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qs_fb_trial_fns_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
8MODULE qs_fb_trial_fns_types
9
10#include "./base/base_uses.f90"
11 IMPLICIT NONE
12
13 PRIVATE
14
15! public types
16 PUBLIC :: fb_trial_fns_obj
17
18! public methods
19!API
20 PUBLIC :: fb_trial_fns_retain, &
21 fb_trial_fns_release, &
22 fb_trial_fns_nullify, &
23 fb_trial_fns_associate, &
24 fb_trial_fns_has_data, &
25 fb_trial_fns_create, &
26 fb_trial_fns_get, &
27 fb_trial_fns_set
28
29 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_fb_trial_fns_types'
30
31! **************************************************************************************************
32!> \brief data containing information on trial functions used by filter
33!> matrix diagonalisation method
34!> \param nfunctions : nfunctions(ikind) = number of trial functions for
35!> atomic kind ikind
36!> \param functions : functions(itrial,ikind) = the index of the
37!> GTO atomic orbital corresponding to itrial-th trial
38!> function for kind ikind
39!> \param ref_count : reference counter for the object
40!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
41! **************************************************************************************************
42 TYPE fb_trial_fns_data
43 INTEGER :: ref_count
44 INTEGER, DIMENSION(:), POINTER :: nfunctions
45 INTEGER, DIMENSION(:, :), POINTER :: functions
46 END TYPE fb_trial_fns_data
47
48! **************************************************************************************************
49!> \brief the object container which allows for the creation of an array
50!> of pointers to fb_trial_fns objects
51!> \param obj : pointer to the fb_trial_fns object
52!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
53! **************************************************************************************************
54 TYPE fb_trial_fns_obj
55 TYPE(fb_trial_fns_data), POINTER, PRIVATE :: obj
56 END TYPE fb_trial_fns_obj
57
58CONTAINS
59
60! **************************************************************************************************
61!> \brief retains given object
62!> \brief ...
63!> \param trial_fns : the fb_trial_fns object in question
64!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
65! **************************************************************************************************
66 SUBROUTINE fb_trial_fns_retain(trial_fns)
67 ! note INTENT(IN) is okay because the obj pointer contained in the
68 ! obj type will not be changed
69 TYPE(fb_trial_fns_obj), INTENT(IN) :: trial_fns
70
71 cpassert(ASSOCIATED(trial_fns%obj))
72 cpassert(trial_fns%obj%ref_count > 0)
73 trial_fns%obj%ref_count = trial_fns%obj%ref_count + 1
74 END SUBROUTINE fb_trial_fns_retain
75
76! **************************************************************************************************
77!> \brief releases given object
78!> \brief ...
79!> \param trial_fns : the fb_trial_fns object in question
80!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
81! **************************************************************************************************
82 SUBROUTINE fb_trial_fns_release(trial_fns)
83 TYPE(fb_trial_fns_obj), INTENT(INOUT) :: trial_fns
84
85 IF (ASSOCIATED(trial_fns%obj)) THEN
86 cpassert(trial_fns%obj%ref_count > 0)
87 trial_fns%obj%ref_count = trial_fns%obj%ref_count - 1
88 IF (trial_fns%obj%ref_count == 0) THEN
89 trial_fns%obj%ref_count = 1
90 IF (ASSOCIATED(trial_fns%obj%nfunctions)) THEN
91 DEALLOCATE (trial_fns%obj%nfunctions)
92 END IF
93 IF (ASSOCIATED(trial_fns%obj%functions)) THEN
94 DEALLOCATE (trial_fns%obj%functions)
95 END IF
96 trial_fns%obj%ref_count = 0
97 DEALLOCATE (trial_fns%obj)
98 END IF
99 ELSE
100 NULLIFY (trial_fns%obj)
101 END IF
102 END SUBROUTINE fb_trial_fns_release
103
104! **************************************************************************************************
105!> \brief nullifies the content of given object
106!> \param trial_fns : the fb_trial_fns object in question
107!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
108! **************************************************************************************************
109 SUBROUTINE fb_trial_fns_nullify(trial_fns)
110 TYPE(fb_trial_fns_obj), INTENT(INOUT) :: trial_fns
111
112 NULLIFY (trial_fns%obj)
113 END SUBROUTINE fb_trial_fns_nullify
114
115! **************************************************************************************************
116!> \brief associates the content of an object to that of another object
117!> of the same type
118!> \param a : the output object
119!> \param b : the input object
120!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
121! **************************************************************************************************
122 SUBROUTINE fb_trial_fns_associate(a, b)
123 TYPE(fb_trial_fns_obj), INTENT(OUT) :: a
124 TYPE(fb_trial_fns_obj), INTENT(IN) :: b
125
126 a%obj => b%obj
127 END SUBROUTINE fb_trial_fns_associate
128
129! **************************************************************************************************
130!> \brief check if the object has data associated to it
131!> \param trial_fns : the fb_trial_fns object in question
132!> \return : true if trial_fns%obj is associated, false otherwise
133!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
134! **************************************************************************************************
135 FUNCTION fb_trial_fns_has_data(trial_fns) RESULT(res)
136 TYPE(fb_trial_fns_obj), INTENT(IN) :: trial_fns
137 LOGICAL :: res
138
139 res = ASSOCIATED(trial_fns%obj)
