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 Definition of the type to handle the 1/R^3 residual integral part
      10              : !> \author Teodoro Laino [tlaino] - 12.2008
      11              : ! **************************************************************************************************
      12              : MODULE semi_empirical_expns3_types
      13              : 
      14              :    USE kinds,                           ONLY: dp
      15              : #include "./base/base_uses.f90"
      16              : 
      17              :    IMPLICIT NONE
      18              :    PRIVATE
      19              : 
      20              : ! **************************************************************************************************
      21              : !> \brief 1/R^3 expansion type
      22              : !> \author Teodoro Laino [tlaino] - 12.2008
      23              : ! **************************************************************************************************
      24              :    TYPE semi_empirical_expns3_type
      25              :       REAL(KIND=dp)                                  :: core_core = -1.0_dp
      26              :       REAL(KIND=dp), DIMENSION(9)                    :: e1b = -1.0_dp, e2a = -1.0_dp
      27              :       REAL(KIND=dp), DIMENSION(81)                   :: w = -1.0_dp
      28              :    END TYPE semi_empirical_expns3_type
      29              : 
      30              : ! **************************************************************************************************
      31              : !> \brief 1/R^3 expansion type: array of pointers
      32              : !> \author Teodoro Laino [tlaino] - 12.2008
      33              : ! **************************************************************************************************
      34              :    TYPE semi_empirical_expns3_p_type
      35              :       TYPE(semi_empirical_expns3_type), POINTER      :: expns3 => NULL()
      36              :    END TYPE semi_empirical_expns3_p_type
      37              : 
      38              :    ! *** Global parameters ***
      39              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'semi_empirical_expns3_types'
      40              : 
      41              :    PUBLIC :: semi_empirical_expns3_p_type, &
      42              :              semi_empirical_expns3_create, &
      43              :              semi_empirical_expns3_release
      44              : 
      45              : CONTAINS
      46              : 
      47              : ! **************************************************************************************************
      48              : !> \brief Allocate semi-empirical 1/R^3 expansion type
      49              : !> \param expns3 ...
      50              : !> \author Teodoro Laino [tlaino] - 12.2008
      51              : ! **************************************************************************************************
      52            0 :    SUBROUTINE semi_empirical_expns3_create(expns3)
      53              :       TYPE(semi_empirical_expns3_type), POINTER          :: expns3
      54              : 
      55            0 :       CPASSERT(.NOT. ASSOCIATED(expns3))
      56            0 :       ALLOCATE (expns3)
      57            0 :       expns3%core_core = 0.0_dp
      58            0 :       expns3%e1b = 0.0_dp
      59            0 :       expns3%e2a = 0.0_dp
      60            0 :       expns3%w = 0.0_dp
      61            0 :    END SUBROUTINE semi_empirical_expns3_create
      62              : 
      63              : ! **************************************************************************************************
      64              : !> \brief Deallocate the semi-empirical type
      65              : !> \param expns3 ...
      66              : !> \author Teodoro Laino [tlaino] - 12.2008
      67              : ! **************************************************************************************************
      68            0 :    SUBROUTINE semi_empirical_expns3_release(expns3)
      69              :       TYPE(semi_empirical_expns3_type), POINTER          :: expns3
      70              : 
      71            0 :       IF (ASSOCIATED(expns3)) THEN
      72            0 :          DEALLOCATE (expns3)
      73              :       END IF
      74            0 :    END SUBROUTINE semi_empirical_expns3_release
      75              : 
      76            0 : END MODULE semi_empirical_expns3_types