(git:b279b6b)
qs_rho_types.F
Go to the documentation of this file.
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 superstucture that hold various representations of the density and
10 !> keeps track of which ones are valid
11 !> \par History
12 !> 08.2002 created [fawzi]
13 !> 08.2014 kpoints [JGH]
14 !> 11.2014 make qs_rho_type PRIVATE [Ole Schuett]
15 !> 11.2014 unified k-point and gamma-point code [Ole Schuett]
16 !> \author Fawzi Mohamed
17 ! **************************************************************************************************
18 MODULE qs_rho_types
19  USE dbcsr_api, ONLY: dbcsr_p_type
20  USE kinds, ONLY: dp
21  USE kpoint_transitional, ONLY: get_1d_pointer,&
22  get_2d_pointer,&
23  kpoint_transitional_release,&
24  kpoint_transitional_type,&
25  set_1d_pointer,&
26  set_2d_pointer
27  USE pw_pool_types, ONLY: pw_pool_type
28  USE pw_types, ONLY: pw_c1d_gs_type,&
29  pw_r3d_rs_type
30 #include "./base/base_uses.f90"
31 
32  IMPLICIT NONE
33  PRIVATE
34 
35  LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
36  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_rho_types'
37 
38  PUBLIC :: qs_rho_p_type, qs_rho_type
39  PUBLIC :: qs_rho_release, qs_rho_clear_pwpool, &
40  qs_rho_get, qs_rho_set, qs_rho_clear, qs_rho_create, qs_rho_unset_rho_ao
41 
42 ! **************************************************************************************************
43 !> \brief keeps the density in various representations, keeping track of
44 !> which ones are valid.
45 !> \param most attributes are array with either lda or lsd_alpha,lsd_beta.
46 !> \param rho_ao the filtered rho in the localized atom basis (to have rho(r)
47 !> the filtered matrix is enough, but rho(r,r') is lost).
48 !> \param rho_ao_kp the filtered rho in the localized atom basis (to have rho(r)
49 !> the filtered matrix is enough, but rho(r,r') is lost).
50 !> for kpoints, in real space index form
51 !> \param rho_r grids with rho in the real space
52 !> \param tau_r grids with the kinetic energy density in real space
53 !> \param rho_g grids with rho in the g space
54 !> \param tau_g grids with the kinetic energy density in g space
55 !> \param rho_g_valid , rho_r_valid, tau_r_valid, tau_g_valid: if the
56 !> corresponding component is valid
57 !> \param tot_rho_r the total charge in r space (valid only if rho_r is)
58 !> \par History
59 !> 08.2002 created [fawzi]
60 !> \author Fawzi Mohamed
61 ! **************************************************************************************************
62  TYPE qs_rho_type
63  PRIVATE
64  TYPE(kpoint_transitional_type) :: rho_ao
65  TYPE(kpoint_transitional_type) :: rho_ao_im
66  TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r => null()
67  TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g => null()
68  TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: tau_r => null()
69  TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: tau_g => null()
70  TYPE(pw_r3d_rs_type), DIMENSION(:, :), POINTER :: drho_r => null()
71  TYPE(pw_c1d_gs_type), DIMENSION(:, :), POINTER :: drho_g => null()
72  ! Final rho_iter of last SCCS cycle (r-space)
73  TYPE(pw_r3d_rs_type), POINTER :: rho_r_sccs => null()
74  LOGICAL :: rho_g_valid = .false., &
75  rho_r_valid = .false., &
76  drho_r_valid = .false., &
77  drho_g_valid = .false., &
78  tau_r_valid = .false., &
79  tau_g_valid = .false., &
80  soft_valid = .false., &
81  complex_rho_ao = .false.
82  REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r => null(), &
83  tot_rho_g => null()
84  END TYPE qs_rho_type
85 
86 ! **************************************************************************************************
87  TYPE qs_rho_p_type
88  TYPE(qs_rho_type), POINTER :: rho
89  END TYPE qs_rho_p_type
90 
91 CONTAINS
92 
93 ! **************************************************************************************************
94 !> \brief Allocates a new instance of rho.
95 !> \param rho ...
