def test_occupied_threshold_electron_retrieval():
mc = make_input.Input_Maker("data/testfiles/Ethene_TZVP.out")
mc.pick_CAS_occupied_threshold_electron_retrieval(1.9987,
retrieval_electron=0.9)
mc.MCSCF_method = "cas"
mc.write_input_file(check_values_only=True)
CAS_check = np.array([1, 1, 1, 0, 1, 1, 1, 0])
inactive_check = np.array([2, 0, 1, 0, 2, 0, 0, 0])
for i in range(0, len(mc.CAS)):
assert CAS_check[i] == mc.CAS[i]
assert inactive_check[i] == mc.inactive[i]
def test_MP2_RAS():
A = make_input.Input_Maker("data/testfiles/mp2_RAS.out")
A.file_name = "data/from_mp2_RAS.inp"
A.MCSCF_method = "RAS"
A.pick_RAS_by_active_threshold(0.01)
A.write_input_file()
with open("data/testfiles/mp2_RAS_check.inp") as f:
check_file = list(f)
with open("data/from_mp2_RAS.inp") as f:
input_file = list(f)
for i in range(0, len(check_file)):
assert check_file[i] == input_file[i]
def test_lrMCSCF():
C = make_input.Input_Maker("data/testfiles/lrMP2.out")
C.MCSCF_method = "CAS"
C.wavefunction_type = "lrmcscf"
C.file_name = "data/from_lrMCSCF.inp"
C.pick_CAS_by_active_threshold(0.01)
C.write_input_file()
with open("data/testfiles/lrMCSCF.inp") as f:
check_file = list(f)
with open("data/from_lrMCSCF.inp") as f:
input_file = list(f)
for i in range(0, len(check_file)):
assert check_file[i] == input_file[i]
def test_occupied_threshold_electron_retrieval_noCAS():
"""
Test that ensure, if no occupied orbitals are choosen,
that the return value will still be sane.
"""
mc = make_input.Input_Maker("data/testfiles/Water_aug-cc-pVDZ.out")
mc.pick_CAS_occupied_threshold_electron_retrieval(1.9987,
retrieval_electron=0.9)
mc.MCSCF_method = "cas"
mc.write_input_file(check_values_only=True)
CAS_check = np.array([0, 0, 0, 0])
inactive_check = np.array([3, 1, 1, 0])
for i in range(0, len(mc.CAS)):
assert CAS_check[i] == mc.CAS[i]
assert inactive_check[i] == mc.inactive[i]
def test_MP2_RAS2():
C = make_input.Input_Maker("data/testfiles/mp2_RAS2.out")
C.MCSCF_method = "RAS"
C.wavefunction_type = "CI"
C.file_name = "data/from_CI_RAS2.inp"
C.inactive = np.array([4, 0])
C.RAS1 = np.array([8, 2])
C.RAS2 = np.array([1, 1])
C.RAS3 = np.array([53, 27])
C.active_electrons_in_RAS2 = 2
C.write_input_file()
with open("data/testfiles/CI_RAS2_check.inp") as f:
check_file = list(f)
with open("data/from_CI_RAS2.inp") as f:
input_file = list(f)
for i in range(0, len(check_file)):
assert check_file[i] == input_file[i]