semi_empirical_expns3_types.F

Go to the documentation of this file.

!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \brief Definition of the type to handle the 1/R^3 residual integral part
!> \author Teodoro Laino [tlaino] - 12.2008
! **************************************************************************************************
MODULE semi_empirical_expns3_types
 
   USE kinds,                           ONLY: dp
#include "./base/base_uses.f90"
 
   IMPLICIT NONE
   PRIVATE
 
! **************************************************************************************************
!> \brief 1/R^3 expansion type
!> \author Teodoro Laino [tlaino] - 12.2008
! **************************************************************************************************
   TYPE semi_empirical_expns3_type
      REAL(KIND=dp)                                  :: core_core
      REAL(KIND=dp), DIMENSION(9)                    :: e1b, e2a
      REAL(KIND=dp), DIMENSION(81)                   :: w
   END TYPE semi_empirical_expns3_type
 
! **************************************************************************************************
!> \brief 1/R^3 expansion type: array of pointers
!> \author Teodoro Laino [tlaino] - 12.2008
! **************************************************************************************************
   TYPE semi_empirical_expns3_p_type
      TYPE(semi_empirical_expns3_type), POINTER      :: expns3
   END TYPE semi_empirical_expns3_p_type
 
   ! *** Global parameters ***
   CHARACTER(len=*), PARAMETER, PRIVATE :: modulen = 'semi_empirical_expns3_types'
 
   PUBLIC :: semi_empirical_expns3_p_type, &
             semi_empirical_expns3_create, &
             semi_empirical_expns3_release
 
CONTAINS
 
! **************************************************************************************************
!> \brief Allocate semi-empirical 1/R^3 expansion type
!> \param expns3 ...
!> \author Teodoro Laino [tlaino] - 12.2008
! **************************************************************************************************
   SUBROUTINE semi_empirical_expns3_create(expns3)
      TYPE(semi_empirical_expns3_type), POINTER          :: expns3
 
      cpassert(.NOT. ASSOCIATED(expns3))
      ALLOCATE (expns3)
      expns3%core_core = 0.0_dp
      expns3%e1b = 0.0_dp
      expns3%e2a = 0.0_dp
      expns3%w = 0.0_dp
   END SUBROUTINE semi_empirical_expns3_create
 
! **************************************************************************************************
!> \brief Deallocate the semi-empirical type
!> \param expns3 ...
!> \author Teodoro Laino [tlaino] - 12.2008
! **************************************************************************************************
   SUBROUTINE semi_empirical_expns3_release(expns3)
      TYPE(semi_empirical_expns3_type), POINTER          :: expns3
 
      IF (ASSOCIATED(expns3)) THEN
         DEALLOCATE (expns3)
      END IF
   END SUBROUTINE semi_empirical_expns3_release
 
END MODULE semi_empirical_expns3_types