96 !> \author Ole Schuett
97 ! **************************************************************************************************
98  SUBROUTINE qs_rho_create(rho)
99  TYPE(qs_rho_type), INTENT(OUT) :: rho
100 
101  END SUBROUTINE qs_rho_create
102 
103 ! **************************************************************************************************
104 !> \brief releases a rho_struct by decreasing the reference count by one
105 !> and deallocating if it reaches 0 (to be called when you don't want
106 !> anymore a shared copy)
107 !> \param rho_struct the structure to retain
108 !> \par History
109 !> 08.2002 created [fawzi]
110 !> \author Fawzi Mohamed
111 ! **************************************************************************************************
112  SUBROUTINE qs_rho_release(rho_struct)
113  TYPE(qs_rho_type), INTENT(INOUT) :: rho_struct
114 
115  CALL qs_rho_clear(rho_struct)
116 
117  END SUBROUTINE qs_rho_release
118 
119 ! **************************************************************************************************
120 !> \brief Deallocates all components, without deallocating rho_struct itself.
121 !> \param rho_struct ...
122 !> \author Ole Schuett
123 ! **************************************************************************************************
124  SUBROUTINE qs_rho_clear(rho_struct)
125  TYPE(qs_rho_type), INTENT(INOUT) :: rho_struct
126 
127  INTEGER :: i, j
128 
129  IF (ASSOCIATED(rho_struct%rho_r)) THEN
130  DO i = 1, SIZE(rho_struct%rho_r)
131  CALL rho_struct%rho_r(i)%release()
132  END DO
133  DEALLOCATE (rho_struct%rho_r)
134  END IF
135  IF (ASSOCIATED(rho_struct%drho_r)) THEN
136  DO j = 1, SIZE(rho_struct%drho_r, 2)
137  DO i = 1, SIZE(rho_struct%drho_r, 1)
138  CALL rho_struct%drho_r(i, j)%release()
139  END DO
140  END DO
141  DEALLOCATE (rho_struct%drho_r)
142  END IF
143  IF (ASSOCIATED(rho_struct%drho_g)) THEN
144  DO i = 1, SIZE(rho_struct%drho_g, 2)
145  DO j = 1, SIZE(rho_struct%drho_g, 1)
146  CALL rho_struct%drho_g(i, j)%release()
147  END DO
148  END DO
149  DEALLOCATE (rho_struct%drho_g)
150  END IF
151  IF (ASSOCIATED(rho_struct%tau_r)) THEN
152  DO i = 1, SIZE(rho_struct%tau_r)
153  CALL rho_struct%tau_r(i)%release()
154  END DO
155  DEALLOCATE (rho_struct%tau_r)
156  END IF
157  IF (ASSOCIATED(rho_struct%rho_g)) THEN
158  DO i = 1, SIZE(rho_struct%rho_g)
159  CALL rho_struct%rho_g(i)%release()
160  END DO
161  DEALLOCATE (rho_struct%rho_g)
162  END IF
163  IF (ASSOCIATED(rho_struct%tau_g)) THEN
164  DO i = 1, SIZE(rho_struct%tau_g)
165  CALL rho_struct%tau_g(i)%release()
166  END DO
167  DEALLOCATE (rho_struct%tau_g)
168  END IF
169  IF (ASSOCIATED(rho_struct%rho_r_sccs)) THEN
170  CALL rho_struct%rho_r_sccs%release()
171  DEALLOCATE (rho_struct%rho_r_sccs)
172  END IF
173 
174  CALL kpoint_transitional_release(rho_struct%rho_ao)
175 
176  CALL kpoint_transitional_release(rho_struct%rho_ao_im)
177 
178  IF (ASSOCIATED(rho_struct%tot_rho_r)) &
179  DEALLOCATE (rho_struct%tot_rho_r)
180  IF (ASSOCIATED(rho_struct%tot_rho_g)) &
181  DEALLOCATE (rho_struct%tot_rho_g)
182 
183  END SUBROUTINE qs_rho_clear
184 
185 ! **************************************************************************************************
186 !> \brief Unsets the rho_ao / rho_ao_kp field without calling kpoint_transitional_release().
187 !> \param rho_struct ...
188 !> \author Ole Schuett
189 ! **************************************************************************************************
190  SUBROUTINE qs_rho_unset_rho_ao(rho_struct)
191  TYPE(qs_rho_type), INTENT(INOUT) :: rho_struct
192 
193  rho_struct%rho_ao = kpoint_transitional_type()
194  END SUBROUTINE qs_rho_unset_rho_ao
195 
196 ! **************************************************************************************************
197 !> \brief returns info about the density described by this object.
198 !> If some representation is not available an error is issued
199 !> \param rho_struct ...
200 !> \param rho_ao ...
201 !> \param rho_ao_im ...
