/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | atomic_charges.F | 45 atomic_charges) 53 REAL(KIND=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: atomic_charges local 68 CPASSERT(PRESENT(atomic_charges)) 69 natom = SIZE(atomic_charges, 1) 98 …WRITE (scr, '(T3,A4,2X,I6,A2,A2,F12.6)') "RESP", iatom, " ", element_symbol, atomic_charges(iatom) 99 total_charge = total_charge + atomic_charges(iatom) 101 WRITE (scr, '(I6,A2,A2,F12.6)') iatom, " ", element_symbol, atomic_charges(iatom) 102 total_charge = total_charge + atomic_charges(iatom)
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H A D | qs_cdft_methods.F | 187 IF (cdft_control%atomic_charges) & 543 IF (cdft_control%atomic_charges) THEN 832 IF (cdft_control%atomic_charges) THEN 870 IF (cdft_control%atomic_charges) THEN 878 IF (cdft_control%atomic_charges) THEN 924 IF (cdft_control%atomic_charges) THEN 953 IF (cdft_control%atomic_charges) DEALLOCATE (electronic_charge) 1095 IF (cdft_control%atomic_charges) THEN 1212 IF (cdft_control%atomic_charges) THEN 1240 IF (cdft_control%atomic_charges .AND. igroup == 1) THEN [all …]
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H A D | qs_cdft_types.F | 212 atomic_charges, fragment_density, & component 367 cdft_control%atomic_charges = .FALSE.
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H A D | qs_cdft_utils.F | 205 IF (cdft_control%atomic_charges) THEN 624 l_val=cdft_control%atomic_charges) 626 IF (cdft_control%atomic_charges) THEN 674 IF (cdft_control%atomic_charges) ALLOCATE (cdft_control%charge(cdft_control%natoms)) 1149 IF (iw > 0 .AND. cdft_control%atomic_charges) THEN
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H A D | qs_ks_apply_restraints.F | 95 IF (cdft_control%atomic_charges) THEN
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H A D | cp_ddapc_util.F | 15 USE atomic_charges, ONLY: print_atomic_charges 388 TRIM(type_of_density)//" charges:", atomic_charges=qtot)
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H A D | mixed_cdft_utils.F | 267 settings%sb(6, iforce_eval) = cdft_control%atomic_charges 506 IF (.NOT. cdft_control%atomic_charges) DEALLOCATE (cdft_control%atoms) 517 IF (.NOT. cdft_control%atomic_charges) DEALLOCATE (cdft_control%atoms) 585 cdft_control%atomic_charges = settings%sb(6, 1)
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H A D | qs_resp.F | 15 USE atomic_charges, ONLY: print_atomic_charges 1678 atomic_charges=resp_env%rhs(1:natom)) 1686 atomic_charges=resp_env%rhs(1:natom))
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H A D | mulliken.F | 12 USE atomic_charges, ONLY: print_atomic_charges
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H A D | minbas_wfn_analysis.F | 13 USE atomic_charges, ONLY: print_atomic_charges,&
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H A D | qs_scf_output.F | 720 … IF (cdft_control%atomic_charges) WRITE (output_unit, '(A,/)') " Calculating atomic CDFT charges"
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | atomic_charges.F | 45 atomic_charges) 53 REAL(KIND=dp), DIMENSION(:), INTENT(IN), OPTIONAL :: atomic_charges local 68 CPASSERT(PRESENT(atomic_charges)) 69 natom = SIZE(atomic_charges, 1) 98 …WRITE (scr, '(T3,A4,2X,I6,A2,A2,F12.6)') "RESP", iatom, " ", element_symbol, atomic_charges(iatom) 99 total_charge = total_charge + atomic_charges(iatom) 101 WRITE (scr, '(I6,A2,A2,F12.6)') iatom, " ", element_symbol, atomic_charges(iatom) 102 total_charge = total_charge + atomic_charges(iatom)
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H A D | qs_cdft_methods.F | 186 IF (cdft_control%atomic_charges) & 542 IF (cdft_control%atomic_charges) THEN 831 IF (cdft_control%atomic_charges) THEN 869 IF (cdft_control%atomic_charges) THEN 877 IF (cdft_control%atomic_charges) THEN 923 IF (cdft_control%atomic_charges) THEN 952 IF (cdft_control%atomic_charges) DEALLOCATE (electronic_charge) 1094 IF (cdft_control%atomic_charges) THEN 1209 IF (cdft_control%atomic_charges) THEN 1237 IF (cdft_control%atomic_charges .AND. igroup == 1) THEN [all …]
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H A D | qs_cdft_types.F | 212 atomic_charges, fragment_density, & component 367 cdft_control%atomic_charges = .FALSE.
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H A D | qs_cdft_utils.F | 204 IF (cdft_control%atomic_charges) THEN 618 l_val=cdft_control%atomic_charges) 620 IF (cdft_control%atomic_charges) THEN 668 IF (cdft_control%atomic_charges) ALLOCATE (cdft_control%charge(cdft_control%natoms)) 1143 IF (iw > 0 .AND. cdft_control%atomic_charges) THEN
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H A D | qs_ks_apply_restraints.F | 95 IF (cdft_control%atomic_charges) THEN
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H A D | cp_ddapc_util.F | 15 USE atomic_charges, ONLY: print_atomic_charges 388 TRIM(type_of_density)//" charges:", atomic_charges=qtot)
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H A D | mixed_cdft_utils.F | 267 settings%sb(6, iforce_eval) = cdft_control%atomic_charges 506 IF (.NOT. cdft_control%atomic_charges) DEALLOCATE (cdft_control%atoms) 517 IF (.NOT. cdft_control%atomic_charges) DEALLOCATE (cdft_control%atoms) 585 cdft_control%atomic_charges = settings%sb(6, 1)
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H A D | qs_resp.F | 15 USE atomic_charges, ONLY: print_atomic_charges 1678 atomic_charges=resp_env%rhs(1:natom)) 1686 atomic_charges=resp_env%rhs(1:natom))
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H A D | qs_scf_output.F | 709 … IF (cdft_control%atomic_charges) WRITE (output_unit, '(A,/)') " Calculating atomic CDFT charges"
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H A D | minbas_wfn_analysis.F | 13 USE atomic_charges, ONLY: print_atomic_charges,&
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H A D | mulliken.F | 12 USE atomic_charges, ONLY: print_atomic_charges
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/dports/science/py-abipy/abipy-0.9.0/abipy/electrons/ |
H A D | charges.py | 145 atomic_charges = None 169 atomic_charges = [s.specie.Z for s in structure] 173 atomic_charges = [pseudos[s.specie.name].Z_val for s in structure] 182 return cls(charges, structure, atomic_charges)
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/pcm/ |
H A D | pcm_config.F90 | 210 real(8), intent(out) :: atomic_charges(*) local 222 atomic_charges(i) = charge(j)
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/dports/science/openbabel/openbabel-3.1.1/src/formats/ |
H A D | mmcifformat.cpp | 527 std::map<string, double> atomic_charges; in ReadMolecule() local 862 atomic_charges[atom_label] = charge; in ReadMolecule() 998 if( atomic_charges.count( pd->GetValue() ) > 0 ) in ReadMolecule() 1002 charge_obd->SetValue(atomic_charges[pd->GetValue()] ); in ReadMolecule()
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