def test_duccsdtq():
"""Test projective factorized UCCSDTQ on Ne using RHF/cc-pVDZ orbitals"""
import forte.proc.scc as scc
import forte
import psi4
forte.startup()
ref_energy = -128.679023738907
geom = "Ne"
scf_energy, psi4_wfn = forte.utils.psi4_scf(geom,
basis='cc-pVDZ',
reference='RHF')
forte_objs = forte.utils.prepare_forte_objects(
psi4_wfn, mo_spaces={'FROZEN_DOCC': [1, 0, 0, 0, 0, 0, 0, 0]})
calc_data = scc.run_cc(forte_objs[1],
forte_objs[2],
forte_objs[3],
cc_type='ducc',
max_exc=4,
e_convergence=1.0e-11)
forte.cleanup()
psi4.core.clean()
energy = calc_data[-1][1]
print(f' HF energy: {scf_energy}')
print(f' DUCCSDTQ energy: {energy}')
print(f' E - Eref: {energy - ref_energy}')
assert energy == pytest.approx(ref_energy, 1.0e-11)
def test_ccsdtq():
"""Test CCSDTQ on H4 using RHF/DZ orbitals"""
import pytest
import forte.proc.scc as scc
import forte
import psi4
ref_energy = -2.225370535177 # from psi4
geom = """
H 0.0 0.0 0.0
H 0.0 0.0 1.0
H 0.0 0.0 2.0
H 0.0 0.0 3.0
"""
scf_energy, psi4_wfn = forte.utils.psi4_scf(geom, basis='DZ', reference='RHF')
forte_objs = forte.utils.prepare_forte_objects(psi4_wfn, mo_spaces={})
calc_data = scc.run_cc(
forte_objs['as_ints'], forte_objs['scf_info'], forte_objs['mo_space_info'], cc_type='cc', max_exc=4
)
psi4.core.clean()
energy = calc_data[-1][1]
print(f' HF energy: {scf_energy}')
print(f' CCSDTQ energy: {energy}')
print(f' E - Eref: {energy - ref_energy}')
assert energy == pytest.approx(ref_energy, 1.0e-11)
def test_uccsd_8():
"""Test projective unlinked UCCSD on H4 using RHF/STO-3G orbitals"""
import pytest
import forte.proc.scc as scc
import forte
import psi4
forte.startup()
ref_energy = -1.9976233094 # from Jonathon
geom = """
H 0.0 0.0 0.0
H 0.0 0.0 1.5
H 0.0 0.0 3.0
H 0.0 0.0 4.5
"""
scf_energy, psi4_wfn = forte.utils.psi4_scf(geom, basis='sto-3g', reference='RHF')
forte_objs = forte.utils.prepare_forte_objects(psi4_wfn, mo_spaces={})
calc_data = scc.run_cc(
forte_objs[1], forte_objs[2], forte_objs[3], cc_type='ucc', max_exc=2, e_convergence=1.0e-10, linked=False
)
forte.cleanup()
psi4.core.clean()
energy = calc_data[-1][2]
print(f' HF energy: {scf_energy}')
print(f' CCSD energy: {energy}')
print(f' corr. energy: {energy - scf_energy}')
assert energy == pytest.approx(ref_energy, 1.0e-6)
def test_ccsdtq_3():
"""Test CCSDTQ on Ne using RHF/cc-pVDZ orbitals"""
import forte.proc.scc as scc
import forte
import psi4
ref_energy = -128.679014931 # from Evangelista, J. Chem. Phys. 134, 224102 (2011).
