file
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16
tests/converter/test_LiH_qp/script.sh
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@ -1,20 +1,16 @@
#!/bin/bash
#On cooley, one needs to source quantum_package
# TEST FOR QP2
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'
#Create the input file for Quantum Package 2 (QP2) using a modified Basis Set for CC-pv5z not including the H orbitals for Li atom
qp_create_ezfio -b 'cc-pv5z' LiH.xyz
###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
###Run Hartree Fock
mpirun -n 1 qp_run scf LiH.ezfio &> LiH.qp.out
qp_run save_for_qmcpack LiH.ezfio &> LiH.dump
convert4qmc -QP C2-Dump-1e-3.out -nojastrow
convert4qmc -orbitals QP2QMCACK.h5 -nojastrow

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tests/molecules/C2_pp/QuantumPackage/C2-Dump-1e-3.out
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34
tests/molecules/C2_pp/QuantumPackage/script.sh
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@ -1,29 +1,25 @@
#!/bin/bash
#On cooley, one needs to source quantum_package
source /soft/applications/quantum_package/quantum_package.rc
#One needs to source quantum_package
source ${PATH_TO_QP2}/qp2/quantum_package.rc
#Create the input file for Quantum Package(QP) using the BFD ECP and the corresponding Basis Set for CC-pvTz
qp_create_ezfio_from_xyz C2.xyz -b vtz-bfd -p bfd
#Create the input file for Quantum Package 2 (QP2) using the BFD ECP and the corresponding Basis Set for CC-pvTz
qp_create_ezfio C2.xyz -b cc-pvtz_ecp_bfd -p bfd
#Forcing Quantum Package to create every variable in the Input. (Avoid using VIM to edit input)
qp_edit -c C2.ezfio
# Save the AO orbitals (save time for restart)
sed -i s/"None"/"Write"/ C2.ezfio/integrals_bielec/disk_access_ao_integrals
sed -i s/"None"/"Write"/ C2.ezfio/ao_one_e_ints/io_ao_one_e_integrals
# Save the MO orbitals (save time for restart)
sed -i s/"None"/"Write"/ C2.ezfio/integrals_bielec/disk_access_mo_integrals
sed -i s/"None"/"Write"/ C2.ezfio/mo_two_e_ints/io_mo_two_e_integrals
# Set the max determinants to 6M instead of 1M
echo " 1000000" > C2.ezfio/determinants/n_det_max
echo " 6000000" > C2.ezfio/determinants/n_det_max
###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 C2.ezfio &> C2.HF.out &
sleep 10
mpirun -n 9 qp_run -slave qp_ao_ints C2.ezfio &> C2.HF-slave.out
wait
###Run Hartree Fock
mpirun -n 1 qp_run scf C2.ezfio &> C2.HF.out
#run the 4 index transformation (MO transformation) Serial run
qp_run four_idx_transform C2.ezfio
@ -31,17 +27,17 @@ qp_run four_idx_transform C2.ezfio
###Run CIPSI 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 fci_zmq C2.ezfio &> C2.FCI.out &
mpirun -n 1 qp_run fci C2.ezfio &> C2.FCI.out &
sleep 10
mpirun -n 9 qp_run -slave selection_davidson_slave C2.ezfio &> C2.FCI-slave.out
mpirun -n 9 qp_run -s fci C2.ezfio &> C2.FCI-slave.out
wait
#Truncate the determinants to keep only weights of 10^-3 and higher.
echo "1e-3" > C2.ezfio/qmc/ci_threshold
echo "1e-3" > C2.ezfio/qmcpack/ci_threshold
mpirun -n 1 qp_run truncate_wf_spin C2.ezfio &> C2.Trunc-1e-3.out
qp_run save_for_qmcpack C2.ezfio &> C2-Dump-1e-3.out
convert4qmc -QP C2-Dump-1e-3.out -add3BodyJ
qp_run save_for_qmcpack C2.ezfio > C2-Dump-1e-3.out
mv QP2QMCPACK.h5 C2.h5
convert4qmc -orbitals C2.h5 -multidets C2.h5 -add3BodyJ -prefix C2

BIN
tests/molecules/CHN_ae/pyscf/CHN.h5
View File

Binary file not shown.

266
tests/molecules/CHN_ae/pyscf/CHN.out
View File

@ -1,4 +1,4 @@
#INFO: **** input file is /home/abenali/Work/Applications/Anatol/QM9_AMONS_NI_LE_5/ALL_Runs/frag_00005/B3LYP/frag00005.py ****
#INFO: **** input file is /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/molecules/CHN_ae/pyscf/CHN.py ****
#! /usr/bin/env python3
from pyscf import gto
@ -22,13 +22,11 @@ mol.build()
mf = dft.RKS(mol).density_fit()
mf.xc ='B3LYP'
mf.chkfile ='frag_00005.chk'
mf.chkfile ='CHN.chk'
e_scf=mf.kernel()
#dm = mf.from_chk('C5H12-dft.chk')
#e_scf=mf.kernel(dm)
title="frag_00005"
title="CHN"
kpts=[]
from PyscfToQmcpack import savetoqmcpack
savetoqmcpack(mol,mf,title=title,kpts=kpts)
@ -36,16 +34,16 @@ savetoqmcpack(mol,mf,title=title,kpts=kpts)
#INFO: ******************** input file end ********************
System: ('Linux', 'abenali', '4.15.0-39-generic', '#42-Ubuntu SMP Tue Oct 23 15:48:01 UTC 2018', 'x86_64', 'x86_64') Threads 8
Python 2.7.15rc1 (default, Nov 12 2018, 14:31:15)
[GCC 7.3.0]
numpy 1.14.0 scipy 1.0.0
Date: Mon Nov 26 04:03:42 2018
PySCF version 1.6a
System: uname_result(system='Linux', node='abenali', release='4.15.0-112-generic', version='#113-Ubuntu SMP Thu Jul 9 23:41:39 UTC 2020', machine='x86_64', processor='x86_64') Threads 8
Python 3.6.9 (default, Jul 17 2020, 12:50:27)
[GCC 8.4.0]
numpy 1.15.4 scipy 1.1.0
Date: Mon Aug 24 10:09:28 2020
PySCF version 1.6.4
PySCF path /home/abenali/Work/src/pyscf/pyscf
GIT ORIG_HEAD 7666303c9de36afb63ffe98cb0ed18d534b27cbc
GIT HEAD ref: refs/heads/dev
GIT dev branch 2a6e84075bfe26ccd0bc363d0095d10c8db7b65f
GIT ORIG_HEAD a75bcf7966f0e9c0a30c188cc2a7f0bdf268b5e8
GIT HEAD ref: refs/heads/master
GIT master branch a75bcf7966f0e9c0a30c188cc2a7f0bdf268b5e8
[CONFIG] conf_file None
[INPUT] verbose = 5
@ -61,34 +59,6 @@ GIT dev branch 2a6e84075bfe26ccd0bc363d0095d10c8db7b65f
[INPUT] 3 H 2.038002985635 -0.076100107753 -0.064399881520 AA 3.851267483896 -0.143808361704 -0.121698138528 Bohr
[INPUT] ---------------- BASIS SET ----------------
[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ...
[INPUT] H
[INPUT] 0 0 [3 /1 ] 33.87 0.006068
5.095 0.045308
1.159 0.202822
[INPUT] 0 0 [1 /1 ] 0.3258 1
[INPUT] 0 0 [1 /1 ] 0.1027 1
[INPUT] 1 0 [1 /1 ] 1.407 1
[INPUT] 1 0 [1 /1 ] 0.388 1
[INPUT] 2 0 [1 /1 ] 1.057 1
[INPUT] C
[INPUT] 0 0 [8 /2 ] 8236 0.000531 -0.000113
1235 0.004108 -0.000878
280.8 0.021087 -0.00454
79.27 0.081853 -0.018133
25.59 0.234817 -0.05576
8.997 0.434401 -0.126895
3.319 0.346129 -0.170352
0.3643 -0.008983 0.598684
[INPUT] 0 0 [1 /1 ] 0.9059 1
[INPUT] 0 0 [1 /1 ] 0.1285 1
[INPUT] 1 0 [3 /1 ] 18.71 0.014031
4.133 0.086866
1.2 0.290216
[INPUT] 1 0 [1 /1 ] 0.3827 1
[INPUT] 1 0 [1 /1 ] 0.1209 1
[INPUT] 2 0 [1 /1 ] 1.097 1
[INPUT] 2 0 [1 /1 ] 0.318 1
[INPUT] 3 0 [1 /1 ] 0.761 1
[INPUT] N
[INPUT] 0 0 [8 /2 ] 11420 0.000523 -0.000115
1712 0.004045 -0.000895
@ -108,6 +78,34 @@ GIT dev branch 2a6e84075bfe26ccd0bc363d0095d10c8db7b65f
[INPUT] 2 0 [1 /1 ] 1.654 1
[INPUT] 2 0 [1 /1 ] 0.469 1
[INPUT] 3 0 [1 /1 ] 1.093 1
[INPUT] C
[INPUT] 0 0 [8 /2 ] 8236 0.000531 -0.000113
1235 0.004108 -0.000878
280.8 0.021087 -0.00454
79.27 0.081853 -0.018133
25.59 0.234817 -0.05576
8.997 0.434401 -0.126895
3.319 0.346129 -0.170352
0.3643 -0.008983 0.598684
[INPUT] 0 0 [1 /1 ] 0.9059 1
[INPUT] 0 0 [1 /1 ] 0.1285 1
[INPUT] 1 0 [3 /1 ] 18.71 0.014031
4.133 0.086866
1.2 0.290216
[INPUT] 1 0 [1 /1 ] 0.3827 1
[INPUT] 1 0 [1 /1 ] 0.1209 1
[INPUT] 2 0 [1 /1 ] 1.097 1
[INPUT] 2 0 [1 /1 ] 0.318 1
[INPUT] 3 0 [1 /1 ] 0.761 1
[INPUT] H
[INPUT] 0 0 [3 /1 ] 33.87 0.006068
5.095 0.045308
1.159 0.202822
[INPUT] 0 0 [1 /1 ] 0.3258 1
[INPUT] 0 0 [1 /1 ] 0.1027 1
[INPUT] 1 0 [1 /1 ] 1.407 1
[INPUT] 1 0 [1 /1 ] 0.388 1
[INPUT] 2 0 [1 /1 ] 1.057 1
nuclear repulsion = 24.0336217876244
number of shells = 24
@ -115,35 +113,35 @@ number of NR pGTOs = 100
number of NR cGTOs = 74
basis = cc-pvtz
ecp = {}
CPU time: 0.51
CPU time: 0.34
******** <class 'pyscf.df.df_jk.DFHF'> ********
******** <class 'pyscf.df.df_jk.density_fit.<locals>.DFHF'> ********
method = DFHF-RKS-RHF
initial guess = minao
damping factor = 0
level shift 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
diis_start_cycle = 1
diis_space = 8
SCF conv_tol = 1e-09
SCF conv_tol_grad = None
SCF max_cycles = 50
direct_scf = False
chkfile to save SCF result = frag_00005.chk
max_memory 4000 MB (current use 62 MB)
chkfile to save SCF result = CHN.chk
max_memory 4000 MB (current use 76 MB)
XC functionals = B3LYP
small_rho_cutoff = 1e-07
radial grids:
Treutler-Ahlrichs (JCP 102, 346 (M4)) radial grids
becke partition: Becke, JCP, 88, 2547 (1988)
pruning grids: <function nwchem_prune at 0x14cea412c578>
pruning grids: <function nwchem_prune at 0x154106a33e18>
grids dens level: 3
symmetrized grids: False
atomic radii adjust function: <function treutler_atomic_radii_adjust at 0x14cea412c488>
atomic radii adjust function: <function treutler_atomic_radii_adjust at 0x154106a33d90>
Set gradient conv threshold to 3.16228e-05
cond(S) = 4498.290336324065
cond(S) = 4498.2903363242585
atom C rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50
50 50 50 50 50 86 86 86 86 86 86 86 86 86 86 266 266 266
266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 302
@ -159,27 +157,27 @@ atom H rad-grids = 50, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50
266 266 266 266 266 266 266 266 266 266 266 266 266 266]
tot grids = 37972
Drop grids 4185
CPU time for setting up grids 0.88 sec, wall time 0.11 sec
nelec by numeric integration = 13.998750653981666
CPU time for vxc 1.58 sec, wall time 0.20 sec
CPU time for setting up grids 0.33 sec, wall time 0.12 sec
nelec by numeric integration = 13.998750653981672
CPU time for vxc 0.69 sec, wall time 0.21 sec
******** <class 'pyscf.df.df.DF'> ********
auxbasis = None
max_memory = 4000
_cderi_to_save = /home/abenali/Work/Applications/Anatol/QM9_AMONS_NI_LE_5/ALL_Runs/frag_00005/B3LYP/tmpBNIQfI
Default auxbasis cc-pvtz-jkfit is used for H cc-pvtz
Default auxbasis cc-pvtz-jkfit is used for C cc-pvtz
_cderi_to_save = /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/molecules/CHN_ae/pyscf/tmptco7xkih
Default auxbasis cc-pvtz-jkfit is used for N cc-pvtz
Default auxbasis cc-pvtz-jkfit is used for C cc-pvtz
Default auxbasis cc-pvtz-jkfit is used for H cc-pvtz
num shells = 60, num cGTOs = 188
size of aux basis 188
CPU time for 2c2e 0.00 sec, wall time 0.00 sec
CPU time for 3c2e 0.03 sec, wall time 0.00 sec
CPU time for Cholesky 2c2e 0.07 sec, wall time 0.01 sec
CPU time for cholesky_eri 0.18 sec, wall time 0.02 sec
CPU time for vj and vk 0.74 sec, wall time 0.09 sec
E1 = -172.06205058908034 Ecoul = 66.92968387831496 Exc = -12.418009180206269
init E= -93.5167541033473
CPU time for initialize scf 3.30 sec, wall time 0.42 sec
HOMO = -0.415040229563477 LUMO = -0.0600361939875198
CPU time for 2c2e 0.02 sec, wall time 0.01 sec
CPU time for 3c2e 0.05 sec, wall time 0.01 sec
CPU time for Cholesky 2c2e 0.00 sec, wall time 0.00 sec
CPU time for cholesky_eri 0.32 sec, wall time 0.10 sec
CPU time for vj and vk 0.55 sec, wall time 0.16 sec
E1 = -172.06205058908046 Ecoul = 66.92968387831498 Exc = -12.418009180206283
init E= -93.5167541033474
CPU time for initialize scf 1.81 sec, wall time 0.62 sec
HOMO = -0.415040229563469 LUMO = -0.0600361939875179
mo_energy =
[-14.41134967 -10.43728954 -1.08176293 -0.63152995 -0.4356593
-0.41504023 -0.41504023 -0.06003619 -0.06003619 0.04105251
@ -196,13 +194,13 @@ init E= -93.5167541033473
4.51308837 4.51308837 4.60433046 4.60433166 4.63319134
5.00436538 5.21660953 5.21660953 5.60862733 6.1616108
6.1616108 6.32290774 8.12412482 14.52297178]
nelec by numeric integration = 14.000000012194187
CPU time for vxc 1.51 sec, wall time 0.19 sec
CPU time for vj and vk 0.16 sec, wall time 0.02 sec
E1 = -174.1950322820547 Ecoul = 69.4648008969596 Exc = -12.68765591952379
cycle= 1 E= -93.3842655169945 delta_E= 0.132 |g|= 0.318 |ddm|= 1.48
CPU time for cycle= 1 1.86 sec, wall time 0.23 sec
HOMO = -0.303350706418472 LUMO = 0.0334925168709631
nelec by numeric integration = 14.000000012194198
CPU time for vxc 0.75 sec, wall time 0.20 sec
CPU time for vj and vk 0.19 sec, wall time 0.06 sec
E1 = -174.19503228205497 Ecoul = 69.46480089695976 Exc = -12.6876559195238
cycle= 1 E= -93.3842655169946 delta_E= 0.132 |g|= 0.318 |ddm|= 1.48
CPU time for cycle= 1 0.99 sec, wall time 0.26 sec
HOMO = -0.303350706418459 LUMO = 0.0334925168709722
mo_energy =
[-14.16934224 -10.13221786 -0.83630013 -0.61102466 -0.3062961
-0.3062961 -0.30335071 0.03349252 0.0489912 0.0489912
@ -219,13 +217,13 @@ cycle= 1 E= -93.3842655169945 delta_E= 0.132 |g|= 0.318 |ddm|= 1.48
4.62291317 4.62291317 4.72364034 4.74107416 4.74107571
5.1145161 5.33882455 5.33882455 5.77300406 6.29165719
6.29165719 6.49217969 8.21684011 14.70135388]
nelec by numeric integration = 14.000000011798999
CPU time for vxc 1.72 sec, wall time 0.21 sec
CPU time for vj and vk 0.15 sec, wall time 0.02 sec
E1 = -171.82990299667878 Ecoul = 66.84163802931457 Exc = -12.403397268253247
cycle= 2 E= -93.3580404479931 delta_E= 0.0262 |g|= 0.473 |ddm|= 0.538
CPU time for cycle= 2 2.18 sec, wall time 0.27 sec
HOMO = -0.359625394031787 LUMO = 0.0134922217131153
nelec by numeric integration = 14.000000011799003
CPU time for vxc 0.68 sec, wall time 0.19 sec
CPU time for vj and vk 0.22 sec, wall time 0.07 sec
E1 = -171.82990299667873 Ecoul = 66.8416380293144 Exc = -12.403397268253212
cycle= 2 E= -93.3580404479932 delta_E= 0.0262 |g|= 0.473 |ddm|= 0.538
CPU time for cycle= 2 0.92 sec, wall time 0.27 sec
HOMO = -0.359625394031781 LUMO = 0.0134922217131192
mo_energy =
[-1.43605056e+01 -1.01649811e+01 -9.15788434e-01 -5.97146315e-01
-3.88950608e-01 -3.59625394e-01 -3.59625394e-01 1.34922217e-02
@ -246,13 +244,13 @@ cycle= 2 E= -93.3580404479931 delta_E= 0.0262 |g|= 0.473 |ddm|= 0.538
4.69648256e+00 5.06667969e+00 5.28422683e+00 5.28422683e+00
5.71199766e+00 6.23885525e+00 6.23885525e+00 6.43617562e+00
8.19214805e+00 1.46230838e+01]
nelec by numeric integration = 14.000000016506116
CPU time for vxc 1.50 sec, wall time 0.19 sec
CPU time for vj and vk 0.15 sec, wall time 0.02 sec
E1 = -173.11395045476723 Ecoul = 68.24006639679317 Exc = -12.562298956918669
cycle= 3 E= -93.4025612272684 delta_E= -0.0445 |g|= 0.185 |ddm|= 0.352
CPU time for cycle= 3 1.72 sec, wall time 0.22 sec
HOMO = -0.370597003595538 LUMO = 0.0047779397678662
nelec by numeric integration = 14.000000016506107
CPU time for vxc 0.58 sec, wall time 0.18 sec
CPU time for vj and vk 0.18 sec, wall time 0.06 sec
E1 = -173.1139504547669 Ecoul = 68.24006639679297 Exc = -12.562298956918646
cycle= 3 E= -93.4025612272682 delta_E= -0.0445 |g|= 0.185 |ddm|= 0.352
CPU time for cycle= 3 0.79 sec, wall time 0.25 sec
HOMO = -0.370597003595541 LUMO = 0.00477793976786464
mo_energy =
[-1.43454476e+01 -1.02324536e+01 -9.30759244e-01 -6.14286777e-01
-3.87020212e-01 -3.70597004e-01 -3.70597004e-01 4.77793977e-03
@ -273,13 +271,13 @@ cycle= 3 E= -93.4025612272684 delta_E= -0.0445 |g|= 0.185 |ddm|= 0.352
4.68555544e+00 5.06439147e+00 5.27924582e+00 5.27924582e+00
5.69734662e+00 6.22935754e+00 6.22935754e+00 6.41920649e+00
8.17595915e+00 1.46084226e+01]
nelec by numeric integration = 14.000000016026842
CPU time for vxc 1.50 sec, wall time 0.19 sec
CPU time for vj and vk 0.15 sec, wall time 0.02 sec
E1 = -173.15500460886463 Ecoul = 68.27295530864595 Exc = -12.561185135833298
cycle= 4 E= -93.4096126484276 delta_E= -0.00705 |g|= 0.0164 |ddm|= 0.0797
CPU time for cycle= 4 1.72 sec, wall time 0.22 sec
HOMO = -0.368281682199707 LUMO = 0.00715795868303211
nelec by numeric integration = 14.000000016026851
CPU time for vxc 0.66 sec, wall time 0.19 sec
CPU time for vj and vk 0.05 sec, wall time 0.01 sec
E1 = -173.15500460886486 Ecoul = 68.272955308646 Exc = -12.561185135833293
cycle= 4 E= -93.4096126484278 delta_E= -0.00705 |g|= 0.0164 |ddm|= 0.0797
CPU time for cycle= 4 0.74 sec, wall time 0.21 sec
HOMO = -0.368281682199707 LUMO = 0.00715795868303315
mo_energy =
[-1.43396556e+01 -1.02272030e+01 -9.27439456e-01 -6.10017239e-01
-3.86870776e-01 -3.68281682e-01 -3.68281682e-01 7.15795868e-03
@ -300,13 +298,13 @@ cycle= 4 E= -93.4096126484276 delta_E= -0.00705 |g|= 0.0164 |ddm|= 0.0797
4.68905485e+00 5.06607449e+00 5.28119537e+00 5.28119537e+00
5.70086493e+00 6.23222152e+00 6.23222152e+00 6.42314034e+00
8.17945225e+00 1.46124094e+01]
nelec by numeric integration = 14.000000015942941
CPU time for vxc 1.48 sec, wall time 0.19 sec
CPU time for vj and vk 0.18 sec, wall time 0.02 sec
E1 = -173.13032998524343 Ecoul = 68.24515056144372 Exc = -12.558119301588041
nelec by numeric integration = 14.000000015942936
CPU time for vxc 0.64 sec, wall time 0.16 sec
CPU time for vj and vk 0.21 sec, wall time 0.06 sec
E1 = -173.13032998524335 Ecoul = 68.24515056144364 Exc = -12.55811930158803
cycle= 5 E= -93.4096769377634 delta_E= -6.43e-05 |g|= 0.00142 |ddm|= 0.00892
CPU time for cycle= 5 1.74 sec, wall time 0.22 sec
HOMO = -0.368490850603924 LUMO = 0.00694855675130921
CPU time for cycle= 5 0.88 sec, wall time 0.23 sec
HOMO = -0.368490850603925 LUMO = 0.00694855675131018
mo_energy =
[-1.43407576e+01 -1.02273186e+01 -9.27702547e-01 -6.10560035e-01
-3.87011869e-01 -3.68490851e-01 -3.68490851e-01 6.94855675e-03
@ -327,13 +325,13 @@ cycle= 5 E= -93.4096769377634 delta_E= -6.43e-05 |g|= 0.00142 |ddm|= 0.00892
4.68855795e+00 5.06581253e+00 5.28093459e+00 5.28093459e+00
5.70047017e+00 6.23188803e+00 6.23188803e+00 6.42272683e+00
8.17905672e+00 1.46119528e+01]
nelec by numeric integration = 14.00000001598467
CPU time for vxc 1.45 sec, wall time 0.24 sec
CPU time for vj and vk 0.28 sec, wall time 0.04 sec
E1 = -173.13342117616892 Ecoul = 68.24874398446208 Exc = -12.55862189958619
cycle= 6 E= -93.4096773036686 delta_E= -3.66e-07 |g|= 9.83e-05 |ddm|= 0.000922
CPU time for cycle= 6 1.81 sec, wall time 0.29 sec
HOMO = -0.368483312574009 LUMO = 0.00695930965862389
nelec by numeric integration = 14.000000015984664
CPU time for vxc 0.74 sec, wall time 0.19 sec
CPU time for vj and vk 0.15 sec, wall time 0.04 sec
E1 = -173.13342117616872 Ecoul = 68.2487439844621 Exc = -12.558621899586166
cycle= 6 E= -93.4096773036684 delta_E= -3.66e-07 |g|= 9.83e-05 |ddm|= 0.000922
CPU time for cycle= 6 0.93 sec, wall time 0.24 sec
HOMO = -0.368483312574014 LUMO = 0.00695930965862287
mo_energy =
[-1.43407494e+01 -1.02272301e+01 -9.27695333e-01 -6.10537167e-01
-3.86987882e-01 -3.68483313e-01 -3.68483313e-01 6.95930966e-03
@ -354,13 +352,13 @@ cycle= 6 E= -93.4096773036686 delta_E= -3.66e-07 |g|= 9.83e-05 |ddm|= 0.00092
4.68858497e+00 5.06583854e+00 5.28095662e+00 5.28095662e+00
5.70049202e+00 6.23190179e+00 6.23190179e+00 6.42275320e+00
8.17908193e+00 1.46119766e+01]
nelec by numeric integration = 14.000000015986371
CPU time for vxc 1.54 sec, wall time 0.21 sec
CPU time for vj and vk 0.25 sec, wall time 0.03 sec
E1 = -173.133220270259 Ecoul = 68.2485094012452 Exc = -12.558588224040896
cycle= 7 E= -93.4096773054303 delta_E= -1.76e-09 |g|= 2.4e-05 |ddm|= 7.36e-05
CPU time for cycle= 7 1.89 sec, wall time 0.25 sec
HOMO = -0.36848642006067 LUMO = 0.00695567277151708
nelec by numeric integration = 14.000000015986368
CPU time for vxc 0.78 sec, wall time 0.20 sec
CPU time for vj and vk 0.27 sec, wall time 0.07 sec
E1 = -173.13322027025905 Ecoul = 68.24850940124514 Exc = -12.558588224040854
cycle= 7 E= -93.4096773054304 delta_E= -1.76e-09 |g|= 2.4e-05 |ddm|= 7.36e-05
CPU time for cycle= 7 1.07 sec, wall time 0.28 sec
HOMO = -0.368486420060668 LUMO = 0.00695567277152272
mo_energy =
[-1.43407628e+01 -1.02272368e+01 -9.27698007e-01 -6.10540382e-01
-3.86994205e-01 -3.68486420e-01 -3.68486420e-01 6.95567277e-03
@ -381,13 +379,13 @@ cycle= 7 E= -93.4096773054303 delta_E= -1.76e-09 |g|= 2.4e-05 |ddm|= 7.36e-05
4.68858034e+00 5.06583357e+00 5.28095160e+00 5.28095160e+00
5.70048812e+00 6.23189822e+00 6.23189822e+00 6.42274920e+00
8.17907744e+00 1.46119705e+01]
nelec by numeric integration = 14.000000015986517
CPU time for vxc 1.58 sec, wall time 0.20 sec
CPU time for vj and vk 0.18 sec, wall time 0.02 sec
E1 = -173.13327792561992 Ecoul = 68.24857539535802 Exc = -12.558596562906835
nelec by numeric integration = 14.000000015986508
CPU time for vxc 0.71 sec, wall time 0.19 sec
CPU time for vj and vk 0.05 sec, wall time 0.01 sec
E1 = -173.1332779256199 Ecoul = 68.24857539535799 Exc = -12.558596562906825
cycle= 8 E= -93.4096773055444 delta_E= -1.14e-10 |g|= 2.26e-06 |ddm|= 2.15e-05
CPU time for cycle= 8 1.87 sec, wall time 0.23 sec
HOMO = -0.368485484221655 LUMO = 0.00695644980693009
CPU time for cycle= 8 0.79 sec, wall time 0.21 sec
HOMO = -0.368485484221658 LUMO = 0.00695644980692752
mo_energy =
[-1.43407608e+01 -1.02272348e+01 -9.27696996e-01 -6.10539598e-01
-3.86993513e-01 -3.68485484e-01 -3.68485484e-01 6.95644981e-03
@ -408,14 +406,14 @@ cycle= 8 E= -93.4096773055444 delta_E= -1.14e-10 |g|= 2.26e-06 |ddm|= 2.15e-0
4.68858109e+00 5.06583421e+00 5.28095236e+00 5.28095236e+00
5.70048907e+00 6.23189900e+00 6.23189900e+00 6.42275017e+00
8.17907830e+00 1.46119718e+01]
nelec by numeric integration = 14.00000001598645
CPU time for vxc 1.58 sec, wall time 0.20 sec
CPU time for vj and vk 0.15 sec, wall time 0.02 sec
E1 = -173.1332663055359 Ecoul = 68.2485623435625 Exc = -12.558595131195744
Extra cycle E= -93.4096773055448 delta_E= -3.98e-13 |g|= 1.82e-06 |ddm|= 2.68e-06
CPU time for scf_cycle 19.89 sec, wall time 2.58 sec
CPU time for SCF 19.89 sec, wall time 2.58 sec
converged SCF energy = -93.4096773055448
Using Python 2.x
nelec by numeric integration = 14.000000015986446
CPU time for vxc 0.71 sec, wall time 0.19 sec
CPU time for vj and vk 0.13 sec, wall time 0.04 sec
E1 = -173.1332663055357 Ecoul = 68.24856234356248 Exc = -12.558595131195736
Extra cycle E= -93.4096773055446 delta_E= -1.99e-13 |g|= 1.82e-06 |ddm|= 2.68e-06
CPU time for scf_cycle 9.79 sec, wall time 2.80 sec
CPU time for SCF 9.79 sec, wall time 2.80 sec
converged SCF energy = -93.4096773055446
Using Python 3.x
Wavefunction successfully saved to QMCPACK HDF5 Format
Use: "convert4qmc -pyscf frag_00005.h5" to generate QMCPACK input files
Use: "convert4qmc -pyscf CHN.h5" to generate QMCPACK input files

