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qs_fb_env_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_env_types
9
10 USE kinds, ONLY: dp
11 USE qs_fb_atomic_halo_types, ONLY: fb_atomic_halo_list_associate,&
12 fb_atomic_halo_list_nullify,&
13 fb_atomic_halo_list_obj,&
14 fb_atomic_halo_list_release
15 USE qs_fb_trial_fns_types, ONLY: fb_trial_fns_associate,&
16 fb_trial_fns_has_data,&
17 fb_trial_fns_nullify,&
18 fb_trial_fns_obj,&
19 fb_trial_fns_release,&
20 fb_trial_fns_retain
21#include "./base/base_uses.f90"
22
23 IMPLICIT NONE
24
25 PRIVATE
26
27! public types
28 PUBLIC :: fb_env_obj
29
30! public methods
31 PUBLIC :: fb_env_release, &
32 fb_env_nullify, &
33 fb_env_has_data, &
34 fb_env_create, &
35 fb_env_get, &
36 fb_env_set
37
38 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_fb_env_types'
39
40! **********************************************************************
41!> \brief wrapper to the simulation parameters used for filtered basis
42!> method
43!> \param rcut : cutoff for included filtered basis set centred at
44!> each atom. These defines the ranges of the atomic
45!> halos. rcut(ikind) gives the range for atom of
46!> global kind ikind
47!> \param atomic_halos : stores information on the neighbors of each
48!> atom ii, which are defined by rcut
49!> \param filter_temperature : parameter controlling the smoothness of
50!> the filter function during the construction
51!> of the filter matrix
52!> \param auto_cutoff_scale : scale multiplied to max atomic orbital
53!> radii used for automatic construction of
54!> rcut
55!> \param eps_default : anything less than it is regarded as zero
56!> \param collective_com : whether the MPI communications are
57!> to be done collectively together
58!> at the start and end of each
59!> filter matrix calculation. This makes
60!> communication more efficient in the
61!> expense of larger memory usage
62!> \param local_atoms : atoms corresponding to the
63!> atomic halos responsible by this processor
64!> \param ref_count : reference counter of this object
65!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
66! **********************************************************************
67 TYPE fb_env_data
68 INTEGER :: ref_count
69 REAL(KIND=dp), DIMENSION(:), POINTER :: rcut
70 TYPE(fb_atomic_halo_list_obj) :: atomic_halos
71 TYPE(fb_trial_fns_obj) :: trial_fns
72 REAL(KIND=dp) :: filter_temperature
73 REAL(KIND=dp) :: auto_cutoff_scale
74 REAL(KIND=dp) :: eps_default
75 LOGICAL :: collective_com
76 INTEGER, DIMENSION(:), POINTER :: local_atoms
77 INTEGER :: nlocal_atoms
78 END TYPE fb_env_data
79
80! **************************************************************************************************
81!> \brief the object container which allows for the creation of an array of
82!> pointers to fb_env
83!> \param obj : pointer to a filtered basis environment
84!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
85! **************************************************************************************************
86 TYPE fb_env_obj
87 TYPE(fb_env_data), POINTER, PRIVATE :: obj
88 END TYPE fb_env_obj
89
90CONTAINS
91
92! **********************************************************************
93!> \brief retains the given fb_env
94!> \param fb_env : the fb_env to retain
95!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
96! **************************************************************************************************
97 SUBROUTINE fb_env_retain(fb_env)
98 TYPE(fb_env_obj), INTENT(IN) :: fb_env
99
100 cpassert(ASSOCIATED(fb_env%obj))
101 cpassert(fb_env%obj%ref_count > 0)
102 fb_env%obj%ref_count = fb_env%obj%ref_count + 1
103 END SUBROUTINE fb_env_retain
104
105! **********************************************************************
106!> \brief releases a given fb_env
107!> \brief ...
108!> \param fb_env : the fb_env to release
109!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
110! **************************************************************************************************
111 SUBROUTINE fb_env_release(fb_env)
112 TYPE(fb_env_obj), INTENT(INOUT) :: fb_env
113
114 IF (ASSOCIATED(fb_env%obj)) THEN
115 cpassert(fb_env%obj%ref_count > 0)
116 fb_env%obj%ref_count = fb_env%obj%ref_count - 1
117 IF (fb_env%obj%ref_count == 0) THEN
118 fb_env%obj%ref_count = 1
119 IF (ASSOCIATED(fb_env%obj%rcut)) THEN
120 DEALLOCATE (fb_env%obj%rcut)
121 END IF
122 IF (ASSOCIATED(fb_env%obj%local_atoms)) THEN
123 DEALLOCATE (fb_env%obj%local_atoms)
124 END IF
125 CALL fb_atomic_halo_list_release(fb_env%obj%atomic_halos)
126 CALL fb_trial_fns_release(fb_env%obj%trial_fns)
127 fb_env%obj%ref_count = 0
128 DEALLOCATE (fb_env%obj)
129 END IF
130 ELSE
131 NULLIFY (fb_env%obj)
132 END IF
133 END SUBROUTINE fb_env_release
134
135! **********************************************************************
136!> \brief nullifies a fb_env object, note that this does not
137!> release the original object. This procedure is used mainly
138!> to nullify the pointer inside the object which is used to
139!> point to the actual data content of the object.
