def test_1():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {
"basis": "6-31G*",
'num_roots': 4,
'e_convergence': 1e-10,
'd_convergence': 1e-10,
'guess': 'gwh'
}
sf_opts = {"NUM_ROOTS": 4}
J_ref = np.array([[0.0, -0.013540914654, -0.013265541784, -0.000536323049],
[-0.013540914654, 0.0, -0.000536323049, -0.013265541784],
[-0.013265541784, -0.000536323049, 0.0, -0.000033980621],
[-0.000536323049, -0.013265541784, -0.000033980621,
0.0]])
wfn = sf_ip_ea.fock_ci(1,
1,
h4,
conf_space="",
ref_opts=options,
sf_opts=sf_opts)
J = bloch.do_bloch(wfn, 4)
assert np.allclose(J, J_ref)
def test_2():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {
"basis": "cc-pvdz",
'num_roots': 4,
'diis_start': 20,
'e_convergence': 1e-10,
'd_convergence': 1e-10,
'calc_s_squared': True,
'scf_type': 'pk'
}
expected = [
-108.630935262330539, -108.630935262330468, -108.431711959124172,
-108.431711959124172
]
wfn = sf_ip_ea.fock_ci(0,
1,
n2_3,
conf_space="",
ref_opts=options,
sf_opts={'NUM_ROOTS': 4})
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_2():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {
"basis": "cc-pvdz",
'num_roots': 4,
'diis_start': 20,
'e_convergence': 1e-10,
'd_convergence': 1e-10,
'calc_s_squared': True,
'scf_type': 'pk'
}
expected = [
-108.714414191343366, -108.714414191343309, -108.525930630249476,
-108.525930630249221
]
wfn = sf_ip_ea.fock_ci(0,
1,
n2_3,
conf_space="p",
ref_opts=options,
sf_opts={'NUM_ROOTS': 4})
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_1():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {
'basis': 'cc-pvdz',
'e_convergence': 1e-10,
'd_convergence': 1e-10,
'scf_type': 'direct'
}
expected = [
-108.696835145327, -108.662316272217, -108.662316272217,
-108.480005065603, -108.480005065603, -108.438584969439,
-108.362904257363
]
sf_options = {
'SF_DIAG_METHOD': 'DAVIDSON',
'NUM_ROOTS': 7,
'INTEGRAL_TYPE': 'full',
'frozen_virt': 5,
'frozen_core': 3
}
wfn = sf_ip_ea.fock_ci(1,
1,
n2_7,
conf_space="h,p",
ref_opts=options,
sf_opts=sf_options)
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_2():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {
"basis": "cc-pvdz",
'num_roots': 4,
'diis_start': 20,
'e_convergence': 1e-10,
'd_convergence': 1e-10,
'scf_type': 'direct'
}
sf_opts = {"NUM_ROOTS": 4}
expected = [
-108.779860044370, -108.717563861440, -108.717563861440,
-108.711324264599
]
wfn = sf_ip_ea.fock_ci(1,
1,
n2_3,
conf_space="",
ref_opts=options,
sf_opts=sf_opts)
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_2():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
expected = [-108.845616548841292, -108.779860044401957, -108.717563861488429, -108.717563861488415]
options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10}
wfn = sf_ip_ea.fock_ci( 2, 2, n2_3, conf_space="", ref_opts=options, sf_opts={'NUM_ROOTS': 6} )
for i, exp in enumerate(expected):
assert abs(wfn.e[i] - exp) < threshold
def test_1():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
expected = [-108.774549178387815, -108.771464507398591, -108.766379708729502, -108.672439123596263]
options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10}
wfn = sf_ip_ea.fock_ci( 2, 2, n2_7, conf_space="", ref_opts=options, sf_opts={'NUM_ROOTS': 4} )
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_1():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10}
expected = [-108.600832070120390, -108.592328021131834, -108.589663624526210, -108.589663624526196]
wfn = sf_ip_ea.fock_ci( 1, 2, n2_7, conf_space="", ref_opts=options, sf_opts={'NUM_ROOTS': 4} )
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_3():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
expected = [-149.594136747555211, -149.592058111435961]
options = {"basis": "cc-pvdz", 'e_convergence': 1e-10, 'd_convergence': 1e-10}
wfn = sf_ip_ea.fock_ci( 2, 2, o2, conf_space="", ref_opts=options, sf_opts={'NUM_ROOTS': 2} )
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_3():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {"basis": "cc-pvdz", 'e_convergence': 1e-10, 'd_convergence': 1e-10, 'diag_method': 'rsp'}
