예제 #1
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 def test_QCHEM_RHF_TZVP(self):
     test_dir = 'QCHEM/RHF/TZVP/'
     with open(self.base_dir + test_dir + self.molden_file, "r") as f:
         qchem = molden2qmc.QChem(f, qmcpack_normalization=True)
     qchem.qmcpack()
     res = os.system('h5diff -d 0.000001 Mol.orbs.h5 ' + self.base_dir +
                     test_dir + 'Mol.orbs.h5')
     os.remove("Mol.orbs.h5")
     self.assertTrue(res == 0)
예제 #2
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 def test_QCHEM_f_ane(self):
     test_dir = '../../QCHEM/f-ane/'
     ane_file = 'methane.molden'
     with open(self.base_dir + test_dir + ane_file, "r") as f:
         qchem = molden2qmc.QChem(f, qmcpack_normalization=True)
     qchem.qmcpack()
     res = os.system('h5diff -d 0.000001 Mol.orbs.h5 ' + self.base_dir +
                     test_dir + 'Mol.orbs.h5')
     os.remove("Mol.orbs.h5")
     self.assertTrue(res == 0)
예제 #3
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 def test_RHF_cc_pVTZ(self):
     test_dir = 'RHF/cc-pVTZ/'
     with open(self.base_dir + test_dir + self.molden_file, "r") as f:
         qchem = molden2qmc.QChem(f)
     qchem.gwfn()
     #self.assertTrue(filecmp.cmp(self.base_dir + test_dir + 'gwfn.data', 'gwfn.data'))
     orca = molden2qmc.Orca(
         open('test/N4/ORCA/RHF/cc-pVTZ/N4.molden.input', "r"))
     self.assertTrue(
         np.allclose(mo_matrix(qchem), mo_matrix(orca), atol=0.001))
예제 #4
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 def test_UHF_cc_pVDZ(self):
     test_dir = 'UHF/cc-pVDZ/'
     with open(self.base_dir + test_dir + self.molden_file, "r") as f:
         qchem = molden2qmc.QChem(f)
     qchem.gwfn()