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Searched refs:atomic_charges (Results 1 – 25 of 32) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Datomic_charges.F45 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)
H A Dqs_cdft_methods.F187 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 …]
H A Dqs_cdft_types.F212 atomic_charges, fragment_density, & component
367 cdft_control%atomic_charges = .FALSE.
H A Dqs_cdft_utils.F205 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
H A Dqs_ks_apply_restraints.F95 IF (cdft_control%atomic_charges) THEN
H A Dcp_ddapc_util.F15 USE atomic_charges, ONLY: print_atomic_charges
388 TRIM(type_of_density)//" charges:", atomic_charges=qtot)
H A Dmixed_cdft_utils.F267 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)
H A Dqs_resp.F15 USE atomic_charges, ONLY: print_atomic_charges
1678 atomic_charges=resp_env%rhs(1:natom))
1686 atomic_charges=resp_env%rhs(1:natom))
H A Dmulliken.F12 USE atomic_charges, ONLY: print_atomic_charges
H A Dminbas_wfn_analysis.F13 USE atomic_charges, ONLY: print_atomic_charges,&
H A Dqs_scf_output.F720 … IF (cdft_control%atomic_charges) WRITE (output_unit, '(A,/)') " Calculating atomic CDFT charges"
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Datomic_charges.F45 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)
H A Dqs_cdft_methods.F186 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 …]
H A Dqs_cdft_types.F212 atomic_charges, fragment_density, & component
367 cdft_control%atomic_charges = .FALSE.
H A Dqs_cdft_utils.F204 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
H A Dqs_ks_apply_restraints.F95 IF (cdft_control%atomic_charges) THEN
H A Dcp_ddapc_util.F15 USE atomic_charges, ONLY: print_atomic_charges
388 TRIM(type_of_density)//" charges:", atomic_charges=qtot)
H A Dmixed_cdft_utils.F267 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)
H A Dqs_resp.F15 USE atomic_charges, ONLY: print_atomic_charges
1678 atomic_charges=resp_env%rhs(1:natom))
1686 atomic_charges=resp_env%rhs(1:natom))
H A Dqs_scf_output.F709 … IF (cdft_control%atomic_charges) WRITE (output_unit, '(A,/)') " Calculating atomic CDFT charges"
H A Dminbas_wfn_analysis.F13 USE atomic_charges, ONLY: print_atomic_charges,&
H A Dmulliken.F12 USE atomic_charges, ONLY: print_atomic_charges
/dports/science/py-abipy/abipy-0.9.0/abipy/electrons/
H A Dcharges.py145 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)
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/pcm/
H A Dpcm_config.F90210 real(8), intent(out) :: atomic_charges(*) local
222 atomic_charges(i) = charge(j)
/dports/science/openbabel/openbabel-3.1.1/src/formats/
H A Dmmcifformat.cpp527 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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