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 dielectric constant data type
      10             : !> \par History
      11             : !>       06.2014 created [Hossein Bani-Hashemian]
      12             : !> \author Mohammad Hossein Bani-Hashemian
      13             : ! **************************************************************************************************
      14             : MODULE dielectric_types
      15             : 
      16             :    USE kinds,                           ONLY: dp
      17             :    USE pw_pool_types,                   ONLY: pw_pool_type
      18             :    USE pw_types,                        ONLY: pw_r3d_rs_type
      19             : #include "../base/base_uses.f90"
      20             : 
      21             :    IMPLICIT NONE
      22             : 
      23             :    PRIVATE
      24             : 
      25             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dielectric_types'
      26             : 
      27             :    INTEGER, PARAMETER, PUBLIC           :: derivative_cd3 = 1, &
      28             :                                            derivative_cd5 = 2, &
      29             :                                            derivative_cd7 = 3, &
      30             :                                            derivative_fft = 100, &
      31             :                                            derivative_fft_use_deps = 101, &
      32             :                                            derivative_fft_use_drho = 102
      33             : 
      34             :    INTEGER, PARAMETER, PUBLIC           :: rho_dependent = 10, &
      35             :                                            spatially_dependent = 20, &
      36             :                                            spatially_rho_dependent = 30
      37             : 
      38             :    TYPE dielectric_parameters
      39             :       LOGICAL                                :: dielec_core_correction = .FALSE.
      40             :       INTEGER                                :: dielec_functiontype = rho_dependent
      41             :       REAL(KIND=dp)                          :: eps0 = 0.0_dp
      42             :       REAL(KIND=dp)                          :: rho_min = 0.0_dp
      43             :       REAL(KIND=dp)                          :: rho_max = 0.0_dp
      44             :       INTEGER                                :: derivative_method = derivative_cd3
      45             :       INTEGER                                :: times_called = 0
      46             : 
      47             :       INTEGER                                :: n_aa_cuboidal = 0
      48             :       REAL(KIND=dp), DIMENSION(:, :), POINTER :: aa_cuboidal_xxtnt => NULL()
      49             :       REAL(KIND=dp), DIMENSION(:, :), POINTER :: aa_cuboidal_yxtnt => NULL()
      50             :       REAL(KIND=dp), DIMENSION(:, :), POINTER :: aa_cuboidal_zxtnt => NULL()
      51             :       REAL(KIND=dp), DIMENSION(:), POINTER   :: aa_cuboidal_eps => NULL()
      52             :       REAL(KIND=dp), DIMENSION(:), POINTER   :: aa_cuboidal_zeta => NULL()
      53             : 
      54             :       INTEGER                                :: n_xaa_annular = 0
      55             :       REAL(KIND=dp), DIMENSION(:, :), POINTER :: xaa_annular_xxtnt => NULL()
      56             :       REAL(KIND=dp), DIMENSION(:, :), POINTER :: xaa_annular_bctr => NULL()
      57             :       REAL(KIND=dp), DIMENSION(:, :), POINTER :: xaa_annular_brad => NULL()
      58             :       REAL(KIND=dp), DIMENSION(:), POINTER   :: xaa_annular_eps => NULL()
      59             :       REAL(KIND=dp), DIMENSION(:), POINTER   :: xaa_annular_zeta => NULL()
      60             :    END TYPE dielectric_parameters
      61             : 
      62             :    TYPE dielectric_type
      63             :       TYPE(dielectric_parameters)       :: params = dielectric_parameters()
      64             :       TYPE(pw_r3d_rs_type), POINTER            :: eps => NULL()
      65             :       TYPE(pw_r3d_rs_type), POINTER            :: deps_drho => NULL()
      66             :       TYPE(pw_r3d_rs_type), DIMENSION(3)     :: dln_eps = pw_r3d_rs_type()
      67             :    END TYPE dielectric_type
      68             : 
      69             :    PUBLIC :: dielectric_type, dielectric_parameters
      70             :    PUBLIC :: dielectric_release
      71             : 
      72             : CONTAINS
      73             : 
      74             : ! **************************************************************************************************
      75             : !> \brief   deallocates dielectric data type
