dirichlet_bc_types.F

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!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \brief  Dirichlet boundary condition data types
!> \par History
!>       08.2014 created [Hossein Bani-Hashemian]
!>       10.2015 completely revised [Hossein Bani-Hashemian]
!> \author Mohammad Hossein Bani-Hashemian
! **************************************************************************************************
MODULE dirichlet_bc_types
 
   USE kinds,                           ONLY: dp
   USE pw_pool_types,                   ONLY: pw_pool_type
   USE pw_types,                        ONLY: pw_r3d_rs_type
#include "../base/base_uses.f90"
 
   IMPLICIT NONE
   PRIVATE
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dirichlet_bc_types'
 
! main types
   TYPE :: dirichlet_bc_parameters
      LOGICAL                                  :: verbose_output = .false.
      LOGICAL                                  :: do_dbc_cube = .false.
      REAL(kind=dp)                            :: time = 0.0_dp
 
      INTEGER                                  :: n_aa_planar = 0
      INTEGER, DIMENSION(:, :), POINTER         :: aa_planar_nprtn => null()
      INTEGER, DIMENSION(:), POINTER           :: aa_planar_pplane => null()
      REAL(kind=dp), DIMENSION(:, :), POINTER   :: aa_planar_xxtnt => null()
      REAL(kind=dp), DIMENSION(:, :), POINTER   :: aa_planar_yxtnt => null()
      REAL(kind=dp), DIMENSION(:, :), POINTER   :: aa_planar_zxtnt => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: aa_planar_vd => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: aa_planar_osc_frac => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: aa_planar_frequency => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: aa_planar_phase => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: aa_planar_sigma => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: aa_planar_thickness => null()
      LOGICAL, DIMENSION(:), POINTER           :: aa_planar_is_periodic => null()
 
      INTEGER                                  :: n_planar = 0
      INTEGER, DIMENSION(:, :), POINTER         :: planar_nprtn => null()
      REAL(kind=dp), DIMENSION(:, :), POINTER   :: planar_avtx => null()
      REAL(kind=dp), DIMENSION(:, :), POINTER   :: planar_bvtx => null()
      REAL(kind=dp), DIMENSION(:, :), POINTER   :: planar_cvtx => null()
      REAL(kind=dp), DIMENSION(:, :), POINTER   :: planar_dvtx => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: planar_vd => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: planar_osc_frac => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: planar_frequency => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: planar_phase => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: planar_sigma => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: planar_thickness => null()
      LOGICAL, DIMENSION(:), POINTER           :: planar_is_periodic => null()
 
      INTEGER                                  :: n_aa_cylindrical = 0
      INTEGER, DIMENSION(:, :), POINTER         :: aa_cylindrical_nprtn => null()
      INTEGER, DIMENSION(:), POINTER           :: aa_cylindrical_paxis => null()
      INTEGER, DIMENSION(:), POINTER           :: aa_cylindrical_nsides => null()
      INTEGER, DIMENSION(:), POINTER           :: aa_cylindrical_apxtyp => null()
      REAL(kind=dp), DIMENSION(:, :), POINTER   :: aa_cylindrical_xtnt => null()
      REAL(kind=dp), DIMENSION(:, :), POINTER   :: aa_cylindrical_bctr => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: aa_cylindrical_brad => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: aa_cylindrical_vd => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: aa_cylindrical_osc_frac => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: aa_cylindrical_frequency => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: aa_cylindrical_phase => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: aa_cylindrical_sigma => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: aa_cylindrical_thickness => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: aa_cylindrical_sgap => null()
      LOGICAL, DIMENSION(:), POINTER           :: aa_cylindrical_is_periodic => null()
 
      INTEGER                                  :: n_aa_cuboidal = 0
      INTEGER, DIMENSION(:, :), POINTER         :: aa_cuboidal_nprtn => null()
      REAL(kind=dp), DIMENSION(:, :), POINTER   :: aa_cuboidal_xxtnt => null()
      REAL(kind=dp), DIMENSION(:, :), POINTER   :: aa_cuboidal_yxtnt => null()
      REAL(kind=dp), DIMENSION(:, :), POINTER   :: aa_cuboidal_zxtnt => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: aa_cuboidal_vd => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: aa_cuboidal_osc_frac => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: aa_cuboidal_frequency => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: aa_cuboidal_phase => null()
      REAL(kind=dp), DIMENSION(:), POINTER     :: aa_cuboidal_sigma => null()
      LOGICAL, DIMENSION(:), POINTER           :: aa_cuboidal_is_periodic => null()
   END TYPE dirichlet_bc_parameters
 
