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 gCP types for DFT calculations
10 : !> \author JGH (20.10.2018)
11 : ! **************************************************************************************************
12 : MODULE qs_gcp_types
13 :
14 : USE kinds, ONLY: default_string_length,&
15 : dp
16 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
17 : release_neighbor_list_sets
18 : #include "./base/base_uses.f90"
19 :
20 : IMPLICIT NONE
21 :
22 : PRIVATE
23 :
24 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_gcp_types'
25 :
26 : ! **************************************************************************************************
27 : TYPE qs_gcp_kind_type
28 : INTEGER :: za = -1
29 : REAL(KIND=dp) :: asto = -1.0_dp
30 : REAL(KIND=dp) :: rcsto = -1.0_dp
31 : INTEGER :: nq = -1
32 : REAL(KIND=dp) :: nbvirt = -1.0_dp
33 : REAL(KIND=dp) :: eamiss = -1.0_dp
34 : REAL(KIND=dp), DIMENSION(6) :: al = -1.0_dp
35 : REAL(KIND=dp), DIMENSION(6) :: cl = -1.0_dp
36 : END TYPE qs_gcp_kind_type
37 : ! **************************************************************************************************
38 : TYPE qs_gcp_type
39 : LOGICAL :: do_gcp = .FALSE.
40 : LOGICAL :: verbose = .FALSE. !extended output
41 : CHARACTER(LEN=default_string_length) :: parameter_file_name = ""
42 : ! parameter input
43 : CHARACTER(LEN=default_string_length), &
44 : DIMENSION(:), POINTER :: kind_type => NULL()
45 : REAL(KIND=dp), DIMENSION(:), POINTER :: ea => NULL()
46 : !global parameters
47 : REAL(KIND=dp) :: alpha = -1.0_dp, beta = -1.0_dp, sigma = -1.0_dp, eta = -1.0_dp
48 : !neighborlist
49 : TYPE(neighbor_list_set_p_type), &
50 : DIMENSION(:), POINTER :: sab_gcp => Null() ! neighborlists for pair interactions
51 : !kind information
52 : TYPE(qs_gcp_kind_type), DIMENSION(:), &
53 : POINTER :: gcp_kind => NULL() ! atomic kind parameters
54 : END TYPE qs_gcp_type
55 : ! **************************************************************************************************
56 :
57 : PUBLIC :: qs_gcp_type
58 : PUBLIC :: qs_gcp_release
59 :
60 : ! **************************************************************************************************
61 : CONTAINS
62 : ! **************************************************************************************************
63 : !> \brief ...
64 : !> \param gcp_env ...
65 : ! **************************************************************************************************
66 5200 : SUBROUTINE qs_gcp_release(gcp_env)
67 :
68 : TYPE(qs_gcp_type), POINTER :: gcp_env
69 :
70 5200 : IF (ASSOCIATED(gcp_env)) THEN
71 :
72 5200 : CALL release_neighbor_list_sets(gcp_env%sab_gcp)
73 5200 : IF (ASSOCIATED(gcp_env%kind_type)) THEN
74 4 : DEALLOCATE (gcp_env%kind_type)
75 : END IF
76 5200 : IF (ASSOCIATED(gcp_env%ea)) THEN
77 4 : DEALLOCATE (gcp_env%ea)
78 : END IF
79 :
80 5200 : IF (ASSOCIATED(gcp_env%gcp_kind)) THEN
81 4 : DEALLOCATE (gcp_env%gcp_kind)
82 : END IF
83 :
84 5200 : DEALLOCATE (gcp_env)
85 :
86 : END IF
87 :
88 5200 : END SUBROUTINE qs_gcp_release
89 :
90 : ! **************************************************************************************************
91 :
92 0 : END MODULE qs_gcp_types
93 :
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