def test_psi4_driver():
""" Runs mp2/CBS for O2 and compare against psi4 """
options = {
"energy_regex":
PSI_SCF,
"xtpl_templates":
[["templates/psi_O2_mp2qz.dat", "templates/psi_O2_mp2tz.dat"],
["templates/psi_O2_mp2qz.dat", "templates/psi_O2_mp2tz.dat"]],
"xtpl_names": [["mp2_qz", "mp2_tz"], ["mp2_qz", "mp2_tz"]],
"xtpl_basis_sets": [[4, 3], [4, 3]],
"xtpl_regexes": [[PSI_MP2], [PSI_SCF]],
"xtpl_programs":
"psi4",
"max_force_g_convergence":
1e-6
}
if 'vlogin' in socket.gethostname():
options.update({"xtpl_queues": "gen4.q"})
if 'ss-sub' in socket.gethostname():
options.update({"xtpl_queues": "batch"})
gradient, energy, molecule = optavc.run_optavc('opt', options)
assert math.isclose(energy, -150.200365229198, rel_tol=0, abs_tol=1e-6)
def test_xtpl_cfour():
"""cfour CCSD(T) + mp2/CBS using gradients - compare to psi4 w/cfour interface """
options = {
"energy_regex":
PSI_SCF,
"xtpl_templates": [[
"templates/psi_O2_mp2qz_grad.dat",
"templates/psi_O2_mp2tz_grad.dat"
],
[
"templates/psi_O2_scfqz_grad.dat",
"templates/psi_O2_scftz_grad.dat"
]],
"xtpl_regexes": [[PSI_MP2], [PSI_MP2]],
"xtpl_dertypes":
"gradient",
"xtpl_programs":
"psi4",
"xtpl_names": [["mp2_qz", "mp2_tz"], ["scf_qz", "scf_tz"]],
"xtpl_deriv_regexes":
PSI4_GRAD,
"xtpl_basis_sets": [[4, 3], [4, 3]],
"delta_templates":
[["templates/cfour_O2_ccsdt.dat", "templates/cfour_O2_mp2.dat"]],
"delta_regexes": [[C4_ENERGY, C4_ENERGY]],
"delta_dertypes":
"gradient",
"delta_programs": [["cfour@2+mpi", "cfour@2~mpi"]],
"delta_names": [["c4_grad1", "c4_grad2"]],
"max_force_g_convergence":
1e-6
}
if 'vlogin' in socket.gethostname():
options.update({"delta_queues": "gen4.q", "xtpl_queues": "gen4.q"})
if 'ss-sub' in socket.gethostname():
options.update({"delta_queues": "batch", "xtpl_queues": "batch"})
gradient, energy, molecule = optavc.run_optavc("opt", options)
assert math.isclose(energy, -149.700965645798, rel_tol=1.e-05)
def test_xtpl_molpro():
"""Run molpro CCSD(T) + mp2/CBS - no comparison """
options = {
"energy_regex":
PSI_SCF,
"xtpl_templates":
[["templates/psi_O2_mp2qz.dat", "templates/psi_O2_mp2tz.dat"],
["templates/psi_O2_mp2qz.dat", "templates/psi_O2_mp2tz.dat"]],
"xtpl_regexes": [[PSI_MP2], [PSI_SCF]],
"xtpl_names": [["mp2_qz", "mp2_tz"], ["mp2_qz", "mp2_tz"]],
"xtpl_basis_sets": [[4, 3], [4, 3]],
"xtpl_programs":
"psi4",
"scf_xtpl":
False,
"delta_templates": [["templates/molpro_O2_ccsdt.dat"]],
"delta_regexes": [[MOLPRO_CCSDT, MOLPRO_MP2]],
"delta_programs":
"[email protected]+mpi",
"max_force_g_convergence":
1e-7
}
if 'vlogin' in socket.gethostname():
options.update({"delta_queues": "gen4.q", "xtpl_queues": "gen4.q"})
if 'ss-sub' in socket.gethostname():
options.update({"delta_queues": "batch", "xtpl_queues": "batch"})
gradient, energy, molecule = optavc.run_optavc('opt', options)
p4mol = molecule.cast_to_psi4_molecule_object()
assert math.isclose(p4mol.nuclear_repulsion_energy(),
28.028875150649082,
rel_tol=0,
abs_tol=1e-4)
import optavc
options_kwargs = {
'template_file_path': "template.dat",
'deriv_regex': r"\s*-Total\s[Gg]radient:\n\s*Atom\s*X\s*Y\s*Z\n(\s*-*)*\n",
'energy_regex': r"\s*@DF-RHF Final Energy:\s+(-\d+\.\d+)",
'program': "psi4",