8
tests/molecules/CMakeLists.txt
View File

@ -6,10 +6,10 @@
SUBDIRS("Li2_STO_ae")
SUBDIRS("C2_pp")
SUBDIRS("LiH_dimer_ae_gms")
SUBDIRS("LiH_dimer_ae_pyscf")
SUBDIRS("LiH_dimer_ae_qp")
SUBDIRS("LiH_dimer_pp")
SUBDIRS("LiH_ae_gms")
SUBDIRS("LiH_ae_pyscf")
SUBDIRS("LiH_ae_qp")
SUBDIRS("LiH_pp")
SUBDIRS("H2_ae")
SUBDIRS("H4_ae")
SUBDIRS("H4_msd_ae")

BIN
tests/molecules/FeCO6_b3lyp_gms/FeCO6.orbs.h5
View File

Binary file not shown.

BIN
tests/molecules/FeCO6_b3lyp_pyscf/FeCO6.h5
View File

Binary file not shown.

BIN
tests/molecules/FeCO6_b3lyp_pyscf/pyscf/FeCO6-spherical.chk
View File

Binary file not shown.

626
tests/molecules/FeCO6_b3lyp_pyscf/pyscf/FeCO6.out
View File

@ -1,4 +1,4 @@
#INFO: **** input file is /gpfs/mira-fs1/projects/catalyst/abenali/test/Spherical/FeCO6.py ****
#INFO: **** input file is /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/molecules/FeCO6_b3lyp_pyscf/pyscf/FeCO6.py ****
#! /usr/bin/env python3
'''
@ -62,15 +62,16 @@ savetoqmcpack(cell,mf,title=title,kpts=kpts)
#INFO: ******************** input file end ********************
System: ('Linux', 'cooleylogin2', '3.10.0-862.6.3.el7.x86_64', '#1 SMP Fri Jun 15 17:57:37 EDT 2018', 'x86_64', 'x86_64') Threads 12
Python 2.7.11 |Anaconda custom (64-bit)| (default, Dec 6 2015, 18:08:32)
[GCC 4.4.7 20120313 (Red Hat 4.4.7-1)]
numpy 1.11.0 scipy 0.17.0
Date: Tue Jul 3 18:34:49 2018
PySCF version 1.5
PySCF path /soft/applications/pyscf/pyscf
System: uname_result(system='Linux', node='abenali', release='4.15.0-112-generic', version='#113-Ubuntu SMP Thu Jul 9 23:41:39 UTC 2020', machine='x86_64', processor='x86_64') Threads 8
Python 3.6.9 (default, Jul 17 2020, 12:50:27)
[GCC 8.4.0]
numpy 1.15.4 scipy 1.1.0
Date: Mon Aug 24 10:54:40 2020
PySCF version 1.6.4
PySCF path /home/abenali/Work/src/pyscf/pyscf
GIT ORIG_HEAD a75bcf7966f0e9c0a30c188cc2a7f0bdf268b5e8
GIT HEAD ref: refs/heads/master
GIT master branch f2dbb26d09ae5148fbf5975669a994500ac7a4c9
GIT master branch a75bcf7966f0e9c0a30c188cc2a7f0bdf268b5e8
[CONFIG] conf_file None
[INPUT] verbose = 5
@ -122,6 +123,32 @@ GIT master branch f2dbb26d09ae5148fbf5975669a994500ac7a4c9
[INPUT] 2 0 [1 /1 ] 0.329486 1
[INPUT] 2 0 [1 /1 ] 1.141611 1
[INPUT] 3 0 [1 /1 ] 0.773485 1
[INPUT] O
[INPUT] 0 0 [9 /1 ] 54.775216 -7.6e-05
25.616801 0.000407
11.980245 0.012024
5.602818 -0.128627
2.620277 0.019567
1.225429 0.295926
0.573098 0.453752
0.268022 0.304848
0.125346 0.055741
[INPUT] 0 0 [1 /1 ] 1.686633 1
[INPUT] 0 0 [1 /1 ] 0.237997 1
[INPUT] 1 0 [9 /1 ] 21.217318 0.004679
10.620108 0.039899
5.315785 0.082308
2.660761 0.161134
1.331816 0.242835
0.666627 0.281879
0.333673 0.255999
0.167017 0.150175
0.083598 0.044958
[INPUT] 1 0 [1 /1 ] 0.184696 1
[INPUT] 1 0 [1 /1 ] 0.600621 1
[INPUT] 2 0 [1 /1 ] 0.66934 1
[INPUT] 2 0 [1 /1 ] 2.404278 1
[INPUT] 3 0 [1 /1 ] 1.423104 1
[INPUT] Fe
[INPUT] 0 0 [8 /4 ] 25.882657 -0.010318 0.000341 -0.030967 0.429968
14.037755 0.230364 -0.047646 -0.034192 -1.786544
@ -150,32 +177,6 @@ GIT master branch f2dbb26d09ae5148fbf5975669a994500ac7a4c9
[INPUT] 3 0 [1 /1 ] 1.340407 1
[INPUT] 3 0 [1 /1 ] 4.50241 1
[INPUT] 4 0 [1 /1 ] 3.599562 1
[INPUT] O
[INPUT] 0 0 [9 /1 ] 54.775216 -7.6e-05
25.616801 0.000407
11.980245 0.012024
5.602818 -0.128627
2.620277 0.019567
1.225429 0.295926
0.573098 0.453752
0.268022 0.304848
0.125346 0.055741
[INPUT] 0 0 [1 /1 ] 1.686633 1
[INPUT] 0 0 [1 /1 ] 0.237997 1
[INPUT] 1 0 [9 /1 ] 21.217318 0.004679
10.620108 0.039899
5.315785 0.082308
2.660761 0.161134
1.331816 0.242835
0.666627 0.281879
0.333673 0.255999
0.167017 0.150175
0.083598 0.044958
[INPUT] 1 0 [1 /1 ] 0.184696 1
[INPUT] 1 0 [1 /1 ] 0.600621 1
[INPUT] 2 0 [1 /1 ] 0.66934 1
[INPUT] 2 0 [1 /1 ] 2.404278 1
[INPUT] 3 0 [1 /1 ] 1.423104 1
nuclear repulsion = 422.430491715947
number of shells = 117
@ -183,38 +184,35 @@ number of NR pGTOs = 823
number of NR cGTOs = 411
basis = bfd-vtz
ecp = bfd
CPU time: 0.31
CPU time: 0.24
******** <class 'pyscf.df.df_jk.DFHF'> flags ********
******** <class 'pyscf.df.df_jk.density_fit.<locals>.DFHF'> ********
method = DFHF-ROKS-ROHF-RHF
initial guess = minao
damping factor = 0
level shift 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
diis_start_cycle = 1
diis_space = 8
SCF conv_tol = 1e-09
SCF conv_tol_grad = None
SCF max_cycles = 50
direct_scf = False
chkfile to save SCF result = FeCO6-spherical.chk
max_memory 4000 MB (current use 97 MB)
max_memory 4000 MB (current use 83 MB)
num. doubly occ = 35 num. singly occ = 4
XC functionals = b3lyp
radial grids:
Treutler-Ahlrichs (JCP 102, 346 (M4)) radial grids
becke partition: Becke, JCP, 88, 2547 (1988)
pruning grids: <function nwchem_prune at 0x7f1db2add500>
pruning grids: <function nwchem_prune at 0x151641bb32f0>
grids dens level: 3
symmetrized grids: False
atomic radii adjust function: <function treutler_atomic_radii_adjust at 0x7f1db2add410>
WARN: Invalid number of electrons 74 for RHF method.
atomic radii adjust function: <function treutler_atomic_radii_adjust at 0x151641bb3268>
Set gradient conv threshold to 3.16228e-05
cond(S) = 4491.74243924
cond(S) = 4491.742439239065
atom Fe rad-grids = 90, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50
50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86
86 86 86 86 86 86 86 86 86 86 350 350 350 350 350 350 350 350
@ -232,283 +230,283 @@ atom O rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50
266 266 266]
tot grids = 189024
Drop grids 17150
CPU time for setting up grids 9.59 sec, wall time 0.93 sec
nelec by numeric integration = [ 39.00000842 35.0000069 ]
CPU time for vxc 47.32 sec, wall time 6.15 sec
******** <class 'pyscf.df.df.DF'> flags ********
CPU time for setting up grids 6.99 sec, wall time 0.89 sec
nelec by numeric integration = [39.00000842 35.0000069 ]
CPU time for vxc 27.38 sec, wall time 3.60 sec
******** <class 'pyscf.df.df.DF'> ********
auxbasis = None
max_memory = 4000
_cderi_to_save = /gpfs/mira-fs1/projects/catalyst/abenali/test/Spherical/tmpaaGew4
Even tempered Gaussians are generated as DF auxbasis for C Fe O
ETB auxbasis for C [[0, [13.144064, 1]], [0, [6.5720320000000001, 1]], [0, [3.286016, 1]], [0, [1.643008, 1]], [0, [0.82150400000000001, 1]], [0, [0.41075200000000001, 1]], [0, [0.205376, 1]], [0, [0.102688, 1]], [1, [9.9260799172636123, 1]], [1, [4.9630399586318061, 1]], [1, [2.4815199793159031, 1]], [1, [1.2407599896579515, 1]], [1, [0.62037999482897577, 1]], [1, [0.31018999741448788, 1]], [1, [0.15509499870724394, 1]], [1, [0.077547499353621971, 1]], [2, [14.991872000000001, 1]], [2, [7.4959360000000004, 1]], [2, [3.7479680000000002, 1]], [2, [1.8739840000000001, 1]], [2, [0.93699200000000005, 1]], [2, [0.46849600000000002, 1]], [2, [0.23424800000000001, 1]], [2, [0.11712400000000001, 1]], [2, [0.058562000000000003, 1]], [3, [3.1431232676406444, 1]], [3, [1.5715616338203222, 1]], [3, [0.78578081691016111, 1]], [3, [0.39289040845508055, 1]], [3, [0.19644520422754028, 1]], [4, [2.635888, 1]], [4, [1.317944, 1]], [4, [0.658972, 1]]]
ETB auxbasis for Fe [[0, [35.840000000000003, 1]], [0, [17.920000000000002, 1]], [0, [8.9600000000000009, 1]], [0, [4.4800000000000004, 1]], [0, [2.2400000000000002, 1]], [0, [1.1200000000000001, 1]], [0, [0.56000000000000005, 1]], [0, [0.28000000000000003, 1]], [0, [0.14000000000000001, 1]], [0, [0.070000000000000007, 1]], [0, [0.035000000000000003, 1]], [1, [21.947428095337276, 1]], [1, [10.973714047668638, 1]], [1, [5.4868570238343191, 1]], [1, [2.7434285119171595, 1]], [1, [1.3717142559585798, 1]], [1, [0.68585712797928988, 1]], [1, [0.34292856398964494, 1]], [1, [0.17146428199482247, 1]], [1, [0.085732140997411235, 1]], [2, [32.623682195607536, 1]], [2, [16.311841097803768, 1]], [2, [8.155920548901884, 1]], [2, [4.077960274450942, 1]], [2, [2.038980137225471, 1]], [2, [1.0194900686127355, 1]], [2, [0.50974503430636775, 1]], [2, [0.25487251715318388, 1]], [2, [0.12743625857659194, 1]], [2, [0.063718129288295969, 1]], [3, [19.977843727489709, 1]], [3, [9.9889218637448547, 1]], [3, [4.9944609318724273, 1]], [3, [2.4972304659362137, 1]], [3, [1.2486152329681068, 1]], [3, [0.62430761648405342, 1]], [3, [0.31215380824202671, 1]], [3, [0.15607690412101335, 1]], [4, [14.848000000000001, 1]], [4, [7.4240000000000004, 1]], [4, [3.7120000000000002, 1]], [4, [1.8560000000000001, 1]], [4, [0.92800000000000005, 1]], [4, [0.46400000000000002, 1]], [4, [0.23200000000000001, 1]], [4, [0.11600000000000001, 1]], [5, [8.922412932833808, 1]], [5, [4.461206466416904, 1]], [5, [2.230603233208452, 1]], [5, [1.115301616604226, 1]], [5, [0.557650808302113, 1]], [6, [10.723255999999999, 1]], [6, [5.3616279999999996, 1]], [6, [2.6808139999999998, 1]]]
ETB auxbasis for O [[0, [16.044288000000002, 1]], [0, [8.0221440000000008, 1]], [0, [4.0110720000000004, 1]], [0, [2.0055360000000002, 1]], [0, [1.0027680000000001, 1]], [0, [0.50138400000000005, 1]], [0, [0.25069200000000003, 1]], [1, [26.205542138461631, 1]], [1, [13.102771069230815, 1]], [1, [6.5513855346154077, 1]], [1, [3.2756927673077039, 1]], [1, [1.6378463836538519, 1]], [1, [0.81892319182692597, 1]], [1, [0.40946159591346298, 1]], [1, [0.20473079795673149, 1]], [2, [21.401088000000001, 1]], [2, [10.700544000000001, 1]], [2, [5.3502720000000004, 1]], [2, [2.6751360000000002, 1]], [2, [1.3375680000000001, 1]], [2, [0.66878400000000005, 1]], [2, [0.33439200000000002, 1]], [2, [0.16719600000000001, 1]], [3, [7.5695717823189979, 1]], [3, [3.7847858911594989, 1]], [3, [1.8923929455797495, 1]], [3, [0.94619647278987473, 1]], [3, [0.47309823639493737, 1]], [4, [5.3547200000000004, 1]], [4, [2.6773600000000002, 1]], [4, [1.3386800000000001, 1]]]
_cderi_to_save = /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/molecules/FeCO6_b3lyp_pyscf/pyscf/tmpbornkip7
Even tempered Gaussians are generated as DF auxbasis for O C Fe
ETB auxbasis for O [[0, [16.044288, 1]], [0, [8.022144, 1]], [0, [4.011072, 1]], [0, [2.005536, 1]], [0, [1.002768, 1]], [0, [0.501384, 1]], [0, [0.250692, 1]], [1, [26.20554213846163, 1]], [1, [13.102771069230815, 1]], [1, [6.551385534615408, 1]], [1, [3.275692767307704, 1]], [1, [1.637846383653852, 1]], [1, [0.818923191826926, 1]], [1, [0.409461595913463, 1]], [1, [0.2047307979567315, 1]], [2, [21.401088, 1]], [2, [10.700544, 1]], [2, [5.350272, 1]], [2, [2.675136, 1]], [2, [1.337568, 1]], [2, [0.668784, 1]], [2, [0.334392, 1]], [2, [0.167196, 1]], [3, [7.569571782318998, 1]], [3, [3.784785891159499, 1]], [3, [1.8923929455797495, 1]], [3, [0.9461964727898747, 1]], [3, [0.47309823639493737, 1]], [4, [5.35472, 1]], [4, [2.67736, 1]], [4, [1.33868, 1]]]
ETB auxbasis for C [[0, [13.144064, 1]], [0, [6.572032, 1]], [0, [3.286016, 1]], [0, [1.643008, 1]], [0, [0.821504, 1]], [0, [0.410752, 1]], [0, [0.205376, 1]], [0, [0.102688, 1]], [1, [9.926079917263612, 1]], [1, [4.963039958631806, 1]], [1, [2.481519979315903, 1]], [1, [1.2407599896579515, 1]], [1, [0.6203799948289758, 1]], [1, [0.3101899974144879, 1]], [1, [0.15509499870724394, 1]], [1, [0.07754749935362197, 1]], [2, [14.991872, 1]], [2, [7.495936, 1]], [2, [3.747968, 1]], [2, [1.873984, 1]], [2, [0.936992, 1]], [2, [0.468496, 1]], [2, [0.234248, 1]], [2, [0.117124, 1]], [2, [0.058562, 1]], [3, [3.1431232676406444, 1]], [3, [1.5715616338203222, 1]], [3, [0.7857808169101611, 1]], [3, [0.39289040845508055, 1]], [3, [0.19644520422754028, 1]], [4, [2.635888, 1]], [4, [1.317944, 1]], [4, [0.658972, 1]]]
ETB auxbasis for Fe [[0, [35.84, 1]], [0, [17.92, 1]], [0, [8.96, 1]], [0, [4.48, 1]], [0, [2.24, 1]], [0, [1.12, 1]], [0, [0.56, 1]], [0, [0.28, 1]], [0, [0.14, 1]], [0, [0.07, 1]], [0, [0.035, 1]], [1, [21.947428095337276, 1]], [1, [10.973714047668638, 1]], [1, [5.486857023834319, 1]], [1, [2.7434285119171595, 1]], [1, [1.3717142559585798, 1]], [1, [0.6858571279792899, 1]], [1, [0.34292856398964494, 1]], [1, [0.17146428199482247, 1]], [1, [0.08573214099741124, 1]], [2, [32.623682195607536, 1]], [2, [16.311841097803768, 1]], [2, [8.155920548901884, 1]], [2, [4.077960274450942, 1]], [2, [2.038980137225471, 1]], [2, [1.0194900686127355, 1]], [2, [0.5097450343063678, 1]], [2, [0.2548725171531839, 1]], [2, [0.12743625857659194, 1]], [2, [0.06371812928829597, 1]], [3, [19.97784372748971, 1]], [3, [9.988921863744855, 1]], [3, [4.994460931872427, 1]], [3, [2.4972304659362137, 1]], [3, [1.2486152329681068, 1]], [3, [0.6243076164840534, 1]], [3, [0.3121538082420267, 1]], [3, [0.15607690412101335, 1]], [4, [14.848, 1]], [4, [7.424, 1]], [4, [3.712, 1]], [4, [1.856, 1]], [4, [0.928, 1]], [4, [0.464, 1]], [4, [0.232, 1]], [4, [0.116, 1]], [5, [8.922412932833808, 1]], [5, [4.461206466416904, 1]], [5, [2.230603233208452, 1]], [5, [1.115301616604226, 1]], [5, [0.557650808302113, 1]], [6, [10.723256, 1]], [6, [5.361628, 1]], [6, [2.680814, 1]]]
num shells = 438, num cGTOs = 1942
size of aux basis 1942
CPU time for 2c2e 0.19 sec, wall time 0.02 sec
CPU time for Cholesky 2c2e 0.49 sec, wall time 0.05 sec
CPU time for 2c2e 0.14 sec, wall time 0.02 sec
CPU time for Cholesky 2c2e 1.53 sec, wall time 0.26 sec
erifile 1315.371 MB, IO buf size 255.98667 MB
int3c2e [1/6], AO [0:47], nrow = 16471
CPU time for gen CD eri [1/6] 14.59 sec, wall time 1.87 sec
CPU time for gen CD eri [1/6] 10.21 sec, wall time 6.55 sec
int3c2e [2/6], AO [47:70], nrow = 15914
CPU time for gen CD eri [2/6] 9.46 sec, wall time 1.05 sec
CPU time for gen CD eri [2/6] 9.72 sec, wall time 6.18 sec
int3c2e [3/6], AO [70:88], nrow = 16443
CPU time for gen CD eri [3/6] 11.03 sec, wall time 1.20 sec
CPU time for gen CD eri [3/6] 9.84 sec, wall time 6.27 sec
int3c2e [4/6], AO [88:103], nrow = 15792
CPU time for gen CD eri [4/6] 9.86 sec, wall time 0.99 sec
CPU time for gen CD eri [4/6] 9.72 sec, wall time 5.99 sec
int3c2e [5/6], AO [103:115], nrow = 15180
CPU time for gen CD eri [5/6] 9.85 sec, wall time 0.99 sec
CPU time for gen CD eri [5/6] 8.82 sec, wall time 5.72 sec
int3c2e [6/6], AO [115:117], nrow = 4866
CPU time for gen CD eri [6/6] 3.39 sec, wall time 0.34 sec
CPU time for generate (ij|L) 1 pass 59.05 sec, wall time 6.53 sec
CPU time for step 2 [1/5], [0,0:450], row = 450 1.85 sec, wall time 0.92 sec
CPU time for step 2 [2/5], [0,450:900], row = 450 0.34 sec, wall time 0.58 sec
CPU time for step 2 [3/5], [0,900:1350], row = 450 0.32 sec, wall time 0.61 sec
CPU time for step 2 [4/5], [0,1350:1800], row = 450 0.35 sec, wall time 0.91 sec
CPU time for step 2 [5/5], [0,1800:1942], row = 142 0.13 sec, wall time 1.06 sec
CPU time for cholesky_eri 62.06 sec, wall time 11.14 sec
CPU time for vj and vk 119.13 sec, wall time 17.98 sec
Ecoul = 608.821461223 Exc = -43.3447725561
init E= -253.560805433858
CPU time for initialize scf 196.59 sec, wall time 27.07 sec
HOMO = -0.556620150623887 LUMO = -0.39872976498967
CPU time for gen CD eri [6/6] 3.46 sec, wall time 1.80 sec
CPU time for generate (ij|L) 1 pass 53.49 sec, wall time 32.93 sec
CPU time for step 2 [1/5], [0,0:446], row = 446 0.38 sec, wall time 0.38 sec
CPU time for step 2 [2/5], [0,446:892], row = 446 0.31 sec, wall time 0.31 sec
CPU time for step 2 [3/5], [0,892:1338], row = 446 0.31 sec, wall time 0.31 sec
CPU time for step 2 [4/5], [0,1338:1784], row = 446 0.29 sec, wall time 0.29 sec
CPU time for step 2 [5/5], [0,1784:1942], row = 158 0.10 sec, wall time 0.10 sec
CPU time for cholesky_eri 55.13 sec, wall time 34.85 sec
CPU time for vj and vk 129.86 sec, wall time 45.22 sec
E1 = -1241.467981395931 Ecoul = 608.8214561858158 Exc = -43.34477193968797
init E= -253.560805433856
CPU time for initialize scf 186.87 sec, wall time 52.60 sec
HOMO = -0.556620426033202 LUMO = -0.398729764844547
Roothaan | alpha | beta
Highest 2-occ = -0.682005108408032 | -0.719861543395448 | -0.644148673412429
Lowest 0-occ = -0.39872976498967 | -0.403726989104183 | -0.393732545798694
1-occ = -0.628272167897432 | -0.785719009623145 | -0.470825316144793
1-occ = -0.625330896109261 | -0.784249399510442 | -0.466412383354539
1-occ = -0.581550724217651 | -0.731801936289621 | -0.431299494014488
1-occ = -0.556620150623887 | -0.71517387664194 | -0.398066408844733
Highest 2-occ = -0.682005357965458 | -0.719861799438662 | -0.644148916484214
Lowest 0-occ = -0.398729764844547 | -0.403726993039155 | -0.393732574488014
1-occ = -0.628272445994383 | -0.78571926803944 | -0.470825547099265
1-occ = -0.625331175794328 | -0.78424966489429 | -0.466412615261979
1-occ = -0.581550995641739 | -0.731802133937158 | -0.431299720965212
1-occ = -0.556620426033202 | -0.715174092325321 | -0.39806663949384
Roothaan mo_energy =
[ -3.90454863e+00 -2.65065507e+00 -2.61892354e+00 -2.61840522e+00
-1.49618474e+00 -1.49607033e+00 -1.49604712e+00 -1.49598943e+00
-1.49435698e+00 -1.49434328e+00 -9.17690174e-01 -9.00105170e-01
-9.00062988e-01 -8.98822488e-01 -8.97634295e-01 -8.96566510e-01
-8.33786126e-01 -8.14445435e-01 -8.14236015e-01 -8.13910546e-01
-8.13834041e-01 -8.13748947e-01 -8.13478443e-01 -8.09333386e-01
-8.08567374e-01 -8.08561710e-01 -8.07172463e-01 -8.06265690e-01
-8.06222988e-01 -7.76740259e-01 -7.76632017e-01 -7.75349771e-01
-7.74914489e-01 -7.73731104e-01 -6.82005108e-01 -6.28272168e-01
-6.25330896e-01 -5.81550724e-01 -5.56620151e-01 -3.98729765e-01
-3.98398746e-01 -3.96770989e-01 -3.87941884e-01 -3.85923381e-01
-3.85620071e-01 -3.59787280e-01 -3.59205040e-01 -3.58724097e-01
-3.32639042e-01 -3.30953497e-01 -3.30684967e-01 -2.95179190e-01
-2.27012488e-01 -1.66948252e-01 -1.65158458e-01 -1.62677965e-01
-1.53284896e-01 -1.52971958e-01 -1.44431899e-01 -1.44328881e-01
-1.43924047e-01 -1.02579824e-01 -9.42500107e-02 -9.20640196e-02
6.29117414e-03 6.94961025e-03 1.00972360e-02 2.52549750e-02
2.58796242e-02 2.60730550e-02 2.66307254e-02 2.73931868e-02
2.91565752e-02 1.12570504e-01 1.14145215e-01 1.14383574e-01
1.30084103e-01 1.31100843e-01 1.31779145e-01 1.63975983e-01
1.67651338e-01 1.67711925e-01 1.69761603e-01 1.79615290e-01
1.81380760e-01 1.85812660e-01 1.87894151e-01 1.88247732e-01
2.25869191e-01 2.27135852e-01 2.29129921e-01 2.31873519e-01
2.31877125e-01 2.33317506e-01 2.50020277e-01 2.51718558e-01
2.52268688e-01 3.04003331e-01 3.04545665e-01 3.05075054e-01
3.06394663e-01 3.09104553e-01 3.10629037e-01 3.12552055e-01
3.43885982e-01 3.47074236e-01 3.95196280e-01 4.04155210e-01
4.04394160e-01 4.06663747e-01 4.22076780e-01 4.28039895e-01
4.28108147e-01 4.31891684e-01 4.32532357e-01 4.33972877e-01
4.34232848e-01 4.37196472e-01 4.38402949e-01 4.98703993e-01
5.04456513e-01 5.16951830e-01 5.19992528e-01 5.31970556e-01
5.34565402e-01 5.37007966e-01 5.37141109e-01 5.40469038e-01
5.53425925e-01 5.55927596e-01 6.40641015e-01 6.50751248e-01
6.51905180e-01 8.03852152e-01 8.06600608e-01 8.09862991e-01
8.10943771e-01 8.20836789e-01 8.93899465e-01 9.26546619e-01
9.33290296e-01 9.34840592e-01 9.85264477e-01 9.86324353e-01
9.86895518e-01 1.00787960e+00 1.01181372e+00 1.21499341e+00
1.24163082e+00 1.24339868e+00 1.24762772e+00 1.24891777e+00
1.25004384e+00 1.25007585e+00 1.25070306e+00 1.25078566e+00
1.25085644e+00 1.25163680e+00 1.26533626e+00 1.30715238e+00
1.31631519e+00 1.33240941e+00 1.33607784e+00 1.62344503e+00
1.62369434e+00 1.62560761e+00 1.64103826e+00 1.64479644e+00
1.64994164e+00 1.68265415e+00 1.68908555e+00 1.68957704e+00
1.69069118e+00 1.69155866e+00 1.69498178e+00 1.70299077e+00
1.70663528e+00 1.72175641e+00 1.72474815e+00 1.72622539e+00
1.72764282e+00 1.73497330e+00 1.73750472e+00 1.73923909e+00
1.75132991e+00 1.75935426e+00 1.76120406e+00 1.76734157e+00
1.76767688e+00 1.76770854e+00 1.82486415e+00 1.83235049e+00
1.83307553e+00 1.94261205e+00 1.97488192e+00 2.13162064e+00
2.16643132e+00 2.16885256e+00 2.17008622e+00 2.17133211e+00
2.17253841e+00 2.32560643e+00 2.32623816e+00 2.32637192e+00
2.32968242e+00 2.33049470e+00 2.33059956e+00 2.33700176e+00
2.33772824e+00 2.33840275e+00 2.34270167e+00 2.34356555e+00
2.34413758e+00 2.41520523e+00 2.49791062e+00 2.49901036e+00
2.50052319e+00 2.50372607e+00 2.51767666e+00 2.51853976e+00
2.52334682e+00 2.52341066e+00 2.52559962e+00 2.52578957e+00
2.54499666e+00 2.54543544e+00 2.60208334e+00 2.60319242e+00
2.60519937e+00 2.62579804e+00 2.62615266e+00 2.62694869e+00
2.63051535e+00 2.63123588e+00 2.63222572e+00 2.64291763e+00
2.68872951e+00 2.69106505e+00 2.69159005e+00 2.69263301e+00
2.69312543e+00 2.70029749e+00 2.70036723e+00 2.70046833e+00
2.70066413e+00 2.70081125e+00 2.70144092e+00 2.71459816e+00
2.71870128e+00 2.72236570e+00 2.72296836e+00 2.72407487e+00
2.72407783e+00 2.74272496e+00 2.76945535e+00 2.77315039e+00
2.77647699e+00 2.79701820e+00 2.80173384e+00 2.80706378e+00
2.81573569e+00 2.81694719e+00 2.90978522e+00 2.91132194e+00
2.93606524e+00 2.95079515e+00 2.95474167e+00 3.05501599e+00
3.06285350e+00 3.06741317e+00 3.08431868e+00 3.12033405e+00
3.16410211e+00 3.16638861e+00 3.18701150e+00 3.26378607e+00
3.27325006e+00 3.28081957e+00 3.37265418e+00 3.38884793e+00
3.46192600e+00 3.46465589e+00 3.46589526e+00 3.48941788e+00
3.49777398e+00 3.50272176e+00 3.50323323e+00 3.50520458e+00
3.50537171e+00 3.54059957e+00 3.54146910e+00 3.54178207e+00
3.73978504e+00 3.76281696e+00 3.76740377e+00 3.88989818e+00
3.96209149e+00 3.96430060e+00 3.97227556e+00 4.03151317e+00
4.04002500e+00 4.04125561e+00 4.17318505e+00 4.18214735e+00
4.19462015e+00 4.74095768e+00 4.74108665e+00 4.74116657e+00
4.74119940e+00 4.74122473e+00 4.74123692e+00 4.74124151e+00
4.74175327e+00 4.74253175e+00 4.74253721e+00 4.74280105e+00
4.74282265e+00 5.13352800e+00 5.14322732e+00 5.16069267e+00
5.16170087e+00 5.16210932e+00 5.16259183e+00 5.16268437e+00
5.16346879e+00 5.16372798e+00 5.16574148e+00 5.16705063e+00