   TYPE :: dirichlet_bc_type
      REAL(dp)                          :: v_d = 0.0_dp
      REAL(dp)                          :: osc_frac = 0.0_dp
      REAL(dp)                          :: frequency = 0.0_dp
      REAL(dp)                          :: phase = 0.0_dp
      INTEGER                           :: dbc_id = 0
      INTEGER                           :: dbc_geom = 0
      REAL(dp), DIMENSION(3, 8)          :: vertices = 0
      TYPE(tile_p_type), &
         DIMENSION(:), POINTER           :: tiles => null()
      INTEGER                           :: n_tiles = 0
      REAL(dp)                          :: smoothing_width = 0.0_dp
   END TYPE dirichlet_bc_type
 
   TYPE :: dirichlet_bc_p_type
      TYPE(dirichlet_bc_type), POINTER  :: dirichlet_bc => null()
   END TYPE dirichlet_bc_p_type
 
   TYPE :: tile_type
      INTEGER                           :: tile_id = 0
      REAL(dp), DIMENSION(3, 8)          :: vertices = 0
      TYPE(pw_r3d_rs_type), POINTER            :: tile_pw => null()
      REAL(dp)                          :: volume = 0.0_dp
   END TYPE tile_type
 
   TYPE :: tile_p_type
      TYPE(tile_type), POINTER          :: tile => null()
   END TYPE tile_p_type
 
! publicly accessible entities
   PUBLIC dirichlet_bc_type, dirichlet_bc_p_type, tile_type, tile_p_type
   PUBLIC dirichlet_bc_parameters
 
   PUBLIC dbc_release, &
      dbc_tile_release, &
      dbc_parameters_dealloc
 
! parameters
   INTEGER, PARAMETER, PUBLIC           :: aa_planar = 10, &
                                           planar = 11, &
                                           cylindrical = 20, &
                                           aa_cuboidal = 30
 
   INTEGER, PARAMETER, PUBLIC           :: circumscribed = 1, &
                                           inscribed = 2
 
   INTEGER, PARAMETER, PUBLIC           :: xy_plane = 110, &
                                           xz_plane = 101, &
                                           yz_plane = 011
 
   INTEGER, PARAMETER, PUBLIC           :: x_axis = 100, &
                                           y_axis = 010, &
                                           z_axis = 001
CONTAINS
 
! **************************************************************************************************
!> \brief   releases the defined Dirichlet boundary region
!> \param contacts the DBC region to be released
!> \param do_dbc_cube ...
!> \param pw_pool pool of the plane wave grid
!> \par History
!>       08.2014 created [Hossein Bani-Hashemian]
!> \author Mohammad Hossein Bani-Hashemian
! **************************************************************************************************
   SUBROUTINE dbc_release(contacts, do_dbc_cube, pw_pool)
 
      TYPE(dirichlet_bc_p_type), ALLOCATABLE, &
         DIMENSION(:), INTENT(INOUT)                     :: contacts
      LOGICAL, INTENT(IN)                                :: do_dbc_cube
      TYPE(pw_pool_type), INTENT(IN), OPTIONAL, POINTER  :: pw_pool
 
      CHARACTER(LEN=*), PARAMETER                        :: routinen = 'dbc_release'
 
      INTEGER                                            :: handle, i, n_contacts
 
      CALL timeset(routinen, handle)
 
      IF (ALLOCATED(contacts)) THEN
         n_contacts = SIZE(contacts)
         IF (do_dbc_cube) THEN
            DO i = 1, n_contacts
               CALL dbc_tile_release(contacts(i)%dirichlet_bc, pw_pool)
               DEALLOCATE (contacts(i)%dirichlet_bc)
            END DO
         ELSE
            DO i = 1, n_contacts
               DEALLOCATE (contacts(i)%dirichlet_bc)
            END DO
         END IF
         DEALLOCATE (contacts)
      END IF
 
      CALL timestop(handle)
 
   END SUBROUTINE dbc_release
 
! **************************************************************************************************
!> \brief   releases tiles
!> \param dbc ...
!> \param pw_pool pool of the plane wave grid
!> \par History
!>       11.2015 created [Hossein Bani-Hashemian]
!> \author Mohammad Hossein Bani-Hashemian
! **************************************************************************************************
   SUBROUTINE dbc_tile_release(dbc, pw_pool)
 