202 !> \param rho_ao_kp ...
203 !> \param rho_ao_im_kp ...
204 !> \param rho_r ...
205 !> \param drho_r ...
206 !> \param rho_g ...
207 !> \param drho_g ...
208 !> \param tau_r ...
209 !> \param tau_g ...
210 !> \param rho_r_valid ...
211 !> \param drho_r_valid ...
212 !> \param rho_g_valid ...
213 !> \param drho_g_valid ...
214 !> \param tau_r_valid ...
215 !> \param tau_g_valid ...
216 !> \param tot_rho_r ...
217 !> \param tot_rho_g ...
218 !> \param rho_r_sccs ...
219 !> \param soft_valid ...
220 !> \param complex_rho_ao ...
221 !> \par History
222 !> 08.2002 created [fawzi]
223 !> \author Fawzi Mohamed
224 ! **************************************************************************************************
225  SUBROUTINE qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, &
226  rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, &
227  drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, &
228  rho_r_sccs, soft_valid, complex_rho_ao)
229  TYPE(qs_rho_type), INTENT(IN) :: rho_struct
230  TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
231  POINTER :: rho_ao, rho_ao_im
232  TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
233  POINTER :: rho_ao_kp, rho_ao_im_kp
234  TYPE(pw_r3d_rs_type), DIMENSION(:), OPTIONAL, &
235  POINTER :: rho_r
236  TYPE(pw_r3d_rs_type), DIMENSION(:, :), OPTIONAL, &
237  POINTER :: drho_r
238  TYPE(pw_c1d_gs_type), DIMENSION(:), OPTIONAL, &
239  POINTER :: rho_g
240  TYPE(pw_c1d_gs_type), DIMENSION(:, :), OPTIONAL, &
241  POINTER :: drho_g
242  TYPE(pw_r3d_rs_type), DIMENSION(:), OPTIONAL, &
243  POINTER :: tau_r
244  TYPE(pw_c1d_gs_type), DIMENSION(:), OPTIONAL, &
245  POINTER :: tau_g
246  LOGICAL, INTENT(out), OPTIONAL :: rho_r_valid, drho_r_valid, rho_g_valid, &
247  drho_g_valid, tau_r_valid, tau_g_valid
248  REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: tot_rho_r, tot_rho_g
249  TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho_r_sccs
250  LOGICAL, INTENT(out), OPTIONAL :: soft_valid, complex_rho_ao
251 
252  IF (PRESENT(rho_ao)) rho_ao => get_1d_pointer(rho_struct%rho_ao)
253  IF (PRESENT(rho_ao_kp)) rho_ao_kp => get_2d_pointer(rho_struct%rho_ao)
254 
255  IF (PRESENT(rho_ao_im)) rho_ao_im => get_1d_pointer(rho_struct%rho_ao_im)
256  IF (PRESENT(rho_ao_im_kp)) rho_ao_im_kp => get_2d_pointer(rho_struct%rho_ao_im)
257 
258  IF (PRESENT(rho_r)) rho_r => rho_struct%rho_r
259  IF (PRESENT(drho_r)) drho_r => rho_struct%drho_r
260  IF (PRESENT(rho_g)) rho_g => rho_struct%rho_g
261  IF (PRESENT(drho_g)) drho_g => rho_struct%drho_g
262  IF (PRESENT(tau_r)) tau_r => rho_struct%tau_r
263  IF (PRESENT(tau_g)) tau_g => rho_struct%tau_g
264  IF (PRESENT(rho_r_valid)) rho_r_valid = rho_struct%rho_r_valid
265  IF (PRESENT(rho_g_valid)) rho_g_valid = rho_struct%rho_g_valid
266  IF (PRESENT(drho_r_valid)) drho_r_valid = rho_struct%drho_r_valid
267  IF (PRESENT(drho_g_valid)) drho_g_valid = rho_struct%drho_g_valid
268  IF (PRESENT(tau_r_valid)) tau_r_valid = rho_struct%tau_r_valid
269  IF (PRESENT(tau_g_valid)) tau_g_valid = rho_struct%tau_g_valid
270  IF (PRESENT(soft_valid)) soft_valid = rho_struct%soft_valid
271  IF (PRESENT(tot_rho_r)) tot_rho_r => rho_struct%tot_rho_r
272  IF (PRESENT(tot_rho_g)) tot_rho_g => rho_struct%tot_rho_g
273  IF (PRESENT(rho_r_sccs)) rho_r_sccs => rho_struct%rho_r_sccs
274  IF (PRESENT(complex_rho_ao)) complex_rho_ao = rho_struct%complex_rho_ao
275 
276  END SUBROUTINE qs_rho_get
277 
278 ! **************************************************************************************************
279 !> \brief ...
