Searched defs:qs_scf_post_charges (Results 1 – 4 of 4) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_scf_post_se.F | 460 SUBROUTINE qs_scf_post_charges(input, logger, qs_env, rho, & subroutine 468 CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_charges', & argument 469 routineP = moduleN//':'//routineN 471 CHARACTER(LEN=2) :: ana 472 CHARACTER(LEN=default_string_length) :: aname 473 INTEGER :: i, iat, iatom, ikind, j, nat, natom, & 474 natorb, nkind, nspin, unit_nr 475 LOGICAL :: found 476 REAL(KIND=dp) :: zeff 477 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: mcharge [all …]
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H A D | qs_scf_post_gpw.F | 848 SUBROUTINE qs_scf_post_charges(input, logger, qs_env) subroutine 853 CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_charges', & argument 854 routineP = moduleN//':'//routineN 856 INTEGER :: handle, print_level, unit_nr 857 LOGICAL :: do_kpoints, print_it 858 TYPE(section_vals_type), POINTER :: density_fit_section, print_key
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_scf_post_se.F | 460 SUBROUTINE qs_scf_post_charges(input, logger, qs_env, rho, & subroutine 468 CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_charges', & argument 469 routineP = moduleN//':'//routineN 471 CHARACTER(LEN=2) :: ana 472 CHARACTER(LEN=default_string_length) :: aname 473 INTEGER :: i, iat, iatom, ikind, j, nat, natom, & 474 natorb, nkind, nspin, unit_nr 475 LOGICAL :: found 476 REAL(KIND=dp) :: zeff 477 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: mcharge [all …]
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H A D | qs_scf_post_gpw.F | 846 SUBROUTINE qs_scf_post_charges(input, logger, qs_env) subroutine 851 CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_charges', & argument 852 routineP = moduleN//':'//routineN 854 INTEGER :: handle, print_level, unit_nr 855 LOGICAL :: do_kpoints, print_it 856 TYPE(section_vals_type), POINTER :: density_fit_section, print_key
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