print('#' * 60)
print('REL Dirac calculation with speed of light = ', speed_of_light, ' a.u.')
print('#' * 60)
print()
run_ccsd = True
if run_ccsd:
description = 'R' + str(bond_length) + '_ccsd'
else:
description = 'R' + str(bond_length) + '_scf'
relativistic = True
molecule = MolecularData_Dirac(geometry=geometry,
basis=basis,
multiplicity=multiplicity,
charge=charge,
speed_of_light=speed_of_light,
description=description,
relativistic=relativistic,
data_directory=data_directory)
molecule = run_dirac(molecule,
delete_input=delete_input,
delete_xyz=delete_xyz,
delete_output=delete_output,
delete_MRCONEE=delete_MRCONEE,
delete_MDCINT=delete_MDCINT,
delete_FCIDUMP=delete_FCIDUMP,
run_ccsd=run_ccsd,
relativistic=relativistic,
speed_of_light=speed_of_light)
delete_MDCINT = True
fcidump = True
geometry = [('Be', (0., 0., 0.))]
print()
print('#' * 40)
print('NONREL Dirac calculation')
print('#' * 40)
print()
run_ccsd = True
point_nucleus = True
description = 'ccsd'
molecule = MolecularData_Dirac(geometry=geometry,
basis=basis,
charge=charge,
description=description,
data_directory=data_directory)
molecule = run_dirac(molecule,
fcidump=fcidump,
point_nucleus=point_nucleus,
delete_input=delete_input,
delete_xyz=delete_xyz,
delete_output=delete_output,
delete_MRCONEE=delete_MRCONEE,
delete_MDCINT=delete_MDCINT,
run_ccsd=run_ccsd)
molecular_hamiltonian = molecule.get_molecular_hamiltonian()[0]
number_orbs = len(molecule.get_integrals_FCIDUMP()[1])
point_nucleus = True
print()
print('#' * 40)
print('NONREL Dirac calculation')
print('#' * 40)
print()
run_ccsd = True
if run_ccsd:
description = 'R' + str(bond_length) + '_ccsd'
else:
description = 'R' + str(bond_length) + '_scf'
molecule = MolecularData_Dirac(geometry=geometry,
basis=basis,
multiplicity=multiplicity,
charge=charge,
description=description,
data_directory=data_directory)
molecule = run_dirac(molecule,
point_nucleus=point_nucleus,
delete_input=delete_input,
delete_xyz=delete_xyz,
delete_output=delete_output,
delete_MRCONEE=delete_MRCONEE,
delete_MDCINT=delete_MDCINT,
delete_FCIDUMP=delete_FCIDUMP,
run_ccsd=run_ccsd,
save=save)
print('Hartree-Fock energy of {} Hartree.'.format(molecule.get_energies()[0]))
# Generate molecule at different bond lengths.
hf_energies = []
mp2_energies = []
ccsd_energies = []
fci_energies = []
bond_lengths = []
for point in range(n_points):
bond_length = 2.8 + bond_length_interval * point
bond_lengths += [bond_length]
description = str(round(bond_length, 2))
print(description)
geometry = [('He', (0., 0., 0.)), ('He', (0., 0., bond_length))]
molecule = MolecularData_Dirac(geometry=geometry,
basis=basis,
charge=charge,
description=description,
data_directory=data_directory)
molecule = run_dirac(molecule,
point_nucleus=point_nucleus,
delete_input=delete_input,
delete_xyz=delete_xyz,
delete_output=delete_output,
delete_MRCONEE=delete_MRCONEE,
delete_MDCINT=delete_MDCINT,
run_ccsd=run_ccsd)
hf_energies += [molecule.get_energies()[0]]
mp2_energies += [molecule.get_energies()[1]]
ccsd_energies += [molecule.get_energies()[2]]
print()
print('#' * 40)
print('NONREL Dirac calculation')
print('#' * 40)
print()
run_ccsd = True
point_nucleus = True
if run_ccsd:
description = 'R' + str(bond_length) + '_ccsd'
else:
description = 'R' + str(bond_length) + '_scf'
molecule = MolecularData_Dirac(geometry=geometry,
basis=basis,
charge=charge,
description=description,
data_directory=data_directory)
molecule = run_dirac(molecule,