geom = "Ne"
scf_energy, psi4_wfn = forte.utils.psi4_scf(geom,
basis='cc-pVDZ',
reference='RHF')
forte_objs = forte.utils.prepare_forte_objects(
psi4_wfn, mo_spaces={'FROZEN_DOCC': [1, 0, 0, 0, 0, 0, 0, 0]})
calc_data = scc.run_cc(forte_objs['as_ints'],
forte_objs['scf_info'],
forte_objs['mo_space_info'],
cc_type='cc',
max_exc=4,
e_convergence=1.0e-12)
psi4.core.clean()
energy = calc_data[-1][1]
print(energy - ref_energy)
assert energy == pytest.approx(ref_energy, 1.0e-9)
def test_duccsd():
"""Test projective factorized UCCSDT on Ne using RHF/cc-pVDZ orbitals"""
import pytest
import forte.proc.scc as scc
import forte
import psi4
ref_energy = -128.677997285129
geom = "Ne"
scf_energy, psi4_wfn = forte.utils.psi4_scf(geom,
basis='cc-pVDZ',
reference='RHF')
forte_objs = forte.utils.prepare_forte_objects(
psi4_wfn, mo_spaces={'FROZEN_DOCC': [1, 0, 0, 0, 0, 0, 0, 0]})
calc_data = scc.run_cc(forte_objs['as_ints'],
forte_objs['scf_info'],
forte_objs['mo_space_info'],
cc_type='ducc',
max_exc=2,
e_convergence=1.0e-10)
psi4.core.clean()
energy = calc_data[-1][1]
print(f' HF energy: {scf_energy}')
print(f' DUCCSD energy: {energy}')
print(f' E - Eref: {energy - ref_energy}')
assert energy == pytest.approx(ref_energy, 1.0e-11)
def test_uccsd():
"""Test projective UCCSD on H2 using RHF/DZ orbitals"""
import pytest
import forte.proc.scc as scc
import forte
import psi4
ref_energy = -1.126712715716011 # UCCSD = FCI energy from psi4
geom = """
H
H 1 1.0
"""
scf_energy, psi4_wfn = forte.utils.psi4_scf(geom,
basis='DZ',
reference='RHF')
forte_objs = forte.utils.prepare_forte_objects(psi4_wfn, mo_spaces={})
calc_data = scc.run_cc(forte_objs['as_ints'],
forte_objs['scf_info'],
forte_objs['mo_space_info'],
cc_type='ucc',
max_exc=2,
e_convergence=1.0e-11)
psi4.core.clean()
energy = calc_data[-1][1]
print(f' HF energy: {scf_energy}')
print(f' UCCSD energy: {energy}')
print(f' E - Eref: {energy - ref_energy}')
assert energy == pytest.approx(ref_energy, 1.0e-11)
def test_duccsdt():
"""Test projective factorized UCCSDT on Ne using RHF/cc-pVDZ orbitals"""
ref_energy = -128.679016191303 # this number was obtained with the on_the_fly implementation
geom = "Ne"
scf_energy, psi4_wfn = forte.utils.psi4_scf(geom,
basis='cc-pVDZ',
reference='RHF')
forte_objs = forte.utils.prepare_forte_objects(
psi4_wfn, mo_spaces={'FROZEN_DOCC': [1, 0, 0, 0, 0, 0, 0, 0]})
calc_data = scc.run_cc(forte_objs['as_ints'],
forte_objs['scf_info'],
forte_objs['mo_space_info'],
cc_type='ducc',
max_exc=3,
e_convergence=1.0e-11)
psi4.core.clean()
energy = calc_data[-1][1]
print(f' HF energy: {scf_energy}')
print(f' DUCCSDT energy: {energy}')
print(f' E - Eref: {energy - ref_energy}')
assert energy == pytest.approx(ref_energy, 1.0e-11)
def test_uccsd_2():
"""Test projective UCCSD on Ne using RHF/cc-pVDZ orbitals"""
import forte.proc.scc as scc
import forte
import psi4
forte.startup()
ref_energy = -128.677999887 # from Evangelista, J. Chem. Phys. 134, 224102 (2011).
