qs_charges_types.F

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!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \brief container for information about total charges on the grids
!> \par History
!>      10.2002 created [fawzi]
!> \author Fawzi Mohamed
! **************************************************************************************************
MODULE qs_charges_types
 
   USE kinds,                           ONLY: dp
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
   PRIVATE
 
   LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_charges_types'
 
   PUBLIC :: qs_charges_type
   PUBLIC :: qs_charges_create, qs_charges_release
!***
 
! **************************************************************************************************
!> \brief Container for information about total charges on the grids
!> \param total_rho_core_rspace total charge on the rho_core grid
!> \param total_rho_rspace total charge in the real space
!> \param total_rho_gspace total charge in the g space
!> \note
!>      this type is losing the reason to exist...
!> \par History
!>      10.2002 created [fawzi]
!>      11.2002 moved total_rho_elec_rspace to qs_rho_type
!> \author Fawzi Mohamed
! **************************************************************************************************
   TYPE qs_charges_type
      REAL(kind=dp) :: total_rho_core_rspace = -1.0_dp, total_rho_gspace = -1.0_dp
      REAL(kind=dp) :: total_rho0_soft_rspace = -1.0_dp, total_rho0_hard_lebedev = -1.0_dp
      REAL(kind=dp) :: total_rho_soft_gspace = -1.0_dp
      REAL(kind=dp), DIMENSION(:), POINTER  :: total_rho1_hard => null(), &
                                               total_rho1_soft => null()
      REAL(kind=dp) :: total_rho_hard_spin = -1.0_dp
      REAL(kind=dp) :: total_rho_soft_spin = -1.0_dp
      REAL(kind=dp) :: total_rho_hard_abs_spin = -1.0_dp
      REAL(kind=dp) :: total_rho_soft_abs_spin = -1.0_dp
      REAL(kind=dp) :: total_rho1_hard_nuc = -1.0_dp
      REAL(kind=dp) :: total_rho1_soft_nuc_rspace = -1.0_dp
      REAL(kind=dp) :: total_rho1_soft_nuc_lebedev = -1.0_dp
      REAL(kind=dp) :: background = -1.0_dp
   END TYPE qs_charges_type
 
CONTAINS
 
! **************************************************************************************************
!> \brief creates a charges object
!> \param qs_charges the charges object to create
!> \param nspins ...
!> \param total_rho_core_rspace ...
!> \param total_rho_gspace ...
!> \par History
!>      10.2002 created [fawzi]
!> \author Fawzi Mohamed
! **************************************************************************************************
   SUBROUTINE qs_charges_create(qs_charges, nspins, total_rho_core_rspace, &
                                total_rho_gspace)
      TYPE(qs_charges_type), INTENT(OUT)                 :: qs_charges
      INTEGER, INTENT(in)                                :: nspins
      REAL(kind=dp), INTENT(in), OPTIONAL                :: total_rho_core_rspace, total_rho_gspace
 
      qs_charges%total_rho_core_rspace = 0.0_dp
      IF (PRESENT(total_rho_core_rspace)) THEN
         qs_charges%total_rho_core_rspace = total_rho_core_rspace
      END IF
      qs_charges%total_rho_gspace = 0.0_dp
      IF (PRESENT(total_rho_gspace)) THEN
         qs_charges%total_rho_gspace = total_rho_gspace
      END IF
      qs_charges%total_rho_soft_gspace = 0.0_dp
      qs_charges%total_rho0_hard_lebedev = 0.0_dp
      qs_charges%total_rho_soft_gspace = 0.0_dp
      qs_charges%background = 0.0_dp
      ALLOCATE (qs_charges%total_rho1_hard(nspins))
      qs_charges%total_rho1_hard(:) = 0.0_dp
      ALLOCATE (qs_charges%total_rho1_soft(nspins))
      qs_charges%total_rho1_soft(:) = 0.0_dp
      qs_charges%total_rho1_hard_nuc = 0.0_dp
      qs_charges%total_rho1_soft_nuc_rspace = 0.0_dp
      qs_charges%total_rho1_soft_nuc_lebedev = 0.0_dp
      !
      qs_charges%total_rho_hard_spin = 0.0_dp
      qs_charges%total_rho_soft_spin = 0.0_dp
      qs_charges%total_rho_hard_abs_spin = 0.0_dp
      qs_charges%total_rho_soft_abs_spin = 0.0_dp
   END SUBROUTINE qs_charges_create
 
! **************************************************************************************************
!> \brief releases the charges object (see cp2k/doc/ReferenceCounting.html)
!> \param qs_charges the object to be released
!> \par History
!>      10.2002 created [fawzi]
!> \author Fawzi Mohamed
! **************************************************************************************************
   SUBROUTINE qs_charges_release(qs_charges)
      TYPE(qs_charges_type), INTENT(INOUT)               :: qs_charges
 
      DEALLOCATE (qs_charges%total_rho1_hard)
      DEALLOCATE (qs_charges%total_rho1_soft)
 
   END SUBROUTINE qs_charges_release
 
END MODULE qs_charges_types