fcidump=True,
point_nucleus=point_nucleus,
delete_input=delete_input,
delete_xyz=delete_xyz,
delete_output=delete_output,
delete_MRCONEE=delete_MRCONEE,
delete_MDCINT=delete_MDCINT,
run_ccsd=run_ccsd)
print("spinorbs = ", molecule.get_integrals_FCIDUMP()[1])
molecular_hamiltonian = molecule.get_molecular_hamiltonian()[0]
basis = 'STO-3G'
bond_length = 2.0
charge = 0
data_directory = os.getcwd()
geometry = [('Li', (0., 0., 0.)), ('H', (0., 0., bond_length))]
print()
print('#' * 40)
print('NONREL CCSD loading')
print('#' * 40)
print()
description = 'R' + str(bond_length) + '_ccsd'
molecule = MolecularData_Dirac(geometry=geometry,
basis=basis,
charge=charge,
description=description,
data_directory=data_directory)
if os.path.exists("{}/{}.hdf5".format(data_directory, molecule.name)) is False:
print(
"No file found. You should first run a calculation with save=True (see LiH_save.py)"
)
sys.exit(0)
print("HDF5 file found, loading from file. Name : {}".format(
molecule.get_from_file('name')))
print('Hartree-Fock energy of {} Hartree.'.format(
molecule.get_from_file('hf_energy')))
print('MP2 energy of {} Hartree.'.format(molecule.get_from_file('mp2_energy')))
print('CCSD energy of {} Hartree.'.format(
delete_MDCINT = True
geometry = [('Li', (0., 0., 0.)), ('H', (0., 0., bond_length))]
print()
print('#' * 40)
print('NONREL Dirac calculation')
print('#' * 40)
print()
run_ccsd = True
description = 'R' + str(bond_length) + '_ccsd'
point_nucleus = True
relativistic = False
molecule = MolecularData_Dirac(geometry=geometry,
basis=basis,
charge=charge,
description=description,
data_directory=data_directory)
molecule_ccsd = run_dirac(molecule,
fcidump=True,
point_nucleus=point_nucleus,
delete_input=delete_input,
delete_xyz=delete_xyz,
delete_output=delete_output,
delete_MRCONEE=delete_MRCONEE,
delete_MDCINT=delete_MDCINT,
relativistic=relativistic,
run_ccsd=run_ccsd)
print("spinorbs = ", molecule_ccsd.get_integrals_FCIDUMP()[1])
delete_MRCONEE = True
delete_MDCINT = True
geometry = [('He', (0., 0., 0.)), ('H', (0., 0., bond_length))]
print()
print('#' * 40)
print('NONREL CCSD Dirac calculation')
print('#' * 40)
print()
run_ccsd = True
description = 'R' + str(bond_length) + '_ccsd'
point_nucleus = True
molecule = MolecularData_Dirac(geometry=geometry,
basis=basis,
charge=charge,
description=description,
data_directory=data_directory)
molecule = run_dirac(molecule,
fcidump=True,
point_nucleus=point_nucleus,
delete_input=delete_input,
delete_xyz=delete_xyz,
delete_output=delete_output,
delete_MRCONEE=delete_MRCONEE,
delete_MDCINT=delete_MDCINT,
run_ccsd=run_ccsd)
molecular_hamiltonian = molecule.get_molecular_hamiltonian()[0]
qubit_hamiltonian = jordan_wigner(molecular_hamiltonian)
print('NONREL Dirac calculation')
print('#' * 40)
print()
run_ccsd = True
point_nucleus = True
if run_ccsd:
description = 'R' + str(bond_length) + '_ccsd'
else:
description = 'R' + str(bond_length) + '_scf'
properties = ['MOLGRD', 'DIPOLE', 'QUADRUPOLE', 'EFG', 'POLARIZABILITY']
#properties = False
molecule = MolecularData_Dirac(geometry=geometry,
basis=basis,
charge=charge,
description=description,
data_directory=data_directory)
molecule = run_dirac(molecule,
fcidump=True,
propint=propint,
properties=properties,
point_nucleus=point_nucleus,
delete_input=delete_input,
delete_xyz=delete_xyz,
delete_output=delete_output,
delete_MRCONEE=delete_MRCONEE,
delete_MDCINT=delete_MDCINT,
delete_MDPROP=delete_MDPROP,
run_ccsd=run_ccsd)
