def test_smd_init(self):
test_molecule = QCInput.from_file(os.path.join(test_dir, "new_qchem_files/pes_scan.qin")).molecule
test_pes_scan = PESScanSet(
molecule=test_molecule, smd_solvent="water", scan_variables={"stre": ["3 6 1.5 1.9 0.01"]}
)
self.assertEqual(
test_pes_scan.rem,
{
"job_type": "pes_scan",
"gen_scfman": "true",
"basis": "def2-tzvppd",
"max_scf_cycles": "200",
"geom_opt_max_cycles": "200",
"method": "wb97xd",
"scf_algorithm": "diis",
"xc_grid": "3",
"solvent_method": "smd",
"ideriv": "1",
"resp_charges": "true",
"sym_ignore": "true",
"symmetry": "false",
},
)
self.assertEqual(test_pes_scan.smx, {"solvent": "water"})
self.assertEqual(test_pes_scan.scan, {"stre": ["3 6 1.5 1.9 0.01"]})
self.assertEqual(test_pes_scan.molecule, test_molecule)
def test_pcm_init(self):
test_molecule = QCInput.from_file(os.path.join(test_dir, "new_qchem_files/pes_scan.qin")).molecule
test_pes_scan = PESScanSet(
molecule=test_molecule, pcm_dielectric=10.0, scan_variables={"stre": ["3 6 1.5 1.9 0.01"]}
)
self.assertEqual(
test_pes_scan.rem,
{
"job_type": "pes_scan",
"gen_scfman": "true",
"basis": "def2-tzvppd",
"max_scf_cycles": "200",
"geom_opt_max_cycles": "200",
"method": "wb97xd",
"scf_algorithm": "diis",
"xc_grid": "3",
"solvent_method": "pcm",
"resp_charges": "true",
"sym_ignore": "true",
"symmetry": "false",
},
)
self.assertEqual(
test_pes_scan.pcm,
{"heavypoints": "194", "hpoints": "194", "radii": "uff", "theory": "cpcm", "vdwscale": "1.1"},
)
self.assertEqual(test_pes_scan.solvent, {"dielectric": 10.0})
self.assertEqual(test_pes_scan.scan, {"stre": ["3 6 1.5 1.9 0.01"]})
self.assertEqual(test_pes_scan.molecule, test_molecule)