Line data    Source code

       1              : !--------------------------------------------------------------------------------------------------!
       2              : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3              : !   Copyright 2000-2025 CP2K developers group <https://cp2k.org>                                   !
       4              : !                                                                                                  !
       5              : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6              : !--------------------------------------------------------------------------------------------------!
       7              : 
       8              : ! **************************************************************************************************
       9              : !> \brief container for information about total charges on the grids
      10              : !> \par History
      11              : !>      10.2002 created [fawzi]
      12              : !> \author Fawzi Mohamed
      13              : ! **************************************************************************************************
      14              : MODULE qs_charges_types
      15              : 
      16              :    USE kinds,                           ONLY: dp
      17              : #include "./base/base_uses.f90"
      18              : 
      19              :    IMPLICIT NONE
      20              :    PRIVATE
      21              : 
      22              :    LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
      23              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_charges_types'
      24              : 
      25              :    PUBLIC :: qs_charges_type
      26              :    PUBLIC :: qs_charges_create, qs_charges_release
      27              : !***
      28              : 
      29              : ! **************************************************************************************************
      30              : !> \brief Container for information about total charges on the grids
      31              : !> \param total_rho_core_rspace total charge on the rho_core grid
      32              : !> \param total_rho_rspace total charge in the real space
      33              : !> \param total_rho_gspace total charge in the g space
      34              : !> \note
      35              : !>      this type is losing the reason to exist...
      36              : !> \par History
      37              : !>      10.2002 created [fawzi]
      38              : !>      11.2002 moved total_rho_elec_rspace to qs_rho_type
      39              : !> \author Fawzi Mohamed
      40              : ! **************************************************************************************************
      41              :    TYPE qs_charges_type
      42              :       REAL(KIND=dp) :: total_rho_core_rspace = -1.0_dp, total_rho_gspace = -1.0_dp
      43              :       REAL(KIND=dp) :: total_rho0_soft_rspace = -1.0_dp, total_rho0_hard_lebedev = -1.0_dp
      44              :       REAL(KIND=dp) :: total_rho_soft_gspace = -1.0_dp
      45              :       REAL(KIND=dp), DIMENSION(:), POINTER  :: total_rho1_hard => NULL(), &
      46              :                                                total_rho1_soft => NULL()
      47              :       REAL(KIND=dp) :: total_rho1_hard_nuc = -1.0_dp
      48              :       REAL(KIND=dp) :: total_rho1_soft_nuc_rspace = -1.0_dp
      49              :       REAL(KIND=dp) :: total_rho1_soft_nuc_lebedev = -1.0_dp
      50              :       REAL(KIND=dp) :: background = -1.0_dp
      51              :    END TYPE qs_charges_type
      52              : 
      53              : CONTAINS
      54              : 
      55              : ! **************************************************************************************************
      56              : !> \brief creates a charges object
      57              : !> \param qs_charges the charges object to create
      58              : !> \param nspins ...
      59              : !> \param total_rho_core_rspace ...
      60              : !> \param total_rho_gspace ...
      61              : !> \par History
      62              : !>      10.2002 created [fawzi]
      63              : !> \author Fawzi Mohamed
      64              : ! **************************************************************************************************
      65         7444 :    SUBROUTINE qs_charges_create(qs_charges, nspins, total_rho_core_rspace, &
      66              :                                 total_rho_gspace)
      67              :       TYPE(qs_charges_type), INTENT(OUT)                 :: qs_charges
      68              :       INTEGER, INTENT(in)                                :: nspins
      69              :       REAL(KIND=dp), INTENT(in), OPTIONAL                :: total_rho_core_rspace, total_rho_gspace
      70              : 
      71         7444 :       qs_charges%total_rho_core_rspace = 0.0_dp
      72         7444 :       IF (PRESENT(total_rho_core_rspace)) &
      73            0 :          qs_charges%total_rho_core_rspace = total_rho_core_rspace
      74         7444 :       qs_charges%total_rho_gspace = 0.0_dp
      75         7444 :       IF (PRESENT(total_rho_gspace)) &
      76            0 :          qs_charges%total_rho_gspace = total_rho_gspace
      77         7444 :       qs_charges%total_rho_soft_gspace = 0.0_dp
      78         7444 :       qs_charges%total_rho0_hard_lebedev = 0.0_dp
      79              :       qs_charges%total_rho_soft_gspace = 0.0_dp
      80         7444 :       qs_charges%background = 0.0_dp
      81        22332 :       ALLOCATE (qs_charges%total_rho1_hard(nspins))
      82        16517 :       qs_charges%total_rho1_hard(:) = 0.0_dp
      83        22332 :       ALLOCATE (qs_charges%total_rho1_soft(nspins))
      84        16517 :       qs_charges%total_rho1_soft(:) = 0.0_dp
      85         7444 :       qs_charges%total_rho1_hard_nuc = 0.0_dp
      86         7444 :       qs_charges%total_rho1_soft_nuc_rspace = 0.0_dp
      87         7444 :       qs_charges%total_rho1_soft_nuc_lebedev = 0.0_dp
      88         7444 :    END SUBROUTINE qs_charges_create
      89              : 
      90              : ! **************************************************************************************************
      91              : !> \brief releases the charges object (see cp2k/doc/ReferenceCounting.html)
      92              : !> \param qs_charges the object to be released
      93              : !> \par History
      94              : !>      10.2002 created [fawzi]
      95              : !> \author Fawzi Mohamed
      96              : ! **************************************************************************************************
      97         7444 :    SUBROUTINE qs_charges_release(qs_charges)
      98              :       TYPE(qs_charges_type), INTENT(INOUT)               :: qs_charges
      99              : 
     100         7444 :       DEALLOCATE (qs_charges%total_rho1_hard)
     101         7444 :       DEALLOCATE (qs_charges%total_rho1_soft)
     102              : 
     103         7444 :    END SUBROUTINE qs_charges_release
     104              : 
     105            0 : END MODULE qs_charges_types