| /dports/science/py-pymol/pymol-open-source-2.4.0/contrib/uiuc/plugins/molfile_plugin/src/ |
| H A D | gaussianplugin.h | 118 double *mulliken_charges; /* per-atom Mulliken charges */ member
214 double *mulliken_charges; member
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| H A D | gamessplugin.c | 775 qm_ts->charges[offset+i] = cur_ts->mulliken_charges[i]; in read_timestep()
887 free(data->qm_timestep[i].mulliken_charges); in close_gamess_read()
3979 ts->mulliken_charges = in get_population()
3982 if (!ts->mulliken_charges) { in get_population()
3991 free(ts->mulliken_charges); in get_population()
3992 ts->mulliken_charges = NULL; in get_population()
4006 free(ts->mulliken_charges); in get_population()
4008 ts->mulliken_charges = NULL; in get_population()
4012 ts->mulliken_charges[i] = mullcharge; in get_population()
4017 free(ts->mulliken_charges); in get_population()
[all …]
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
| H A D | properties.h | 28 arma::vec mulliken_charges(const BasisSet & basis, const arma::mat & P);
30 arma::mat mulliken_charges(const BasisSet & basis, const arma::mat & Pa, const arma::mat & Pb);
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| H A D | properties.cpp | 171 arma::vec q=mulliken_charges(basis,P); in mulliken_analysis()
180 arma::mat q=mulliken_charges(basis,Pa,Pb); in mulliken_analysis()
190 arma::vec mulliken_charges(const BasisSet & basis, const arma::mat & P) { in mulliken_charges() function
219 arma::mat mulliken_charges(const BasisSet & basis, const arma::mat & Pa, const arma::mat & Pb) { in mulliken_charges() function
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
| H A D | properties.h | 28 arma::vec mulliken_charges(const BasisSet & basis, const arma::mat & P);
30 arma::mat mulliken_charges(const BasisSet & basis, const arma::mat & Pa, const arma::mat & Pb);
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| H A D | properties.cpp | 171 arma::vec q=mulliken_charges(basis,P); in mulliken_analysis()
180 arma::mat q=mulliken_charges(basis,Pa,Pb); in mulliken_analysis()
190 arma::vec mulliken_charges(const BasisSet & basis, const arma::mat & P) { in mulliken_charges() function
219 arma::mat mulliken_charges(const BasisSet & basis, const arma::mat & Pa, const arma::mat & Pb) { in mulliken_charges() function
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-plus_u/ |
| H A D | H2O-uks-diag.inp | 21 PLUS_U_METHOD mulliken_charges
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| H A D | H2O-rks-diag.inp | 19 PLUS_U_METHOD mulliken_charges
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| H A D | H2O-rks-otcg.inp | 22 PLUS_U_METHOD mulliken_charges
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| H A D | H2O-uks-otcg.inp | 24 PLUS_U_METHOD mulliken_charges
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| /dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-plus_u/ |
| H A D | H2O-rks-diag.inp | 19 PLUS_U_METHOD mulliken_charges
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| H A D | H2O-uks-diag.inp | 21 PLUS_U_METHOD mulliken_charges
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| H A D | H2O-rks-otcg.inp | 22 PLUS_U_METHOD mulliken_charges
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| H A D | H2O-uks-otcg.inp | 24 PLUS_U_METHOD mulliken_charges
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/tools/ |
| H A D | molden.py | 204 mulliken_charges = [float(_d2e(x)) for x in lines[1:]]
205 return mulliken_charges
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | mulliken.F | 32 PUBLIC :: mulliken_charges, ao_charges, mulliken_restraint, compute_bond_order
34 INTERFACE mulliken_charges interface
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| H A D | minbas_wfn_analysis.F | 60 mulliken_charges
326 … CALL mulliken_charges(pqmat(ispin)%matrix, sqmat(ispin)%matrix, para_env, mcharge(:, ispin))
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| H A D | dft_plus_u.F | 157 CALL mulliken_charges(qs_env, orthonormal_basis, matrix_h, matrix_w, &
1503 SUBROUTINE mulliken_charges(qs_env, orthonormal_basis, matrix_h, matrix_w, & subroutine
2025 END SUBROUTINE mulliken_charges
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| H A D | qmmm_tb_methods.F | 39 USE mulliken, ONLY: mulliken_charges
669 CALL mulliken_charges(matrix_p, matrix_s(1)%matrix, para_env, charges)
912 CALL mulliken_charges(matrix_p, matrix_s(1)%matrix, para_env, charges)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | minbas_wfn_analysis.F | 60 mulliken_charges
326 … CALL mulliken_charges(pqmat(ispin)%matrix, sqmat(ispin)%matrix, para_env, mcharge(:, ispin))
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| H A D | mulliken.F | 32 PUBLIC :: mulliken_charges, ao_charges, mulliken_restraint, compute_bond_order
34 INTERFACE mulliken_charges interface
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| H A D | dft_plus_u.F | 157 CALL mulliken_charges(qs_env, orthonormal_basis, matrix_h, matrix_w, &
1503 SUBROUTINE mulliken_charges(qs_env, orthonormal_basis, matrix_h, matrix_w, & subroutine
2025 END SUBROUTINE mulliken_charges
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| H A D | qmmm_tb_methods.F | 39 USE mulliken, ONLY: mulliken_charges
669 CALL mulliken_charges(matrix_p, matrix_s(1)%matrix, para_env, charges)
912 CALL mulliken_charges(matrix_p, matrix_s(1)%matrix, para_env, charges)
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| /dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/ |
| H A D | gaussian.py | 1167 mulliken_charges = {}
1172 mulliken_charges.update(dic)
1174 self.Mulliken_charges = mulliken_charges
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| /dports/science/py-ase/ase-3.22.0/ase/calculators/ |
| H A D | castep.py | 1309 mulliken_charges = []
1332 mulliken_charges.append(float(fields[-2]))
1334 mulliken_charges.append(float(fields[-1]))
1376 mulliken_charges_atoms = np.array(mulliken_charges)
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