140 END FUNCTION fb_trial_fns_has_data
141
142! **************************************************************************************************
143!> \brief creates an fb_trial_fns object and initialises it
144!> \param trial_fns : the fb_trial_fns object in question
145!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
146! **************************************************************************************************
147 SUBROUTINE fb_trial_fns_create(trial_fns)
148 TYPE(fb_trial_fns_obj), INTENT(INOUT) :: trial_fns
149
150 cpassert(.NOT. ASSOCIATED(trial_fns%obj))
151 ALLOCATE (trial_fns%obj)
152 NULLIFY (trial_fns%obj%nfunctions)
153 NULLIFY (trial_fns%obj%functions)
154 trial_fns%obj%ref_count = 1
155 END SUBROUTINE fb_trial_fns_create
156
157! **************************************************************************************************
158!> \brief initialises an fb_trial_fns object
159!> \param trial_fns : the fb_trial_fns object in question
160!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
161! **************************************************************************************************
162 SUBROUTINE fb_trial_fns_init(trial_fns)
163 TYPE(fb_trial_fns_obj), INTENT(INOUT) :: trial_fns
164
165 cpassert(ASSOCIATED(trial_fns%obj))
166 ! if halo_atoms are associated, then deallocate and de-associate
167 IF (ASSOCIATED(trial_fns%obj%nfunctions)) THEN
168 DEALLOCATE (trial_fns%obj%nfunctions)
169 END IF
170 IF (ASSOCIATED(trial_fns%obj%functions)) THEN
171 DEALLOCATE (trial_fns%obj%functions)
172 END IF
173 END SUBROUTINE fb_trial_fns_init
174
175! **************************************************************************************************
176!> \brief get values of the attributes of a fb_trial_fns object
177!> \param trial_fns : the fb_trial_fns object in question
178!> \param nfunctions : outputs pointer to trial_fns%obj%nfunctions
179!> \param functions : outputs pointer to trial_fns%obj%functions
180!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
181! **************************************************************************************************
182 SUBROUTINE fb_trial_fns_get(trial_fns, &
183 nfunctions, &
184 functions)
185 TYPE(fb_trial_fns_obj), INTENT(IN) :: trial_fns
186 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: nfunctions
187 INTEGER, DIMENSION(:, :), OPTIONAL, POINTER :: functions
188
189 cpassert(ASSOCIATED(trial_fns%obj))
190 IF (PRESENT(nfunctions)) nfunctions => trial_fns%obj%nfunctions
191 IF (PRESENT(functions)) functions => trial_fns%obj%functions
192 END SUBROUTINE fb_trial_fns_get
193
194! **************************************************************************************************
195!> \brief sets the attributes of a fb_trial_fns object
196!> \param trial_fns : the fb_trial_fns object in question
197!> \param nfunctions : associates trial_fns%obj%nfunctions to this pointer
198!> \param functions : associates trial_fns%obj%nfunctions to this pointer
199!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
200! **************************************************************************************************
201 SUBROUTINE fb_trial_fns_set(trial_fns, &
202 nfunctions, &
203 functions)
204 TYPE(fb_trial_fns_obj), INTENT(INOUT) :: trial_fns
205 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: nfunctions
206 INTEGER, DIMENSION(:, :), OPTIONAL, POINTER :: functions
207
208 cpassert(ASSOCIATED(trial_fns%obj))
209 IF (PRESENT(nfunctions)) THEN
210 IF (ASSOCIATED(trial_fns%obj%nfunctions)) THEN
211 DEALLOCATE (trial_fns%obj%nfunctions)
212 END IF
213 trial_fns%obj%nfunctions => nfunctions
214 END IF
215 IF (PRESENT(functions)) THEN
216 IF (ASSOCIATED(trial_fns%obj%functions)) THEN
217 DEALLOCATE (trial_fns%obj%functions)
218 END IF
219 trial_fns%obj%functions => functions
220 END IF
221 END SUBROUTINE fb_trial_fns_set
222
223END MODULE qs_fb_trial_fns_types
qs_fb_trial_fns_types
Definition qs_fb_trial_fns_types.F:8
qs_fb_trial_fns_types::fb_trial_fns_set
subroutine, public fb_trial_fns_set(trial_fns, nfunctions, functions)
sets the attributes of a fb_trial_fns object
Definition qs_fb_trial_fns_types.F:204
qs_fb_trial_fns_types::fb_trial_fns_nullify
subroutine, public fb_trial_fns_nullify(trial_fns)
nullifies the content of given object
Definition qs_fb_trial_fns_types.F:110
qs_fb_trial_fns_types::fb_trial_fns_has_data
logical function, public fb_trial_fns_has_data(trial_fns)
check if the object has data associated to it
Definition qs_fb_trial_fns_types.F:136
qs_fb_trial_fns_types::fb_trial_fns_associate
subroutine, public fb_trial_fns_associate(a, b)
associates the content of an object to that of another object of the same type
Definition qs_fb_trial_fns_types.F:123
qs_fb_trial_fns_types::fb_trial_fns_get
subroutine, public fb_trial_fns_get(trial_fns, nfunctions, functions)
get values of the attributes of a fb_trial_fns object
Definition qs_fb_trial_fns_types.F:185
qs_fb_trial_fns_types::fb_trial_fns_retain
subroutine, public fb_trial_fns_retain(trial_fns)
retains given object
Definition qs_fb_trial_fns_types.F:67
qs_fb_trial_fns_types::fb_trial_fns_release
subroutine, public fb_trial_fns_release(trial_fns)
releases given object
Definition qs_fb_trial_fns_types.F:83
qs_fb_trial_fns_types::fb_trial_fns_create
subroutine, public fb_trial_fns_create(trial_fns)
creates an fb_trial_fns object and initialises it
Definition qs_fb_trial_fns_types.F:148
qs_fb_trial_fns_types::fb_trial_fns_obj
the object container which allows for the creation of an array of pointers to fb_trial_fns objects
Definition qs_fb_trial_fns_types.F:54