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              : !> \author Rodolphe Vuilleumier (29.12.2009)
      10              : ! **************************************************************************************************
      11              : MODULE damping_dipole_types
      12              : 
      13              :    USE kinds,                           ONLY: default_string_length,&
      14              :                                               dp
      15              : #include "../base/base_uses.f90"
      16              : 
      17              :    IMPLICIT NONE
      18              : 
      19              :    PRIVATE
      20              : 
      21              : ! *** Global parameters (only in this module)
      22              : 
      23              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'damping_dipole_types'
      24              : 
      25              : ! *** Global public parameters
      26              : 
      27              :    INTEGER, PUBLIC, PARAMETER :: no_damping = -1, &
      28              :                                  tang_toennies = 1
      29              : 
      30              : ! *** Define the damping types ***
      31              : ! **************************************************************************************************
      32              :    TYPE damping_info_type
      33              :       CHARACTER(LEN=default_string_length)   :: atm_name1 = "", atm_name2 = ""
      34              :       CHARACTER(LEN=default_string_length)   :: dtype = ""
      35              :       INTEGER                                 :: order = -1
      36              :       REAL(KIND=dp)                           :: bij = 0.0_dp, cij = 0.0_dp
      37              :    END TYPE damping_info_type
      38              : ! **************************************************************************************************
      39              :    TYPE damping_type
      40              :       INTEGER :: itype = no_damping
      41              :       INTEGER :: order = 1
      42              :       REAL(KIND=dp) :: bij = HUGE(0.0_dp), cij = 0.0_dp
      43              :    END TYPE damping_type
      44              : 
      45              :    TYPE damping_p_type
      46              :       TYPE(damping_type), DIMENSION(:), POINTER :: damp => NULL()
      47              :    END TYPE damping_p_type
      48              : 
      49              : ! **************************************************************************************************
      50              : 
      51              : ! *** Public data types ***
      52              : 
      53              :    PUBLIC :: damping_info_type, damping_type
      54              : 
      55              : ! *** Public subroutines ***
      56              : 
      57              :    PUBLIC :: damping_p_type, damping_p_create, damping_p_release
      58              : 
      59              : CONTAINS
      60              : 
      61              : ! **************************************************************************************************
      62              : !> \brief Creates Data-structure that contains damping information
      63              : !> \param damping ...
      64              : !> \param nkinds ...
      65              : !> \author Rodolphe Vuilleumier
      66              : ! **************************************************************************************************
      67           10 :    SUBROUTINE damping_p_create(damping, nkinds)
      68              :       TYPE(damping_p_type), POINTER                      :: damping
      69              :       INTEGER, INTENT(IN)                                :: nkinds
      70              : 
      71           10 :       CPASSERT(.NOT. ASSOCIATED(damping))
      72           10 :       ALLOCATE (damping)
      73           52 :       ALLOCATE (damping%damp(nkinds))
      74              : 
      75           10 :    END SUBROUTINE damping_p_create
      76              : ! **************************************************************************************************
      77              : !> \brief Release Data-structure that contains damping information
      78              : !> \param damping ...
      79              : !> \author Rodolphe Vuilleumier [RV]
      80              : ! **************************************************************************************************
      81        34353 :    SUBROUTINE damping_p_release(damping)
      82              :       TYPE(damping_p_type), POINTER                      :: damping
      83              : 
      84        34353 :       IF (ASSOCIATED(damping)) THEN
      85           10 :          IF (ASSOCIATED(damping%damp)) THEN
      86           10 :             DEALLOCATE (damping%damp)
      87              :          END IF
      88           10 :          DEALLOCATE (damping)
      89              :       END IF
      90        34353 :       NULLIFY (damping)
      91              : 
      92        34353 :    END SUBROUTINE damping_p_release
      93              : 
      94              : ! **************************************************************************************************
      95            0 : END MODULE damping_dipole_types