fist_efield_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                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \par History
!> \author JGH
! **************************************************************************************************
MODULE fist_efield_types
   USE cell_types,                      ONLY: cell_transform_input_cartesian,&
                                              cell_type
   USE input_section_types,             ONLY: section_vals_get,&
                                              section_vals_get_subs_vals,&
                                              section_vals_type,&
                                              section_vals_val_get
   USE kinds,                           ONLY: dp
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
 
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'fist_efield_types'
 
! **************************************************************************************************
   TYPE fist_efield_type
      LOGICAL                                :: apply_field = .false.
      LOGICAL                                :: displacement = .false.
      REAL(kind=dp)                          :: strength = 0.0_dp
      REAL(kind=dp), DIMENSION(3)            :: polarisation = 0.0_dp
      REAL(kind=dp), DIMENSION(3)            :: dfilter = 0.0_dp
   END TYPE fist_efield_type
! **************************************************************************************************
 
   PRIVATE
 
   PUBLIC :: fist_efield_type
   PUBLIC :: read_efield_section
 
! **************************************************************************************************
 
CONTAINS
 
! **************************************************************************************************
!> \brief Read input section PERIODIC_EFIELD
!> \param input_section ...
!> \param efield ...
!> \param cell ...
!> \par History
!> \author JGH
! **************************************************************************************************
   SUBROUTINE read_efield_section(input_section, efield, cell)
      TYPE(section_vals_type), POINTER                   :: input_section
      TYPE(fist_efield_type), POINTER                    :: efield
      TYPE(cell_type), OPTIONAL, POINTER                 :: cell
 
      REAL(kind=dp), DIMENSION(:), POINTER               :: pp
      TYPE(section_vals_type), POINTER                   :: tmp_section
 
      IF (.NOT. ASSOCIATED(efield)) ALLOCATE (efield)
 
      ! Read the finite field input section for periodic fields
      tmp_section => section_vals_get_subs_vals(input_section, "PERIODIC_EFIELD")
      CALL section_vals_get(tmp_section, explicit=efield%apply_field)
      IF (efield%apply_field) THEN
         CALL section_vals_val_get(tmp_section, "POLARISATION", r_vals=pp)
         efield%polarisation(1:3) = pp(1:3)
         IF (PRESENT(cell)) THEN
            IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, efield%polarisation(1:3))
         END IF
         CALL section_vals_val_get(tmp_section, "D_FILTER", r_vals=pp)
         efield%dfilter(1:3) = pp(1:3)
         IF (PRESENT(cell)) THEN
            IF (ASSOCIATED(cell)) CALL cell_transform_input_cartesian(cell, efield%dfilter(1:3))
         END IF
         CALL section_vals_val_get(tmp_section, "INTENSITY", r_val=efield%strength)
         CALL section_vals_val_get(tmp_section, "DISPLACEMENT_FIELD", l_val=efield%displacement)
      END IF
 
   END SUBROUTINE read_efield_section
 
! **************************************************************************************************
 
END MODULE fist_efield_types