140!> \param fb_env : its content must be a NULL fb_env pointer on input,
141!> and the output returns an empty fb_env object
142!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
143! **************************************************************************************************
144 SUBROUTINE fb_env_nullify(fb_env)
145 TYPE(fb_env_obj), INTENT(INOUT) :: fb_env
146
147 NULLIFY (fb_env%obj)
148 END SUBROUTINE fb_env_nullify
149
150! **********************************************************************
151!> \brief Associates one fb_env object to another
152!> \param a the fb_env object to be associated
153!> \param b the fb_env object that a is to be associated to
154!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
155! **************************************************************************************************
156 SUBROUTINE fb_env_associate(a, b)
157 TYPE(fb_env_obj), INTENT(OUT) :: a
158 TYPE(fb_env_obj), INTENT(IN) :: b
159
160 a%obj => b%obj
161 END SUBROUTINE fb_env_associate
162
163! **********************************************************************
164!> \brief Checks if a fb_env object is associated with an actual
165!> data content or not
166!> \param fb_env the fb_env object
167!> \return ...
168!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
169! **************************************************************************************************
170 FUNCTION fb_env_has_data(fb_env) RESULT(res)
171 TYPE(fb_env_obj), INTENT(IN) :: fb_env
172 LOGICAL :: res
173
174 res = ASSOCIATED(fb_env%obj)
175 END FUNCTION fb_env_has_data
176
177! **********************************************************************
178!> \brief creates an empty fb_env object
179!> \param fb_env : its content must be a NULL fb_env pointer on input,
180!> and the output returns an empty fb_env object
181!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
182! **************************************************************************************************
183 SUBROUTINE fb_env_create(fb_env)
184 TYPE(fb_env_obj), INTENT(INOUT) :: fb_env
185
186 cpassert(.NOT. ASSOCIATED(fb_env%obj))
187 ALLOCATE (fb_env%obj)
188 NULLIFY (fb_env%obj%rcut)
189 CALL fb_atomic_halo_list_nullify(fb_env%obj%atomic_halos)
190 CALL fb_trial_fns_nullify(fb_env%obj%trial_fns)
191 fb_env%obj%filter_temperature = 0.0_dp
192 fb_env%obj%auto_cutoff_scale = 1.0_dp
193 fb_env%obj%eps_default = 0.0_dp
194 fb_env%obj%collective_com = .true.
195 NULLIFY (fb_env%obj%local_atoms)
196 fb_env%obj%nlocal_atoms = 0
197 fb_env%obj%ref_count = 1
198 END SUBROUTINE fb_env_create
199
200! **********************************************************************
201!> \brief initialises a fb_env object to become empty
202!> \brief ...
203!> \param fb_env : the fb_env object, which must not be NULL or
204!> UNDEFINED upon entry
205!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
206! **************************************************************************************************
207 SUBROUTINE fb_env_init(fb_env)
208 TYPE(fb_env_obj), INTENT(INOUT) :: fb_env
209
210 cpassert(ASSOCIATED(fb_env%obj))
211 IF (ASSOCIATED(fb_env%obj%rcut)) THEN
212 DEALLOCATE (fb_env%obj%rcut)
213 END IF
214 CALL fb_atomic_halo_list_release(fb_env%obj%atomic_halos)
215 CALL fb_trial_fns_release(fb_env%obj%trial_fns)
216 fb_env%obj%filter_temperature = 0.0_dp
217 fb_env%obj%auto_cutoff_scale = 1.0_dp
218 fb_env%obj%eps_default = 0.0_dp
219 fb_env%obj%collective_com = .true.
220 IF (ASSOCIATED(fb_env%obj%local_atoms)) THEN
221 DEALLOCATE (fb_env%obj%local_atoms)
222 END IF
223 fb_env%obj%nlocal_atoms = 0
224 END SUBROUTINE fb_env_init
225
226! **********************************************************************
227!> \brief method to get attributes from a given fb_env object
228!> \brief ...