5.16751354e+00 5.31849624e+00 5.35786804e+00 5.91365560e+00
5.92106871e+00 5.92677146e+00 5.96991353e+00 5.97007742e+00
5.97028846e+00 5.97559952e+00 5.97587768e+00 5.97610170e+00
6.00785779e+00 6.01262354e+00 6.01382286e+00 6.02622256e+00
6.02827921e+00 6.02828861e+00 6.02985004e+00 6.03216021e+00
6.04186693e+00 6.06408947e+00 6.06701601e+00 6.07089277e+00
6.08294545e+00 6.09486504e+00 6.10075111e+00 6.10079316e+00
6.10114297e+00 6.10204102e+00 6.10267875e+00 6.10273505e+00
6.10413762e+00 6.10444409e+00 6.10548783e+00 6.10656317e+00
6.10656570e+00 6.34607102e+00 6.37830938e+00 6.58846853e+00
6.58863853e+00 6.58885378e+00 6.59142641e+00 6.59187616e+00
6.59442529e+00 6.61696941e+00 6.61732303e+00 6.61866364e+00
6.62518599e+00 6.62725926e+00 6.62744254e+00 6.86493495e+00
6.86543368e+00 6.86605505e+00 6.86608132e+00 6.87518881e+00
6.87912346e+00 9.35455426e+00 1.06405133e+01 1.06517818e+01
1.06609292e+01 1.06799808e+01 1.06903349e+01 1.07935856e+01
1.08214739e+01 1.08360179e+01 1.11842552e+01 1.15467861e+01
1.15512955e+01 1.15613783e+01 1.15848504e+01 1.16763472e+01
1.16867771e+01 1.17046074e+01 1.33640595e+01 1.33649868e+01
1.33657121e+01 1.33731654e+01 1.33818829e+01 1.33878032e+01
1.33895889e+01 1.34064765e+01 1.34135506e+01]
nelec by numeric integration = [ 39.00000842 35.0000069 ]
CPU time for vxc 32.77 sec, wall time 3.23 sec
CPU time for vj and vk 16.62 sec, wall time 1.58 sec
Ecoul = 608.8214641 Exc = -43.3447729401
cycle= 1 E= -253.560805433859 delta_E= -1.02e-12 |g|= 4.45e-07 |ddm|= 5.15e-07
CPU time for cycle= 1 50.42 sec, wall time 4.91 sec
HOMO = -0.556619998246417 LUMO = -0.398729766472978
[-3.90454897e+00 -2.65065540e+00 -2.61892387e+00 -2.61840555e+00
-1.49618477e+00 -1.49607036e+00 -1.49604713e+00 -1.49598945e+00
-1.49435696e+00 -1.49434326e+00 -9.17690181e-01 -9.00105192e-01
-9.00063030e-01 -8.98822478e-01 -8.97634330e-01 -8.96566515e-01
-8.33786138e-01 -8.14445442e-01 -8.14236035e-01 -8.13910564e-01
-8.13834049e-01 -8.13748953e-01 -8.13478448e-01 -8.09333408e-01
-8.08567377e-01 -8.08561707e-01 -8.07172486e-01 -8.06265693e-01
-8.06222987e-01 -7.76740249e-01 -7.76632007e-01 -7.75349761e-01
-7.74914487e-01 -7.73731099e-01 -6.82005358e-01 -6.28272446e-01
-6.25331176e-01 -5.81550996e-01 -5.56620426e-01 -3.98729765e-01
-3.98398743e-01 -3.96770998e-01 -3.87941874e-01 -3.85923370e-01
-3.85620066e-01 -3.59787271e-01 -3.59205027e-01 -3.58724084e-01
-3.32639030e-01 -3.30953483e-01 -3.30684951e-01 -2.95179218e-01
-2.27012491e-01 -1.66948266e-01 -1.65158466e-01 -1.62677968e-01
-1.53284891e-01 -1.52971950e-01 -1.44431887e-01 -1.44328868e-01
-1.43924034e-01 -1.02579823e-01 -9.42500141e-02 -9.20640256e-02
6.29117259e-03 6.94962012e-03 1.00972404e-02 2.52549729e-02
2.58796393e-02 2.60730520e-02 2.66307407e-02 2.73932001e-02
2.91565770e-02 1.12570502e-01 1.14145218e-01 1.14383581e-01
1.30084102e-01 1.31100837e-01 1.31779142e-01 1.63975972e-01
1.67651336e-01 1.67711916e-01 1.69761594e-01 1.79615274e-01
1.81380754e-01 1.85812649e-01 1.87894141e-01 1.88247726e-01
2.25869189e-01 2.27135844e-01 2.29129926e-01 2.31873521e-01
2.31877130e-01 2.33317504e-01 2.50020276e-01 2.51718577e-01
2.52268692e-01 3.04003332e-01 3.04545664e-01 3.05075051e-01
3.06394651e-01 3.09104537e-01 3.10629025e-01 3.12552050e-01
3.43886002e-01 3.47074253e-01 3.95196290e-01 4.04155214e-01
4.04394168e-01 4.06663757e-01 4.22076789e-01 4.28039896e-01
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4.34232861e-01 4.37196484e-01 4.38402934e-01 4.98703999e-01
5.04456497e-01 5.16951827e-01 5.19992529e-01 5.31970535e-01
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6.51905192e-01 8.03852112e-01 8.06600605e-01 8.09863001e-01
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9.86895509e-01 1.00787957e+00 1.01181372e+00 1.21499340e+00
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1.31631517e+00 1.33240936e+00 1.33607782e+00 1.62344502e+00
1.62369434e+00 1.62560761e+00 1.64103829e+00 1.64479648e+00
1.64994166e+00 1.68265413e+00 1.68908554e+00 1.68957704e+00
1.69069121e+00 1.69155869e+00 1.69498180e+00 1.70299075e+00
1.70663527e+00 1.72175639e+00 1.72474814e+00 1.72622538e+00
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2.33772827e+00 2.33840278e+00 2.34270171e+00 2.34356557e+00
2.34413760e+00 2.41520523e+00 2.49791063e+00 2.49901037e+00
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2.52334684e+00 2.52341068e+00 2.52559964e+00 2.52578959e+00
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2.93606523e+00 2.95079515e+00 2.95474167e+00 3.05501593e+00
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3.46192600e+00 3.46465590e+00 3.46589527e+00 3.48941785e+00
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3.73978497e+00 3.76281689e+00 3.76740371e+00 3.88989817e+00
3.96209145e+00 3.96430056e+00 3.97227555e+00 4.03151314e+00
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4.19461992e+00 4.74095763e+00 4.74108661e+00 4.74116652e+00
4.74119935e+00 4.74122470e+00 4.74123687e+00 4.74124146e+00
4.74175323e+00 4.74253176e+00 4.74253722e+00 4.74280106e+00
4.74282266e+00 5.13352796e+00 5.14322726e+00 5.16069265e+00
5.16170084e+00 5.16210930e+00 5.16259180e+00 5.16268432e+00
5.16346880e+00 5.16372797e+00 5.16574144e+00 5.16705059e+00
5.16751356e+00 5.31849610e+00 5.35786789e+00 5.91365559e+00
5.92106870e+00 5.92677145e+00 5.96991352e+00 5.97007739e+00
5.97028844e+00 5.97559948e+00 5.97587768e+00 5.97610168e+00
6.00785776e+00 6.01262353e+00 6.01382286e+00 6.02622256e+00
6.02827923e+00 6.02828863e+00 6.02985005e+00 6.03216023e+00
6.04186694e+00 6.06408945e+00 6.06701599e+00 6.07089276e+00
6.08294542e+00 6.09486499e+00 6.10075104e+00 6.10079309e+00
6.10114294e+00 6.10204101e+00 6.10267869e+00 6.10273497e+00
6.10413763e+00 6.10444402e+00 6.10548776e+00 6.10656314e+00
6.10656571e+00 6.34607094e+00 6.37830931e+00 6.58846847e+00
6.58863850e+00 6.58885375e+00 6.59142638e+00 6.59187610e+00
6.59442527e+00 6.61696938e+00 6.61732297e+00 6.61866362e+00
6.62518593e+00 6.62725923e+00 6.62744253e+00 6.86493490e+00
6.86543363e+00 6.86605506e+00 6.86608129e+00 6.87518876e+00
6.87912345e+00 9.35455406e+00 1.06405133e+01 1.06517818e+01
1.06609292e+01 1.06799807e+01 1.06903349e+01 1.07935853e+01
1.08214736e+01 1.08360175e+01 1.11842551e+01 1.15467858e+01
1.15512952e+01 1.15613779e+01 1.15848500e+01 1.16763469e+01
1.16867767e+01 1.17046070e+01 1.33640592e+01 1.33649864e+01
1.33657118e+01 1.33731651e+01 1.33818826e+01 1.33878029e+01
1.33895886e+01 1.34064761e+01 1.34135503e+01]
nelec by numeric integration = [39.00000842 35.0000069 ]
CPU time for vxc 19.87 sec, wall time 2.56 sec
CPU time for vj and vk 10.40 sec, wall time 1.33 sec
E1 = -1241.4680006615094 Ecoul = 608.8214780622881 Exc = -43.34477455058236
cycle= 1 E= -253.560805433857 delta_E= -5.68e-13 |g|= 3.1e-06 |ddm|= 2.57e-06
CPU time for cycle= 1 32.18 sec, wall time 4.13 sec
HOMO = -0.556619216314053 LUMO = -0.398729762443941
Roothaan | alpha | beta
Highest 2-occ = -0.682004971196937 | -0.719861402457527 | -0.64414853992834
Lowest 0-occ = -0.398729766472978 | -0.403726988330537 | -0.393732531024967
1-occ = -0.628272014572901 | -0.78571886746433 | -0.470825189428288
1-occ = -0.625330741955518 | -0.784249253459204 | -0.466412256262062
1-occ = -0.581550575616671 | -0.731801829676035 | -0.431299370989206
1-occ = -0.556619998246417 | -0.715173758185184 | -0.398066281868163
Highest 2-occ = -0.682004263218921 | -0.719860676568171 | -0.644147849862087
Lowest 0-occ = -0.398729762443941 | -0.403726972691814 | -0.393732446366655
1-occ = -0.628271226084526 | -0.785718134253233 | -0.470824531960437
1-occ = -0.625329949851159 | -0.784248501353726 | -0.466411597133619
1-occ = -0.581549808491218 | -0.731801266586031 | -0.431298727510995
1-occ = -0.556619216314053 | -0.715173142816469 | -0.39806562400441
Roothaan mo_energy =
[ -3.90454844e+00 -2.65065489e+00 -2.61892335e+00 -2.61840503e+00
-1.49618472e+00 -1.49607031e+00 -1.49604711e+00 -1.49598941e+00
-1.49435699e+00 -1.49434329e+00 -9.17690169e-01 -9.00105151e-01
-9.00062962e-01 -8.98822495e-01 -8.97634271e-01 -8.96566506e-01
-8.33786120e-01 -8.14445429e-01 -8.14236000e-01 -8.13910533e-01
-8.13834035e-01 -8.13748942e-01 -8.13478438e-01 -8.09333370e-01
-8.08567372e-01 -8.08561710e-01 -8.07172446e-01 -8.06265687e-01
-8.06222988e-01 -7.76740269e-01 -7.76632025e-01 -7.75349780e-01
-7.74914492e-01 -7.73731111e-01 -6.82004971e-01 -6.28272015e-01
-6.25330742e-01 -5.81550576e-01 -5.56619998e-01 -3.98729766e-01
-3.98398750e-01 -3.96770985e-01 -3.87941892e-01 -3.85923389e-01
-3.85620076e-01 -3.59787286e-01 -3.59205049e-01 -3.58724106e-01
-3.32639051e-01 -3.30953508e-01 -3.30684977e-01 -2.95179177e-01
-2.27012489e-01 -1.66948247e-01 -1.65158454e-01 -1.62677966e-01
-1.53284900e-01 -1.52971963e-01 -1.44431908e-01 -1.44328890e-01
-1.43924057e-01 -1.02579829e-01 -9.42500132e-02 -9.20640201e-02
6.29117441e-03 6.94960257e-03 1.00972323e-02 2.52549753e-02
2.58796132e-02 2.60730558e-02 2.66307143e-02 2.73931769e-02
2.91565727e-02 1.12570504e-01 1.14145212e-01 1.14383571e-01
1.30084099e-01 1.31100843e-01 1.31779144e-01 1.63975990e-01
1.67651338e-01 1.67711931e-01 1.69761608e-01 1.79615299e-01
1.81380763e-01 1.85812666e-01 1.87894156e-01 1.88247734e-01
2.25869193e-01 2.27135858e-01 2.29129917e-01 2.31873517e-01
2.31877121e-01 2.33317507e-01 2.50020276e-01 2.51718544e-01
2.52268684e-01 3.04003329e-01 3.04545665e-01 3.05075055e-01
3.06394669e-01 3.09104560e-01 3.10629043e-01 3.12552056e-01
3.43885967e-01 3.47074223e-01 3.95196273e-01 4.04155206e-01
4.04394156e-01 4.06663739e-01 4.22076771e-01 4.28039892e-01
4.28108136e-01 4.31891674e-01 4.32532355e-01 4.33972870e-01
4.34232837e-01 4.37196462e-01 4.38402956e-01 4.98703985e-01
5.04456519e-01 5.16951829e-01 5.19992525e-01 5.31970565e-01
5.34565394e-01 5.37007974e-01 5.37141108e-01 5.40469037e-01
5.53425916e-01 5.55927586e-01 6.40641007e-01 6.50751239e-01
6.51905173e-01 8.03852171e-01 8.06600609e-01 8.09862985e-01
8.10943772e-01 8.20836808e-01 8.93899468e-01 9.26546640e-01
9.33290317e-01 9.34840613e-01 9.85264479e-01 9.86324352e-01
9.86895522e-01 1.00787961e+00 1.01181372e+00 1.21499342e+00
1.24163084e+00 1.24339868e+00 1.24762774e+00 1.24891779e+00
1.25004386e+00 1.25007585e+00 1.25070306e+00 1.25078565e+00
1.25085645e+00 1.25163681e+00 1.26533627e+00 1.30715239e+00
1.31631519e+00 1.33240943e+00 1.33607784e+00 1.62344504e+00
1.62369435e+00 1.62560761e+00 1.64103824e+00 1.64479641e+00
1.64994162e+00 1.68265416e+00 1.68908555e+00 1.68957705e+00
1.69069117e+00 1.69155864e+00 1.69498176e+00 1.70299078e+00
1.70663529e+00 1.72175643e+00 1.72474815e+00 1.72622540e+00
1.72764283e+00 1.73497331e+00 1.73750472e+00 1.73923910e+00
1.75132993e+00 1.75935428e+00 1.76120405e+00 1.76734154e+00
1.76767686e+00 1.76770852e+00 1.82486412e+00 1.83235046e+00
1.83307551e+00 1.94261208e+00 1.97488195e+00 2.13162063e+00
2.16643131e+00 2.16885255e+00 2.17008621e+00 2.17133210e+00
2.17253840e+00 2.32560640e+00 2.32623814e+00 2.32637190e+00
2.32968239e+00 2.33049468e+00 2.33059954e+00 2.33700173e+00
2.33772822e+00 2.33840274e+00 2.34270165e+00 2.34356553e+00
2.34413756e+00 2.41520522e+00 2.49791062e+00 2.49901035e+00
2.50052318e+00 2.50372606e+00 2.51767664e+00 2.51853975e+00
2.52334680e+00 2.52341065e+00 2.52559961e+00 2.52578956e+00
2.54499665e+00 2.54543542e+00 2.60208333e+00 2.60319242e+00
2.60519936e+00 2.62579804e+00 2.62615266e+00 2.62694869e+00
2.63051532e+00 2.63123589e+00 2.63222573e+00 2.64291763e+00
2.68872948e+00 2.69106505e+00 2.69159003e+00 2.69263300e+00
2.69312542e+00 2.70029750e+00 2.70036722e+00 2.70046832e+00
2.70066412e+00 2.70081124e+00 2.70144091e+00 2.71459817e+00
2.71870129e+00 2.72236571e+00 2.72296834e+00 2.72407485e+00
2.72407782e+00 2.74272493e+00 2.76945533e+00 2.77315037e+00
2.77647698e+00 2.79701818e+00 2.80173381e+00 2.80706377e+00
2.81573568e+00 2.81694718e+00 2.90978521e+00 2.91132194e+00
2.93606524e+00 2.95079514e+00 2.95474167e+00 3.05501601e+00
3.06285353e+00 3.06741319e+00 3.08431868e+00 3.12033416e+00
3.16410221e+00 3.16638872e+00 3.18701161e+00 3.26378614e+00
3.27325013e+00 3.28081964e+00 3.37265417e+00 3.38884792e+00
3.46192600e+00 3.46465589e+00 3.46589525e+00 3.48941789e+00
3.49777399e+00 3.50272176e+00 3.50323325e+00 3.50520458e+00
3.50537171e+00 3.54059957e+00 3.54146910e+00 3.54178207e+00
3.73978507e+00 3.76281699e+00 3.76740380e+00 3.88989819e+00
3.96209151e+00 3.96430062e+00 3.97227557e+00 4.03151319e+00
4.04002501e+00 4.04125563e+00 4.17318517e+00 4.18214748e+00
4.19462027e+00 4.74095771e+00 4.74108669e+00 4.74116660e+00
4.74119944e+00 4.74122476e+00 4.74123696e+00 4.74124154e+00
4.74175330e+00 4.74253174e+00 4.74253721e+00 4.74280105e+00
4.74282265e+00 5.13352802e+00 5.14322736e+00 5.16069268e+00
5.16170090e+00 5.16210933e+00 5.16259185e+00 5.16268440e+00
5.16346878e+00 5.16372799e+00 5.16574150e+00 5.16705066e+00
5.16751354e+00 5.31849632e+00 5.35786812e+00 5.91365561e+00
5.92106872e+00 5.92677146e+00 5.96991354e+00 5.97007745e+00
5.97028846e+00 5.97559954e+00 5.97587769e+00 5.97610171e+00
6.00785781e+00 6.01262355e+00 6.01382287e+00 6.02622255e+00
6.02827920e+00 6.02828860e+00 6.02985003e+00 6.03216020e+00
6.04186693e+00 6.06408949e+00 6.06701603e+00 6.07089278e+00
6.08294547e+00 6.09486507e+00 6.10075116e+00 6.10079321e+00
6.10114299e+00 6.10204103e+00 6.10267880e+00 6.10273510e+00
6.10413762e+00 6.10444414e+00 6.10548788e+00 6.10656319e+00
6.10656570e+00 6.34607106e+00 6.37830942e+00 6.58846857e+00
6.58863855e+00 6.58885379e+00 6.59142642e+00 6.59187620e+00
6.59442531e+00 6.61696942e+00 6.61732307e+00 6.61866366e+00
6.62518603e+00 6.62725928e+00 6.62744256e+00 6.86493498e+00
6.86543372e+00 6.86605504e+00 6.86608134e+00 6.87518885e+00
6.87912347e+00 9.35455438e+00 1.06405133e+01 1.06517819e+01
1.06609293e+01 1.06799808e+01 1.06903349e+01 1.07935858e+01
1.08214741e+01 1.08360180e+01 1.11842553e+01 1.15467863e+01
1.15512957e+01 1.15613785e+01 1.15848506e+01 1.16763474e+01
1.16867773e+01 1.17046076e+01 1.33640597e+01 1.33649869e+01
1.33657123e+01 1.33731656e+01 1.33818831e+01 1.33878034e+01
1.33895891e+01 1.34064767e+01 1.34135508e+01]
nelec by numeric integration = [ 39.00000842 35.0000069 ]
CPU time for vxc 32.65 sec, wall time 3.37 sec
CPU time for vj and vk 16.20 sec, wall time 1.62 sec
Ecoul = 608.821456186 Exc = -43.3447719397
Extra cycle E= -253.560805433858 delta_E= 1.25e-12 |g|= 1.17e-06 |ddm|= 1.03e-06
CPU time for scf_cycle 296.85 sec, wall time 37.08 sec
CPU time for SCF 296.86 sec, wall time 37.08 sec
converged SCF energy = -253.560805433858
Using Python 2.x
Wavefunction successfuly saved to QMCPACK HDF5 Format
[-3.90454748e+00 -2.65065397e+00 -2.61892242e+00 -2.61840410e+00
-1.49618467e+00 -1.49607023e+00 -1.49604707e+00 -1.49598936e+00
-1.49435703e+00 -1.49434334e+00 -9.17690146e-01 -9.00105090e-01
-9.00062870e-01 -8.98822522e-01 -8.97634189e-01 -8.96566497e-01
-8.33786084e-01 -8.14445411e-01 -8.14235953e-01 -8.13910491e-01
-8.13834018e-01 -8.13748929e-01 -8.13478426e-01 -8.09333319e-01
-8.08567371e-01 -8.08561717e-01 -8.07172394e-01 -8.06265684e-01
-8.06222991e-01 -7.76740283e-01 -7.76632042e-01 -7.75349798e-01
-7.74914491e-01 -7.73731116e-01 -6.82004263e-01 -6.28271226e-01
-6.25329950e-01 -5.81549808e-01 -5.56619216e-01 -3.98729762e-01
-3.98398755e-01 -3.96770954e-01 -3.87941912e-01 -3.85923411e-01
-3.85620087e-01 -3.59787306e-01 -3.59205078e-01 -3.58724136e-01
-3.32639080e-01 -3.30953543e-01 -3.30685012e-01 -2.95179090e-01
-2.27012472e-01 -1.66948205e-01 -1.65158425e-01 -1.62677951e-01
-1.53284910e-01 -1.52971980e-01 -1.44431935e-01 -1.44328919e-01
-1.43924087e-01 -1.02579819e-01 -9.42499902e-02 -9.20639909e-02
6.29118090e-03 6.94958123e-03 1.00972241e-02 2.52549835e-02
2.58795790e-02 2.60730667e-02 2.66306798e-02 2.73931473e-02
2.91565722e-02 1.12570508e-01 1.14145202e-01 1.14383557e-01
1.30084112e-01 1.31100870e-01 1.31779164e-01 1.63976016e-01
1.67651344e-01 1.67711952e-01 1.69761629e-01 1.79615340e-01
1.81380782e-01 1.85812699e-01 1.87894185e-01 1.88247756e-01
2.25869199e-01 2.27135878e-01 2.29129906e-01 2.31873514e-01
2.31877111e-01 2.33317515e-01 2.50020284e-01 2.51718503e-01
2.52268681e-01 3.04003328e-01 3.04545669e-01 3.05075062e-01
3.06394706e-01 3.09104608e-01 3.10629084e-01 3.12552073e-01
3.43885920e-01 3.47074184e-01 3.95196252e-01 4.04155193e-01
4.04394141e-01 4.06663715e-01 4.22076757e-01 4.28039897e-01
4.28108105e-01 4.31891646e-01 4.32532365e-01 4.33972849e-01
4.34232809e-01 4.37196433e-01 4.38403004e-01 4.98703977e-01
5.04456575e-01 5.16951850e-01 5.19992529e-01 5.31970632e-01
5.34565377e-01 5.37008038e-01 5.37141122e-01 5.40469055e-01
5.53425892e-01 5.55927559e-01 6.40640990e-01 6.50751219e-01
6.51905158e-01 8.03852288e-01 8.06600617e-01 8.09862963e-01
8.10943779e-01 8.20836926e-01 8.93899479e-01 9.26546764e-01
9.33290446e-01 9.34840738e-01 9.85264503e-01 9.86324364e-01
9.86895552e-01 1.00787966e+00 1.01181373e+00 1.21499345e+00
1.24163089e+00 1.24339868e+00 1.24762779e+00 1.24891785e+00
1.25004392e+00 1.25007585e+00 1.25070306e+00 1.25078562e+00
1.25085650e+00 1.25163683e+00 1.26533629e+00 1.30715244e+00
1.31631525e+00 1.33240957e+00 1.33607790e+00 1.62344507e+00
1.62369435e+00 1.62560761e+00 1.64103817e+00 1.64479633e+00
1.64994156e+00 1.68265420e+00 1.68908558e+00 1.68957705e+00
1.69069111e+00 1.69155857e+00 1.69498170e+00 1.70299084e+00
1.70663532e+00 1.72175649e+00 1.72474818e+00 1.72622543e+00
1.72764284e+00 1.73497336e+00 1.73750475e+00 1.73923912e+00
1.75132998e+00 1.75935432e+00 1.76120403e+00 1.76734147e+00
1.76767680e+00 1.76770845e+00 1.82486403e+00 1.83235039e+00
1.83307546e+00 1.94261224e+00 1.97488210e+00 2.13162064e+00
2.16643128e+00 2.16885252e+00 2.17008617e+00 2.17133206e+00
2.17253836e+00 2.32560631e+00 2.32623807e+00 2.32637184e+00
2.32968231e+00 2.33049461e+00 2.33059947e+00 2.33700165e+00
2.33772816e+00 2.33840267e+00 2.34270157e+00 2.34356547e+00
2.34413750e+00 2.41520520e+00 2.49791060e+00 2.49901031e+00
2.50052314e+00 2.50372601e+00 2.51767660e+00 2.51853971e+00
2.52334676e+00 2.52341060e+00 2.52559956e+00 2.52578953e+00
2.54499661e+00 2.54543537e+00 2.60208330e+00 2.60319243e+00
2.60519932e+00 2.62579805e+00 2.62615269e+00 2.62694870e+00
2.63051524e+00 2.63123596e+00 2.63222580e+00 2.64291767e+00
2.68872936e+00 2.69106507e+00 2.69158995e+00 2.69263300e+00
2.69312541e+00 2.70029753e+00 2.70036721e+00 2.70046832e+00
2.70066410e+00 2.70081121e+00 2.70144088e+00 2.71459819e+00
2.71870132e+00 2.72236575e+00 2.72296826e+00 2.72407477e+00
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2.77647695e+00 2.79701812e+00 2.80173372e+00 2.80706372e+00
2.81573563e+00 2.81694714e+00 2.90978519e+00 2.91132194e+00
2.93606526e+00 2.95079515e+00 2.95474167e+00 3.05501617e+00
3.06285373e+00 3.06741333e+00 3.08431872e+00 3.12033474e+00
3.16410276e+00 3.16638926e+00 3.18701215e+00 3.26378654e+00
3.27325053e+00 3.28082001e+00 3.37265415e+00 3.38884791e+00
3.46192600e+00 3.46465587e+00 3.46589524e+00 3.48941796e+00
3.49777406e+00 3.50272175e+00 3.50323335e+00 3.50520460e+00
3.50537170e+00 3.54059958e+00 3.54146909e+00 3.54178206e+00
3.73978525e+00 3.76281718e+00 3.76740398e+00 3.88989822e+00
3.96209159e+00 3.96430074e+00 3.97227560e+00 4.03151328e+00
4.04002505e+00 4.04125573e+00 4.17318582e+00 4.18214813e+00
4.19462092e+00 4.74095782e+00 4.74108679e+00 4.74116669e+00
4.74119955e+00 4.74122484e+00 4.74123708e+00 4.74124165e+00
4.74175341e+00 4.74253171e+00 4.74253718e+00 4.74280103e+00
4.74282263e+00 5.13352813e+00 5.14322750e+00 5.16069273e+00
5.16170098e+00 5.16210937e+00 5.16259191e+00 5.16268451e+00
5.16346874e+00 5.16372800e+00 5.16574159e+00 5.16705075e+00
5.16751350e+00 5.31849672e+00 5.35786855e+00 5.91365564e+00
5.92106876e+00 5.92677148e+00 5.96991355e+00 5.97007752e+00
5.97028849e+00 5.97559962e+00 5.97587770e+00 5.97610174e+00
6.00785788e+00 6.01262357e+00 6.01382289e+00 6.02622254e+00
6.02827917e+00 6.02828857e+00 6.02985000e+00 6.03216016e+00
6.04186691e+00 6.06408953e+00 6.06701607e+00 6.07089281e+00
6.08294553e+00 6.09486519e+00 6.10075132e+00 6.10079337e+00
6.10114306e+00 6.10204105e+00 6.10267896e+00 6.10273527e+00
6.10413759e+00 6.10444430e+00 6.10548804e+00 6.10656327e+00
6.10656567e+00 6.34607128e+00 6.37830961e+00 6.58846871e+00
6.58863861e+00 6.58885385e+00 6.59142648e+00 6.59187633e+00
6.59442537e+00 6.61696947e+00 6.61732320e+00 6.61866371e+00
6.62518616e+00 6.62725934e+00 6.62744259e+00 6.86493509e+00
6.86543384e+00 6.86605501e+00 6.86608141e+00 6.87518897e+00
6.87912350e+00 9.35455495e+00 1.06405134e+01 1.06517820e+01
1.06609294e+01 1.06799809e+01 1.06903349e+01 1.07935867e+01
1.08214750e+01 1.08360190e+01 1.11842555e+01 1.15467874e+01
1.15512968e+01 1.15613795e+01 1.15848517e+01 1.16763485e+01
1.16867783e+01 1.17046086e+01 1.33640606e+01 1.33649879e+01
1.33657132e+01 1.33731665e+01 1.33818840e+01 1.33878043e+01
1.33895900e+01 1.34064776e+01 1.34135517e+01]
nelec by numeric integration = [39.00000842 35.0000069 ]
CPU time for vxc 19.92 sec, wall time 2.57 sec
CPU time for vj and vk 10.42 sec, wall time 1.33 sec
E1 = -1241.4679467269534 Ecoul = 608.8214173021705 Exc = -43.344767725007735
Extra cycle E= -253.560805433844 delta_E= 1.31e-11 |g|= 8.3e-06 |ddm|= 6.77e-06
CPU time for scf_cycle 250.78 sec, wall time 60.80 sec
CPU time for SCF 251.52 sec, wall time 60.92 sec
converged SCF energy = -253.560805433844
Using Python 3.x
Wavefunction successfully saved to QMCPACK HDF5 Format
Use: "convert4qmc -pyscf FeCO6.h5" to generate QMCPACK input files

