Searched defs:cdft_scf (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_scf.F | 901 SUBROUTINE cdft_scf(qs_env, should_stop) subroutine
905 CHARACTER(len=*), PARAMETER :: routineN = 'cdft_scf', routineP = moduleN//':'//routineN argument
907 INTEGER :: handle, iatom, ispin, ivar, nmo, nvar, &
909 LOGICAL :: cdft_loop_converged, converged, &
910 exit_cdft_loop, first_iteration, &
911 my_uocc, uniform_occupation
914 TYPE(cp_logger_type), POINTER :: logger
915 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_ao
917 TYPE(mo_set_p_type), DIMENSION(:), POINTER :: mos
922 TYPE(qs_rho_type), POINTER :: rho
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_scf.F | 935 SUBROUTINE cdft_scf(qs_env, should_stop) subroutine
939 CHARACTER(len=*), PARAMETER :: routineN = 'cdft_scf', routineP = moduleN//':'//routineN argument
941 INTEGER :: handle, iatom, ispin, ivar, nmo, nvar, &
943 LOGICAL :: cdft_loop_converged, converged, &
944 exit_cdft_loop, first_iteration, &
945 my_uocc, uniform_occupation
948 TYPE(cp_logger_type), POINTER :: logger
949 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, rho_ao
951 TYPE(mo_set_p_type), DIMENSION(:), POINTER :: mos
956 TYPE(qs_rho_type), POINTER :: rho
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