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qs_rho_methods.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief methods of the rho structure (defined in qs_rho_types)
10!> \par History
11!> 08.2002 created [fawzi]
12!> 08.2014 kpoints [JGH]
13!> \author Fawzi Mohamed
14! **************************************************************************************************
15MODULE qs_rho_methods
16 USE admm_types, ONLY: get_admm_env
17 USE atomic_kind_types, ONLY: atomic_kind_type
18 USE cp_control_types, ONLY: dft_control_type
19 USE cp_dbcsr_api, ONLY: &
20 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_p_type, dbcsr_scale, dbcsr_set, dbcsr_type, &
21 dbcsr_type_antisymmetric, dbcsr_type_symmetric
22 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
23 USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
24 dbcsr_deallocate_matrix_set
25 USE cp_log_handling, ONLY: cp_to_string
26 USE kinds, ONLY: default_string_length,&
27 dp
28 USE kpoint_types, ONLY: get_kpoint_info,&
29 kpoint_type
30 USE lri_environment_methods, ONLY: calculate_lri_densities
31 USE lri_environment_types, ONLY: lri_density_type,&
32 lri_environment_type
33 USE message_passing, ONLY: mp_para_env_type
34 USE pw_env_types, ONLY: pw_env_get,&
35 pw_env_type
36 USE pw_methods, ONLY: pw_axpy,&
37 pw_copy,&
38 pw_scale,&
39 pw_zero
40 USE pw_pool_types, ONLY: pw_pool_type
41 USE pw_types, ONLY: pw_c1d_gs_type,&
42 pw_r3d_rs_type
43 USE qs_collocate_density, ONLY: calculate_drho_elec,&
44 calculate_rho_elec
45 USE qs_environment_types, ONLY: get_qs_env,&
46 qs_environment_type,&
47 set_qs_env
48 USE qs_harris_types, ONLY: harris_type
49 USE qs_harris_utils, ONLY: calculate_harris_density
50 USE qs_kind_types, ONLY: qs_kind_type
51 USE qs_ks_types, ONLY: get_ks_env,&
52 qs_ks_env_type
53 USE qs_local_rho_types, ONLY: local_rho_type
54 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
55 USE qs_oce_types, ONLY: oce_matrix_type
56 USE qs_rho_atom_methods, ONLY: calculate_rho_atom_coeff
57 USE qs_rho_atom_types, ONLY: rho_atom_type
58 USE qs_rho_types, ONLY: qs_rho_clear,&
59 qs_rho_get,&
60 qs_rho_set,&
61 qs_rho_type
62 USE ri_environment_methods, ONLY: calculate_ri_densities
63 USE task_list_types, ONLY: task_list_type
64#include "./base/base_uses.f90"
65
66 IMPLICIT NONE
67 PRIVATE
68
69 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
70 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_rho_methods'
71
72 PUBLIC :: qs_rho_update_rho, qs_rho_update_tddfpt, &
73 qs_rho_rebuild, qs_rho_copy, qs_rho_scale_and_add, &
74 qs_rho_scale_and_add_b
75 PUBLIC :: duplicate_rho_type, allocate_rho_ao_imag_from_real
76
77CONTAINS
78
79! **************************************************************************************************
80!> \brief rebuilds rho (if necessary allocating and initializing it)
81!> \param rho the rho type to rebuild (defaults to qs_env%rho)
82!> \param qs_env the environment to which rho belongs
83!> \param rebuild_ao if it is necessary to rebuild rho_ao. Defaults to true.
84!> \param rebuild_grids if it in necessary to rebuild rho_r and rho_g.
85!> Defaults to false.
86!> \param admm (use aux_fit basis)
87!> \param pw_env_external external plane wave environment
88!> \par History
89!> 11.2002 created replacing qs_rho_create and qs_env_rebuild_rho[fawzi]
90!> \author Fawzi Mohamed
91!> \note
92!> needs updated pw pools, s, s_mstruct and h in qs_env.
93!> The use of p to keep the structure of h (needed for the forces)
94!> is ugly and should be removed.
95!> Change so that it does not allocate a subcomponent if it is not
96!> associated and not requested?
