Line data    Source code

       1             : !--------------------------------------------------------------------------------------------------!
       2             : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3             : !   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
       4             : !                                                                                                  !
       5             : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6             : !--------------------------------------------------------------------------------------------------!
       7             : 
       8             : ! **************************************************************************************************
       9             : !> \brief Types containing essential information for running implicit (iterative)
      10             : !>        Poisson solver
      11             : !> \par History
      12             : !>       08.2014 created [Hossein Bani-Hashemian]
      13             : !> \author Hossein Bani-Hashemian
      14             : ! **************************************************************************************************
      15             : MODULE ps_implicit_types
      16             : 
      17             :    USE dct,                             ONLY: dct_type,&
      18             :                                               dct_type_release
      19             :    USE dielectric_types,                ONLY: dielectric_release,&
      20             :                                               dielectric_type
      21             :    USE dirichlet_bc_types,              ONLY: dbc_release,&
      22             :                                               dirichlet_bc_p_type
      23             :    USE kinds,                           ONLY: dp
      24             :    USE pw_pool_types,                   ONLY: pw_pool_type
      25             :    USE pw_types,                        ONLY: pw_r3d_rs_type
      26             : #include "../base/base_uses.f90"
      27             : 
      28             :    IMPLICIT NONE
      29             :    PRIVATE
      30             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ps_implicit_types'
      31             : 
      32             :    INTEGER, PARAMETER, PUBLIC           :: PERIODIC_BC = 0, &
      33             :                                            MIXED_BC = 1, &
      34             :                                            MIXED_PERIODIC_BC = 2, &
      35             :                                            NEUMANN_BC = 3
      36             : 
      37             :    TYPE :: ps_implicit_parameters
      38             :       INTEGER                           :: boundary_condition = PERIODIC_BC
      39             :       LOGICAL                           :: zero_initial_guess = .FALSE.
      40             :       INTEGER                           :: max_iter = 0
      41             :       REAL(KIND=dp)                     :: tol = 0.0_dp
      42             :       REAL(KIND=dp)                     :: omega = 0.0_dp
      43             :       INTEGER                           :: neumann_directions = 0
      44             :    END TYPE ps_implicit_parameters
      45             : 
      46             :    TYPE :: ps_implicit_type
      47             :       LOGICAL                           :: do_dbc_cube = .FALSE.
      48             :       TYPE(dielectric_type), POINTER    :: dielectric => NULL()
      49             :       TYPE(dct_type)                    :: dct_env = dct_type()
      50             :       TYPE(pw_r3d_rs_type), POINTER            :: initial_guess => NULL()
      51             :       TYPE(pw_r3d_rs_type), POINTER            :: v_eps => NULL()
      52             :       TYPE(pw_r3d_rs_type), POINTER            :: cstr_charge => NULL()
      53             :       REAL(dp), DIMENSION(:), ALLOCATABLE :: initial_lambda
      54             :       REAL(dp)                          :: ehartree = 0.0_dp
      55             :       REAL(dp)                          :: electric_enthalpy = 0.0_dp
      56             :       INTEGER                           :: times_called = 0
      57             :       TYPE(dirichlet_bc_p_type), &
      58             :          DIMENSION(:), ALLOCATABLE      :: contacts
      59             :       REAL(dp), DIMENSION(:, :), ALLOCATABLE :: QS
      60             :       REAL(dp), DIMENSION(:, :), ALLOCATABLE :: Rinv
      61             :       REAL(dp), DIMENSION(:, :), ALLOCATABLE :: B
      62             :       REAL(dp), DIMENSION(:, :), ALLOCATABLE :: Bt
      63             :       REAL(dp), DIMENSION(:), ALLOCATABLE :: v_D
      64             :       REAL(dp), DIMENSION(:), ALLOCATABLE :: osc_frac
      65             :       REAL(dp), DIMENSION(:), ALLOCATABLE :: frequency
      66             :       REAL(dp), DIMENSION(:), ALLOCATABLE :: phase