      TYPE(dirichlet_bc_type), INTENT(INOUT), POINTER    :: dbc
      TYPE(pw_pool_type), INTENT(IN), OPTIONAL, POINTER  :: pw_pool
 
      CHARACTER(LEN=*), PARAMETER                        :: routinen = 'dbc_tile_release'
 
      INTEGER                                            :: handle, k, n_tiles
 
      CALL timeset(routinen, handle)
 
      n_tiles = dbc%n_tiles
      IF (PRESENT(pw_pool)) THEN
         DO k = 1, n_tiles
            CALL pw_pool%give_back_pw(dbc%tiles(k)%tile%tile_pw)
            DEALLOCATE (dbc%tiles(k)%tile%tile_pw)
            DEALLOCATE (dbc%tiles(k)%tile)
         END DO
         DEALLOCATE (dbc%tiles)
      ELSE
         DO k = 1, n_tiles
            CALL dbc%tiles(k)%tile%tile_pw%release()
            DEALLOCATE (dbc%tiles(k)%tile%tile_pw)
            DEALLOCATE (dbc%tiles(k)%tile)
         END DO
         DEALLOCATE (dbc%tiles)
      END IF
 
      CALL timestop(handle)
 
   END SUBROUTINE dbc_tile_release
 
! **************************************************************************************************
!> \brief   deallocates dirichlet_bc_parameters type
!> \param dbc_params dbc parameters
!> \par History
!>       08.2014 created [Hossein Bani-Hashemian]
!> \author Mohammad Hossein Bani-Hashemian
! **************************************************************************************************
   SUBROUTINE dbc_parameters_dealloc(dbc_params)
 
      TYPE(dirichlet_bc_parameters), INTENT(INOUT)       :: dbc_params
 
      IF (ASSOCIATED(dbc_params%aa_planar_nprtn)) DEALLOCATE (dbc_params%aa_planar_nprtn)
      IF (ASSOCIATED(dbc_params%aa_planar_pplane)) DEALLOCATE (dbc_params%aa_planar_pplane)
      IF (ASSOCIATED(dbc_params%aa_planar_xxtnt)) DEALLOCATE (dbc_params%aa_planar_xxtnt)
      IF (ASSOCIATED(dbc_params%aa_planar_yxtnt)) DEALLOCATE (dbc_params%aa_planar_yxtnt)
      IF (ASSOCIATED(dbc_params%aa_planar_zxtnt)) DEALLOCATE (dbc_params%aa_planar_zxtnt)
      IF (ASSOCIATED(dbc_params%aa_planar_vD)) DEALLOCATE (dbc_params%aa_planar_vD)
      IF (ASSOCIATED(dbc_params%aa_planar_frequency)) DEALLOCATE (dbc_params%aa_planar_frequency)
      IF (ASSOCIATED(dbc_params%aa_planar_osc_frac)) DEALLOCATE (dbc_params%aa_planar_osc_frac)
      IF (ASSOCIATED(dbc_params%aa_planar_phase)) DEALLOCATE (dbc_params%aa_planar_phase)
      IF (ASSOCIATED(dbc_params%aa_planar_sigma)) DEALLOCATE (dbc_params%aa_planar_sigma)
      IF (ASSOCIATED(dbc_params%aa_planar_thickness)) DEALLOCATE (dbc_params%aa_planar_thickness)
      IF (ASSOCIATED(dbc_params%aa_planar_is_periodic)) DEALLOCATE (dbc_params%aa_planar_is_periodic)
 
      IF (ASSOCIATED(dbc_params%planar_nprtn)) DEALLOCATE (dbc_params%planar_nprtn)
      IF (ASSOCIATED(dbc_params%planar_Avtx)) DEALLOCATE (dbc_params%planar_Avtx)
      IF (ASSOCIATED(dbc_params%planar_Bvtx)) DEALLOCATE (dbc_params%planar_Bvtx)
      IF (ASSOCIATED(dbc_params%planar_Cvtx)) DEALLOCATE (dbc_params%planar_Cvtx)
      IF (ASSOCIATED(dbc_params%planar_Dvtx)) DEALLOCATE (dbc_params%planar_Dvtx)
      IF (ASSOCIATED(dbc_params%planar_vD)) DEALLOCATE (dbc_params%planar_vD)
      IF (ASSOCIATED(dbc_params%planar_frequency)) DEALLOCATE (dbc_params%planar_frequency)
      IF (ASSOCIATED(dbc_params%planar_osc_frac)) DEALLOCATE (dbc_params%planar_osc_frac)
      IF (ASSOCIATED(dbc_params%planar_phase)) DEALLOCATE (dbc_params%planar_phase)
      IF (ASSOCIATED(dbc_params%planar_sigma)) DEALLOCATE (dbc_params%planar_sigma)
      IF (ASSOCIATED(dbc_params%planar_thickness)) DEALLOCATE (dbc_params%planar_thickness)
      IF (ASSOCIATED(dbc_params%planar_is_periodic)) DEALLOCATE (dbc_params%planar_is_periodic)
 
