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qs_rho_types.F
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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 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! **************************************************************************************************
18MODULE qs_rho_types
19 USE cp_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 = kpoint_transitional_type()
65 TYPE(kpoint_transitional_type) :: rho_ao_im = kpoint_transitional_type()
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 !
75 LOGICAL :: rho_g_valid = .false., &
76 rho_r_valid = .false., &
77 drho_r_valid = .false., &
78 drho_g_valid = .false., &
79 tau_r_valid = .false., &
80 tau_g_valid = .false., &
81 soft_valid = .false., &
82 complex_rho_ao = .false.
83 !
84 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_r => null(), &
85 tot_rho_g => null()
86 END TYPE qs_rho_type
87
88! **************************************************************************************************
89 TYPE qs_rho_p_type
90 TYPE(qs_rho_type), POINTER :: rho => null()
91 END TYPE qs_rho_p_type
92
93CONTAINS
94
95! **************************************************************************************************
96!> \brief Allocates a new instance of rho.
97!> \param rho ...
98!> \author Ole Schuett
99! **************************************************************************************************
100 SUBROUTINE qs_rho_create(rho)
101 TYPE(qs_rho_type), INTENT(OUT) :: rho
102
103 END SUBROUTINE qs_rho_create
104
105! **************************************************************************************************
106!> \brief releases a rho_struct by decreasing the reference count by one
107!> and deallocating if it reaches 0 (to be called when you don't want
108!> anymore a shared copy)
109!> \param rho_struct the structure to retain
110!> \par History
111!> 08.2002 created [fawzi]
112!> \author Fawzi Mohamed
113! **************************************************************************************************
114 SUBROUTINE qs_rho_release(rho_struct)
115 TYPE(qs_rho_type), INTENT(INOUT) :: rho_struct
116
117 CALL qs_rho_clear(rho_struct)
118
119 END SUBROUTINE qs_rho_release
120
121! **************************************************************************************************
122!> \brief Deallocates all components, without deallocating rho_struct itself.
123!> \param rho_struct ...
124!> \author Ole Schuett
125! **************************************************************************************************
126 SUBROUTINE qs_rho_clear(rho_struct)
127 TYPE(qs_rho_type), INTENT(INOUT) :: rho_struct
128
129 INTEGER :: i, j
130
131 IF (ASSOCIATED(rho_struct%rho_r)) THEN
132 DO i = 1, SIZE(rho_struct%rho_r)
133 CALL rho_struct%rho_r(i)%release()
134 END DO
135 DEALLOCATE (rho_struct%rho_r)
136 END IF
137 IF (ASSOCIATED(rho_struct%drho_r)) THEN
138 DO j = 1, SIZE(rho_struct%drho_r, 2)
139 DO i = 1, SIZE(rho_struct%drho_r, 1)
140 CALL rho_struct%drho_r(i, j)%release()
141 END DO
142 END DO
143 DEALLOCATE (rho_struct%drho_r)
144 END IF
145 IF (ASSOCIATED(rho_struct%drho_g)) THEN
146 DO i = 1, SIZE(rho_struct%drho_g, 2)
147 DO j = 1, SIZE(rho_struct%drho_g, 1)
148 CALL rho_struct%drho_g(i, j)%release()
149 END DO
150 END DO
151 DEALLOCATE (rho_struct%drho_g)
152 END IF
153 IF (ASSOCIATED(rho_struct%tau_r)) THEN
154 DO i = 1, SIZE(rho_struct%tau_r)
155 CALL rho_struct%tau_r(i)%release()
156 END DO
157 DEALLOCATE (rho_struct%tau_r)
158 END IF
159 IF (ASSOCIATED(rho_struct%rho_g)) THEN
160 DO i = 1, SIZE(rho_struct%rho_g)
161 CALL rho_struct%rho_g(i)%release()
162 END DO
163 DEALLOCATE (rho_struct%rho_g)
164 END IF
165 IF (ASSOCIATED(rho_struct%tau_g)) THEN
166 DO i = 1, SIZE(rho_struct%tau_g)
167 CALL rho_struct%tau_g(i)%release()
168 END DO
169 DEALLOCATE (rho_struct%tau_g)
170 END IF
171 IF (ASSOCIATED(rho_struct%rho_r_sccs)) THEN
172 CALL rho_struct%rho_r_sccs%release()
173 DEALLOCATE (rho_struct%rho_r_sccs)
174 END IF
175
176 CALL kpoint_transitional_release(rho_struct%rho_ao)
177
178 CALL kpoint_transitional_release(rho_struct%rho_ao_im)
179
180 IF (ASSOCIATED(rho_struct%tot_rho_r)) DEALLOCATE (rho_struct%tot_rho_r)
181 IF (ASSOCIATED(rho_struct%tot_rho_g)) 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
384END MODULE qs_rho_types
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
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:101
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:127
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:115
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
kpoint_transitional::kpoint_transitional_type
Definition kpoint_transitional.F:30
pw_pool_types::pw_pool_type
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:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_rho_types::qs_rho_p_type
Definition qs_rho_types.F:89
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62