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 Sets the typo for the gaussian treatment of the qm/mm interaction
      10              : !> \par History
      11              : !>      06.2004 created
      12              : !> \author Teodoro Laino
      13              : ! **************************************************************************************************
      14              : MODULE qmmm_gaussian_types
      15              : 
      16              :    USE kinds,                           ONLY: dp
      17              : #include "./base/base_uses.f90"
      18              : 
      19              :    IMPLICIT NONE
      20              :    PRIVATE
      21              : 
      22              : ! **************************************************************************************************
      23              : !> \par History
      24              : !>      06.2004 created [tlaino]
      25              : !> \author Laino Teodoro
      26              : ! **************************************************************************************************
      27              :    TYPE qmmm_gaussian_type
      28              :       INTEGER                               :: number_of_gaussians = -1
      29              :       REAL(KIND=dp)                         :: Elp_Radius = -1.0_dp, Elp_Radius_Corr = -1.0_dp
      30              :       INTEGER, DIMENSION(:), POINTER        :: grid_level => NULL()
      31              :       REAL(KIND=dp), DIMENSION(:), POINTER  :: Ak => NULL(), Gk => NULL()
      32              :    END TYPE qmmm_gaussian_type
      33              : 
      34              : ! **************************************************************************************************
      35              : !> \brief represent a pointer to a qmmm_gaussian_type, to be able to create arrays
      36              : !>      of pointers
      37              : !> \param qmmm_gaussian_type the pointer to the qmmm_gaussian_type
      38              : !> \par History
      39              : !>      06.2004 created [tlaino]
      40              : !> \author Teodoro Laino
      41              : ! **************************************************************************************************
      42              :    TYPE qmmm_gaussian_p_type
      43              :       TYPE(qmmm_gaussian_type), POINTER :: pgf => NULL()
      44              :    END TYPE qmmm_gaussian_p_type
      45              : 
      46              :    PUBLIC  :: qmmm_gaussian_type, &
      47              :               qmmm_gaussian_p_type
      48              : 
      49            0 : END MODULE qmmm_gaussian_types
      50              :