97! **************************************************************************************************
98 SUBROUTINE qs_rho_rebuild(rho, qs_env, rebuild_ao, rebuild_grids, admm, pw_env_external)
99 TYPE(qs_rho_type), INTENT(INOUT) :: rho
100 TYPE(qs_environment_type), POINTER :: qs_env
101 LOGICAL, INTENT(in), OPTIONAL :: rebuild_ao, rebuild_grids, admm
102 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env_external
103
104 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_rho_rebuild'
105
106 CHARACTER(LEN=default_string_length) :: headline
107 INTEGER :: handle, i, ic, j, nimg, nspins
108 LOGICAL :: do_kpoints, my_admm, my_rebuild_ao, &
109 my_rebuild_grids, rho_ao_is_complex
110 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_r
111 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, rho_ao_im_kp, rho_ao_kp
112 TYPE(dbcsr_type), POINTER :: refmatrix, tmatrix
113 TYPE(dft_control_type), POINTER :: dft_control
114 TYPE(kpoint_type), POINTER :: kpoints
115 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
116 POINTER :: sab_orb
117 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g, tau_g
118 TYPE(pw_c1d_gs_type), DIMENSION(:, :), POINTER :: drho_g
119 TYPE(pw_env_type), POINTER :: pw_env
120 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
121 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r, tau_r
122 TYPE(pw_r3d_rs_type), DIMENSION(:, :), POINTER :: drho_r
123 TYPE(pw_r3d_rs_type), POINTER :: rho_r_sccs
124
125 CALL timeset(routinen, handle)
126
127 NULLIFY (pw_env, auxbas_pw_pool, matrix_s_kp, dft_control)
128 NULLIFY (tot_rho_r, rho_ao_kp, rho_r, rho_g, drho_r, drho_g, tau_r, tau_g, rho_ao_im_kp)
129 NULLIFY (rho_r_sccs)
130 NULLIFY (sab_orb)
131 my_rebuild_ao = .true.
132 my_rebuild_grids = .true.
133 my_admm = .false.
134 IF (PRESENT(rebuild_ao)) my_rebuild_ao = rebuild_ao
135 IF (PRESENT(rebuild_grids)) my_rebuild_grids = rebuild_grids
136 IF (PRESENT(admm)) my_admm = admm
137
138 CALL get_qs_env(qs_env, &
139 kpoints=kpoints, &
140 do_kpoints=do_kpoints, &
141 pw_env=pw_env, &
142 dft_control=dft_control)
143 IF (PRESENT(pw_env_external)) THEN
144 pw_env => pw_env_external
145 END IF
146
147 nimg = dft_control%nimages
148
149 IF (my_admm) THEN
150 CALL get_admm_env(qs_env%admm_env, sab_aux_fit=sab_orb, matrix_s_aux_fit_kp=matrix_s_kp)
151 ELSE
152 CALL get_qs_env(qs_env, matrix_s_kp=matrix_s_kp)
153
154 IF (do_kpoints) THEN
155 CALL get_kpoint_info(kpoints, sab_nl=sab_orb)
156 ELSE
157 CALL get_qs_env(qs_env, sab_orb=sab_orb)
158 END IF
159 END IF
160 refmatrix => matrix_s_kp(1, 1)%matrix
161
162 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
163 nspins = dft_control%nspins
164
165 CALL qs_rho_get(rho, &
166 tot_rho_r=tot_rho_r, &
167 rho_ao_kp=rho_ao_kp, &
168 rho_ao_im_kp=rho_ao_im_kp, &
169 rho_r=rho_r, &
170 rho_g=rho_g, &
171 drho_r=drho_r, &
172 drho_g=drho_g, &
173 tau_r=tau_r, &
174 tau_g=tau_g, &
175 rho_r_sccs=rho_r_sccs, &
176 complex_rho_ao=rho_ao_is_complex)
177
178 IF (.NOT. ASSOCIATED(tot_rho_r)) THEN
179 ALLOCATE (tot_rho_r(nspins))