expected = [-149.578582948707009, -149.551809417080619]
wfn = sf_ip_ea.fock_ci( 1, 2, o2, conf_space="p", ref_opts=options, sf_opts={'NUM_ROOTS': 2} )
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_2():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10}
expected = [-108.299904314302950, -108.247296829002906, -108.236785088491118, -108.236785088490976]
wfn = sf_ip_ea.fock_ci( 1, 0, n2_3, conf_space="h", ref_opts=options, sf_opts={'NUM_ROOTS': 8} )
for i, exp in enumerate(expected):
assert abs(exp - wfn.e[i]) < threshold
def test_2():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10, 'calc_s_squared': True, 'scf_type': 'pk'}
expected = [-108.230235021686696, -108.230235021686696, -108.042026971032641, -108.042026971032641]
wfn = sf_ip_ea.fock_ci( 1, 0, n2_3, conf_space="", ref_opts=options, sf_opts={'NUM_ROOTS': 4} )
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_1():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10}
expected = [-108.607407879403027, -108.570261189159140, -108.570261189158586, -108.537213794308300]
wfn = sf_ip_ea.fock_ci( 0, 1, n2_7, conf_space="h", ref_opts=options, sf_opts={'NUM_ROOTS': 4} )
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_1():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10}
expected = [-108.257015341635110, -108.220329170163453, -108.220329170162785, -108.199753179193195]
wfn = sf_ip_ea.fock_ci( 1, 0, n2_7, conf_space="h", ref_opts=options, sf_opts={'NUM_ROOTS': 4} )
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_1():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10}
expected = [-108.702150563660652, -108.694275589992642, -108.690906433444567, -108.690906433441370]
wfn = sf_ip_ea.fock_ci( 1, 2, n2_7, conf_space="p", ref_opts=options, sf_opts={'NUM_ROOTS': 4} )
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_1():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20, 'e_convergence': 1e-10, 'd_convergence': 1e-10}
expected = [-108.250639578975210, -108.216113001125137, -108.216113001125137, -108.194918023564696]
wfn = sf_ip_ea.fock_ci( 1, 0, n2_7, conf_space="", ref_opts=options, sf_opts={'NUM_ROOTS': 4} )
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_3():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {"basis": "cc-pvdz", 'e_convergence': 1e-10, 'd_convergence': 1e-10, 'diag_method': 'rsp'}
expected = [-149.083861036267706, -149.083861036267706]
wfn = sf_ip_ea.fock_ci( 1, 0, o2, conf_space="", ref_opts=options, sf_opts={'NUM_ROOTS': 2} )
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_3():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {"basis": "cc-pvdz", 'e_convergence': 1e-10, 'd_convergence': 1e-10,
'diag_method': 'rsp', 'scf_type': 'df', 'scf_type': 'direct'}
expected = [-149.609461120738757, -149.561899036996437]
sf_opts = {"NUM_ROOTS": 2, 'INTEGRAL_TYPE': 'DF'}
wfn = sf_ip_ea.fock_ci(1, 1, o2, conf_space="", ref_opts=options, sf_opts=sf_opts)
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_1():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {"basis": "cc-pvdz", 'num_roots': 4, 'diis_start': 20,
'e_convergence': 1e-10, 'd_convergence': 1e-10, 'scf_type': 'direct'}
sf_opts = {"NUM_ROOTS": 4, 'INTEGRAL_TYPE': 'DF'}
expected = [-108.771464507401, -108.766379708730, -108.672439123601, -108.667055270021]
wfn = sf_ip_ea.fock_ci(1, 1, n2_7, conf_space="", ref_opts = options, sf_opts=sf_opts)
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_3():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {
"basis": "cc-pvdz",
'e_convergence': 1e-10,
'd_convergence': 1e-10
}
expected = [-149.207583364661616, -149.171950340935524]
wfn = sf_ip_ea.fock_ci(2,
1,
o2,
conf_space="h",
ref_opts=options,
sf_opts={'NUM_ROOTS': 2})
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_3():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
expected = [-149.609461120738501, -149.562132340061027]
options = {
"basis": "cc-pvdz",
'e_convergence': 1e-10,