18
tests/molecules/LiH_dimer_ae_gms/CMakeLists.txt → tests/molecules/LiH_ae_gms/CMakeLists.txt
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@ -2,7 +2,7 @@
IF (NOT QMC_CUDA)
IF (NOT QMC_COMPLEX)
#
# LiH molecular dimer gaussian tests, all electron using Gamess
# LiH molecule gaussian tests, all electron using Gamess
# Energy from Gamess: E=-7.9873236457
#
# "kinetic" "7.991319 0.000066") # kinetic energy
@ -14,8 +14,8 @@ IF (NOT QMC_CUDA)
LIST(APPEND LIH_SHORT "totenergy" "-7.9873131 0.0009") # total energy
LIST(APPEND LIH_SHORT "eeenergy" "3.488823 0.00086") # e-e energy
LIST(APPEND LIH_SHORT "samples" "9600000 0.0") # samples
QMC_RUN_AND_CHECK(short-LiH_dimer_ae_gms-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_gms"
QMC_RUN_AND_CHECK(short-LiH_ae_gms-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_ae_gms"
vmc_short_noj
vmc_short_noj.in.xml
1 16
@ -27,8 +27,8 @@ IF (NOT QMC_CUDA)
LIST(APPEND LIH_LONG "totenergy" "-7.9873131 0.00052") # total energy
LIST(APPEND LIH_LONG "eeenergy" "3.488823 0.00027") # e-e energy
LIST(APPEND LIH_LONG "samples" "96000000 0.0") # samples
QMC_RUN_AND_CHECK(long-LiH_dimer_ae_qp-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_gms"
QMC_RUN_AND_CHECK(long-LiH_ae_qp-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_ae_gms"
vmc_long_noj
vmc_long_noj.in.xml
1 16
@ -43,7 +43,7 @@ IF (NOT QMC_CUDA)
if (add_tests)
SIMPLE_RUN_AND_CHECK(
short-LiH_dimer_ae-vmc_hf_noj_estimator_energydensity_voronoi
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_gms"
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_ae_gms"
vmc_noj_edens_vor_short.in.xml
4 4
check_stats.py -s 0 -q 'energydensity,EDvoronoi' -e 2 -c 2 -p vmc_noj_edens_vor_short -r qmc-ref/vmc_noj_edens_vor_short.s000.stat_ref_energydensity.dat
@ -51,7 +51,7 @@ IF (NOT QMC_CUDA)
SIMPLE_RUN_AND_CHECK(
long-LiH_dimer_ae-vmc_hf_noj_estimator_energydensity_voronoi
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_gms"
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_ae_gms"
vmc_noj_edens_vor_long.in.xml
4 4
check_stats.py -s 0 -q 'energydensity,EDvoronoi' -e 2 -c 2 -p vmc_noj_edens_vor_long -r qmc-ref/vmc_noj_edens_vor_long.s000.stat_ref_energydensity.dat
@ -59,9 +59,9 @@ IF (NOT QMC_CUDA)
endif()
ELSE()
MESSAGE_VERBOSE("Skipping LiH_dimer_ae tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
MESSAGE_VERBOSE("Skipping LiH_ae tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
ENDIF()
ELSE()
MESSAGE_VERBOSE("Skipping LiH_dimer_ae tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
MESSAGE_VERBOSE("Skipping LiH_ae tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
ENDIF()

0
tests/molecules/LiH_dimer_ae_gms/README → tests/molecules/LiH_ae_gms/README
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0
tests/molecules/LiH_dimer_ae_gms/gamess/c4q.in → tests/molecules/LiH_ae_gms/gamess/c4q.in
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0
tests/molecules/LiH_dimer_ae_gms/gamess/gms.inp → tests/molecules/LiH_ae_gms/gamess/gms.inp
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0
tests/molecules/LiH_dimer_ae_gms/gamess/gms.out → tests/molecules/LiH_ae_gms/gamess/gms.out
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0
tests/molecules/LiH_dimer_ae_gms/qmc-ref/qmc-ref_noj.in.xml → tests/molecules/LiH_ae_gms/qmc-ref/qmc-ref_noj.in.xml
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0
tests/molecules/LiH_dimer_ae_gms/qmc-ref/qmc-ref_noj.out → tests/molecules/LiH_ae_gms/qmc-ref/qmc-ref_noj.out
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0
tests/molecules/LiH_dimer_ae_gms/qmc-ref/qmc-ref_noj.s000.scalar.dat → tests/molecules/LiH_ae_gms/qmc-ref/qmc-ref_noj.s000.scalar.dat
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0
tests/molecules/LiH_dimer_ae_gms/qmc-ref/vmc_long_noj.out → tests/molecules/LiH_ae_gms/qmc-ref/vmc_long_noj.out
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0
tests/molecules/LiH_dimer_ae_gms/qmc-ref/vmc_long_noj.s000.scalar.dat → tests/molecules/LiH_ae_gms/qmc-ref/vmc_long_noj.s000.scalar.dat
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0
tests/molecules/LiH_dimer_ae_gms/qmc-ref/vmc_noj_edens_vor.in.xml → tests/molecules/LiH_ae_gms/qmc-ref/vmc_noj_edens_vor.in.xml
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0
tests/molecules/LiH_dimer_ae_gms/qmc-ref/vmc_noj_edens_vor_long.s000.stat_ref_energydensity.dat → tests/molecules/LiH_ae_gms/qmc-ref/vmc_noj_edens_vor_long.s000.stat_ref_energydensity.dat
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0
tests/molecules/LiH_dimer_ae_gms/qmc-ref/vmc_noj_edens_vor_ref.s000.stat_ref_energydensity.dat → tests/molecules/LiH_ae_gms/qmc-ref/vmc_noj_edens_vor_ref.s000.stat_ref_energydensity.dat
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0
tests/molecules/LiH_dimer_ae_gms/qmc-ref/vmc_noj_edens_vor_ref.s000.stat_trace_energydensity.dat → tests/molecules/LiH_ae_gms/qmc-ref/vmc_noj_edens_vor_ref.s000.stat_trace_energydensity.dat
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0
tests/molecules/LiH_dimer_ae_gms/qmc-ref/vmc_noj_edens_vor_short.s000.stat_ref_energydensity.dat → tests/molecules/LiH_ae_gms/qmc-ref/vmc_noj_edens_vor_short.s000.stat_ref_energydensity.dat
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0
tests/molecules/LiH_dimer_ae_gms/qmc-ref/vmc_short_noj.out → tests/molecules/LiH_ae_gms/qmc-ref/vmc_short_noj.out
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0
tests/molecules/LiH_dimer_ae_gms/qmc-ref/vmc_short_noj.s000.scalar.dat → tests/molecules/LiH_ae_gms/qmc-ref/vmc_short_noj.s000.scalar.dat
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0
tests/molecules/LiH_dimer_ae_gms/vmc_long_noj.in.xml → tests/molecules/LiH_ae_gms/vmc_long_noj.in.xml
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0
tests/molecules/LiH_dimer_ae_gms/vmc_noj_edens_vor_long.in.xml → tests/molecules/LiH_ae_gms/vmc_noj_edens_vor_long.in.xml
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0
tests/molecules/LiH_dimer_ae_gms/vmc_noj_edens_vor_short.in.xml → tests/molecules/LiH_ae_gms/vmc_noj_edens_vor_short.in.xml
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0
tests/molecules/LiH_dimer_ae_gms/vmc_short_noj.in.xml → tests/molecules/LiH_ae_gms/vmc_short_noj.in.xml
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14
tests/molecules/LiH_dimer_ae_pyscf/CMakeLists.txt → tests/molecules/LiH_ae_pyscf/CMakeLists.txt
View File

@ -2,7 +2,7 @@
IF (NOT QMC_CUDA)
IF (NOT QMC_COMPLEX)
#
# LiH molecular dimer gaussian tests, all electron using pyscf
# LiH molecule gaussian tests, all electron using pyscf
# Also check results for different number of mpi tasks and threads keeping total constant
# Energy from Pyscf: E=-7.9873236457148
#
@ -15,8 +15,8 @@ IF (NOT QMC_CUDA)
LIST(APPEND LIH_SHORT "totenergy" "-7.9873125 0.0006") # total energy
LIST(APPEND LIH_SHORT "eeenergy" "3.488827 0.00085") # e-e energy
LIST(APPEND LIH_SHORT "samples" "9600000 0.0") # samples
QMC_RUN_AND_CHECK(short-LiH_dimer_ae_pyscf-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_pyscf"
QMC_RUN_AND_CHECK(short-LiH_ae_pyscf-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_ae_pyscf"
vmc_short_noj
vmc_short_noj.in.xml
1 16
@ -28,8 +28,8 @@ IF (NOT QMC_CUDA)
LIST(APPEND LIH_LONG "totenergy" "-7.9873125 0.00024") # total energy
LIST(APPEND LIH_LONG "eeenergy" "3.488827 0.00029") # e-e energy
LIST(APPEND LIH_LONG "samples" "96000000 0.0") # samples
QMC_RUN_AND_CHECK(long-LiH_dimer_ae_pyscf-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_pyscf"
QMC_RUN_AND_CHECK(long-LiH_ae_pyscf-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_ae_pyscf"
vmc_long_noj
vmc_long_noj.in.xml
1 16
@ -39,9 +39,9 @@ IF (NOT QMC_CUDA)
ELSE()
MESSAGE_VERBOSE("Skipping LiH_dimer_ae tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
MESSAGE_VERBOSE("Skipping LiH_ae tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
ENDIF()
ELSE()
MESSAGE_VERBOSE("Skipping LiH_dimer_ae tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
MESSAGE_VERBOSE("Skipping LiH_ae tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
ENDIF()

BIN
tests/molecules/LiH_ae_pyscf/LiH-pyscf.h5 Normal file
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Binary file not shown.

