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Searched defs:qs_scf_post_charges (Results 1 – 4 of 4) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_scf_post_se.F460 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 …]
H A Dqs_scf_post_gpw.F848 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
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_scf_post_se.F460 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 …]
H A Dqs_scf_post_gpw.F846 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