delete_MRCONEE = True
delete_MDCINT = True
geometry = [('H', (0., 0., 0.)), ('H', (0., 0., bond_length))]
print()
print('#'*40)
print('NONREL Dirac calculation')
print('#'*40)
print()
run_dft="LDA"
point_nucleus = True
description = 'R' + str(bond_length) + '_' + run_dft
molecule = MolecularData_Dirac(geometry=geometry,
basis=basis,
charge=charge,
description=description,
data_directory=data_directory)
molecule = run_dirac(molecule,
point_nucleus=point_nucleus,
delete_input=delete_input,
delete_xyz=delete_xyz,
delete_output=delete_output,
delete_MRCONEE=delete_MRCONEE,
delete_MDCINT=delete_MDCINT,
NONREL=True,
get="DFCOEF",
run_dft=run_dft)
print('DFT energy of {} Hartree.'.format(molecule.get_energies()[0]))
('H', (0., R * np.sin(angle_rad), -R * np.cos(angle_rad))),
('H', (0., -R * np.sin(angle_rad), -R * np.cos(angle_rad))),
('H', (0., -R * np.sin(angle_rad), R * np.cos(angle_rad)))]
print()
print('#' * 40)
print('NONREL Dirac calculation')
print('#' * 40)
print()
run_ccsd = True
point_nucleus = True
description = 'R' + str(R) + '_T' + str(angle) + '_ccsd'
molecule = MolecularData_Dirac(geometry=geometry,
basis=basis,
charge=charge,
description=description,
data_directory=data_directory)
molecule = run_dirac(molecule,
fcidump=True,
point_nucleus=point_nucleus,
delete_input=delete_input,
delete_xyz=delete_xyz,
delete_output=delete_output,
delete_MRCONEE=delete_MRCONEE,
delete_MDCINT=delete_MDCINT,
run_ccsd=run_ccsd)
print('Spinorbs = ', molecule.get_integrals_FCIDUMP()[1])
print('size spinorbs : {}'.format(len(molecule.get_integrals_FCIDUMP()[1])))
print('NONREL Dirac calculation')
print('#' * 40)
print()
point_nucleus = True
run_ccsd = False
if run_ccsd:
description = 'R' + str(bond_length) + '_ccsd'
else:
description = 'R' + str(bond_length) + '_scf'
save = True
properties = ['MOLGRD', 'DIPOLE', 'QUADRUPOLE', 'EFG', 'POLARIZABILITY']
molecule = MolecularData_Dirac(geometry=geometry,
basis=basis,
charge=charge,
description=description,
data_directory=data_directory)
molecule = run_dirac(molecule,
fcidump=fcidump,
point_nucleus=point_nucleus,
properties=properties,
save=save,
delete_input=delete_input,
delete_xyz=delete_xyz,
delete_output=delete_output,
delete_MRCONEE=delete_MRCONEE,
delete_MDCINT=delete_MDCINT)
print('Hartree-Fock energy of {} Hartree. From the hdf5 file: {}'.format(
bond_length = 2.0
multiplicity = 1
charge = 0
data_directory=os.getcwd()
geometry = [('Li', (0., 0., 0.)), ('H', (0., 0., bond_length))]
print()
print('#'*40)
print('NONREL CCSD loading')
print('#'*40)
print()
description = 'R' + str(bond_length) + '_ccsd'
molecule = MolecularData_Dirac(geometry=geometry,
basis=basis,
multiplicity=multiplicity,
charge=charge,
description=description,
data_directory=data_directory)
if os.path.exists("{}/{}.hdf5".format(data_directory,molecule.name)) is False:
print("No file found. You should first run a calculation with save=True (see LiH_save.py")
sys.exit(0)
print("HDF5 file found, loading from file. Name : {}".format(molecule.get_from_file('name')))
print('Hartree-Fock energy of {} Hartree.'.format(molecule.get_from_file('hf_energy')))
print('MP2 energy of {} Hartree.'.format(molecule.get_from_file('mp2_energy')))
print('CCSD energy of {} Hartree.'.format(molecule.get_from_file('ccsd_energy')))
E_core=molecule.get_from_file('nuclear_repulsion')
one_body_coeff = molecule.get_from_file('one_body_coefficients')
two_body_coeff = molecule.get_from_file('two_body_coefficients')