hartree_local_types.F

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!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2025 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
MODULE hartree_local_types
 
   USE kinds,                           ONLY: dp
   USE qs_rho_atom_types,               ONLY: rho_atom_coeff
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
 
   PRIVATE
 
! *** Global parameters (only in this module)
 
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'hartree_local_types'
 
! *** Define the ecoul_1center_type ***
 
! **************************************************************************************************
   TYPE ecoul_1center_type
      TYPE(rho_atom_coeff), POINTER   :: vh1_h => null(), vh1_s => null()
      REAL(dp)                        :: ecoul_1_h = 0.0_dp, &
                                         ecoul_1_s = 0.0_dp, &
                                         ecoul_1_z = 0.0_dp, &
                                         ecoul_1_0 = 0.0_dp
   END TYPE ecoul_1center_type
 
! **************************************************************************************************
   TYPE hartree_local_type
      TYPE(ecoul_1center_type), &
         DIMENSION(:), POINTER   :: ecoul_1c => null()
   END TYPE hartree_local_type
 
! *** Public subroutines ***
 
   PUBLIC :: allocate_ecoul_1center, &
             get_hartree_local, hartree_local_create, &
             hartree_local_release, set_ecoul_1c, &
             set_hartree_local
 
! *** Public data types ***
 
   PUBLIC :: ecoul_1center_type, hartree_local_type
 
CONTAINS
 
! **************************************************************************************************
!> \brief ...
!> \param ecoul_1c ...
!> \param natom ...
! **************************************************************************************************
   SUBROUTINE allocate_ecoul_1center(ecoul_1c, natom)
 
      TYPE(ecoul_1center_type), DIMENSION(:), POINTER    :: ecoul_1c
      INTEGER, INTENT(IN)                                :: natom
 
      INTEGER                                            :: iat
 
      IF (ASSOCIATED(ecoul_1c)) THEN
         CALL deallocate_ecoul_1center(ecoul_1c)
      END IF
 
      ALLOCATE (ecoul_1c(natom))
 
      DO iat = 1, natom
         ALLOCATE (ecoul_1c(iat)%Vh1_h)
         NULLIFY (ecoul_1c(iat)%Vh1_h%r_coef)
         ALLOCATE (ecoul_1c(iat)%Vh1_s)
         NULLIFY (ecoul_1c(iat)%Vh1_s%r_coef)
      END DO
 
   END SUBROUTINE allocate_ecoul_1center
 
! **************************************************************************************************
!> \brief ...
!> \param ecoul_1c ...
! **************************************************************************************************
   SUBROUTINE deallocate_ecoul_1center(ecoul_1c)
 
      TYPE(ecoul_1center_type), DIMENSION(:), POINTER    :: ecoul_1c
 
      INTEGER                                            :: iat, natom
 
      natom = SIZE(ecoul_1c, 1)
 
      DO iat = 1, natom
         IF (ASSOCIATED(ecoul_1c(iat)%Vh1_h%r_coef)) THEN
            DEALLOCATE (ecoul_1c(iat)%Vh1_h%r_coef)
         END IF
         DEALLOCATE (ecoul_1c(iat)%Vh1_h)
 
         IF (ASSOCIATED(ecoul_1c(iat)%Vh1_s%r_coef)) THEN
            DEALLOCATE (ecoul_1c(iat)%Vh1_s%r_coef)
         END IF
         DEALLOCATE (ecoul_1c(iat)%Vh1_s)
 
      END DO
 
      DEALLOCATE (ecoul_1c)
 
   END SUBROUTINE deallocate_ecoul_1center
 
! **************************************************************************************************
!> \brief ...
!> \param hartree_local ...
!> \param ecoul_1c ...
! **************************************************************************************************
   SUBROUTINE get_hartree_local(hartree_local, ecoul_1c)
 
      TYPE(hartree_local_type), POINTER                  :: hartree_local
      TYPE(ecoul_1center_type), DIMENSION(:), OPTIONAL, &
         POINTER                                         :: ecoul_1c
 
      IF (PRESENT(ecoul_1c)) ecoul_1c => hartree_local%ecoul_1c
 
   END SUBROUTINE get_hartree_local
 
! **************************************************************************************************
!> \brief ...
!> \param hartree_local ...
! **************************************************************************************************
   SUBROUTINE hartree_local_create(hartree_local)
 
      TYPE(hartree_local_type), POINTER                  :: hartree_local
 
      ALLOCATE (hartree_local)
 
      NULLIFY (hartree_local%ecoul_1c)
 
   END SUBROUTINE hartree_local_create
 
! **************************************************************************************************
!> \brief ...
!> \param hartree_local ...
! **************************************************************************************************
   SUBROUTINE hartree_local_release(hartree_local)
 
      TYPE(hartree_local_type), POINTER                  :: hartree_local
 
      IF (ASSOCIATED(hartree_local)) THEN
         IF (ASSOCIATED(hartree_local%ecoul_1c)) THEN
            CALL deallocate_ecoul_1center(hartree_local%ecoul_1c)
         END IF
 
         DEALLOCATE (hartree_local)
      END IF
 
   END SUBROUTINE hartree_local_release
 
! **************************************************************************************************
!> \brief ...
!> \param ecoul_1c ...
!> \param iatom ...
!> \param ecoul_1_h ...
!> \param ecoul_1_s ...
!> \param ecoul_1_z ...
!> \param ecoul_1_0 ...
! **************************************************************************************************
   SUBROUTINE set_ecoul_1c(ecoul_1c, iatom, ecoul_1_h, ecoul_1_s, ecoul_1_z, ecoul_1_0)
 
      TYPE(ecoul_1center_type), DIMENSION(:), POINTER    :: ecoul_1c
      INTEGER, INTENT(IN), OPTIONAL                      :: iatom
      REAL(dp), INTENT(IN), OPTIONAL                     :: ecoul_1_h, ecoul_1_s, ecoul_1_z, &
                                                            ecoul_1_0
 
      IF (PRESENT(iatom)) THEN
         IF (PRESENT(ecoul_1_h)) ecoul_1c(iatom)%ecoul_1_h = ecoul_1_h
         IF (PRESENT(ecoul_1_s)) ecoul_1c(iatom)%ecoul_1_s = ecoul_1_s
         IF (PRESENT(ecoul_1_0)) ecoul_1c(iatom)%ecoul_1_0 = ecoul_1_0
         IF (PRESENT(ecoul_1_z)) ecoul_1c(iatom)%ecoul_1_z = ecoul_1_z
      END IF
 
   END SUBROUTINE set_ecoul_1c
 
! **************************************************************************************************
!> \brief ...
!> \param hartree_local ...
!> \param ecoul_1c ...
! **************************************************************************************************
   SUBROUTINE set_hartree_local(hartree_local, ecoul_1c)
 
      TYPE(hartree_local_type), POINTER                  :: hartree_local
      TYPE(ecoul_1center_type), DIMENSION(:), OPTIONAL, &
         POINTER                                         :: ecoul_1c
 
      IF (PRESENT(ecoul_1c)) hartree_local%ecoul_1c => ecoul_1c
 
   END SUBROUTINE set_hartree_local
 
END MODULE hartree_local_types