180 tot_rho_r = 0.0_dp
181 CALL qs_rho_set(rho, tot_rho_r=tot_rho_r)
182 END IF
183
184 ! rho_ao
185 IF (my_rebuild_ao .OR. (.NOT. ASSOCIATED(rho_ao_kp))) THEN
186 IF (ASSOCIATED(rho_ao_kp)) THEN
187 CALL dbcsr_deallocate_matrix_set(rho_ao_kp)
188 END IF
189 ! Create a new density matrix set
190 CALL dbcsr_allocate_matrix_set(rho_ao_kp, nspins, nimg)
191 CALL qs_rho_set(rho, rho_ao_kp=rho_ao_kp)
192 DO i = 1, nspins
193 DO ic = 1, nimg
194 IF (nspins > 1) THEN
195 IF (i == 1) THEN
196 headline = "DENSITY MATRIX FOR ALPHA SPIN"
197 ELSE
198 headline = "DENSITY MATRIX FOR BETA SPIN"
199 END IF
200 ELSE
201 headline = "DENSITY MATRIX"
202 END IF
203 ALLOCATE (rho_ao_kp(i, ic)%matrix)
204 tmatrix => rho_ao_kp(i, ic)%matrix
205 CALL dbcsr_create(matrix=tmatrix, template=refmatrix, name=trim(headline), &
206 matrix_type=dbcsr_type_symmetric)
207 CALL cp_dbcsr_alloc_block_from_nbl(tmatrix, sab_orb)
208 CALL dbcsr_set(tmatrix, 0.0_dp)
209 END DO
210 END DO
211 IF (rho_ao_is_complex) THEN
212 IF (ASSOCIATED(rho_ao_im_kp)) THEN
213 CALL dbcsr_deallocate_matrix_set(rho_ao_im_kp)
214 END IF
215 CALL dbcsr_allocate_matrix_set(rho_ao_im_kp, nspins, nimg)
216 CALL qs_rho_set(rho, rho_ao_im_kp=rho_ao_im_kp)
217 DO i = 1, nspins
218 DO ic = 1, nimg
219 IF (nspins > 1) THEN
220 IF (i == 1) THEN
221 headline = "IMAGINARY PART OF DENSITY MATRIX FOR ALPHA SPIN"
222 ELSE
223 headline = "IMAGINARY PART OF DENSITY MATRIX FOR BETA SPIN"
224 END IF
225 ELSE
226 headline = "IMAGINARY PART OF DENSITY MATRIX"
227 END IF
228 ALLOCATE (rho_ao_im_kp(i, ic)%matrix)
229 tmatrix => rho_ao_im_kp(i, ic)%matrix
230 CALL dbcsr_create(matrix=tmatrix, template=refmatrix, name=trim(headline), &
231 matrix_type=dbcsr_type_antisymmetric)
232 CALL cp_dbcsr_alloc_block_from_nbl(tmatrix, sab_orb)
233 CALL dbcsr_set(tmatrix, 0.0_dp)
234 END DO
235 END DO
236 END IF
237 END IF
238
239 ! rho_r
240 IF (my_rebuild_grids .OR. .NOT. ASSOCIATED(rho_r)) THEN
241 IF (ASSOCIATED(rho_r)) THEN
242 DO i = 1, SIZE(rho_r)
243 CALL rho_r(i)%release()
244 END DO
245 DEALLOCATE (rho_r)
246 END IF
247 ALLOCATE (rho_r(nspins))
248 CALL qs_rho_set(rho, rho_r=rho_r)
249 DO i = 1, nspins
250 CALL auxbas_pw_pool%create_pw(rho_r(i))
251 END DO
252 END IF
253
254 ! rho_g
255 IF (my_rebuild_grids .OR. .NOT. ASSOCIATED(rho_g)) THEN
256 IF (ASSOCIATED(rho_g)) THEN
257 DO i = 1, SIZE(rho_g)
258 CALL rho_g(i)%release()
259 END DO
260 DEALLOCATE (rho_g)
261 END IF
262 ALLOCATE (rho_g(nspins))
263 CALL qs_rho_set(rho, rho_g=rho_g)
264 DO i = 1, nspins
265 CALL auxbas_pw_pool%create_pw(rho_g(i))
266 END DO
267 END IF
268
269 ! SCCS
270 IF (dft_control%do_sccs) THEN
271 IF (my_rebuild_grids .OR. (.NOT. ASSOCIATED(rho_r_sccs))) THEN
272 IF (ASSOCIATED(rho_r_sccs)) THEN
273 CALL rho_r_sccs%release()
274 DEALLOCATE (rho_r_sccs)
275 END IF
276 ALLOCATE (rho_r_sccs)
277 CALL qs_rho_set(rho, rho_r_sccs=rho_r_sccs)
278 CALL auxbas_pw_pool%create_pw(rho_r_sccs)
279 CALL pw_zero(rho_r_sccs)
280 END IF
281 END IF
282
283 ! allocate drho_r and drho_g if xc_deriv_collocate