229!> \param fb_env : the fb_env object in question
230!> \param rcut : outputs pointer to rcut attribute of fb_env (optional)
231!> \param filter_temperature : outputs filter_temperature attribute
232!> of fb_env (optional)
233!> \param auto_cutoff_scale : outputs auto_cutoff_scale attribute
234!> of fb_env (optional)
235!> \param eps_default : outputs eps_default attribute
236!> of fb_env (optional)
237!> \param atomic_halos : outputs pointer to atomic_halos
238!> attribute of fb_env (optional)
239!> \param trial_fns : outputs pointer to trial_fns
240!> attribute of fb_env (optional)
241!> \param collective_com : outputs pointer to trial_fns
242!> \param local_atoms : outputs pointer to local_atoms
243!> \param nlocal_atoms : outputs pointer to nlocal_atoms
244!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
245! **************************************************************************************************
246 SUBROUTINE fb_env_get(fb_env, &
247 rcut, &
248 filter_temperature, &
249 auto_cutoff_scale, &
250 eps_default, &
251 atomic_halos, &
252 trial_fns, &
253 collective_com, &
254 local_atoms, &
255 nlocal_atoms)
256 TYPE(fb_env_obj), INTENT(IN) :: fb_env
257 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: rcut
258 REAL(kind=dp), INTENT(OUT), OPTIONAL :: filter_temperature, auto_cutoff_scale, &
259 eps_default
260 TYPE(fb_atomic_halo_list_obj), INTENT(OUT), &
261 OPTIONAL :: atomic_halos
262 TYPE(fb_trial_fns_obj), INTENT(OUT), OPTIONAL :: trial_fns
263 LOGICAL, INTENT(OUT), OPTIONAL :: collective_com
264 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: local_atoms
265 INTEGER, INTENT(OUT), OPTIONAL :: nlocal_atoms
266
267 cpassert(ASSOCIATED(fb_env%obj))
268 cpassert(fb_env%obj%ref_count > 0)
269 IF (PRESENT(rcut)) &
270 rcut => fb_env%obj%rcut
271 IF (PRESENT(filter_temperature)) &
272 filter_temperature = fb_env%obj%filter_temperature
273 IF (PRESENT(auto_cutoff_scale)) &
274 auto_cutoff_scale = fb_env%obj%auto_cutoff_scale
275 IF (PRESENT(eps_default)) &
276 eps_default = fb_env%obj%eps_default
277 IF (PRESENT(atomic_halos)) &
278 CALL fb_atomic_halo_list_associate(atomic_halos, fb_env%obj%atomic_halos)
279 IF (PRESENT(trial_fns)) &
280 CALL fb_trial_fns_associate(trial_fns, fb_env%obj%trial_fns)
281 IF (PRESENT(collective_com)) &
282 collective_com = fb_env%obj%collective_com
283 IF (PRESENT(local_atoms)) &
284 local_atoms => fb_env%obj%local_atoms
285 IF (PRESENT(nlocal_atoms)) &
286 nlocal_atoms = fb_env%obj%nlocal_atoms
287 END SUBROUTINE fb_env_get
288
289! **********************************************************************
290!> \brief method to set attributes from a given fb_env object
291!> \brief ...
292!> \param fb_env : the fb_env object in question
293!> \param rcut : sets rcut attribute of fb_env (optional)
294!> \param filter_temperature : sets filter_temperature attribute of fb_env (optional)
295!> \param auto_cutoff_scale : sets auto_cutoff_scale attribute of fb_env (optional)
296!> \param eps_default : sets eps_default attribute of fb_env (optional)
297!> \param atomic_halos : sets atomic_halos attribute of fb_env (optional)
298!> \param trial_fns : sets trial_fns attribute of fb_env (optional)
299!> \param collective_com : sets collective_com attribute of fb_env (optional)
300!> \param local_atoms : sets local_atoms attribute of fb_env (optional)
301!> \param nlocal_atoms : sets nlocal_atoms attribute of fb_env (optional)
302!> \author Lianheng Tong (LT) lianheng.tong@kcl.ac.uk
303! **************************************************************************************************
304 SUBROUTINE fb_env_set(fb_env, &
305 rcut, &
306 filter_temperature, &
307 auto_cutoff_scale, &
308 eps_default, &
309 atomic_halos, &
310 trial_fns, &
311 collective_com, &
312 local_atoms, &
313 nlocal_atoms)
314 TYPE(fb_env_obj), INTENT(INOUT) :: fb_env
315 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: rcut
316 REAL(kind=dp), INTENT(IN), OPTIONAL :: filter_temperature, auto_cutoff_scale, &
317 eps_default
318 TYPE(fb_atomic_halo_list_obj), INTENT(IN), &
319 OPTIONAL :: atomic_halos
320 TYPE(fb_trial_fns_obj), INTENT(IN), OPTIONAL :: trial_fns
