(git:58e3e09)
qmmm_gaussian_types.F
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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 Sets the typo for the gaussian treatment of the qm/mm interaction
10 !> \par History
11 !> 06.2004 created
12 !> \author Teodoro Laino
13 ! **************************************************************************************************
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
29  REAL(KIND=dp) :: elp_radius, elp_radius_corr
30  INTEGER, DIMENSION(:), POINTER :: grid_level
31  REAL(KIND=dp), DIMENSION(:), POINTER :: ak, gk
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
44  END TYPE qmmm_gaussian_p_type
45 
46  PUBLIC :: qmmm_gaussian_type, &
47  qmmm_gaussian_p_type
48 
49 END MODULE qmmm_gaussian_types
50 
Defines the basic variable types.
Definition: kinds.F:23
integer, parameter, public dp
Definition: kinds.F:34
Sets the typo for the gaussian treatment of the qm/mm interaction.