2
tests/converter/test_HDF5_LiH_qp/gold.structure.xml → tests/molecules/LiH_ae_pyscf/LiH.structure.xml
View File

@ -13,7 +13,7 @@
</group>
<attrib name="position" datatype="posArray">
0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
0.0000000000e+00 0.0000000000e+00 3.0139239693e+00
0.0000000000e+00 0.0000000000e+00 3.0139239778e+00
</attrib>
<attrib name="ionid" datatype="stringArray">
Li H

0
tests/molecules/LiH_dimer_ae_pyscf/LiH.wfnoj.xml → tests/molecules/LiH_ae_pyscf/LiH.wfnoj.xml
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0
tests/molecules/LiH_dimer_ae_pyscf/pyscf/LiH.py → tests/molecules/LiH_ae_pyscf/pyscf/LiH.py
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495
tests/molecules/LiH_ae_pyscf/pyscf/LiH.pyscf.out Normal file
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@ -0,0 +1,495 @@
#INFO: **** input file is /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/molecules/LiH_dimer_ae_pyscf/pyscf/LiH.py ****
#! /usr/bin/env python3
# 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: uname_result(system='Linux', node='abenali', release='4.15.0-112-generic', version='#113-Ubuntu SMP Thu Jul 9 23:41:39 UTC 2020', machine='x86_64', processor='x86_64') Threads 8
Python 3.6.9 (default, Jul 17 2020, 12:50:27)
[GCC 8.4.0]
numpy 1.15.4 scipy 1.1.0
Date: Mon Aug 24 11:11:56 2020
PySCF version 1.6.4
PySCF path /home/abenali/Work/src/pyscf/pyscf
GIT ORIG_HEAD a75bcf7966f0e9c0a30c188cc2a7f0bdf268b5e8
GIT HEAD ref: refs/heads/master
GIT master branch a75bcf7966f0e9c0a30c188cc2a7f0bdf268b5e8
[CONFIG] conf_file None
[INPUT] verbose = 5
[INPUT] max_memory = 4000
[INPUT] num. atoms = 2
[INPUT] num. electrons = 4
[INPUT] charge = 0
[INPUT] spin (= nelec alpha-beta = 2S) = 0
[INPUT] symmetry False subgroup None
[INPUT] Mole.unit = bohr
[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: 0.21
******** <class 'pyscf.scf.rohf.ROHF'> ********
method = ROHF-RHF
initial guess = minao
damping factor = 0
level_shift factor = 0
DIIS = <class 'pyscf.scf.diis.CDIIS'>
diis_start_cycle = 1
diis_space = 8
SCF conv_tol = 1e-09
SCF conv_tol_grad = None
SCF max_cycles = 50
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = /home/abenali/Work/Development/QMCPACK-Benali/qmcpack/tests/molecules/LiH_dimer_ae_pyscf/pyscf/tmp7rn1_144
max_memory 4000 MB (current use 77 MB)
num. doubly occ = 2 num. singly occ = 0
Set gradient conv threshold to 3.16228e-05
cond(S) = 34686.946968836826
E1 = -12.124901491785954 Ecoul = 3.376598218070148
init E= -7.75292315726382
CPU time for initialize scf 3.84 sec, wall time 0.52 sec
HOMO = -0.301224937654695 LUMO = -0.0297565767236896
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]
E1 = -12.471108859920873 Ecoul = 3.496054045415586
cycle= 1 E= -7.9796746980533 delta_E= -0.227 |g|= 0.124 |ddm|= 0.402
CPU time for cycle= 1 0.70 sec, wall time 0.09 sec
HOMO = -0.289005252332681 LUMO = -0.00498294319932108
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]
E1 = -12.464502576552226 Ecoul = 3.4824282696962507
cycle= 2 E= -7.98669419040399 delta_E= -0.00702 |g|= 0.0228 |ddm|= 0.086
CPU time for cycle= 2 0.68 sec, wall time 0.09 sec
HOMO = -0.304634542299924 LUMO = -0.0036242439094175
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]
E1 = -12.469040473782771 Ecoul = 3.486428861912744
cycle= 3 E= -7.98723149541804 delta_E= -0.000537 |g|= 0.00626 |ddm|= 0.0329
CPU time for cycle= 3 0.71 sec, wall time 0.09 sec
HOMO = -0.302048625754721 LUMO = -0.00363425096288166
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]
E1 = -12.471568203952403 Ecoul = 3.4888679950436066
cycle= 4 E= -7.98732009245681 delta_E= -8.86e-05 |g|= 0.00121 |ddm|= 0.0133
CPU time for cycle= 4 0.69 sec, wall time 0.09 sec
HOMO = -0.301742378623423 LUMO = -0.00384499091626075
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]
E1 = -12.47162660866757 Ecoul = 3.4889228677020925
cycle= 5 E= -7.98732362451349 delta_E= -3.53e-06 |g|= 0.000135 |ddm|= 0.00253
CPU time for cycle= 5 0.69 sec, wall time 0.09 sec
HOMO = -0.30173809300716 LUMO = -0.00386815656559996
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]
E1 = -12.471527835366876 Ecoul = 3.4888240736175664
cycle= 6 E= -7.98732364529732 delta_E= -2.08e-08 |g|= 1.83e-05 |ddm|= 0.000516
CPU time for cycle= 6 0.69 sec, wall time 0.09 sec
HOMO = -0.301747398803782 LUMO = -0.00387159795787703
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]
E1 = -12.47152097900367 Ecoul = 3.488817216839982
cycle= 7 E= -7.9873236457117 delta_E= -4.14e-10 |g|= 1.8e-06 |ddm|= 7.78e-05
CPU time for cycle= 7 0.69 sec, wall time 0.09 sec
HOMO = -0.301746477924995 LUMO = -0.00387154264100301
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]
E1 = -12.471520601612204 Ecoul = 3.488816839445424
Extra cycle E= -7.98732364571479 delta_E= -3.09e-12 |g|= 5.04e-07 |ddm|= 4.16e-06
CPU time for scf_cycle 9.35 sec, wall time 1.25 sec
CPU time for SCF 9.35 sec, wall time 1.25 sec
converged SCF energy = -7.98732364571479
Using Python 3.x
Wavefunction successfully saved to QMCPACK HDF5 Format
Use: "convert4qmc -pyscf LiH.h5" to generate QMCPACK input files

0
tests/molecules/LiH_dimer_ae_pyscf/qmc-ref/qmc-ref.in.xml → tests/molecules/LiH_ae_pyscf/qmc-ref/qmc-ref.in.xml
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tests/molecules/LiH_dimer_ae_pyscf/qmc-ref/qmc-ref.out → tests/molecules/LiH_ae_pyscf/qmc-ref/qmc-ref.out
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tests/molecules/LiH_dimer_ae_pyscf/qmc-ref/qmc-ref.s000.scalar.dat → tests/molecules/LiH_ae_pyscf/qmc-ref/qmc-ref.s000.scalar.dat
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tests/molecules/LiH_dimer_ae_pyscf/qmc-ref/vmc_long_noj.s000.scalar.dat → tests/molecules/LiH_ae_pyscf/qmc-ref/vmc_long_noj.s000.scalar.dat
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tests/molecules/LiH_dimer_ae_pyscf/qmc-ref/vmc_short_noj.s000.scalar.dat → tests/molecules/LiH_ae_pyscf/qmc-ref/vmc_short_noj.s000.scalar.dat
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tests/molecules/LiH_dimer_ae_pyscf/vmc_long_noj.in.xml → tests/molecules/LiH_ae_pyscf/vmc_long_noj.in.xml
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tests/molecules/LiH_dimer_ae_pyscf/vmc_short_noj.in.xml → tests/molecules/LiH_ae_pyscf/vmc_short_noj.in.xml
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tests/molecules/LiH_ae_pyscf_UHF/CMakeLists.txt Normal file
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IF (NOT QMC_CUDA)
IF (NOT QMC_COMPLEX)
#
# LiH UHF molecule gaussian tests, all electron using pyscf
# Also check results for different number of mpi tasks and threads keeping total constant
# Energy from Pyscf: E=-7.98361527403875
#
# "kinetic" "7.991344 0.000065") # kinetic energy
# "totenergy" "-7.9873125 0.0000086 ") # total energy
# "eeenergy" "3.488827 0.000010") # e-e energy
# "samples" "80117760000 0.0") # samples
LIST(APPEND LIH_UHF_SHORT "kinetic" "7.991344 0.015") # kinetic energy
LIST(APPEND LIH_UHF_SHORT "totenergy" "-7.9873125 0.00062") # total energy
LIST(APPEND LIH_UHF_SHORT "eeenergy" "3.488827 0.00089") # e-e energy
LIST(APPEND LIH_UHF_SHORT "samples" "9600000 0.0") # samples
QMC_RUN_AND_CHECK(short-LiH_ae_uhf_pyscf-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_ae_pyscf_uhf"
vmc_short_noj
vmc_short_noj.in.xml
1 16
TRUE
0 LIH_UHF_SHORT # VMC
)
LIST(APPEND LIH_UHF_LONG "kinetic" "7.991344 0.0022") # kinetic energy
LIST(APPEND LIH_UHF_LONG "totenergy" "-7.9873125 0.000163") # total energy
LIST(APPEND LIH_UHF_LONG "eeenergy" "3.488827 0.00033") # e-e energy
LIST(APPEND LIH_UHF_LONG "samples" "96000000 0.0") # samples
QMC_RUN_AND_CHECK(long-LiH_ae_uhf_pyscf-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_ae_pyscf_uhf"
vmc_long_noj
vmc_long_noj.in.xml
1 16
TRUE
0 LIH_UHF_LONG # VMC
)
ELSE()
MESSAGE_VERBOSE("Skipping LiH_ae_uhf tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
ENDIF()
ELSE()
MESSAGE_VERBOSE("Skipping LiH_ae_uhf tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
ENDIF()

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tests/molecules/LiH_ae_pyscf_UHF/LiH.h5 Symbolic link
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../../converter/test_LiH_pyscf_UHF/LiH.h5

22
tests/molecules/LiH_ae_pyscf_UHF/LiH.qmc.in-wfj.xml Normal file
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<?xml version="1.0"?>
<simulation>
<project id="LiH" 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" checkpoint="-1">
<estimator name="LocalEnergy" hdf5="no"/>
<parameter name="walkers">1</parameter>
<parameter name="samplesperthread">1</parameter>
<parameter name="stepsbetweensamples">10</parameter>
<parameter name="substeps">5</parameter>
<parameter name="warmupSteps">20</parameter>
<parameter name="blocks">10</parameter>
<parameter name="timestep">0.5</parameter>
<parameter name="usedrift">no</parameter>
</qmc>
</simulation>

30
tests/molecules/LiH_ae_pyscf_UHF/LiH.structure.xml Normal file
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<?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>

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tests/molecules/LiH_ae_pyscf_UHF/LiH.wfnoj.xml Normal file
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<?xml version="1.0"?>
<qmcsystem>
<wavefunction name="psi0" target="e">
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" cuspCorrection="yes" href="../LiH.h5">
<slaterdeterminant>
<determinant id="updet" size="2" cuspInfo="../updet.cuspInfo.xml">
<occupation mode="ground"/>
<coefficient size="19" spindataset="0"/>
</determinant>
<determinant id="downdet" size="2" cuspInfo="../downdet.cuspInfo.xml">
<occupation mode="ground"/>
<coefficient size="19" spindataset="1"/>
</determinant>
</slaterdeterminant>
</determinantset>
</wavefunction>
</qmcsystem>

13
tests/molecules/LiH_ae_pyscf_UHF/downdet.cuspInfo.xml Normal file
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<?xml version="1.0"?>
<qmcsystem>
<sposet name="downdet">
<center num="0">
<orbital num="0" C="0.00000000000000e+00" sg="1.00000000000000e+00" rc="1.26730166210714e-01" a1="9.57153437496200e-01" a2="-3.00076592714714e+00" a3="4.48850336167659e-01" a4="3.12037777859702e-01" a5="-9.46845045149333e-01"/>
<orbital num="1" C="0.00000000000000e+00" sg="-1.00000000000000e+00" rc="1.32285787033686e-01" a1="-1.18417046226966e+00" a2="-2.86174034965201e+00" a3="-2.22654402887107e-02" a4="-1.52947463850901e-01" a5="-1.37854177837420e+00"/>
</center>
<center num="1">
<orbital num="0" C="0.00000000000000e+00" sg="1.00000000000000e+00" rc="1.05000000000000e-01" a1="-5.32059431828839e+00" a2="-7.90191079857712e-01" a3="-9.28032549813862e-01" a4="5.51262510963687e+01" a5="-2.74314417445964e+02"/>
<orbital num="1" C="0.00000000000000e+00" sg="1.00000000000000e+00" rc="1.05000000000000e-01" a1="-1.03898630254772e+00" a2="-1.14659232007849e+00" a3="-1.54256104825279e+00" a4="8.14201614452370e+01" a5="-4.04031563589618e+02"/>
</center>
</sposet>
</qmcsystem>

1
tests/molecules/LiH_ae_pyscf_UHF/pyscf/LiH.py Symbolic link
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../../../converter/test_LiH_pyscf_UHF/LiH.py

1
tests/molecules/LiH_ae_pyscf_UHF/pyscf/LiH.pyscf.out Symbolic link
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../../../converter/test_LiH_pyscf_UHF/LiH.pyscf.out

0
tests/molecules/LiH_dimer_ae_qp/qmc-ref/qmc-ref.in.xml → tests/molecules/LiH_ae_pyscf_UHF/qmc-ref/qmc-ref.in.xml
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300
tests/molecules/LiH_ae_pyscf_UHF/qmc-ref/qmc-ref.out Normal file
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Input file(s): qmc-ref.in.xml
=====================================================
QMCPACK 3.4.0
(c) Copyright 2003- QMCPACK developers
Please cite:
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
https://doi.org/10.1088/1361-648X/aab9c3
Git branch: HEAD
Last git commit: ea23ca60d73178e72bd4639677282e070a3be112
Last git commit date: Tue Jun 26 14:08:17 2018 -0500
Last git commit subject: New Converged Pyscf references for FeCO6
=====================================================
Global options
MPI Nodes = 256
MPI Nodes per group = 256
MPI Group ID = 0
OMP_NUM_THREADS = 64
Precision used in this calculation, see definitions in the manual:
Base precision = double
Full precision = double
Input XML = qmc-ref.in.xml
Project = qmc-ref
date = 2018-07-05 14:56:01 UTC
host = Q02-I6-J01.vesta.itd
Random Number
-------------
Offset for the random number seeds based on time: 385
Range of prime numbers to use as seeds over processors and threads = 2671-185299
Particle Set
------------
Name: ion0
All the species have the same mass 1
Particle set size: 2
Particle Set
------------
Name: e
All the species have the same mass 1
Particle set size: 4
Wavefunction setup:
-------------------
Name: psi0
LCAO: SoaAtomicBasisSet<MultiQuintic,1>
Distance table for similar particles (A-A):
source/target: e
Using structure-of-arrays (SoA) data layout
Distance computations use open boundary conditions in 3D.
Distance table for dissimilar particles (A-B):
source: ion0 target: e
Using structure-of-arrays (SoA) data layout
Distance computations use open boundary conditions in 3D.
Reading BasisSet from HDF5 file:../LiH-pyscf.h5
<input node="atomicBasisSet" name="gaussian" Morder="pyscf" angular="spherical" elementType="Li" normalized="no" basisType="Numerical" addSign="0" />
AO BasisSet for Li
Spherical Harmonics contain (-1)^m factor
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
Grid is created by the input paremters in h5
Using log grid ri = 1e-06 rf = 100 npts = 1001
R(n,l,m,s) 0 0 0 0
R(n,l,m,s) 1 0 0 0
R(n,l,m,s) 2 0 0 0
R(n,l,m,s) 3 0 0 0
R(n,l,m,s) 4 0 0 0
R(n,l,m,s) 5 0 0 0
R(n,l,m,s) 6 1 0 0
R(n,l,m,s) 7 1 0 0
R(n,l,m,s) 8 1 0 0
R(n,l,m,s) 9 1 0 0
R(n,l,m,s) 10 1 0 0
R(n,l,m,s) 11 2 0 0
R(n,l,m,s) 12 2 0 0
R(n,l,m,s) 13 2 0 0
R(n,l,m,s) 14 2 0 0
R(n,l,m,s) 15 3 0 0
R(n,l,m,s) 16 3 0 0
R(n,l,m,s) 17 3 0 0
R(n,l,m,s) 18 4 0 0
R(n,l,m,s) 19 4 0 0
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
Adding 1 spherical orbitals
Adding 1 spherical orbitals
Adding 1 spherical orbitals
Adding 1 spherical orbitals
Adding 1 spherical orbitals
Adding 1 spherical orbitals
Adding 3 spherical orbitals
Adding 3 spherical orbitals
Adding 3 spherical orbitals
Adding 3 spherical orbitals
Adding 3 spherical orbitals
Adding 5 spherical orbitals
Adding 5 spherical orbitals
Adding 5 spherical orbitals
Adding 5 spherical orbitals
Adding 7 spherical orbitals
Adding 7 spherical orbitals
Adding 7 spherical orbitals
Adding 9 spherical orbitals
Adding 9 spherical orbitals
Maximum Angular Momentum = 4
Number of Radial functors = 20
Basis size = 80
<input node="atomicBasisSet" name="gaussian" Morder="pyscf" angular="spherical" elementType="H" normalized="no" basisType="Numerical" addSign="0" />
AO BasisSet for H
Spherical Harmonics contain (-1)^m factor
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
Grid is created by the input paremters in h5
Using log grid ri = 1e-06 rf = 100 npts = 1001
R(n,l,m,s) 0 0 0 0
R(n,l,m,s) 1 0 0 0
R(n,l,m,s) 2 0 0 0
R(n,l,m,s) 3 0 0 0
R(n,l,m,s) 4 0 0 0
R(n,l,m,s) 5 1 0 0
R(n,l,m,s) 6 1 0 0
R(n,l,m,s) 7 1 0 0
R(n,l,m,s) 8 1 0 0
R(n,l,m,s) 9 2 0 0
R(n,l,m,s) 10 2 0 0
R(n,l,m,s) 11 2 0 0
R(n,l,m,s) 12 3 0 0
R(n,l,m,s) 13 3 0 0
R(n,l,m,s) 14 4 0 0
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
Adding 1 spherical orbitals
Adding 1 spherical orbitals
Adding 1 spherical orbitals
Adding 1 spherical orbitals
Adding 1 spherical orbitals
Adding 3 spherical orbitals
Adding 3 spherical orbitals
Adding 3 spherical orbitals
Adding 3 spherical orbitals
Adding 5 spherical orbitals
Adding 5 spherical orbitals
Adding 5 spherical orbitals
Adding 7 spherical orbitals
Adding 7 spherical orbitals
Adding 9 spherical orbitals
Maximum Angular Momentum = 4
Number of Radial functors = 15
Basis size = 55
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
Building SPOSet '' with '' basis set.
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
Building SPOSet '' with '' basis set.
Creating a determinant updet group=0 sposet=updet
Reusing a SPO set updet
Using DiracDeterminantBase
Creating a determinant downdet group=1 sposet=downdet
Reusing a SPO set downdet
Using DiracDeterminantBase
FermionWF = SlaterDet
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
Distance table for similar particles (A-A):
source/target: ion0
Using structure-of-arrays (SoA) data layout
Distance computations use open boundary conditions in 3D.
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named IonIon
QMCHamiltonian::addOperator IonElec to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named IonElec
QMCHamiltonian::add2WalkerProperty added
4 to P::PropertyList
0 to P::Collectables
starting Index of the observables in P::PropertyList = 9
ParticleSetPool::randomize
<init source="ion0" target="e">
</init>
Initialization Execution time = 1.378 secs
=========================================================
Summary of QMC systems
=========================================================
ParticleSetPool has:
ParticleSet e : 0 2 4
4
u -4.3693631240e-01 2.6787716892e-01 1.0912041607e+00
u -8.8219630747e-03 1.2021171689e+00 9.0744278978e-02
d -5.3707144971e-01 9.8416737519e-01 4.4313302129e-01
d -2.3417713910e-01 9.7558952904e-01 2.3455048149e+00
ParticleSet ion0 : 0 1 2
2
Li 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
H 0.0000000000e+00 0.0000000000e+00 3.0139239778e+00
Hamiltonian h0
Kinetic Kinetic energy
ElecElec CoulombAA source/target e
IonIon CoulombAA source/target ion0
IonElec CoulombAB source=ion0
=========================================================
Start VMCSingleOMP
File Root qmc-ref.s000 append = no
=========================================================
Adding 64 walkers to 0 existing sets
Total number of walkers: 1.6384000000e+04
Total weight: 1.6384000000e+04
Resetting Properties of the walkers 1 x 13
<vmc function="put">
qmc_counter=0 my_counter=0
time step = 1.0000000000e-01
blocks = 200
steps = 30000
substeps = 3
current = 0
target samples = 1.6000000000e+05
walkers/mpi = 64
stepsbetweensamples = -2931
<parameter name="blocks" condition="int">200</parameter>
<parameter name="blocks_between_recompute" condition="int">0</parameter>
<parameter name="check_properties" condition="int">100</parameter>
<parameter name="checkproperties" condition="int">100</parameter>
<parameter name="current" condition="int">0</parameter>
<parameter name="dmcwalkersperthread" condition="real">1.0000000000e+01</parameter>
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">-2931</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">-2931</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">1.6000000000e+05</parameter>
<parameter name="samplesperthread" condition="real">1.0000000000e+01</parameter>
<parameter name="steps" condition="int">30000</parameter>
<parameter name="stepsbetweensamples" condition="int">-2931</parameter>
<parameter name="store_configs" condition="int">0</parameter>
<parameter name="storeconfigs" condition="int">0</parameter>
<parameter name="sub_steps" condition="int">3</parameter>
<parameter name="substeps" condition="int">3</parameter>
<parameter name="tau" condition="au">1.0000000000e-01</parameter>
<parameter name="time_step" condition="au">1.0000000000e-01</parameter>
<parameter name="timestep" condition="au">1.0000000000e-01</parameter>
<parameter name="use_drift" condition="string">yes</parameter>
<parameter name="usedrift" condition="string">yes</parameter>
<parameter name="walkers" condition="int">64</parameter>
<parameter name="warmup_steps" condition="int">50</parameter>
<parameter name="warmupsteps" condition="int">50</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
</vmc>
Adding a default LocalEnergyEstimator for the MainEstimator
CloneManager::makeClones makes 64 clones for W/Psi/H.
Cloning methods for both Psi and H are used
===== Memory Usage before cloning =====
Allocated heap: 19.10 MB, avail. heap: 16236.88 MB
Allocated stack: 0.02 MB, avail. stack: 16236.88 MB
==================================================
===== Memory Usage after cloning =====
Allocated heap: 1032.00 MB, avail. heap: 15223.98 MB
Allocated stack: 0.02 MB, avail. stack: 15223.98 MB
==================================================
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =163840
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
===== Memory Usage after the buffer registration =====
Allocated heap: 1032.00 MB, avail. heap: 15223.98 MB
Allocated stack: 0.02 MB, avail. stack: 15223.98 MB
==================================================
Anonymous Buffer size per walker : 768 Bytes.
MEMORY increase 0 MB VMCSingleOMP::resetRun

164
tests/molecules/LiH_ae_pyscf_UHF/qmc-ref/qmc-ref.s000.scalar.dat Normal file
View File