geom = "Ne"
scf_energy, psi4_wfn = forte.utils.psi4_scf(geom, basis='cc-pVDZ', reference='RHF')
forte_objs = forte.utils.prepare_forte_objects(psi4_wfn, mo_spaces={'FROZEN_DOCC': [1, 0, 0, 0, 0, 0, 0, 0]})
calc_data = scc.run_cc(forte_objs[1], forte_objs[2], forte_objs[3], cc_type='ucc', max_exc=2, e_convergence=1.0e-10)
forte.cleanup()
psi4.core.clean()
energy = calc_data[-1][1]
print(f' HF energy: {scf_energy}')
print(f' UCCSD energy: {energy}')
print(f' E - Eref: {energy - ref_energy}')
assert energy == pytest.approx(ref_energy, 1.0e-11)
def test_uccsd_3():
"""Test projective UCCSD on Ne using RHF/cc-pVDZ orbitals"""
import forte.proc.scc as scc
import forte
import psi4
import os.path
forte.startup()
ref_energy = -107.655681875111
psi4.set_options({'FORTE__FROZEN_DOCC': [2]})
options = forte.prepare_forte_options()
forte_objects = forte.prepare_forte_objects_from_fcidump(
options, os.path.dirname(__file__))
state_weights_map, mo_space_info, scf_info, fcidump = forte_objects
ints = forte.make_ints_from_fcidump(fcidump, options, mo_space_info)
as_ints = forte.make_active_space_ints(mo_space_info, ints, 'CORRELATED',
[])
calc_data = scc.run_cc(as_ints,
scf_info,
mo_space_info,
cc_type='ucc',
max_exc=2,
e_convergence=1.0e-10)
forte.cleanup()
psi4.core.clean()
energy = calc_data[-1][1]
print(f' UCCSD energy: {energy}')
assert energy == pytest.approx(ref_energy, 1.0e-9)
def test_ccsd():
"""Test CCSD on H2 using RHF/DZ orbitals"""
import pytest
import forte.proc.scc as scc
import forte
import psi4
forte.startup()
ref_energy = -1.126712715716011 # CCSD = FCI energy from psi4
geom = """
H
H 1 1.0
"""
scf_energy, psi4_wfn = forte.utils.psi4_scf(geom, basis='DZ', reference='RHF')
forte_objs = forte.utils.prepare_forte_objects(psi4_wfn, mo_spaces={})
calc_data = scc.run_cc(
forte_objs[1], forte_objs[2], forte_objs[3], cc_type='dcc', max_exc=2, e_convergence=1.0e-11, on_the_fly=True
)
forte.cleanup()
psi4.core.clean()
energy = calc_data[-1][1]
print(f' HF energy: {scf_energy}')
print(f' CCSD energy: {energy}')
print(f' E - Eref: {energy - ref_energy}')
assert energy == pytest.approx(ref_energy, 1.0e-11)
def test_ul_uccsd_1():
"""Test projective unlinked UCCSD on H4 using RHF/STO-3G orbitals"""
import pytest
import forte.proc.scc as scc
import forte
import psi4
import os.path
forte.startup()
ref_energy = -1.9437216535661626 # from Jonathon
psi4.set_options({
'FORTE__FCIDUMP_FILE': 'INTDUMP2',
'FORTE__FCIDUMP_DOCC': [2],
'FORTE__FROZEN_DOCC': [0],
})
options = forte.prepare_forte_options()
forte_objects = forte.prepare_forte_objects_from_fcidump(
options, os.path.dirname(__file__))
state_weights_map, mo_space_info, scf_info, fcidump = forte_objects
ints = forte.make_ints_from_fcidump(fcidump, options, mo_space_info)
as_ints = forte.make_active_space_ints(mo_space_info, ints, 'CORRELATED',
[])
calc_data = scc.run_cc(as_ints,
scf_info,
mo_space_info,
cc_type='ucc',
max_exc=2,
e_convergence=1.0e-10,
linked=False,
diis_start=2)
forte.cleanup()
psi4.core.clean()
energy = calc_data[-1][2]
assert energy == pytest.approx(ref_energy, 1.0e-6)
def test_uccsd_4():
"""Test projective UCCSD on Ne using RHF/cc-pVDZ orbitals"""
import pytest
import forte.proc.scc as scc
import forte
import psi4
forte.startup()
ref_energy = -107.655681875111
geom = """
N
N 1 1.3
symmetry c1
"""
scf_energy, psi4_wfn = forte.utils.psi4_scf(geom,
basis='sto-3g',
reference='RHF')
forte_objs = forte.utils.prepare_forte_objects(