'd_convergence': 1e-10,
'diag_method': 'rsp'
}
wfn = sf_ip_ea.fock_ci(1,
1,
o2,
conf_space="p",
ref_opts=options,
sf_opts={'NUM_ROOTS': 2})
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_1():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {
"basis": "cc-pvdz",
'num_roots': 4,
'diis_start': 20,
'e_convergence': 1e-10,
'd_convergence': 1e-10
}
expected = [
-108.702150564183071, -108.671498149899762, -108.671498149899747,
-108.637557014379681
]
wfn = sf_ip_ea.fock_ci(0,
1,
n2_7,
conf_space="p",
ref_opts=options,
sf_opts={'NUM_ROOTS': 4})
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_2():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {
"basis": "cc-pvdz",
'num_roots': 4,
'diis_start': 20,
'e_convergence': 1e-10,
'd_convergence': 1e-10
}
expected = [
-108.344924167067447, -108.310124617612658, -108.310124617612630,
-108.299904314118322
]
wfn = sf_ip_ea.fock_ci(2,
1,
n2_3,
conf_space="h",
ref_opts=options,
sf_opts={'NUM_ROOTS': 4})
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_1():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {
"basis": "cc-pvdz",
'num_roots': 4,
'diis_start': 20,
'e_convergence': 1e-10,
'd_convergence': 1e-10
}
expected = [
-108.257015341634414, -108.250447679154192, -108.231958280565408,
-108.231958280565280
]
wfn = sf_ip_ea.fock_ci(2,
1,
n2_7,
conf_space="h",
ref_opts=options,
sf_opts={'NUM_ROOTS': 4})
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_2():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
expected = [
-108.779860044369755, -108.717563861440979, -108.717563861440254,
-108.711324264599568
]
options = {
"basis": "cc-pvdz",
'num_roots': 4,
'diis_start': 20,
'e_convergence': 1e-10,
'd_convergence': 1e-10
}
wfn = sf_ip_ea.fock_ci(1,
1,
n2_3,
conf_space="h",
ref_opts=options,
sf_opts={'NUM_ROOTS': 4})
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_2():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
expected = [
-108.787240209836739, -108.729125830987144, -108.729125830987130,
-108.711324264599156
]
options = {
"basis": "cc-pvdz",
'num_roots': 4,
'diis_start': 20,
'e_convergence': 1e-10,
'd_convergence': 1e-10
}
wfn = sf_ip_ea.fock_ci(1,
1,
n2_3,
conf_space="p",
ref_opts=options,
sf_opts={'NUM_ROOTS': 4})
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_1():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
expected = [
-108.773240258070189, -108.766379708729545, -108.677933383504808,
-108.671261012421127
]
options = {
"basis": "cc-pvdz",
'num_roots': 4,
'diis_start': 20,
'e_convergence': 1e-10,
'd_convergence': 1e-10
}
wfn = sf_ip_ea.fock_ci(1,
1,
n2_7,
conf_space="p",
ref_opts=options,
sf_opts={'NUM_ROOTS': 4})
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_1():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
expected = [
-108.773794540919084, -108.766379708728593, -108.678161601827213,
-108.671575459342051
]
options = {
"basis": "cc-pvdz",
'num_roots': 4,
'diis_start': 20,
'e_convergence': 1e-10,
'd_convergence': 1e-10
}
wfn = sf_ip_ea.fock_ci(1,
1,
n2_7,
conf_space="h,p",
ref_opts=options,
sf_opts={'NUM_ROOTS': 4})
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_1():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
options = {
"basis": "cc-pvdz",
'num_roots': 4,
'diis_start': 20,
'e_convergence': 1e-10,
'd_convergence': 1e-10
}
expected = [
-108.600832070120418, -108.566664526889454, -108.566664526889440,
-108.533875094978811
]
wfn = sf_ip_ea.fock_ci(0,
1,
n2_7,
conf_space="",
ref_opts=options,
sf_opts={'NUM_ROOTS': 4})
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
def test_1():
psi4.core.clean()
psi4.core.clean_options()
psi4.core.clean_variables()
expected = [
-108.772041695321150, -108.766379708730256, -108.672644300797543,
-108.667380820551372
]
options = {
"basis": "cc-pvdz",
'num_roots': 4,
'diis_start': 20,
'e_convergence': 1e-10,
'd_convergence': 1e-10
}
wfn = sf_ip_ea.fock_ci(1,
1,
n2_7,
conf_space="h",
ref_opts=options,
sf_opts={'NUM_ROOTS': 4})
for i, true in enumerate(wfn.e):
assert abs(true - expected[i]) < threshold