@ -0,0 +1,164 @@
# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon IonElec BlockWeight BlockCPU AcceptRatio
0 -7.9872303488e+00 6.6050230294e+01 -1.5979766471e+01 7.9925361225e+00 3.4890374963e+00 9.9538011645e-01 -2.0464184084e+01 4.9152000000e+08 4.3536170143e+01 8.6409386851e-01
1 -7.9872869027e+00 6.6609987553e+01 -1.5978821353e+01 7.9915344507e+00 3.4887433424e+00 9.9538011645e-01 -2.0462944812e+01 4.9152000000e+08 4.3531415481e+01 8.6409404178e-01
2 -7.9874213834e+00 6.7383069543e+01 -1.5978855166e+01 7.9914337829e+00 3.4885486445e+00 9.9538011645e-01 -2.0462783927e+01 4.9152000000e+08 4.3531567921e+01 8.6409938846e-01
3 -7.9873242777e+00 6.6717132661e+01 -1.5978137067e+01 7.9908127897e+00 3.4887950194e+00 9.9538011645e-01 -2.0462312203e+01 4.9152000000e+08 4.3531463963e+01 8.6409776900e-01
4 -7.9872659898e+00 6.6348290703e+01 -1.5977092913e+01 7.9898269229e+00 3.4886829874e+00 9.9538011645e-01 -2.0461156017e+01 4.9152000000e+08 4.3531537342e+01 8.6410312975e-01
5 -7.9872095905e+00 6.6162474245e+01 -1.5979525185e+01 7.9923155949e+00 3.4889290233e+00 9.9538011645e-01 -2.0463834325e+01 4.9152000000e+08 4.3531718908e+01 8.6409479811e-01
6 -7.9874359080e+00 6.6175486867e+01 -1.5980269815e+01 7.9928339067e+00 3.4890662352e+00 9.9538011645e-01 -2.0464716166e+01 4.9152000000e+08 4.3531384809e+01 8.6408558027e-01
7 -7.9873858752e+00 6.6597629744e+01 -1.5978260325e+01 7.9908744495e+00 3.4886907199e+00 9.9538011645e-01 -2.0462331161e+01 4.9152000000e+08 4.3531547038e+01 8.6409784105e-01
8 -7.9873012192e+00 6.6345347192e+01 -1.5977868203e+01 7.9905669839e+00 3.4886201718e+00 9.9538011645e-01 -2.0461868491e+01 4.9152000000e+08 4.3531813664e+01 8.6409884745e-01
9 -7.9873377331e+00 6.6070324701e+01 -1.5979254663e+01 7.9919169300e+00 3.4886911431e+00 9.9538011645e-01 -2.0463325923e+01 4.9152000000e+08 4.3531523228e+01 8.6409456635e-01
10 -7.9871940348e+00 6.6026867395e+01 -1.5978323796e+01 7.9911297612e+00 3.4889165136e+00 9.9538011645e-01 -2.0462620426e+01 4.9152000000e+08 4.3531693830e+01 8.6409513601e-01
11 -7.9873749184e+00 6.6468552561e+01 -1.5979043512e+01 7.9916685941e+00 3.4887271713e+00 9.9538011645e-01 -2.0463150800e+01 4.9152000000e+08 4.3531328093e+01 8.6408174828e-01
12 -7.9873138785e+00 6.6188349226e+01 -1.5978513183e+01 7.9911993047e+00 3.4887541893e+00 9.9538011645e-01 -2.0462647489e+01 4.9152000000e+08 4.3531533582e+01 8.6410330336e-01
13 -7.9873380516e+00 6.6350568611e+01 -1.5978082513e+01 7.9907444612e+00 3.4887422007e+00 9.9538011645e-01 -2.0462204830e+01 4.9152000000e+08 4.3531579068e+01 8.6409606900e-01
14 -7.9874054566e+00 6.6443444118e+01 -1.5977681433e+01 7.9902759762e+00 3.4888139881e+00 9.9538011645e-01 -2.0461875537e+01 4.9152000000e+08 4.3531791858e+01 8.6409439731e-01
15 -7.9872876647e+00 6.6419373088e+01 -1.5979925906e+01 7.9926382409e+00 3.4888442958e+00 9.9538011645e-01 -2.0464150318e+01 4.9152000000e+08 4.3531609386e+01 8.6408953417e-01
16 -7.9871440630e+00 6.6235980938e+01 -1.5978657244e+01 7.9915131813e+00 3.4887947580e+00 9.9538011645e-01 -2.0462832119e+01 4.9152000000e+08 4.3531484793e+01 8.6409953512e-01
17 -7.9872014565e+00 6.6134929422e+01 -1.5979195328e+01 7.9919938718e+00 3.4888559765e+00 9.9538011645e-01 -2.0463431421e+01 4.9152000000e+08 4.3531768753e+01 8.6409474284e-01
18 -7.9873516492e+00 6.6820323739e+01 -1.5977789978e+01 7.9904383290e+00 3.4888938576e+00 9.9538011645e-01 -2.0462063952e+01 4.9152000000e+08 4.3531580528e+01 8.6409792413e-01
19 -7.9873578637e+00 6.6570413267e+01 -1.5977151761e+01 7.9897938970e+00 3.4886510651e+00 9.9538011645e-01 -2.0461182942e+01 4.9152000000e+08 4.3531466795e+01 8.6410831824e-01
20 -7.9873046627e+00 6.6499043288e+01 -1.5978950072e+01 7.9916454095e+00 3.4888663886e+00 9.9538011645e-01 -2.0463196577e+01 4.9152000000e+08 4.3531471031e+01 8.6408966234e-01
21 -7.9871936721e+00 6.6242707136e+01 -1.5978677926e+01 7.9914842536e+00 3.4886880123e+00 9.9538011645e-01 -2.0462746054e+01 4.9152000000e+08 4.3531706605e+01 8.6409240960e-01
22 -7.9874205523e+00 7.2251950595e+01 -1.5977550394e+01 7.9901298414e+00 3.4888423917e+00 9.9538011645e-01 -2.0461772902e+01 4.9152000000e+08 4.3531611872e+01 8.6410474294e-01
23 -7.9872869000e+00 6.6322210200e+01 -1.5978698509e+01 7.9914116087e+00 3.4888574829e+00 9.9538011645e-01 -2.0462936108e+01 4.9152000000e+08 4.3531518764e+01 8.6409499173e-01
24 -7.9872159858e+00 6.6314835285e+01 -1.5978103875e+01 7.9908878889e+00 3.4886910634e+00 9.9538011645e-01 -2.0462175055e+01 4.9152000000e+08 4.3531624579e+01 8.6410043725e-01
25 -7.9876392645e+00 7.2839898864e+01 -1.5978694767e+01 7.9910555024e+00 3.4886927741e+00 9.9538011645e-01 -2.0462767657e+01 4.9152000000e+08 4.3531608769e+01 8.6409154477e-01
26 -7.9870472465e+00 6.6784750751e+01 -1.5978606997e+01 7.9915597501e+00 3.4889694844e+00 9.9538011645e-01 -2.0462956597e+01 4.9152000000e+08 4.3531295891e+01 8.6408818749e-01
27 -7.9873386827e+00 6.6660615102e+01 -1.5979033454e+01 7.9916947714e+00 3.4888952330e+00 9.9538011645e-01 -2.0463308804e+01 4.9152000000e+08 4.3531446145e+01 8.6408970049e-01
28 -7.9874235833e+00 6.8986114320e+01 -1.5977687306e+01 7.9902637228e+00 3.4887352026e+00 9.9538011645e-01 -2.0461802625e+01 4.9152000000e+08 4.3531577671e+01 8.6410175103e-01
29 -7.9872278983e+00 6.6444734293e+01 -1.5977469872e+01 7.9902419735e+00 3.4886878752e+00 9.9538011645e-01 -2.0461537863e+01 4.9152000000e+08 4.3531667299e+01 8.6411321564e-01
30 -7.9873537504e+00 6.6732290093e+01 -1.5978779049e+01 7.9914252990e+00 3.4890272152e+00 9.9538011645e-01 -2.0463186381e+01 4.9152000000e+08 4.3531396595e+01 8.6408193003e-01
31 -7.9875219196e+00 6.7957230330e+01 -1.5979781529e+01 7.9922596095e+00 3.4890004335e+00 9.9538011645e-01 -2.0464162079e+01 4.9152000000e+08 4.3531639757e+01 8.6408902842e-01
32 -7.9872079850e+00 6.6086181671e+01 -1.5978424470e+01 7.9912164849e+00 3.4887995811e+00 9.9538011645e-01 -2.0462604167e+01 4.9152000000e+08 4.3531616350e+01 8.6409033017e-01
33 -7.9872347014e+00 6.6286953771e+01 -1.5978035969e+01 7.9908012674e+00 3.4886430314e+00 9.9538011645e-01 -2.0462059117e+01 4.9152000000e+08 4.3531294330e+01 8.6409304657e-01
34 -7.9872999042e+00 6.6233021086e+01 -1.5978914652e+01 7.9916147480e+00 3.4888486686e+00 9.9538011645e-01 -2.0463143437e+01 4.9152000000e+08 4.3531687079e+01 8.6409672224e-01
35 -7.9871820681e+00 6.6159662798e+01 -1.5978401820e+01 7.9912197521e+00 3.4890414044e+00 9.9538011645e-01 -2.0462823341e+01 4.9152000000e+08 4.3531465923e+01 8.6409819183e-01
36 -7.9873295975e+00 6.6312782085e+01 -1.5978668285e+01 7.9913386874e+00 3.4888127763e+00 9.9538011645e-01 -2.0462861178e+01 4.9152000000e+08 4.3531465158e+01 8.6408569760e-01
37 -7.9874371167e+00 6.6774192550e+01 -1.5977864635e+01 7.9904275179e+00 3.4888354811e+00 9.9538011645e-01 -2.0462080232e+01 4.9152000000e+08 4.3531298804e+01 8.6409728224e-01
38 -7.9873522131e+00 6.6494571600e+01 -1.5978335573e+01 7.9909833599e+00 3.4886752338e+00 9.9538011645e-01 -2.0462390923e+01 4.9152000000e+08 4.3531663309e+01 8.6409916501e-01
39 -7.9872848255e+00 6.6371676840e+01 -1.5978275243e+01 7.9909904175e+00 3.4889747558e+00 9.9538011645e-01 -2.0462630115e+01 4.9152000000e+08 4.3531860424e+01 8.6410590837e-01
40 -7.9874125029e+00 6.6191330220e+01 -1.5978843710e+01 7.9914312075e+00 3.4889489305e+00 9.9538011645e-01 -2.0463172757e+01 4.9152000000e+08 4.3531392286e+01 8.6409910177e-01
41 -7.9873152276e+00 6.6395741580e+01 -1.5979396487e+01 7.9920812598e+00 3.4887788783e+00 9.9538011645e-01 -2.0463555482e+01 4.9152000000e+08 4.3531382814e+01 8.6409015791e-01
42 -7.9873104321e+00 6.6574877609e+01 -1.5978159502e+01 7.9908490703e+00 3.4888704546e+00 9.9538011645e-01 -2.0462410074e+01 4.9152000000e+08 4.3531636933e+01 8.6410418549e-01
43 -7.9872815868e+00 6.6143453812e+01 -1.5980577471e+01 7.9932958841e+00 3.4888471657e+00 9.9538011645e-01 -2.0464804753e+01 4.9152000000e+08 4.3531630990e+01 8.6407905290e-01
44 -7.9873114674e+00 6.6861394165e+01 -1.5978084257e+01 7.9907727894e+00 3.4889710642e+00 9.9538011645e-01 -2.0462435437e+01 4.9152000000e+08 4.3531344383e+01 8.6409711473e-01
45 -7.9874207106e+00 6.6899299245e+01 -1.5979369537e+01 7.9919488268e+00 3.4887860340e+00 9.9538011645e-01 -2.0463535688e+01 4.9152000000e+08 4.3531615007e+01 8.6409393260e-01
46 -7.9872797489e+00 6.6282760607e+01 -1.5978124505e+01 7.9908447557e+00 3.4888931121e+00 9.9538011645e-01 -2.0462397733e+01 4.9152000000e+08 4.3531709482e+01 8.6410612691e-01
47 -7.9874390277e+00 6.7105554516e+01 -1.5977769368e+01 7.9903303404e+00 3.4886891688e+00 9.9538011645e-01 -2.0461838653e+01 4.9152000000e+08 4.3531538375e+01 8.6409814284e-01
48 -7.9871803384e+00 6.6087037822e+01 -1.5979542700e+01 7.9923623612e+00 3.4887173124e+00 9.9538011645e-01 -2.0463640128e+01 4.9152000000e+08 4.3531527428e+01 8.6408605652e-01
49 -7.9874248370e+00 6.6866651762e+01 -1.5979115111e+01 7.9916902738e+00 3.4889071731e+00 9.9538011645e-01 -2.0463402400e+01 4.9152000000e+08 4.3531780581e+01 8.6409566566e-01
50 -7.9875215721e+00 6.6548311135e+01 -1.5979130554e+01 7.9916089819e+00 3.4887445279e+00 9.9538011645e-01 -2.0463255198e+01 4.9152000000e+08 4.3531310379e+01 8.6409488576e-01
51 -7.9871897485e+00 6.6092544555e+01 -1.5979408346e+01 7.9922185971e+00 3.4889454629e+00 9.9538011645e-01 -2.0463733925e+01 4.9152000000e+08 4.3531587896e+01 8.6410424262e-01
52 -7.9873517091e+00 6.6341919546e+01 -1.5977974469e+01 7.9906227597e+00 3.4887308986e+00 9.9538011645e-01 -2.0462085484e+01 4.9152000000e+08 4.3531495964e+01 8.6409449734e-01
53 -7.9872706226e+00 6.5955312048e+01 -1.5978823179e+01 7.9915525566e+00 3.4887722437e+00 9.9538011645e-01 -2.0462975539e+01 4.9152000000e+08 4.3531482881e+01 8.6409121450e-01
54 -7.9872913334e+00 6.6104248509e+01 -1.5978576916e+01 7.9912855821e+00 3.4888223802e+00 9.9538011645e-01 -2.0462779412e+01 4.9152000000e+08 4.3531763057e+01 8.6410059713e-01
55 -7.9873142477e+00 6.7062124267e+01 -1.5979597177e+01 7.9922829294e+00 3.4888347515e+00 9.9538011645e-01 -2.0463812045e+01 4.9152000000e+08 4.3531344333e+01 8.6409198812e-01
56 -7.9872875789e+00 6.6340117100e+01 -1.5980121613e+01 7.9928340344e+00 3.4891455846e+00 9.9538011645e-01 -2.0464647314e+01 4.9152000000e+08 4.3531524304e+01 8.6408255836e-01
57 -7.9871378092e+00 6.6110774403e+01 -1.5978709547e+01 7.9915717375e+00 3.4888797140e+00 9.9538011645e-01 -2.0462969377e+01 4.9152000000e+08 4.3531544798e+01 8.6408904317e-01
58 -7.9872599917e+00 6.6168637733e+01 -1.5977010712e+01 7.9897507202e+00 3.4886235292e+00 9.9538011645e-01 -2.0461014358e+01 4.9152000000e+08 4.3531380561e+01 8.6409574161e-01
59 -7.9871677007e+00 6.6174305413e+01 -1.5979711045e+01 7.9925433446e+00 3.4891347078e+00 9.9538011645e-01 -2.0464225870e+01 4.9152000000e+08 4.3531562703e+01 8.6409954410e-01
60 -7.9870473651e+00 6.5971044364e+01 -1.5979550595e+01 7.9925032298e+00 3.4888231643e+00 9.9538011645e-01 -2.0463753876e+01 4.9152000000e+08 4.3531431022e+01 8.6409019589e-01
61 -7.9873968838e+00 6.8693914704e+01 -1.5978584824e+01 7.9911879401e+00 3.4890068708e+00 9.9538011645e-01 -2.0462971811e+01 4.9152000000e+08 4.3531511708e+01 8.6410507541e-01
62 -7.9873884606e+00 6.7918576734e+01 -1.5978971025e+01 7.9915825639e+00 3.4889266841e+00 9.9538011645e-01 -2.0463277825e+01 4.9152000000e+08 4.3531809429e+01 8.6409875692e-01
63 -7.9872844628e+00 6.6314469766e+01 -1.5978164311e+01 7.9908798485e+00 3.4888184153e+00 9.9538011645e-01 -2.0462362843e+01 4.9152000000e+08 4.3531658407e+01 8.6410594482e-01
64 -7.9873157382e+00 6.6142617267e+01 -1.5979180153e+01 7.9918644153e+00 3.4887345500e+00 9.9538011645e-01 -2.0463294820e+01 4.9152000000e+08 4.3531335789e+01 8.6410326369e-01
65 -7.9874347250e+00 6.6250991726e+01 -1.5978024403e+01 7.9905896782e+00 3.4886589345e+00 9.9538011645e-01 -2.0462063454e+01 4.9152000000e+08 4.3531209796e+01 8.6408939226e-01
66 -7.9873963564e+00 6.8785554096e+01 -1.5979364723e+01 7.9919683664e+00 3.4888068025e+00 9.9538011645e-01 -2.0463551642e+01 4.9152000000e+08 4.3531463577e+01 8.6409561395e-01
67 -7.9873552824e+00 6.6346721622e+01 -1.5978447967e+01 7.9910926848e+00 3.4886646292e+00 9.9538011645e-01 -2.0462492713e+01 4.9152000000e+08 4.3531203228e+01 8.6410055050e-01
68 -7.9872268282e+00 6.6080006386e+01 -1.5980043106e+01 7.9928162780e+00 3.4888838849e+00 9.9538011645e-01 -2.0464307108e+01 4.9152000000e+08 4.3531564586e+01 8.6409322866e-01
69 -7.9873528896e+00 6.6574175060e+01 -1.5978375192e+01 7.9910223025e+00 3.4888769062e+00 9.9538011645e-01 -2.0462632215e+01 4.9152000000e+08 4.3531402242e+01 8.6409953681e-01
70 -7.9873564984e+00 6.7094698825e+01 -1.5979398663e+01 7.9920421646e+00 3.4889631793e+00 9.9538011645e-01 -2.0463741959e+01 4.9152000000e+08 4.3531532518e+01 8.6409367981e-01
71 -7.9872811968e+00 6.6169327512e+01 -1.5978466160e+01 7.9911849633e+00 3.4888265711e+00 9.9538011645e-01 -2.0462672848e+01 4.9152000000e+08 4.3531742439e+01 8.6409611460e-01
72 -7.9871880148e+00 6.6312120964e+01 -1.5977974338e+01 7.9907863234e+00 3.4890771765e+00 9.9538011645e-01 -2.0462431631e+01 4.9152000000e+08 4.3531448107e+01 8.6408773634e-01
73 -7.9874374195e+00 6.6489420870e+01 -1.5980830737e+01 7.9933933177e+00 3.4889602904e+00 9.9538011645e-01 -2.0465171144e+01 4.9152000000e+08 4.3531646419e+01 8.6409230584e-01
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156 -7.9872544872e+00 6.6229459195e+01 -1.5979498098e+01 7.9922436113e+00 3.4889383620e+00 9.9538011645e-01 -2.0463816577e+01 4.9152000000e+08 4.3531656101e+01 8.6408965929e-01
157 -7.9873131443e+00 6.6438570403e+01 -1.5977499651e+01 7.9901865065e+00 3.4890066953e+00 9.9538011645e-01 -2.0461886463e+01 4.9152000000e+08 4.3531442296e+01 8.6408970184e-01
158 -7.9871862774e+00 6.6310236202e+01 -1.5978310764e+01 7.9911244862e+00 3.4889113535e+00 9.9538011645e-01 -2.0462602234e+01 4.9152000000e+08 4.3531716179e+01 8.6408879123e-01
159 -7.9873504267e+00 6.6135951740e+01 -1.5978971689e+01 7.9916212620e+00 3.4888232826e+00 9.9538011645e-01 -2.0463175088e+01 4.9152000000e+08 4.3531582183e+01 8.6409819607e-01
160 -7.9874857089e+00 6.6829312565e+01 -1.5977919899e+01 7.9904341904e+00 3.4887038896e+00 9.9538011645e-01 -2.0462003905e+01 4.9152000000e+08 4.3531637045e+01 8.6410052287e-01
161 -7.9874360874e+00 6.6423152544e+01 -1.5977793759e+01 7.9903576719e+00 3.4886419931e+00 9.9538011645e-01 -2.0461815869e+01 4.9152000000e+08 4.3531561373e+01 8.6409777747e-01
162 -7.9872639739e+00 6.6563742034e+01 -1.5978336969e+01 7.9910729949e+00 3.4889015080e+00 9.9538011645e-01 -2.0462618593e+01 4.9152000000e+08 4.3531726219e+01 8.6409694604e-01

279
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Input file(s): ../vmc_long_noj.in.xml
=====================================================
QMCPACK 3.9.9
(c) Copyright 2003- QMCPACK developers
Please cite:
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
https://doi.org/10.1088/1361-648X/aab9c3
Git branch: LCAO-UHF-hdf5
Last git commit: 87a30d69c8dfe0e0a183c23245db83c228d89f4a-dirty
Last git commit date: Tue Aug 18 11:20:51 2020 -0400
Last git commit subject: Merge pull request #2640 from markdewing/update_check_scalar
=====================================================
Global options
Total number of MPI ranks = 1
Number of MPI groups = 1
MPI group ID = 0
Number of ranks in group = 1
MPI ranks per node = 1
OMP 1st level threads = 16
OMP nested threading disabled or only 1 thread on the 2nd level
Precision used in this calculation, see definitions in the manual:
Base precision = double
Full precision = double
Structure-of-arrays (SoA) optimization enabled
Input XML = ../vmc_long_noj.in.xml
Project = vmc_long_noj
date = 2020-08-24 22:12:44 CDT
host = abenali
Random Number
-------------
Offset for the random number seeds based on time: 428
Range of prime numbers to use as seeds over processors and threads = 2999-3137
Particle Set
------------
Name: ion0
All the species have the same mass 1
Particle set size: 2
Particle Set
------------
Name: e
All the species have the same mass 1
Particle set size: 4
Wavefunction setup:
-------------------
Name: psi0
LCAO: SoaAtomicBasisSet<MultiQuintic,1>
Reading BasisSet from HDF5 file:../LiH.h5
<input node="atomicBasisSet" name="cc-pvdz" expandYlm="pyscf" angular="spherical" elementType="Li" normalized="no" type="Numerical" expM="0" />
AO BasisSet for Li
Spherical Harmonics contain (-1)^m factor
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
Grid is created by the input paremters in h5
Using log grid ri = 1e-06 rf = 100 npts = 1001
R(n,l,m,s) 0 0 0 0
R(n,l,m,s) 1 0 0 0
R(n,l,m,s) 2 0 0 0
R(n,l,m,s) 3 1 0 0
R(n,l,m,s) 4 1 0 0
R(n,l,m,s) 5 2 0 0
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
Adding 1 spherical orbitals
Adding 1 spherical orbitals
Adding 1 spherical orbitals
Adding 3 spherical orbitals
Adding 3 spherical orbitals
Adding 5 spherical orbitals
Setting cutoff radius 484069
Maximum Angular Momentum = 2
Number of Radial functors = 6
Basis size = 14
<input node="atomicBasisSet" name="cc-pvdz" expandYlm="pyscf" angular="spherical" elementType="H" normalized="no" type="Numerical" expM="0" />
AO BasisSet for H
Spherical Harmonics contain (-1)^m factor
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
Grid is created by the input paremters in h5
Using log grid ri = 1e-06 rf = 100 npts = 1001
R(n,l,m,s) 0 0 0 0
R(n,l,m,s) 1 0 0 0
R(n,l,m,s) 2 1 0 0
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
Adding 1 spherical orbitals
Adding 1 spherical orbitals
Adding 3 spherical orbitals
Setting cutoff radius 1197.99
Maximum Angular Momentum = 1
Number of Radial functors = 3
Basis size = 5
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
Building SPOSet '' with '' basis set.
Reading cusp info from : ../updet.cuspInfo.xml
Found precomputed cusp data for spo set: updet
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
Building SPOSet '' with '' basis set.
Reading cusp info from : ../downdet.cuspInfo.xml
Found precomputed cusp data for spo set: downdet
Creating a determinant updet group=0 sposet=updet
Reusing a SPO set updet
Setting delay_rank by default!
Using rank-1 Sherman-Morrison Fahy update (SM1)
Using DiracDeterminant with DelayedUpdate engine
Creating a determinant downdet group=1 sposet=downdet
Reusing a SPO set downdet
Setting delay_rank by default!
Using rank-1 Sherman-Morrison Fahy update (SM1)
Using DiracDeterminant with DelayedUpdate engine
Added a fermionic WaveFunctionComponent SlaterDet
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named IonIon
QMCHamiltonian::addOperator IonElec to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named IonElec
QMCHamiltonian::add2WalkerProperty added
4 to P::PropertyList
0 to P::Collectables
starting Index of the observables in P::PropertyList = 9
ParticleSetPool::randomize 1 ParticleSet.
<init source="ion0" target="e">
</init>
Initialization Execution time = 0.1589 secs
=========================================================
Summary of QMC systems
=========================================================
ParticleSetPool has:
ParticleSet 'e' contains 4 particles : u(2) d(2)
u 3.7255284748e-01 3.1109428728e-01 -1.1035500710e+00
u 1.5614175962e-01 -9.8171748461e-01 6.8209132112e-01
d 5.5808192513e-01 -1.0214458920e+00 -3.1399186860e-01
d -1.0405808107e+00 5.8197130822e-01 3.1925269222e+00
Distance table for dissimilar particles (A-B):
source: ion0 target: e
Using structure-of-arrays (SoA) data layout
Distance computations use open boundary conditions in 3D.
Distance table for similar particles (A-A):
source/target: e
Using structure-of-arrays (SoA) data layout
Distance computations use open boundary conditions in 3D.
ParticleSet 'ion0' contains 2 particles : Li(1) H(1)
Li 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
H 0.0000000000e+00 0.0000000000e+00 3.0139239778e+00
Distance table for similar particles (A-A):
source/target: ion0
Using structure-of-arrays (SoA) data layout
Distance computations use open boundary conditions in 3D.
Hamiltonian h0
Kinetic Kinetic energy
ElecElec CoulombAB source=e
IonIon CoulombAA source/target ion0
IonElec CoulombAA source/target ion0
=========================================================
Start VMC
File Root vmc_long_noj.s000 append = no
=========================================================
Resetting walkers
Adding 16 walkers to 0 existing sets
Total number of walkers: 1.6000000000e+01
Total weight: 1.6000000000e+01
Resetting Properties of the walkers 1 x 13
<vmc function="put">
qmc_counter=0 my_counter=0
time step = 1.0000000000e-01
blocks = 200
steps = 30000
substeps = 3
current = 0
target samples = 0.0000000000e+00
walkers/mpi = 16
stepsbetweensamples = 6030000
SpinMoves = no
<parameter name="blocks" condition="int">200</parameter>
<parameter name="blocks_between_recompute" condition="int">0</parameter>
<parameter name="check_properties" condition="int">100</parameter>
<parameter name="checkproperties" condition="int">100</parameter>
<parameter name="current" condition="int">0</parameter>
<parameter name="dmcwalkersperthread" condition="real">0.0000000000e+00</parameter>
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">6030000</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">6030000</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">0.0000000000e+00</parameter>
<parameter name="samplesperthread" condition="real">0.0000000000e+00</parameter>
<parameter name="spinmass" condition="double">1.0000000000e+00</parameter>
<parameter name="spinmoves" condition="string">no</parameter>
<parameter name="steps" condition="int">30000</parameter>
<parameter name="stepsbetweensamples" condition="int">6030000</parameter>
<parameter name="store_configs" condition="int">0</parameter>
<parameter name="storeconfigs" condition="int">0</parameter>
<parameter name="sub_steps" condition="int">3</parameter>
<parameter name="substeps" condition="int">3</parameter>
<parameter name="tau" condition="au">1.0000000000e-01</parameter>
<parameter name="time_step" condition="au">1.0000000000e-01</parameter>
<parameter name="timestep" condition="au">1.0000000000e-01</parameter>
<parameter name="use_drift" condition="string">yes</parameter>
<parameter name="usedrift" condition="string">yes</parameter>
<parameter name="walkers" condition="int">16</parameter>
<parameter name="warmup_steps" condition="int">50</parameter>
<parameter name="warmupsteps" condition="int">50</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
Walker Samples are dumped every 6030000 steps.
</vmc>
Set drift_modifier UNR parameter a = 1.0000000000e+00
Adding a default LocalEnergyEstimator for the MainEstimator
CloneManager::makeClones makes 16 clones for W/Psi/H.
Cloning methods for both Psi and H are used
===== Memory Usage before cloning =====
Available memory on node 0, free + buffers : 16821 MB
Memory footprint by rank 0 on node 0 : 80 MB
==================================================
===== Memory Usage after cloning =====
Available memory on node 0, free + buffers : 16820 MB
Memory footprint by rank 0 on node 0 : 80 MB
==================================================
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =0
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 16819 MB
Memory footprint by rank 0 on node 0 : 81 MB
==================================================
Anonymous Buffer size per walker : 17024 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 0
time step = 0.1
reference energy = -7.83685
reference variance = 0.632591
====================================================
QMC Execution time = 1.1496e+03 secs
Total Execution time = 1.1496e+03 secs
=========================================================
A new xml input file : vmc_long_noj.s000.cont.xml