'input_name': "input.dat",
'output_name': "output.dat",
'maxiter': 20,
'dertype': 'GRADIENT'
}
optavc.run_optavc("OPT", options_kwargs, restart_iteration=0)
import optavc
options_kwargs = {
'template_file_path': "template.dat",
'energy_regex': r"@DF-RHF Final Energy:\s+(-\d+\.\d+)",
'success_regex': r"\*\*\* P[Ss][Ii]4 exiting successfully.",
'program': "psi4",
'input_name': "input.dat",
'output_name': "output.dat"
}
optavc.run_optavc("FREQUENCIES", options_kwargs, sow=False)
import optavc
options = {
'program': 'psi4',
'template_file_path': 'template.dat',
'energy_regex': r'Stephenergy (-\d*.\d*)',
'time_limit': '6-20:00:00',
'queue': 'batch',
'max_force_g_convergence': 1e-7,
'nslots': '12',
'memory': '5GB',
'name': 'h2o_o_cs'
}
optavc.run_optavc('OPT', options)
import optavc
options_kwargs = {
'template_file_path': "template.dat",
'energy_regex': r"@DF-RHF Final Energy:\s+(-\d+\.\d+)",
'success_regex': r"\*\*\* P[Ss][Ii]4 exiting successfully.",
'program': "psi4",
'input_name': "input.dat",
'output_name': "output.dat"
}
optavc.run_optavc("HESSIAN", options_kwargs, sow=True)
import optavc
options = {
'program': 'psi4',
'template_file_path': 'template.dat',
'energy_regex': r'Stephenergy (-\d*.\d*)',
'time_limit': '6-20:00:00',
'queue': 'batch',
'max_force_g_convergence': 1e-7,
'nslots': '12',
'memory': '5GB',
'name':'h2o_o'
}
optavc.run_optavc('HESS', options, sow = True)
'sap2test',
'nslots':
5,
'memory':
'5GB',
'queue':
'batch',
'time_limit':
'00:00:40',
'max_force_g_convergence':
1e-7,
'ensure_bt_convergence':
True,
'xtpl_templates': ["template1.dat", "template2.dat"],
'xtpl_programs': ["psi4@master"],
'xtpl_energy': [
r"\s+\s+CCSD\scorrelation\senergy\s+=\s*(-\d*.\d*)",
r"\s*MP2\/QZ\scorrelation\senergy\s*(-\d*.\d*)",
r"\s*MP2\/TZ\scorrelation\senergy\s*(-\d*.\d*)",
r"\s+MP2\scorrelation\senergy\s+=\s+(-\d*.\d*)",
r"\s*SCF\/QZ\s+reference\senergy\s*(-\d*.\d*)"
],
'xtpl_corrections':
r"\s*\(T\)\senergy\s*=\s*(-\d*.\d*)",
'xtpl_success': [r"beer"],
'xtpl_basis_sets': [4, 3],
'xtpl_input_style': [2, 2]
}
optavc.run_optavc('opt', options_kwargs)
import optavc
options = {
'program': 'psi4',
'template_file_path': 'template.dat',
'energy_regex': r'Stephenergy (-\d*.\d*)',
'time_limit': '6-20:00:00',
'queue': 'batch',
'max_force_g_convergence': 1e-7,
'nslots': '12',
'memory': '5GB',
'name':'cs'
}
optavc.run_optavc('HESS', options, sow = False)
import optavc
options = {
'program': 'psi4',
'template_file_path': 'template.dat',
'energy_regex': r'Stephenergy (-\d*.\d*)',
'time_limit': '6-20:00:00',
'queue': 'batch',
'max_force_g_convergence': 1e-7,
'nslots': '12',
'memory': '48GB',
'name': 'ccsd_t_tz'
}
optavc.run_optavc('OPT', options, restart_iteration=19)
import optavc
options_kwargs = {
'template_file_path': "template.dat",
'energy_regex': r"@DF-RHF Final Energy:\s+(-\d+\.\d+)",
'success_regex': r"\*\*\* P[Ss][Ii]4 exiting successfully.",
'queue': "gen3.q",
'program': "psi4@master",
'input_name': "input.dat",
'output_name': "output.dat",
'job_array': True,
'findif': {
"hessian_write": True, #ALWAYS have this on
"normal_modes_write": True
}
}
optavc.run_optavc("HESS", options_kwargs, path="HESS", sow=False)