      IF (ASSOCIATED(dbc_params%aa_cylindrical_paxis)) DEALLOCATE (dbc_params%aa_cylindrical_paxis)
      IF (ASSOCIATED(dbc_params%aa_cylindrical_nprtn)) DEALLOCATE (dbc_params%aa_cylindrical_nprtn)
      IF (ASSOCIATED(dbc_params%aa_cylindrical_nsides)) DEALLOCATE (dbc_params%aa_cylindrical_nsides)
      IF (ASSOCIATED(dbc_params%aa_cylindrical_apxtyp)) DEALLOCATE (dbc_params%aa_cylindrical_apxtyp)
      IF (ASSOCIATED(dbc_params%aa_cylindrical_xtnt)) DEALLOCATE (dbc_params%aa_cylindrical_xtnt)
      IF (ASSOCIATED(dbc_params%aa_cylindrical_bctr)) DEALLOCATE (dbc_params%aa_cylindrical_bctr)
      IF (ASSOCIATED(dbc_params%aa_cylindrical_brad)) DEALLOCATE (dbc_params%aa_cylindrical_brad)
      IF (ASSOCIATED(dbc_params%aa_cylindrical_vD)) DEALLOCATE (dbc_params%aa_cylindrical_vD)
      IF (ASSOCIATED(dbc_params%aa_cylindrical_frequency)) DEALLOCATE (dbc_params%aa_cylindrical_frequency)
      IF (ASSOCIATED(dbc_params%aa_cylindrical_osc_frac)) DEALLOCATE (dbc_params%aa_cylindrical_osc_frac)
      IF (ASSOCIATED(dbc_params%aa_cylindrical_phase)) DEALLOCATE (dbc_params%aa_cylindrical_phase)
      IF (ASSOCIATED(dbc_params%aa_cylindrical_sigma)) DEALLOCATE (dbc_params%aa_cylindrical_sigma)
      IF (ASSOCIATED(dbc_params%aa_cylindrical_thickness)) DEALLOCATE (dbc_params%aa_cylindrical_thickness)
      IF (ASSOCIATED(dbc_params%aa_cylindrical_sgap)) DEALLOCATE (dbc_params%aa_cylindrical_sgap)
      IF (ASSOCIATED(dbc_params%aa_cylindrical_is_periodic)) DEALLOCATE (dbc_params%aa_cylindrical_is_periodic)
 
      IF (ASSOCIATED(dbc_params%aa_cuboidal_nprtn)) DEALLOCATE (dbc_params%aa_cuboidal_nprtn)
      IF (ASSOCIATED(dbc_params%aa_cuboidal_xxtnt)) DEALLOCATE (dbc_params%aa_cuboidal_xxtnt)
      IF (ASSOCIATED(dbc_params%aa_cuboidal_yxtnt)) DEALLOCATE (dbc_params%aa_cuboidal_yxtnt)
      IF (ASSOCIATED(dbc_params%aa_cuboidal_zxtnt)) DEALLOCATE (dbc_params%aa_cuboidal_zxtnt)
      IF (ASSOCIATED(dbc_params%aa_cuboidal_vD)) DEALLOCATE (dbc_params%aa_cuboidal_vD)
      IF (ASSOCIATED(dbc_params%aa_cuboidal_frequency)) DEALLOCATE (dbc_params%aa_cuboidal_frequency)
      IF (ASSOCIATED(dbc_params%aa_cuboidal_osc_frac)) DEALLOCATE (dbc_params%aa_cuboidal_osc_frac)
      IF (ASSOCIATED(dbc_params%aa_cuboidal_phase)) DEALLOCATE (dbc_params%aa_cuboidal_phase)
      IF (ASSOCIATED(dbc_params%aa_cuboidal_sigma)) DEALLOCATE (dbc_params%aa_cuboidal_sigma)
      IF (ASSOCIATED(dbc_params%aa_cuboidal_is_periodic)) DEALLOCATE (dbc_params%aa_cuboidal_is_periodic)
 
   END SUBROUTINE dbc_parameters_dealloc
 
END MODULE dirichlet_bc_types