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# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon IonElec BlockWeight BlockCPU AcceptRatio
0 -7.9831425880e+00 6.5527437620e+01 -1.5990886339e+01 8.0077437506e+00 3.4838161745e+00 9.9538011645e-01 -2.0470082630e+01 4.8000000000e+05 4.5745452046e+00 8.6426822917e-01
1 -7.9879913030e+00 6.5414454014e+01 -1.5995013131e+01 8.0070218278e+00 3.4782544313e+00 9.9538011645e-01 -2.0468647679e+01 4.8000000000e+05 3.9133230895e+00 8.6423489583e-01
2 -7.9791611849e+00 6.5367592274e+01 -1.5996639863e+01 8.0174786777e+00 3.4778718633e+00 9.9538011645e-01 -2.0469891842e+01 4.8000000000e+05 3.8406921923e+00 8.6421232639e-01
3 -7.9802364196e+00 6.5412075389e+01 -1.5957559930e+01 7.9773235107e+00 3.4845857995e+00 9.9538011645e-01 -2.0437525846e+01 4.8000000000e+05 3.8680538237e+00 8.6450416667e-01
4 -7.9822940975e+00 6.5430709916e+01 -1.6002140034e+01 8.0198459366e+00 3.4788425827e+00 9.9538011645e-01 -2.0476362733e+01 4.8000000000e+05 3.0757970363e+00 8.6406510417e-01
5 -7.9797581651e+00 6.5423611053e+01 -1.5965463604e+01 7.9857054385e+00 3.4810918829e+00 9.9538011645e-01 -2.0441935603e+01 4.8000000000e+05 4.7431750298e+00 8.6437847222e-01
6 -7.9851392526e+00 6.5410393112e+01 -1.5999093963e+01 8.0139547108e+00 3.4731321390e+00 9.9538011645e-01 -2.0467606219e+01 4.8000000000e+05 3.7766631395e+00 8.6407395833e-01
7 -7.9798449118e+00 6.5430117086e+01 -1.5961124230e+01 7.9812793182e+00 3.4795794948e+00 9.9538011645e-01 -2.0436083841e+01 4.8000000000e+05 4.7758189738e+00 8.6417482639e-01
8 -7.9853748401e+00 6.5526037278e+01 -1.5932930868e+01 7.9475560274e+00 3.4739729825e+00 9.9538011645e-01 -2.0402283966e+01 4.8000000000e+05 4.7739989609e+00 8.6444027778e-01
9 -7.9830036497e+00 6.5482394046e+01 -1.5967392518e+01 7.9843888681e+00 3.4751028199e+00 9.9538011645e-01 -2.0437875454e+01 4.8000000000e+05 3.4345828146e+00 8.6414340278e-01
10 -7.9844421353e+00 6.6754834020e+01 -1.6001789407e+01 8.0173472720e+00 3.4808788007e+00 9.9538011645e-01 -2.0478048324e+01 4.8000000000e+05 5.0068818182e+00 8.6388611111e-01
11 -7.9819327006e+00 6.5442239989e+01 -1.5952728633e+01 7.9707959323e+00 3.4752932408e+00 9.9538011645e-01 -2.0423401990e+01 4.8000000000e+05 4.6847960651e+00 8.6441684028e-01
12 -7.9834127348e+00 6.5396968176e+01 -1.5970853756e+01 7.9874410216e+00 3.4851476254e+00 9.9538011645e-01 -2.0451381498e+01 4.8000000000e+05 5.4907286912e+00 8.6429930556e-01
13 -7.9853661136e+00 6.5427750804e+01 -1.5947610184e+01 7.9622440701e+00 3.4746921813e+00 9.9538011645e-01 -2.0417682481e+01 4.8000000000e+05 3.9367357790e+00 8.6448020833e-01
14 -7.9852432188e+00 6.5538992492e+01 -1.5951503182e+01 7.9662599632e+00 3.4758436399e+00 9.9538011645e-01 -2.0422726938e+01 4.8000000000e+05 4.3651635200e+00 8.6435989583e-01
15 -7.9845622860e+00 6.5397930247e+01 -1.5985945955e+01 8.0013836687e+00 3.4818055728e+00 9.9538011645e-01 -2.0463131644e+01 4.8000000000e+05 4.2395139337e+00 8.6384201389e-01
16 -7.9860349261e+00 6.5551630465e+01 -1.5935345957e+01 7.9493110308e+00 3.4724996049e+00 9.9538011645e-01 -2.0403225678e+01 4.8000000000e+05 4.7313329726e+00 8.6485468750e-01
17 -7.9832580946e+00 6.5373581626e+01 -1.5990836060e+01 8.0075779649e+00 3.4808150417e+00 9.9538011645e-01 -2.0467031218e+01 4.8000000000e+05 3.9535588026e+00 8.6435312500e-01
18 -7.9852851554e+00 6.5428424758e+01 -1.5980821615e+01 7.9955364594e+00 3.4787083864e+00 9.9538011645e-01 -2.0454910118e+01 4.8000000000e+05 4.6996346861e+00 8.6417916667e-01
19 -7.9853730227e+00 6.5439819335e+01 -1.5951458902e+01 7.9660858791e+00 3.4695465188e+00 9.9538011645e-01 -2.0416385537e+01 4.8000000000e+05 4.9376129061e+00 8.6468020833e-01
20 -7.9829038924e+00 6.5395730073e+01 -1.5998199658e+01 8.0152957651e+00 3.4790383377e+00 9.9538011645e-01 -2.0472618112e+01 4.8000000000e+05 4.6695234030e+00 8.6404444444e-01
21 -7.9815379274e+00 6.5524997722e+01 -1.6007419283e+01 8.0258813559e+00 3.4861813127e+00 9.9538011645e-01 -2.0488980712e+01 4.8000000000e+05 5.4445842057e+00 8.6391388889e-01
22 -7.9800914110e+00 6.5397121493e+01 -1.5948978929e+01 7.9688875179e+00 3.4805666409e+00 9.9538011645e-01 -2.0424925686e+01 4.8000000000e+05 5.2513885498e+00 8.6432638889e-01
23 -7.9860964683e+00 6.5444269190e+01 -1.5980886507e+01 7.9947900388e+00 3.4750734086e+00 9.9538011645e-01 -2.0451340032e+01 4.8000000000e+05 4.3424626440e+00 8.6454774306e-01
24 -7.9850735847e+00 6.5486213692e+01 -1.5960229999e+01 7.9751564139e+00 3.4772610401e+00 9.9538011645e-01 -2.0432871155e+01 4.8000000000e+05 3.2711037248e+00 8.6440416667e-01
25 -7.9864942651e+00 6.5479737309e+01 -1.5942056411e+01 7.9555621459e+00 3.4731572608e+00 9.9538011645e-01 -2.0410593788e+01 4.8000000000e+05 4.6900747269e+00 8.6446232639e-01
26 -7.9816302086e+00 6.5533123814e+01 -1.5947028082e+01 7.9653978732e+00 3.4823935550e+00 9.9538011645e-01 -2.0424801753e+01 4.8000000000e+05 3.6899532229e+00 8.6448940972e-01
27 -7.9803071686e+00 6.5410000994e+01 -1.5956729492e+01 7.9764223231e+00 3.4784412525e+00 9.9538011645e-01 -2.0430550861e+01 4.8000000000e+05 4.7622189522e+00 8.6412656250e-01
28 -7.9830077422e+00 6.5423876727e+01 -1.5954487300e+01 7.9714795577e+00 3.4789734288e+00 9.9538011645e-01 -2.0428840845e+01 4.8000000000e+05 5.4653296620e+00 8.6433541667e-01
29 -7.9845993401e+00 6.5468221431e+01 -1.5973472034e+01 7.9888726937e+00 3.4754050696e+00 9.9538011645e-01 -2.0444257220e+01 4.8000000000e+05 5.5878079981e+00 8.6418454861e-01
30 -7.9836466307e+00 6.5394044433e+01 -1.5961423835e+01 7.9777772040e+00 3.4760706131e+00 9.9538011645e-01 -2.0432874564e+01 4.8000000000e+05 4.5729562640e+00 8.6466354167e-01
31 -7.9833447211e+00 6.5408946021e+01 -1.5947181354e+01 7.9638366333e+00 3.4744849842e+00 9.9538011645e-01 -2.0417046455e+01 4.8000000000e+05 5.8477786481e+00 8.6432951389e-01
32 -7.9862095235e+00 6.5534983275e+01 -1.5976276045e+01 7.9900665212e+00 3.4752593620e+00 9.9538011645e-01 -2.0446915523e+01 4.8000000000e+05 4.8541213572e+00 8.6454392361e-01
33 -7.9852254474e+00 6.5505765042e+01 -1.5966966374e+01 7.9817409264e+00 3.4729558207e+00 9.9538011645e-01 -2.0435302311e+01 4.8000000000e+05 4.5457852185e+00 8.6429131944e-01
34 -7.9814087476e+00 6.5541495636e+01 -1.5921477775e+01 7.9400690275e+00 3.4795779363e+00 9.9538011645e-01 -2.0396435828e+01 4.8000000000e+05 5.1602940708e+00 8.6466875000e-01
35 -7.9866557758e+00 6.5418793303e+01 -1.5973877011e+01 7.9872212348e+00 3.4754737456e+00 9.9538011645e-01 -2.0444730873e+01 4.8000000000e+05 6.2668143958e+00 8.6416927083e-01
36 -7.9861094079e+00 6.5403426749e+01 -1.5930203160e+01 7.9440937517e+00 3.4709722913e+00 9.9538011645e-01 -2.0396555567e+01 4.8000000000e+05 4.1638738066e+00 8.6434409722e-01
37 -7.9833608431e+00 6.5414156537e+01 -1.5944645166e+01 7.9612843232e+00 3.4763173590e+00 9.9538011645e-01 -2.0416342642e+01 4.8000000000e+05 3.8860688061e+00 8.6431736111e-01
38 -7.9853811931e+00 6.5389748350e+01 -1.5990222364e+01 8.0048411710e+00 3.4683524997e+00 9.9538011645e-01 -2.0453954980e+01 4.8000000000e+05 4.6185827255e+00 8.6444461806e-01
39 -7.9864320452e+00 6.5454947966e+01 -1.5986188198e+01 7.9997561524e+00 3.4744621030e+00 9.9538011645e-01 -2.0456030417e+01 4.8000000000e+05 5.0932570994e+00 8.6430260417e-01
40 -7.9843257842e+00 6.5402772192e+01 -1.5953243794e+01 7.9689180093e+00 3.4800171866e+00 9.9538011645e-01 -2.0428641097e+01 4.8000000000e+05 5.6558580846e+00 8.6442968750e-01
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182 -7.9850133000e+00 6.5585595739e+01 -1.5996468994e+01 8.0114556942e+00 3.4768690320e+00 9.9538011645e-01 -2.0468718143e+01 4.8000000000e+05 5.4871394485e+00 8.6426684028e-01
183 -7.9809950633e+00 6.5444831300e+01 -1.5980333043e+01 7.9993379802e+00 3.4820479600e+00 9.9538011645e-01 -2.0457761120e+01 4.8000000000e+05 5.4616680741e+00 8.6412100694e-01
184 -7.9795120978e+00 6.5397071405e+01 -1.5943639315e+01 7.9641272172e+00 3.4799417226e+00 9.9538011645e-01 -2.0418961154e+01 4.8000000000e+05 5.3857307732e+00 8.6412222222e-01
185 -7.9855792814e+00 6.5965166859e+01 -1.6025720467e+01 8.0401411853e+00 3.4809102599e+00 9.9538011645e-01 -2.0502010843e+01 4.8000000000e+05 6.5245903283e+00 8.6429652778e-01
186 -7.9843515323e+00 6.5560557954e+01 -1.5978043110e+01 7.9936915776e+00 3.4770327683e+00 9.9538011645e-01 -2.0450455995e+01 4.8000000000e+05 5.5044145435e+00 8.6439149306e-01
187 -7.9804347498e+00 6.5418635616e+01 -1.5951236388e+01 7.9708016387e+00 3.4822648408e+00 9.9538011645e-01 -2.0428881346e+01 4.8000000000e+05 5.1133378297e+00 8.6406736111e-01
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193 -7.9822849537e+00 6.5443849065e+01 -1.5921839477e+01 7.9395545230e+00 3.4745711830e+00 9.9538011645e-01 -2.0391790776e+01 4.8000000000e+05 5.7708022594e+00 8.6449618056e-01
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196 -7.9898018790e+00 6.5492295281e+01 -1.5972945033e+01 7.9831431540e+00 3.4748088313e+00 9.9538011645e-01 -2.0443133981e+01 4.8000000000e+05 4.4410589635e+00 8.6423732639e-01
197 -7.9842660987e+00 6.5498610991e+01 -1.6003276882e+01 8.0190107829e+00 3.4769150119e+00 9.9538011645e-01 -2.0475572010e+01 4.8000000000e+05 4.9674540758e+00 8.6411180556e-01
198 -7.9830960571e+00 6.5369610229e+01 -1.5912779075e+01 7.9296830178e+00 3.4784112139e+00 9.9538011645e-01 -2.0386570405e+01 4.8000000000e+05 6.2607170045e+00 8.6459947917e-01
199 -7.9817332401e+00 6.5386231316e+01 -1.5951055441e+01 7.9693222013e+00 3.4741957694e+00 9.9538011645e-01 -2.0420631327e+01 4.8000000000e+05 5.0697319359e+00 8.6451979167e-01

279
tests/molecules/LiH_ae_pyscf_UHF/qmc-ref/vmc_short_noj.out Normal file
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Input file(s): ../vmc_short_noj.in.xml
=====================================================
QMCPACK 3.9.9
(c) Copyright 2003- QMCPACK developers
Please cite:
J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
https://doi.org/10.1088/1361-648X/aab9c3
Git branch: LCAO-UHF-hdf5
Last git commit: 87a30d69c8dfe0e0a183c23245db83c228d89f4a-dirty
Last git commit date: Tue Aug 18 11:20:51 2020 -0400
Last git commit subject: Merge pull request #2640 from markdewing/update_check_scalar
=====================================================
Global options
Total number of MPI ranks = 1
Number of MPI groups = 1
MPI group ID = 0
Number of ranks in group = 1
MPI ranks per node = 1
OMP 1st level threads = 16
OMP nested threading disabled or only 1 thread on the 2nd level
Precision used in this calculation, see definitions in the manual:
Base precision = double
Full precision = double
Structure-of-arrays (SoA) optimization enabled
Input XML = ../vmc_short_noj.in.xml
Project = vmc_short_noj
date = 2020-08-24 22:01:58 CDT
host = abenali
Random Number
-------------
Offset for the random number seeds based on time: 806
Range of prime numbers to use as seeds over processors and threads = 6211-6329
Particle Set
------------
Name: ion0
All the species have the same mass 1
Particle set size: 2
Particle Set
------------
Name: e
All the species have the same mass 1
Particle set size: 4
Wavefunction setup:
-------------------
Name: psi0
LCAO: SoaAtomicBasisSet<MultiQuintic,1>
Reading BasisSet from HDF5 file:../LiH.h5
<input node="atomicBasisSet" name="cc-pvdz" expandYlm="pyscf" angular="spherical" elementType="Li" normalized="no" type="Numerical" expM="0" />
AO BasisSet for Li
Spherical Harmonics contain (-1)^m factor
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
Grid is created by the input paremters in h5
Using log grid ri = 1e-06 rf = 100 npts = 1001
R(n,l,m,s) 0 0 0 0
R(n,l,m,s) 1 0 0 0
R(n,l,m,s) 2 0 0 0
R(n,l,m,s) 3 1 0 0
R(n,l,m,s) 4 1 0 0
R(n,l,m,s) 5 2 0 0
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
Adding 1 spherical orbitals
Adding 1 spherical orbitals
Adding 1 spherical orbitals
Adding 3 spherical orbitals
Adding 3 spherical orbitals
Adding 5 spherical orbitals
Setting cutoff radius 484069
Maximum Angular Momentum = 2
Number of Radial functors = 6
Basis size = 14
<input node="atomicBasisSet" name="cc-pvdz" expandYlm="pyscf" angular="spherical" elementType="H" normalized="no" type="Numerical" expM="0" />
AO BasisSet for H
Spherical Harmonics contain (-1)^m factor
Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
Grid is created by the input paremters in h5
Using log grid ri = 1e-06 rf = 100 npts = 1001
R(n,l,m,s) 0 0 0 0
R(n,l,m,s) 1 0 0 0
R(n,l,m,s) 2 1 0 0
Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
Adding 1 spherical orbitals
Adding 1 spherical orbitals
Adding 3 spherical orbitals
Setting cutoff radius 1197.99
Maximum Angular Momentum = 1
Number of Radial functors = 3
Basis size = 5
Created SPOSet builder named 'LCAOBSet' of type molecularorbital
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
Building SPOSet '' with '' basis set.
Reading cusp info from : ../updet.cuspInfo.xml
Found precomputed cusp data for spo set: updet
Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
Building SPOSet '' with '' basis set.
Reading cusp info from : ../downdet.cuspInfo.xml
Found precomputed cusp data for spo set: downdet
Creating a determinant updet group=0 sposet=updet
Reusing a SPO set updet
Setting delay_rank by default!
Using rank-1 Sherman-Morrison Fahy update (SM1)
Using DiracDeterminant with DelayedUpdate engine
Creating a determinant downdet group=1 sposet=downdet
Reusing a SPO set downdet
Setting delay_rank by default!
Using rank-1 Sherman-Morrison Fahy update (SM1)
Using DiracDeterminant with DelayedUpdate engine
Added a fermionic WaveFunctionComponent SlaterDet
QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named IonIon
QMCHamiltonian::addOperator IonElec to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named IonElec
QMCHamiltonian::add2WalkerProperty added
4 to P::PropertyList
0 to P::Collectables
starting Index of the observables in P::PropertyList = 9
ParticleSetPool::randomize 1 ParticleSet.
<init source="ion0" target="e">
</init>
Initialization Execution time = 0.1719 secs
=========================================================
Summary of QMC systems
=========================================================
ParticleSetPool has:
ParticleSet 'e' contains 4 particles : u(2) d(2)
u -6.9682997016e-01 6.5732136556e-01 7.3195263105e-01
u -3.7805727334e-02 -1.9975564898e-01 1.1883040212e+00
d 7.7696437913e-01 -8.2406924226e-01 -4.1307901976e-01
d -1.0549256995e+00 5.8307001488e-01 2.9902773020e+00
Distance table for dissimilar particles (A-B):
source: ion0 target: e
Using structure-of-arrays (SoA) data layout
Distance computations use open boundary conditions in 3D.
Distance table for similar particles (A-A):
source/target: e
Using structure-of-arrays (SoA) data layout
Distance computations use open boundary conditions in 3D.
ParticleSet 'ion0' contains 2 particles : Li(1) H(1)
Li 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
H 0.0000000000e+00 0.0000000000e+00 3.0139239778e+00
Distance table for similar particles (A-A):
source/target: ion0
Using structure-of-arrays (SoA) data layout
Distance computations use open boundary conditions in 3D.
Hamiltonian h0
Kinetic Kinetic energy
ElecElec CoulombAB source=e
IonIon CoulombAA source/target ion0
IonElec CoulombAA source/target ion0
=========================================================
Start VMC
File Root vmc_short_noj.s000 append = no
=========================================================
Resetting walkers
Adding 16 walkers to 0 existing sets
Total number of walkers: 1.6000000000e+01
Total weight: 1.6000000000e+01
Resetting Properties of the walkers 1 x 13
<vmc function="put">
qmc_counter=0 my_counter=0
time step = 4.0000000000e-01
blocks = 200
steps = 3000
substeps = 3
current = 0
target samples = 0.0000000000e+00
walkers/mpi = 16
stepsbetweensamples = 603000
SpinMoves = no
<parameter name="blocks" condition="int">200</parameter>
<parameter name="blocks_between_recompute" condition="int">0</parameter>
<parameter name="check_properties" condition="int">100</parameter>
<parameter name="checkproperties" condition="int">100</parameter>
<parameter name="current" condition="int">0</parameter>
<parameter name="dmcwalkersperthread" condition="real">0.0000000000e+00</parameter>
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">603000</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">603000</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">0.0000000000e+00</parameter>
<parameter name="samplesperthread" condition="real">0.0000000000e+00</parameter>
<parameter name="spinmass" condition="double">1.0000000000e+00</parameter>
<parameter name="spinmoves" condition="string">no</parameter>
<parameter name="steps" condition="int">3000</parameter>
<parameter name="stepsbetweensamples" condition="int">603000</parameter>
<parameter name="store_configs" condition="int">0</parameter>
<parameter name="storeconfigs" condition="int">0</parameter>
<parameter name="sub_steps" condition="int">3</parameter>
<parameter name="substeps" condition="int">3</parameter>
<parameter name="tau" condition="au">4.0000000000e-01</parameter>
<parameter name="time_step" condition="au">4.0000000000e-01</parameter>
<parameter name="timestep" condition="au">4.0000000000e-01</parameter>
<parameter name="use_drift" condition="string">yes</parameter>
<parameter name="usedrift" condition="string">yes</parameter>
<parameter name="walkers" condition="int">16</parameter>
<parameter name="warmup_steps" condition="int">50</parameter>
<parameter name="warmupsteps" condition="int">50</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
Walker Samples are dumped every 603000 steps.
</vmc>
Set drift_modifier UNR parameter a = 1.0000000000e+00
Adding a default LocalEnergyEstimator for the MainEstimator
CloneManager::makeClones makes 16 clones for W/Psi/H.
Cloning methods for both Psi and H are used
===== Memory Usage before cloning =====
Available memory on node 0, free + buffers : 16769 MB
Memory footprint by rank 0 on node 0 : 83 MB
==================================================
===== Memory Usage after cloning =====
Available memory on node 0, free + buffers : 16768 MB
Memory footprint by rank 0 on node 0 : 83 MB
==================================================
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =0
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
===== Memory Usage after the buffer registration =====
Available memory on node 0, free + buffers : 16767 MB
Memory footprint by rank 0 on node 0 : 84 MB
==================================================
Anonymous Buffer size per walker : 17024 Bytes.
MEMORY increase 0 MB VMC::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 0
time step = 0.4
reference energy = -8.19813
reference variance = 0.193139
====================================================
QMC Execution time = 1.0810e+02 secs
Total Execution time = 1.0812e+02 secs
=========================================================
A new xml input file : vmc_short_noj.s000.cont.xml

