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 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