psi4_wfn, mo_spaces={'frozen_docc': [2]})
calc_data = scc.run_cc(forte_objs[1],
forte_objs[2],
forte_objs[3],
cc_type='ucc',
max_exc=2,
e_convergence=1.0e-10)
forte.cleanup()
psi4.core.clean()
energy = calc_data[-1][1]
print(f' HF energy: {scf_energy}')
print(f' CCSD energy: {energy}')
print(f' corr. energy: {energy - scf_energy}')
assert energy == pytest.approx(ref_energy, 1.0e-9)
def test_ccsdtq_2():
"""Test CCSDTQ on H4 using RHF/cc-pVDZ orbitals"""
import pytest
import forte.proc.scc as scc
import forte
import psi4
forte.startup()
ref_energy = -2.253982496764673 # from psi4
geom = """
H 0.0 0.0 0.0
H 0.0 0.0 1.0
H 0.0 0.0 2.0
H 0.0 0.0 3.0
"""
scf_energy, psi4_wfn = forte.utils.psi4_scf(geom,
basis='cc-pVDZ',
reference='RHF')
forte_objs = forte.utils.prepare_forte_objects(psi4_wfn, mo_spaces={})
calc_data = scc.run_cc(forte_objs[1],
forte_objs[2],
forte_objs[3],
cc_type='cc',
max_exc=4,
e_convergence=1.0e-12)
forte.cleanup()
psi4.core.clean()
energy = calc_data[-1][1]
print(f' HF energy: {scf_energy}')
print(f' CCSDTQ energy: {energy}')
print(f' E - Eref: {energy - ref_energy}')
assert energy == pytest.approx(ref_energy, 1.0e-11)
def test_ccsd_3():
"""Test CCSD on H4 using RHF/DZ orbitals"""
import pytest
import forte.proc.scc as scc
import forte
import psi4
forte.startup()
ref_energy = -2.225059801642 # from psi4
geom = """
H 0.0 0.0 0.0
H 0.0 0.0 1.0
H 0.0 0.0 2.0
H 0.0 0.0 3.0
"""
scf_energy, psi4_wfn = forte.utils.psi4_scf(geom,
basis='DZ',
reference='RHF')
forte_objs = forte.utils.prepare_forte_objects(psi4_wfn, mo_spaces={})
calc_data = scc.run_cc(forte_objs[1],
forte_objs[2],
forte_objs[3],
cc_type='cc',
max_exc=2,
on_the_fly=True)
forte.cleanup()
psi4.core.clean()
energy = calc_data[-1][1]
print(f' HF energy: {scf_energy}')
print(f' CCSD energy: {energy}')
print(f' E - Eref: {energy - ref_energy}')
assert energy == pytest.approx(ref_energy, 1.0e-11)
def test_uccsd_7():
"""Test projective linearized unliked UCCSDT = CISDT on H4 using RHF/STO-3G orbitals"""
import pytest
import forte.proc.scc as scc
import forte
import psi4
ref_energy = -1.9824130356 # from CISDT
geom = """
H 0.0 0.0 0.0
H 0.0 0.0 1.5
H 0.0 0.0 3.0
H 0.0 0.0 4.5
"""
scf_energy, psi4_wfn = forte.utils.psi4_scf(geom,
basis='sto-3g',
reference='RHF')
forte_objs = forte.utils.prepare_forte_objects(psi4_wfn, mo_spaces={})
calc_data = scc.run_cc(forte_objs['as_ints'],
forte_objs['scf_info'],
forte_objs['mo_space_info'],
cc_type='ucc',
max_exc=3,
e_convergence=1.0e-10,
linked=False,
maxk=1)
psi4.core.clean()
energy = calc_data[-1][1]
print(f' HF energy: {scf_energy}')
print(f' CCSD energy: {energy}')
print(f' corr. energy: {energy - scf_energy}')
assert energy == pytest.approx(ref_energy, 1.0e-9)
def test_ccsd2():
"""Test CCSD on H2 using RHF/DZ orbitals"""
import forte.proc.scc as scc
import forte
import psi4
forte.startup()
ref_energy = -76.237730204702288 # CCSD energy from psi4
geom = """
O
H 1 1.0
H 1 1.0 2 104.5
"""
scf_energy, psi4_wfn = forte.utils.psi4_scf(geom,
basis='cc-pVDZ',
reference='RHF')
forte_objs = forte.utils.prepare_forte_objects(psi4_wfn, mo_spaces={})
calc_data = scc.run_cc(forte_objs[1],
forte_objs[2],
forte_objs[3],
cc_type='cc',
max_exc=2,
e_convergence=1.0e-6,
r_convergence=1.0e-4,
compute_threshold=1.0e-6,
on_the_fly=True)
forte.cleanup()
psi4.core.clean()
energy = calc_data[-1][1]
print(f' HF energy: {scf_energy}')
print(f' CCSD energy: {energy}')
print(f' E - Eref: {energy - ref_energy}')