      67             :       INTEGER, DIMENSION(:), ALLOCATABLE :: idx_1dto3d
      68             :    END TYPE ps_implicit_type
      69             : 
      70             :    PUBLIC ps_implicit_type, ps_implicit_parameters
      71             :    PUBLIC ps_implicit_release
      72             : 
      73             : CONTAINS
      74             : 
      75             : ! **************************************************************************************************
      76             : !> \brief   Deallocates ps_implicit
      77             : !> \param ps_implicit_env the implicit_env to be deallocated
      78             : !> \param ps_implicit_params implicit env parameters
      79             : !> \param pw_pool pool of plane-wave grid
      80             : !> \par History
      81             : !>       08.2014 created [Hossein Bani-Hashemian]
      82             : !> \author Mohammad Hossein Bani-Hashemian
      83             : ! **************************************************************************************************
      84       19824 :    SUBROUTINE ps_implicit_release(ps_implicit_env, ps_implicit_params, pw_pool)
      85             :       TYPE(ps_implicit_type), POINTER                    :: ps_implicit_env
      86             :       TYPE(ps_implicit_parameters), INTENT(INOUT)        :: ps_implicit_params
      87             :       TYPE(pw_pool_type), INTENT(IN), OPTIONAL, POINTER  :: pw_pool
      88             : 
      89             :       CHARACTER(len=*), PARAMETER :: routineN = 'ps_implicit_release'
      90             : 
      91             :       INTEGER                                            :: boundary_condition, handle
      92             :       LOGICAL                                            :: can_give_back, do_dbc_cube
      93             : 
      94       19824 :       CALL timeset(routineN, handle)
      95             : 
      96       19824 :       IF (ASSOCIATED(ps_implicit_env)) THEN
      97          54 :          can_give_back = PRESENT(pw_pool)
      98          54 :          IF (can_give_back) can_give_back = ASSOCIATED(pw_pool)
      99          54 :          do_dbc_cube = ps_implicit_env%do_dbc_cube
     100             : 
     101          54 :          IF (can_give_back) THEN
     102           0 :             CALL pw_pool%give_back_pw(ps_implicit_env%initial_guess)
     103           0 :             CALL pw_pool%give_back_pw(ps_implicit_env%v_eps)
     104           0 :             CALL pw_pool%give_back_pw(ps_implicit_env%cstr_charge)
     105           0 :             DEALLOCATE (ps_implicit_env%initial_guess, ps_implicit_env%v_eps, ps_implicit_env%cstr_charge)
     106           0 :             CALL dbc_release(ps_implicit_env%contacts, do_dbc_cube, pw_pool=pw_pool)
     107             :          ELSE
     108          54 :             CALL ps_implicit_env%initial_guess%release()
     109          54 :             CALL ps_implicit_env%v_eps%release()
     110          54 :             IF (ASSOCIATED(ps_implicit_env%cstr_charge)) THEN
     111          38 :                CALL ps_implicit_env%cstr_charge%release()
     112          38 :                DEALLOCATE (ps_implicit_env%cstr_charge)
     113             :             END IF
     114          54 :             DEALLOCATE (ps_implicit_env%initial_guess, ps_implicit_env%v_eps)
     115          54 :             CALL dbc_release(ps_implicit_env%contacts, do_dbc_cube)
     116             :          END IF
     117             : 
     118          54 :          DEALLOCATE (ps_implicit_env%initial_lambda)
     119          54 :          DEALLOCATE (ps_implicit_env%B)
     120          54 :          DEALLOCATE (ps_implicit_env%Bt)
     121          54 :          DEALLOCATE (ps_implicit_env%QS)
     122          54 :          DEALLOCATE (ps_implicit_env%Rinv)
     123          54 :          DEALLOCATE (ps_implicit_env%v_D)
     124          54 :          DEALLOCATE (ps_implicit_env%osc_frac)
     125          54 :          DEALLOCATE (ps_implicit_env%frequency)
     126          54 :          DEALLOCATE (ps_implicit_env%phase)
     127          54 :          DEALLOCATE (ps_implicit_env%idx_1dto3d)
     128             : 
     129          54 :          CALL dielectric_release(ps_implicit_env%dielectric, pw_pool)
     130          54 :          boundary_condition = ps_implicit_params%boundary_condition
     131          54 :          IF (boundary_condition .EQ. MIXED_BC .OR. boundary_condition .EQ. NEUMANN_BC) THEN
     132          22 :             CALL dct_type_release(ps_implicit_env%dct_env)
     133             :          END IF
     134             : 
     135          54 :          DEALLOCATE (ps_implicit_env)
     136             :       END IF
     137             : 
     138       19824 :       CALL timestop(handle)
     139             : 
     140       19824 :    END SUBROUTINE ps_implicit_release
     141             : 
     142           0 : END MODULE ps_implicit_types