201
tests/molecules/LiH_ae_pyscf_UHF/qmc-ref/vmc_short_noj.s000.scalar.dat Normal file
View File

@ -0,0 +1,201 @@
# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon IonElec BlockWeight BlockCPU AcceptRatio
0 -7.9930694295e+00 6.5429211718e+01 -1.5555157378e+01 7.5620879480e+00 3.4581504608e+00 9.9538011645e-01 -2.0008687955e+01 4.8000000000e+04 8.4360486269e-01 6.3571875000e-01
1 -7.9779962536e+00 6.5351321578e+01 -1.5994207967e+01 8.0162117133e+00 3.4768035346e+00 9.9538011645e-01 -2.0466391618e+01 4.8000000000e+04 1.0726490766e+00 6.3522743056e-01
2 -7.9764411540e+00 6.5304224818e+01 -1.5848718402e+01 7.8722772483e+00 3.4689411040e+00 9.9538011645e-01 -2.0313039623e+01 4.8000000000e+04 8.9524182677e-01 6.3630902778e-01
3 -7.9867191451e+00 6.5505408093e+01 -1.6129777715e+01 8.1430585700e+00 3.4754882319e+00 9.9538011645e-01 -2.0600646063e+01 4.8000000000e+04 9.8965497315e-01 6.3426562500e-01
4 -7.9715549609e+00 6.5181257785e+01 -1.5885303947e+01 7.9137489861e+00 3.4851232397e+00 9.9538011645e-01 -2.0365807303e+01 4.8000000000e+04 1.0265456140e+00 6.3437500000e-01
5 -7.9900574557e+00 6.5441284901e+01 -1.5782518954e+01 7.7924614984e+00 3.4618884363e+00 9.9538011645e-01 -2.0239787507e+01 4.8000000000e+04 1.0939401090e+00 6.3623784722e-01
6 -7.9901565885e+00 6.5765830723e+01 -1.6057232126e+01 8.0670755374e+00 3.4750512812e+00 9.9538011645e-01 -2.0527663524e+01 4.8000000000e+04 7.8189724684e-01 6.3512326389e-01
7 -8.0055342553e+00 6.5483719709e+01 -1.6046621686e+01 8.0410874302e+00 3.4521740246e+00 9.9538011645e-01 -2.0494175827e+01 4.8000000000e+04 8.9603565633e-01 6.3473263889e-01
8 -7.9605538786e+00 6.5162998202e+01 -1.6299101321e+01 8.3385474419e+00 3.5170218769e+00 9.9538011645e-01 -2.0811503314e+01 4.8000000000e+04 9.6794466674e-01 6.3355555556e-01
9 -8.0008634674e+00 6.5422224682e+01 -1.6013315048e+01 8.0124515806e+00 3.4648718005e+00 9.9538011645e-01 -2.0473566965e+01 4.8000000000e+04 2.2041502595e-01 6.3319444444e-01
10 -7.9906458843e+00 6.5338636490e+01 -1.5951442734e+01 7.9607968502e+00 3.4690610897e+00 9.9538011645e-01 -2.0415883941e+01 4.8000000000e+04 2.1540693939e-01 6.3459375000e-01
11 -7.9919578456e+00 6.5548112568e+01 -1.5977079004e+01 7.9851211586e+00 3.4633507413e+00 9.9538011645e-01 -2.0435809862e+01 4.8000000000e+04 1.0414040536e+00 6.3484027778e-01
12 -7.9798408877e+00 6.5196153057e+01 -1.5819016253e+01 7.8391753658e+00 3.4844810673e+00 9.9538011645e-01 -2.0298877437e+01 4.8000000000e+04 8.9201048017e-01 6.3421527778e-01
13 -7.9724674096e+00 6.5346633663e+01 -1.6462533346e+01 8.4900659364e+00 3.5011817237e+00 9.9538011645e-01 -2.0959095186e+01 4.8000000000e+04 9.7861023247e-01 6.3386111111e-01
14 -7.9799695506e+00 6.5258325466e+01 -1.5816916475e+01 7.8369469244e+00 3.4719139875e+00 9.9538011645e-01 -2.0284210579e+01 4.8000000000e+04 2.2015032172e-01 6.3540277778e-01
15 -7.9681712977e+00 6.5630623592e+01 -1.5576996276e+01 7.6088249778e+00 3.4766928060e+00 9.9538011645e-01 -2.0049069198e+01 4.8000000000e+04 2.7374775708e-01 6.3581597222e-01
16 -7.9816468296e+00 6.5255192647e+01 -1.5859784735e+01 7.8781379053e+00 3.4772819258e+00 9.9538011645e-01 -2.0332446777e+01 4.8000000000e+04 9.0856255591e-01 6.3387152778e-01
17 -7.9901332052e+00 6.5365367775e+01 -1.5681317611e+01 7.6911844059e+00 3.4580645064e+00 9.9538011645e-01 -2.0134762234e+01 4.8000000000e+04 2.1300433576e-01 6.3517881944e-01
18 -7.9887234444e+00 6.5542609885e+01 -1.5904925256e+01 7.9162018117e+00 3.4654940857e+00 9.9538011645e-01 -2.0365799458e+01 4.8000000000e+04 2.1425232291e-01 6.3397743056e-01
19 -7.9803777619e+00 6.5287971436e+01 -1.5849105701e+01 7.8687279387e+00 3.4786073571e+00 9.9538011645e-01 -2.0323093174e+01 4.8000000000e+04 2.1518340707e-01 6.3393750000e-01
20 -7.9870781403e+00 6.5598450556e+01 -1.5982803426e+01 7.9957252856e+00 3.4740650787e+00 9.9538011645e-01 -2.0452248621e+01 4.8000000000e+04 2.1557594836e-01 6.3458680556e-01
21 -7.9866711498e+00 6.5327353148e+01 -1.5833955115e+01 7.8472839652e+00 3.4704290038e+00 9.9538011645e-01 -2.0299764235e+01 4.8000000000e+04 2.1397437155e-01 6.3525694444e-01
22 -7.9874844525e+00 6.5575450226e+01 -1.5810821733e+01 7.8233372808e+00 3.4701235130e+00 9.9538011645e-01 -2.0276325363e+01 4.8000000000e+04 2.5347691774e-01 6.3562152778e-01
23 -7.9828156955e+00 6.5396328921e+01 -1.6082464123e+01 8.0996484273e+00 3.4864926816e+00 9.9538011645e-01 -2.0564336921e+01 4.8000000000e+04 8.9269304276e-01 6.3192881944e-01
24 -7.9746238981e+00 6.5176396583e+01 -1.6216221540e+01 8.2415976423e+00 3.4992458076e+00 9.9538011645e-01 -2.0710847464e+01 4.8000000000e+04 8.9949478209e-01 6.3353298611e-01
25 -7.9776794331e+00 6.5169896094e+01 -1.5847886534e+01 7.8702071008e+00 3.4731620350e+00 9.9538011645e-01 -2.0316428685e+01 4.8000000000e+04 9.6313677728e-01 6.3536284722e-01
26 -7.9756779245e+00 6.5122931035e+01 -1.5938671051e+01 7.9629931266e+00 3.4798061919e+00 9.9538011645e-01 -2.0413857359e+01 4.8000000000e+04 9.7958812118e-01 6.3469965278e-01
27 -7.9926872906e+00 6.5315679301e+01 -1.5979865938e+01 7.9871786475e+00 3.4695952403e+00 9.9538011645e-01 -2.0444841295e+01 4.8000000000e+04 2.1764126420e-01 6.3456076389e-01
28 -7.9865287038e+00 6.5239042252e+01 -1.6005816058e+01 8.0192873544e+00 3.4635440153e+00 9.9538011645e-01 -2.0464740190e+01 4.8000000000e+04 2.1539120376e-01 6.3545833333e-01
29 -7.9794195053e+00 6.5373760625e+01 -1.5627403922e+01 7.6479844172e+00 3.4789638246e+00 9.9538011645e-01 -2.0101747864e+01 4.8000000000e+04 2.1602222323e-01 6.3540104167e-01
30 -7.9767290373e+00 6.5199539016e+01 -1.5823439594e+01 7.8467105563e+00 3.4870788272e+00 9.9538011645e-01 -2.0305898537e+01 4.8000000000e+04 2.1469515562e-01 6.3365798611e-01
31 -7.9865710091e+00 6.5302663629e+01 -1.5773392484e+01 7.7868214747e+00 3.4653394256e+00 9.9538011645e-01 -2.0234112026e+01 4.8000000000e+04 8.7085816264e-01 6.3581944444e-01
32 -7.9983622693e+00 6.5324557768e+01 -1.5801536031e+01 7.8031737618e+00 3.4491455670e+00 9.9538011645e-01 -2.0246061715e+01 4.8000000000e+04 2.9977822304e-01 6.3481770833e-01
33 -7.9674174020e+00 6.5221393893e+01 -1.5958979512e+01 7.9915621098e+00 3.4986854794e+00 9.9538011645e-01 -2.0453045108e+01 4.8000000000e+04 2.1445731819e-01 6.3385416667e-01
34 -8.0000393139e+00 6.5443494296e+01 -1.6009564170e+01 8.0095248559e+00 3.4651159462e+00 9.9538011645e-01 -2.0470060232e+01 4.8000000000e+04 2.1661089361e-01 6.3382465278e-01
35 -7.9625074280e+00 6.5725250568e+01 -1.6069122032e+01 8.1066146040e+00 3.5051306310e+00 9.9538011645e-01 -2.0569632779e+01 4.8000000000e+04 2.1563243866e-01 6.3427777778e-01
36 -7.9848254298e+00 6.5410631369e+01 -1.6175255169e+01 8.1904297393e+00 3.4835496087e+00 9.9538011645e-01 -2.0654184894e+01 4.8000000000e+04 2.1515935659e-01 6.3350520833e-01
37 -7.9827145064e+00 6.5273790274e+01 -1.6147787852e+01 8.1650733457e+00 3.4937851512e+00 9.9538011645e-01 -2.0636953120e+01 4.8000000000e+04 2.1458025277e-01 6.3308680556e-01
38 -7.9993184406e+00 6.5535976353e+01 -1.5766435726e+01 7.7671172854e+00 3.4492577479e+00 9.9538011645e-01 -2.0211073590e+01 4.8000000000e+04 2.1706810594e-01 6.3480555556e-01
39 -7.9729061351e+00 6.5270668340e+01 -1.5949297857e+01 7.9763917216e+00 3.4946946812e+00 9.9538011645e-01 -2.0439372654e+01 4.8000000000e+04 2.6136392355e-01 6.3376041667e-01
40 -7.9846541802e+00 6.5311189921e+01 -1.6011485298e+01 8.0268311183e+00 3.4933990710e+00 9.9538011645e-01 -2.0500264486e+01 4.8000000000e+04 9.0353012085e-01 6.3099305556e-01
41 -7.9931422860e+00 6.5424116229e+01 -1.5976721984e+01 7.9835796975e+00 3.4798809189e+00 9.9538011645e-01 -2.0451983019e+01 4.8000000000e+04 9.8527649045e-01 6.3336979167e-01
42 -7.9953508143e+00 6.5560954028e+01 -1.6049711113e+01 8.0543602984e+00 3.4596375115e+00 9.9538011645e-01 -2.0504728741e+01 4.8000000000e+04 2.3190644383e-01 6.3418576389e-01
43 -7.9852317632e+00 6.5455737563e+01 -1.5738044517e+01 7.7528127534e+00 3.4864505347e+00 9.9538011645e-01 -2.0219875168e+01 4.8000000000e+04 9.2621488869e-01 6.3514756944e-01
44 -7.9714212563e+00 6.5767546035e+01 -1.5804201897e+01 7.8327806412e+00 3.4762347278e+00 9.9538011645e-01 -2.0275816742e+01 4.8000000000e+04 9.3939869106e-01 6.3510590278e-01
45 -7.9677485735e+00 6.8852902179e+01 -1.5866802721e+01 7.8990541479e+00 3.4800579311e+00 9.9538011645e-01 -2.0342240769e+01 4.8000000000e+04 2.2897252440e-01 6.3525347222e-01
46 -7.9836736723e+00 6.5382006003e+01 -1.5577865737e+01 7.5941920642e+00 3.4815575569e+00 9.9538011645e-01 -2.0054803410e+01 4.8000000000e+04 8.7460829318e-01 6.3338194444e-01
47 -7.9748954851e+00 6.5408667233e+01 -1.6259968295e+01 8.2850728095e+00 3.4999806936e+00 9.9538011645e-01 -2.0755329105e+01 4.8000000000e+04 1.0155574977e+00 6.3392187500e-01
48 -7.9838472365e+00 6.5383178530e+01 -1.5861112161e+01 7.8772649245e+00 3.4664921572e+00 9.9538011645e-01 -2.0322984435e+01 4.8000000000e+04 9.4026587903e-01 6.3628298611e-01
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180 -7.9757148205e+00 6.6774632395e+01 -1.6002388926e+01 8.0266741060e+00 3.4762081292e+00 9.9538011645e-01 -2.0473977172e+01 4.8000000000e+04 7.5895689428e-01 6.3520138889e-01
181 -7.9882609148e+00 6.5292606684e+01 -1.5822067756e+01 7.8338068409e+00 3.4560616777e+00 9.9538011645e-01 -2.0273509550e+01 4.8000000000e+04 9.2375648022e-01 6.3563715278e-01
182 -7.9677458132e+00 6.5313925058e+01 -1.5779544842e+01 7.8117990287e+00 3.4783643269e+00 9.9538011645e-01 -2.0253289285e+01 4.8000000000e+04 3.9455425739e-01 6.3556770833e-01
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184 -7.9851222176e+00 6.5273160762e+01 -1.5739947911e+01 7.7548256933e+00 3.4574800306e+00 9.9538011645e-01 -2.0192808058e+01 4.8000000000e+04 2.1888385713e-01 6.3621701389e-01
185 -7.9907331568e+00 6.5456783275e+01 -1.5829264227e+01 7.8385310699e+00 3.4587409529e+00 9.9538011645e-01 -2.0283385296e+01 4.8000000000e+04 2.1722507477e-01 6.3622395833e-01
186 -7.9969534611e+00 6.5352258811e+01 -1.6068680135e+01 8.0717266736e+00 3.4695489768e+00 9.9538011645e-01 -2.0533609228e+01 4.8000000000e+04 2.1669745445e-01 6.3522048611e-01
187 -7.9862630164e+00 6.5184571313e+01 -1.5861533264e+01 7.8752702475e+00 3.4895845560e+00 9.9538011645e-01 -2.0346497936e+01 4.8000000000e+04 2.1914617717e-01 6.3407118056e-01
188 -7.9743874213e+00 6.6852472768e+01 -1.5758470630e+01 7.7840832089e+00 3.4727601277e+00 9.9538011645e-01 -2.0226610874e+01 4.8000000000e+04 6.5916462243e-01 6.3543402778e-01
189 -7.9873614418e+00 6.5413907916e+01 -1.5861851170e+01 7.8744897287e+00 3.4762662842e+00 9.9538011645e-01 -2.0333497571e+01 4.8000000000e+04 5.3006058931e-01 6.3526562500e-01
190 -7.9870367936e+00 6.5511782145e+01 -1.6044538837e+01 8.0575020438e+00 3.4657684707e+00 9.9538011645e-01 -2.0505687425e+01 4.8000000000e+04 8.7486220896e-01 6.3441319444e-01
191 -7.9880067966e+00 6.5259968208e+01 -1.5872898572e+01 7.8848917756e+00 3.4820327790e+00 9.9538011645e-01 -2.0350311468e+01 4.8000000000e+04 3.4066447616e-01 6.3373090278e-01
192 -7.9869295368e+00 6.5406936092e+01 -1.5716642419e+01 7.7297128825e+00 3.4563513196e+00 9.9538011645e-01 -2.0168373855e+01 4.8000000000e+04 9.0515430272e-01 6.3463194444e-01
193 -7.9740249287e+00 6.5229858338e+01 -1.5793693709e+01 7.8196687802e+00 3.4954782104e+00 9.9538011645e-01 -2.0284552036e+01 4.8000000000e+04 2.1520170569e-01 6.3397222222e-01
194 -7.9845048773e+00 6.5220297009e+01 -1.6047348732e+01 8.0628438549e+00 3.4660890525e+00 9.9538011645e-01 -2.0508817901e+01 4.8000000000e+04 2.1358934045e-01 6.3511284722e-01
195 -7.9904083971e+00 6.5394855939e+01 -1.5544564699e+01 7.5541563017e+00 3.4487845380e+00 9.9538011645e-01 -1.9988729353e+01 4.8000000000e+04 2.1960602701e-01 6.3660416667e-01
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197 -7.9804855507e+00 6.5239411578e+01 -1.5771640890e+01 7.7911553397e+00 3.4650831662e+00 9.9538011645e-01 -2.0232104173e+01 4.8000000000e+04 9.8959167302e-01 6.3567361111e-01
198 -7.9830960126e+00 6.5393413510e+01 -1.6074847047e+01 8.0917510349e+00 3.4693298350e+00 9.9538011645e-01 -2.0539556999e+01 4.8000000000e+04 2.1888877451e-01 6.3438715278e-01
199 -7.9772469206e+00 6.5246497335e+01 -1.5878393597e+01 7.9011466769e+00 3.4964309006e+00 9.9538011645e-01 -2.0370204614e+01 4.8000000000e+04 2.1944995224e-01 6.3290798611e-01

13
tests/molecules/LiH_ae_pyscf_UHF/updet.cuspInfo.xml Normal file
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@ -0,0 +1,13 @@
<?xml version="1.0"?>
<qmcsystem>
<sposet name="updet">
<center num="0">
<orbital num="0" C="0.00000000000000e+00" sg="1.00000000000000e+00" rc="1.26730166210714e-01" a1="9.57153472499193e-01" a2="-3.00076591924373e+00" a3="4.48850590080727e-01" a4="3.12035081509663e-01" a5="-9.46837109681147e-01"/>
<orbital num="1" C="0.00000000000000e+00" sg="-1.00000000000000e+00" rc="1.32287250562814e-01" a1="-1.18413971727381e+00" a2="-2.86175137007936e+00" a3="-2.20104529575840e-02" a4="-1.55065642213975e-01" a5="-1.37384499492610e+00"/>
</center>
<center num="1">
<orbital num="0" C="0.00000000000000e+00" sg="1.00000000000000e+00" rc="1.05000000000000e-01" a1="-5.32062937571387e+00" a2="-7.90185262842587e-01" a3="-9.28917384159484e-01" a4="5.51374821934314e+01" a5="-2.74354020179481e+02"/>
<orbital num="1" C="0.00000000000000e+00" sg="1.00000000000000e+00" rc="1.05000000000000e-01" a1="-1.03904059637857e+00" a2="-1.14660595722003e+00" a3="-1.54389727319895e+00" a4="8.14384170328049e+01" a5="-4.04098242591274e+02"/>
</center>
</sposet>
</qmcsystem>

19
tests/molecules/LiH_ae_pyscf_UHF/vmc_long_noj.in.xml Normal file
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@ -0,0 +1,19 @@
<?xml version="1.0"?>
<simulation>
<project id="vmc_long_noj" series="0"/>
<include href="LiH.structure.xml"/>
<include href="LiH.wfnoj.xml"/>
<hamiltonian name="h0" type="generic" target="e">
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
<pairpot name="IonElec" type="coulomb" source="ion0" target="e"/>
</hamiltonian>
<qmc method="vmc" move="pbyp">
<parameter name="walkers" > 1 </parameter>
<parameter name="blocks" > 200 </parameter>
<parameter name="steps" > 30000 </parameter>
<parameter name="subSteps" > 3 </parameter>
<parameter name="timestep" > 0.1 </parameter>
<parameter name="warmupSteps" > 50 </parameter>
</qmc>
</simulation>

0
tests/molecules/LiH_dimer_ae_qp/vmc_short_noj.in.xml → tests/molecules/LiH_ae_pyscf_UHF/vmc_short_noj.in.xml
View File

14
tests/molecules/LiH_dimer_ae_qp/CMakeLists.txt → tests/molecules/LiH_ae_qp/CMakeLists.txt
View File

@ -2,7 +2,7 @@
IF (NOT QMC_CUDA)
IF (NOT QMC_COMPLEX)
#
# LiH molecular dimer gaussian tests, all electron using QP
# LiH molecule gaussian tests, all electron using QP
# Also check results for different number of mpi tasks and threads keeping total constant
# Energy from Quantum Package: E=-7.987323645629950
#
@ -16,8 +16,8 @@ IF (NOT QMC_CUDA)
LIST(APPEND LIH_SHORT "totenergy" "-7.9873140 0.00052") # total energy
LIST(APPEND LIH_SHORT "eeenergy" "3.488827 0.00088") # e-e energy
LIST(APPEND LIH_SHORT "samples" "9600000 0.0") # samples
QMC_RUN_AND_CHECK(short-LiH_dimer_ae_qp-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_qp"
QMC_RUN_AND_CHECK(short-LiH_ae_qp-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_ae_qp"
vmc_short_noj
vmc_short_noj.in.xml
1 16
@ -29,8 +29,8 @@ IF (NOT QMC_CUDA)
LIST(APPEND LIH_LONG "totenergy" "-7.9873140 0.0002") # total energy
LIST(APPEND LIH_LONG "eeenergy" "3.488827 0.00026") # e-e energy
LIST(APPEND LIH_LONG "samples" "96000000 0.0") # samples
QMC_RUN_AND_CHECK(long-LiH_dimer_ae_qp-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_dimer_ae_qp"
QMC_RUN_AND_CHECK(long-LiH_ae_qp-vmc_hf_noj
"${CMAKE_SOURCE_DIR}/tests/molecules/LiH_ae_qp"
vmc_long_noj
vmc_long_noj.in.xml
1 16
@ -40,9 +40,9 @@ IF (NOT QMC_CUDA)
ELSE()
MESSAGE_VERBOSE("Skipping LiH_dimer_ae tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
MESSAGE_VERBOSE("Skipping LiH_ae tests because gaussian basis sets are not supported by complex build (QMC_COMPLEX=1)")
ENDIF()
ELSE()
MESSAGE_VERBOSE("Skipping LiH_dimer_ae tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
MESSAGE_VERBOSE("Skipping LiH_ae tests because gaussian basis sets are not supported by CUDA build (QMC_CUDA=1)")
ENDIF()

0
tests/molecules/LiH_dimer_ae_qp/LiH.structure.xml → tests/molecules/LiH_ae_qp/LiH.structure.xml
View File

2
tests/molecules/LiH_dimer_ae_qp/LiH.wfnoj.xml → tests/molecules/LiH_ae_qp/LiH.wfnoj.xml
View File

@ -1,7 +1,7 @@
<?xml version="1.0"?>
<qmcsystem>
<wavefunction name="psi0" target="e">
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" href="LiH-QP.orbs.h5">
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" href="QP2QMCACK.h5">
<slaterdeterminant>
<determinant id="updet" size="2">
<occupation mode="ground"/>

1
tests/molecules/LiH_ae_qp/QP2QMCACK.h5 Symbolic link
View File

@ -0,0 +1 @@
../../converter/test_LiH_qp/QP2QMCACK.h5

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