LCOV - code coverage report
Current view: top level - src/pw - dielectric_types.F (source / functions) Coverage Total Hit
Test: CP2K Regtests (git:42dac4a) Lines: 81.8 % 33 27
Test Date: 2025-07-25 12:55:17 Functions: 50.0 % 4 2

            Line data    Source code
       1              : !--------------------------------------------------------------------------------------------------!
       2              : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3              : !   Copyright 2000-2025 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
        

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