280 !> \param rho_struct ...
281 !> \param rho_ao ...
282 !> \param rho_ao_im ...
283 !> \param rho_ao_kp ...
284 !> \param rho_ao_im_kp ...
285 !> \param rho_r ...
286 !> \param drho_r ...
287 !> \param rho_g ...
288 !> \param drho_g ...
289 !> \param tau_r ...
290 !> \param tau_g ...
291 !> \param rho_r_valid ...
292 !> \param drho_r_valid ...
293 !> \param rho_g_valid ...
294 !> \param drho_g_valid ...
295 !> \param tau_r_valid ...
296 !> \param tau_g_valid ...
297 !> \param tot_rho_r ...
298 !> \param tot_rho_g ...
299 !> \param rho_r_sccs ...
300 !> \param soft_valid ...
301 !> \param complex_rho_ao ...
302 !> \author Ole Schuett
303 ! **************************************************************************************************
304  SUBROUTINE qs_rho_set(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, &
305  rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, &
306  drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, &
307  rho_r_sccs, soft_valid, complex_rho_ao)
308  TYPE(qs_rho_type), INTENT(INOUT) :: rho_struct
309  TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
310  POINTER :: rho_ao, rho_ao_im
311  TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
312  POINTER :: rho_ao_kp, rho_ao_im_kp
313  TYPE(pw_r3d_rs_type), DIMENSION(:), OPTIONAL, &
314  POINTER :: rho_r
315  TYPE(pw_r3d_rs_type), DIMENSION(:, :), OPTIONAL, &
316  POINTER :: drho_r
317  TYPE(pw_c1d_gs_type), DIMENSION(:), OPTIONAL, &
318  POINTER :: rho_g
319  TYPE(pw_c1d_gs_type), DIMENSION(:, :), OPTIONAL, &
320  POINTER :: drho_g
321  TYPE(pw_r3d_rs_type), DIMENSION(:), OPTIONAL, &
322  POINTER :: tau_r
323  TYPE(pw_c1d_gs_type), DIMENSION(:), OPTIONAL, &
324  POINTER :: tau_g
325  LOGICAL, INTENT(in), OPTIONAL :: rho_r_valid, drho_r_valid, rho_g_valid, &
326  drho_g_valid, tau_r_valid, tau_g_valid
327  REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: tot_rho_r, tot_rho_g
328  TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho_r_sccs
329  LOGICAL, INTENT(in), OPTIONAL :: soft_valid, complex_rho_ao
330 
331  IF (PRESENT(rho_ao)) CALL set_1d_pointer(rho_struct%rho_ao, rho_ao)
332  IF (PRESENT(rho_ao_kp)) CALL set_2d_pointer(rho_struct%rho_ao, rho_ao_kp)
333 
334  IF (PRESENT(rho_ao_im)) CALL set_1d_pointer(rho_struct%rho_ao_im, rho_ao_im)
335  IF (PRESENT(rho_ao_im_kp)) CALL set_2d_pointer(rho_struct%rho_ao_im, rho_ao_im_kp)
336 
337  IF (PRESENT(rho_r)) rho_struct%rho_r => rho_r
338  IF (PRESENT(rho_g)) rho_struct%rho_g => rho_g
339  IF (PRESENT(drho_r)) rho_struct%drho_r => drho_r
340  IF (PRESENT(drho_g)) rho_struct%drho_g => drho_g
341  IF (PRESENT(tau_r)) rho_struct%tau_r => tau_r
342  IF (PRESENT(tau_g)) rho_struct%tau_g => tau_g
343  IF (PRESENT(rho_r_valid)) rho_struct%rho_r_valid = rho_r_valid
344  IF (PRESENT(rho_g_valid)) rho_struct%rho_g_valid = rho_g_valid
345  IF (PRESENT(drho_r_valid)) rho_struct%drho_r_valid = drho_r_valid
346  IF (PRESENT(drho_g_valid)) rho_struct%drho_g_valid = drho_g_valid
347  IF (PRESENT(tau_r_valid)) rho_struct%tau_r_valid = tau_r_valid
348  IF (PRESENT(tau_g_valid)) rho_struct%tau_g_valid = tau_g_valid
349  IF (PRESENT(soft_valid)) rho_struct%soft_valid = soft_valid
350  IF (PRESENT(tot_rho_r)) rho_struct%tot_rho_r => tot_rho_r
351  IF (PRESENT(tot_rho_g)) rho_struct%tot_rho_g => tot_rho_g
352  IF (PRESENT(rho_r_sccs)) rho_struct%rho_r_sccs => rho_r_sccs
353  IF (PRESENT(complex_rho_ao)) rho_struct%complex_rho_ao = complex_rho_ao
354 
355  END SUBROUTINE qs_rho_set
356 ! **************************************************************************************************
357 !> \brief ...
