from pyqchem.parsers.parser_rasci import parser_rasci as rasci_parser from pyqchem import get_output_from_qchem, Structure, QchemInput from pyqchem.file_io import build_fchk from pyqchem.symmetry import get_symmetry_le from pyqchem.qchem_core import redefine_calculation_data_filename from pyqchem.utils import _set_zero_to_coefficients, get_plane from pyqchem.utils import is_transition, get_ratio_of_condition from pyqchem.units import DEBYE_TO_AU from pyqchem.tools import print_excited_states, plot_rasci_state_configurations from pyqchem.plots import plot_diabatization import numpy as np redefine_calculation_data_filename('diabatic_naphtalene.pkl') # define dimer coor_monomer1 = [[2.4610326539, 0.7054950347, -0.0070507104], [1.2697800226, 1.4213478618, 0.0045894884], [0.0071248839, 0.7134976955, 0.0071917580], [-1.2465927908, 1.4207541565, 0.0039025332], [2.4498274919, -0.7358510124, 0.0046346543], [3.2528295760, 1.2280710625, -0.0312673955], [1.3575083440, 2.3667492466, 0.0220260183], [-1.2932627225, 2.3688000888, -0.0152164523], [3.2670227933, -1.2176289251, 0.0251089819], [-2.4610326539, -0.7054950347, 0.0070507104], [-1.2697800226, -1.4213478618, -0.0045894884], [-0.0071248839, -0.7134976955, -0.0071917580], [1.2465927908, -1.4207541565, -0.0039025332], [-2.4498274919, 0.7358510124, -0.0046346543], [-3.2528295760, -1.2280710625, 0.0312673955], [-1.3575083440, -2.3667492466, -0.0220260183],
from pyqchem.qchem_core import get_output_from_qchem, create_qchem_input, redefine_calculation_data_filename from pyqchem.parsers.parser_rasci_basic import basic_rasci from pyqchem.parsers.parser_optimization import basic_optimization from pyqchem.structure import Structure from pyqchem.test import standardize_dictionary import yaml import unittest import os, sys if sys.version_info[0] == 2: redefine_calculation_data_filename('test_data_py2.pkl') else: redefine_calculation_data_filename('test_data_py3.pkl') if 'USER' in os.environ and os.environ['USER'] == 'travis': recalculate = False else: recalculate = True class HydrogenTest(unittest.TestCase): def setUp(self): self.assertDictEqual.__self__.maxDiff = None # generate molecule self.molecule = Structure(coordinates=[[0.0, 0.0, 0.0], [0.0, 0.0, 1.5]], symbols=['H', 'H'], charge=0, multiplicity=1)
from pyqchem import Structure, QchemInput, get_output_from_qchem from pyqchem.qchem_core import redefine_calculation_data_filename from pyqchem.parsers.parser_optimization import basic_optimization from pyqchem.parsers.parser_cis import basic_cis from pyqchem.parsers.parser_rasci import parser_rasci from pyqchem.basis import get_basis_from_ccRepo from pyqchem.file_io import build_fchk from pyqchem.errors import OutputError redefine_calculation_data_filename('soc_benzo_2_ras.pkl') coordinates = [[-0.49800797, 0.41832669, 0.00000000], [ 0.72930903, 0.41832669, 0.00000000], [-1.31920411, 1.72110714, 0.00000000], [-2.71298836, 1.66723263, 0.00000000], [-0.66872148, 2.95532032, 0.00026620], [-3.45673426, 2.84793521, -0.00001025], [-1.41217483, 4.13550038, -0.00026053], [ 0.43007141, 2.99754789, 0.00046401], [-2.80629666, 4.08169051, -0.00073971], [-4.55559312, 2.80544226, 0.00024612], [-0.89955468, 5.10831249, -0.00038580], [-3.39213342, 5.01230158, -0.00037769], [-1.31920411, -0.88445377, 0.00005409], [-2.71298836, -0.83057926, 0.00005185], [-0.66872148, -2.11866695, -0.00016087], [-3.45673426, -2.01128184, 0.00011112], [-1.41217483, -3.29884699, 0.00041485], [ 0.43007141, -2.16089453, -0.00035693], [-2.80629666, -3.24503710, 0.00089180], [-4.55559312, -1.96878890, -0.00014701],
from pyqchem.qchem_core import get_output_from_qchem, redefine_calculation_data_filename from pyqchem.qc_input import QchemInput from pyqchem.structure import Structure from pyqchem.parsers.parser_rasci import parser_rasci as parser_rasci from pyqchem.basis import get_basis_from_ccRepo, trucate_basis, basis_to_txt import numpy as np from pyqchem.errors import OutputError redefine_calculation_data_filename('test_soc3s.pkl') as_c_triplet = [[3, 1], 4, 1] as_c_singlet = [[2, 2], 4, 1] atom_c = Structure(coordinates=[[0.0, 0.0, 0.0]], symbols=['C'], charge=-1, multiplicity=4, name='C') as_o_triplet = [[4, 2], 4, 1] as_o_singlet = [[3, 3], 4, 1] atom_o = Structure(coordinates=[[0.0, 0.0, 0.0]], symbols=['O'], charge=-2, multiplicity=1, name='O') as_si_triplet = [[7, 5], 8, 1] as_si_singlet = [[6, 6], 8, 1] atom_si = Structure(coordinates=[[0.0, 0.0, 0.0]], symbols=['Si'], charge=-1,
from pyqchem.qchem_core import get_output_from_qchem, create_qchem_input, redefine_calculation_data_filename, QchemInput from pyqchem.parsers.parser_rasci import parser_rasci from pyqchem.parsers.parser_optimization import basic_optimization from pyqchem.structure import Structure from pyqchem.test import standardize_dictionary import yaml import unittest import os, sys redefine_calculation_data_filename('test_data.db') #if 'USER' in os.environ and os.environ['USER'] == 'travis': recalculate = False remake_tests = False dir_path = os.path.dirname(os.path.realpath(__file__)) class HydrogenTest(unittest.TestCase): def setUp(self): self.assertDictEqual.__self__.maxDiff = None # generate molecule self.molecule = Structure(coordinates=[[0.0, 0.0, 0.0], [0.0, 0.0, 1.5]], symbols=['H', 'H'], charge=0, multiplicity=1) def test_srdft(self): # create qchem input