      76             : !> \param dielectric the dielectric data type to be released
      77             : !> \param pw_pool pool of the plane wave grid
      78             : !> \par History
      79             : !>       06.2014 created [Hossein Bani-Hashemian]
      80             : !> \author Mohammad Hossein Bani-Hashemian
      81             : ! **************************************************************************************************
      82          54 :    SUBROUTINE dielectric_release(dielectric, pw_pool)
      83             :       TYPE(dielectric_type), POINTER                     :: dielectric
      84             :       TYPE(pw_pool_type), INTENT(IN), OPTIONAL, POINTER  :: pw_pool
      85             : 
      86             :       CHARACTER(len=*), PARAMETER :: routineN = 'dielectric_release'
      87             : 
      88             :       INTEGER                                            :: handle, i
      89             :       LOGICAL                                            :: can_give_back
      90             : 
      91          54 :       CALL timeset(routineN, handle)
      92          54 :       IF (ASSOCIATED(dielectric)) THEN
      93          54 :          can_give_back = PRESENT(pw_pool)
      94          54 :          IF (can_give_back) can_give_back = ASSOCIATED(pw_pool)
      95          54 :          IF (can_give_back) THEN
      96           0 :             CALL pw_pool%give_back_pw(dielectric%eps)
      97           0 :             CALL pw_pool%give_back_pw(dielectric%deps_drho)
      98           0 :             DEALLOCATE (dielectric%eps, dielectric%deps_drho)
      99           0 :             DO i = 1, 3
     100           0 :                CALL pw_pool%give_back_pw(dielectric%dln_eps(i))
     101             :             END DO
     102             :          ELSE
     103          54 :             CALL dielectric%eps%release()
     104          54 :             CALL dielectric%deps_drho%release()
     105          54 :             DEALLOCATE (dielectric%eps, dielectric%deps_drho)
     106         216 :             DO i = 1, 3
     107         216 :                CALL dielectric%dln_eps(i)%release()
     108             :             END DO
     109             :          END IF
     110          54 :          CALL dielectric_parameters_dealloc(dielectric%params)
     111          54 :          DEALLOCATE (dielectric)
     112             :       END IF
     113             : 
     114          54 :       CALL timestop(handle)
     115             : 
     116          54 :    END SUBROUTINE dielectric_release
     117             : 
     118             : ! **************************************************************************************************
     119             : !> \brief   deallocates dielectric_parameters type
     120             : !> \param dielec_params dielectric parameters
     121             : !> \par History
     122             : !>       07.2015 created [Hossein Bani-Hashemian]
     123             : !> \author Mohammad Hossein Bani-Hashemian
     124             : ! **************************************************************************************************
     125          54 :    SUBROUTINE dielectric_parameters_dealloc(dielec_params)
     126             : 
     127             :       TYPE(dielectric_parameters), INTENT(INOUT)         :: dielec_params
     128             : 
     129          54 :       IF (ASSOCIATED(dielec_params%aa_cuboidal_xxtnt)) DEALLOCATE (dielec_params%aa_cuboidal_xxtnt)
     130          54 :       IF (ASSOCIATED(dielec_params%aa_cuboidal_yxtnt)) DEALLOCATE (dielec_params%aa_cuboidal_yxtnt)
     131          54 :       IF (ASSOCIATED(dielec_params%aa_cuboidal_zxtnt)) DEALLOCATE (dielec_params%aa_cuboidal_zxtnt)
     132          54 :       IF (ASSOCIATED(dielec_params%aa_cuboidal_eps)) DEALLOCATE (dielec_params%aa_cuboidal_eps)
     133          54 :       IF (ASSOCIATED(dielec_params%aa_cuboidal_zeta)) DEALLOCATE (dielec_params%aa_cuboidal_zeta)
     134             : 
     135          54 :       IF (ASSOCIATED(dielec_params%xaa_annular_xxtnt)) DEALLOCATE (dielec_params%xaa_annular_xxtnt)
     136          54 :       IF (ASSOCIATED(dielec_params%xaa_annular_bctr)) DEALLOCATE (dielec_params%xaa_annular_bctr)
     137          54 :       IF (ASSOCIATED(dielec_params%xaa_annular_brad)) DEALLOCATE (dielec_params%xaa_annular_brad)
     138          54 :       IF (ASSOCIATED(dielec_params%xaa_annular_eps)) DEALLOCATE (dielec_params%xaa_annular_eps)
     139          54 :       IF (ASSOCIATED(dielec_params%xaa_annular_zeta)) DEALLOCATE (dielec_params%xaa_annular_zeta)
     140             : 
     141          54 :    END SUBROUTINE dielectric_parameters_dealloc
     142             : 
     143           0 : END MODULE dielectric_types