321 LOGICAL, INTENT(IN), OPTIONAL :: collective_com
322 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: local_atoms
323 INTEGER, INTENT(IN), OPTIONAL :: nlocal_atoms
324
325 cpassert(ASSOCIATED(fb_env%obj))
326 IF (PRESENT(rcut)) THEN
327 IF (ASSOCIATED(fb_env%obj%rcut)) THEN
328 DEALLOCATE (fb_env%obj%rcut)
329 END IF
330 fb_env%obj%rcut => rcut
331 END IF
332 IF (PRESENT(filter_temperature)) &
333 fb_env%obj%filter_temperature = filter_temperature
334 IF (PRESENT(auto_cutoff_scale)) &
335 fb_env%obj%auto_cutoff_scale = auto_cutoff_scale
336 IF (PRESENT(eps_default)) &
337 fb_env%obj%eps_default = eps_default
338 IF (PRESENT(atomic_halos)) THEN
339 CALL fb_atomic_halo_list_release(fb_env%obj%atomic_halos)
340 CALL fb_atomic_halo_list_associate(fb_env%obj%atomic_halos, atomic_halos)
341 END IF
342 IF (PRESENT(trial_fns)) THEN
343 IF (fb_trial_fns_has_data(trial_fns)) &
344 CALL fb_trial_fns_retain(trial_fns)
345 CALL fb_trial_fns_release(fb_env%obj%trial_fns)
346 CALL fb_trial_fns_associate(fb_env%obj%trial_fns, trial_fns)
347 END IF
348 IF (PRESENT(collective_com)) &
349 fb_env%obj%collective_com = collective_com
350 IF (PRESENT(local_atoms)) THEN
351 IF (ASSOCIATED(fb_env%obj%local_atoms)) THEN
352 DEALLOCATE (fb_env%obj%local_atoms)
353 END IF
354 fb_env%obj%local_atoms => local_atoms
355 END IF
356 IF (PRESENT(nlocal_atoms)) &
357 fb_env%obj%nlocal_atoms = nlocal_atoms
358 END SUBROUTINE fb_env_set
359
360END MODULE qs_fb_env_types
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
qs_fb_atomic_halo_types
Definition qs_fb_atomic_halo_types.F:8
qs_fb_atomic_halo_types::fb_atomic_halo_list_release
subroutine, public fb_atomic_halo_list_release(atomic_halos)
Releases an fb_atomic_halo_list object.
Definition qs_fb_atomic_halo_types.F:523
qs_fb_atomic_halo_types::fb_atomic_halo_list_associate
subroutine, public fb_atomic_halo_list_associate(a, b)
Associates one fb_atomic_halo_list object to another.
Definition qs_fb_atomic_halo_types.F:575
qs_fb_atomic_halo_types::fb_atomic_halo_list_nullify
subroutine, public fb_atomic_halo_list_nullify(atomic_halos)
Nullifies a fb_atomic_halo_list object, note that it does not release the original object....
Definition qs_fb_atomic_halo_types.F:549
qs_fb_env_types
Definition qs_fb_env_types.F:8
qs_fb_env_types::fb_env_has_data
logical function, public fb_env_has_data(fb_env)
Checks if a fb_env object is associated with an actual data content or not.
Definition qs_fb_env_types.F:171
qs_fb_env_types::fb_env_release
subroutine, public fb_env_release(fb_env)
releases a given fb_env
Definition qs_fb_env_types.F:112
qs_fb_env_types::fb_env_retain
subroutine fb_env_retain(fb_env)
retains the given fb_env
Definition qs_fb_env_types.F:98
qs_fb_env_types::fb_env_get
subroutine, public fb_env_get(fb_env, rcut, filter_temperature, auto_cutoff_scale, eps_default, atomic_halos, trial_fns, collective_com, local_atoms, nlocal_atoms)
method to get attributes from a given fb_env object
Definition qs_fb_env_types.F:256
qs_fb_env_types::fb_env_nullify
subroutine, public fb_env_nullify(fb_env)
nullifies a fb_env object, note that this does not release the original object. This procedure is use...
Definition qs_fb_env_types.F:145
qs_fb_env_types::fb_env_set
subroutine, public fb_env_set(fb_env, rcut, filter_temperature, auto_cutoff_scale, eps_default, atomic_halos, trial_fns, collective_com, local_atoms, nlocal_atoms)
method to set attributes from a given fb_env object
Definition qs_fb_env_types.F:314
qs_fb_env_types::fb_env_create
subroutine, public fb_env_create(fb_env)
creates an empty fb_env object
Definition qs_fb_env_types.F:184
qs_fb_trial_fns_types
Definition qs_fb_trial_fns_types.F:8
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_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_atomic_halo_types::fb_atomic_halo_list_obj
defines a fb_atomic_halo_list object
Definition qs_fb_atomic_halo_types.F:116
qs_fb_env_types::fb_env_obj
the object container which allows for the creation of an array of pointers to fb_env
Definition qs_fb_env_types.F:86
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