358 !> \param rho_struct ...
359 !> \param auxbas_pw_pool ...
360 ! **************************************************************************************************
361  SUBROUTINE qs_rho_clear_pwpool(rho_struct, auxbas_pw_pool)
362  TYPE(qs_rho_type), INTENT(INOUT) :: rho_struct
363  TYPE(pw_pool_type), INTENT(IN), POINTER :: auxbas_pw_pool
364 
365  INTEGER :: i
366 
367  IF (ASSOCIATED(rho_struct%rho_r)) THEN
368  DO i = 1, SIZE(rho_struct%rho_r)
369  CALL auxbas_pw_pool%give_back_pw(rho_struct%rho_r(i))
370  END DO
371  DEALLOCATE (rho_struct%rho_r)
372  NULLIFY (rho_struct%rho_r)
373  END IF
374  IF (ASSOCIATED(rho_struct%rho_g)) THEN
375  DO i = 1, SIZE(rho_struct%rho_g)
376  CALL auxbas_pw_pool%give_back_pw(rho_struct%rho_g(i))
377  END DO
378  DEALLOCATE (rho_struct%rho_g)
379  NULLIFY (rho_struct%rho_g)
380  END IF
381 
382  END SUBROUTINE qs_rho_clear_pwpool
383 
384 END MODULE qs_rho_types
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
kpoint_transitional
Datatype to translate between k-points (2d) and gamma-point (1d) code.
Definition: kpoint_transitional.F:19
kpoint_transitional::get_1d_pointer
type(dbcsr_p_type) function, dimension(:), pointer, public get_1d_pointer(this)
Smart getter, raises an error when called during a k-point calculation.
Definition: kpoint_transitional.F:46
kpoint_transitional::get_2d_pointer
type(dbcsr_p_type) function, dimension(:, :), pointer, public get_2d_pointer(this)
Simple getter, needed because of PRIVATE.
Definition: kpoint_transitional.F:64
kpoint_transitional::kpoint_transitional_release
subroutine, public kpoint_transitional_release(this)
Release the matrix set, using the right pointer.
Definition: kpoint_transitional.F:119
kpoint_transitional::set_1d_pointer
subroutine, public set_1d_pointer(this, ptr_1d)
Assigns a 1D pointer.
Definition: kpoint_transitional.F:77
kpoint_transitional::set_2d_pointer
subroutine, public set_2d_pointer(this, ptr_2d)
Assigns a 2D pointer.
Definition: kpoint_transitional.F:100
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition: pw_pool_types.F:24
pw_types
Definition: pw_types.F:24
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition: qs_rho_types.F:18
qs_rho_types::qs_rho_set
subroutine, public qs_rho_set(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
...
Definition: qs_rho_types.F:308
qs_rho_types::qs_rho_clear_pwpool
subroutine, public qs_rho_clear_pwpool(rho_struct, auxbas_pw_pool)
...
Definition: qs_rho_types.F:362
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition: qs_rho_types.F:229
qs_rho_types::qs_rho_unset_rho_ao
subroutine, public qs_rho_unset_rho_ao(rho_struct)
Unsets the rho_ao / rho_ao_kp field without calling kpoint_transitional_release().
Definition: qs_rho_types.F:191
qs_rho_types::qs_rho_create
subroutine, public qs_rho_create(rho)
Allocates a new instance of rho.
Definition: qs_rho_types.F:99
qs_rho_types::qs_rho_clear
subroutine, public qs_rho_clear(rho_struct)
Deallocates all components, without deallocating rho_struct itself.
Definition: qs_rho_types.F:125
qs_rho_types::qs_rho_release
subroutine, public qs_rho_release(rho_struct)
releases a rho_struct by decreasing the reference count by one and deallocating if it reaches 0 (to b...
Definition: qs_rho_types.F:113