284 IF (dft_control%drho_by_collocation) THEN
285 ! drho_r
286 IF (my_rebuild_grids .OR. .NOT. ASSOCIATED(drho_r)) THEN
287 IF (ASSOCIATED(drho_r)) THEN
288 DO j = 1, SIZE(drho_r, 2)
289 DO i = 1, SIZE(drho_r, 1)
290 CALL drho_r(i, j)%release()
291 END DO
292 END DO
293 DEALLOCATE (drho_r)
294 END IF
295 ALLOCATE (drho_r(3, nspins))
296 CALL qs_rho_set(rho, drho_r=drho_r)
297 DO j = 1, nspins
298 DO i = 1, 3
299 CALL auxbas_pw_pool%create_pw(drho_r(i, j))
300 END DO
301 END DO
302 END IF
303 ! drho_g
304 IF (my_rebuild_grids .OR. .NOT. ASSOCIATED(drho_g)) THEN
305 IF (ASSOCIATED(drho_g)) THEN
306 DO j = 1, SIZE(drho_g, 2)
307 DO i = 1, SIZE(drho_r, 1)
308 CALL drho_g(i, j)%release()
309 END DO
310 END DO
311 DEALLOCATE (drho_g)
312 END IF
313 ALLOCATE (drho_g(3, nspins))
314 CALL qs_rho_set(rho, drho_g=drho_g)
315 DO j = 1, nspins
316 DO i = 1, 3
317 CALL auxbas_pw_pool%create_pw(drho_g(i, j))
318 END DO
319 END DO
320 END IF
321 END IF
322
323 ! allocate tau_r and tau_g if use_kinetic_energy_density
324 IF (dft_control%use_kinetic_energy_density) THEN
325 ! tau_r
326 IF (my_rebuild_grids .OR. .NOT. ASSOCIATED(tau_r)) THEN
327 IF (ASSOCIATED(tau_r)) THEN
328 DO i = 1, SIZE(tau_r)
329 CALL tau_r(i)%release()
330 END DO
331 DEALLOCATE (tau_r)
332 END IF
333 ALLOCATE (tau_r(nspins))
334 CALL qs_rho_set(rho, tau_r=tau_r)
335 DO i = 1, nspins
336 CALL auxbas_pw_pool%create_pw(tau_r(i))
337 END DO
338 END IF
339
340 ! tau_g
341 IF (my_rebuild_grids .OR. .NOT. ASSOCIATED(tau_g)) THEN
342 IF (ASSOCIATED(tau_g)) THEN
343 DO i = 1, SIZE(tau_g)
344 CALL tau_g(i)%release()
345 END DO
346 DEALLOCATE (tau_g)
347 END IF
348 ALLOCATE (tau_g(nspins))
349 CALL qs_rho_set(rho, tau_g=tau_g)
350 DO i = 1, nspins
351 CALL auxbas_pw_pool%create_pw(tau_g(i))
352 END DO
353 END IF
354 END IF ! use_kinetic_energy_density
355
356 CALL timestop(handle)
357
358 END SUBROUTINE qs_rho_rebuild
359
360! **************************************************************************************************
361!> \brief updates rho_r and rho_g to the rho%rho_ao.
362!> if use_kinetic_energy_density also computes tau_r and tau_g
363!> this works for all ground state and ground state response methods
364!> \param rho_struct the rho structure that should be updated
365!> \param qs_env the qs_env rho_struct refers to
366!> the integrated charge in r space
367!> \param rho_xc_external ...
368!> \param local_rho_set ...
369!> \param task_list_external external task list
370!> \param task_list_external_soft external task list (soft_version)
371!> \param pw_env_external external plane wave environment
372!> \param para_env_external external MPI environment
373!> \par History
374!> 08.2002 created [fawzi]
375!> \author Fawzi Mohamed
376! **************************************************************************************************
377 SUBROUTINE qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, &
378 task_list_external, task_list_external_soft, &
379 pw_env_external, para_env_external)
380 TYPE(qs_rho_type), INTENT(INOUT) :: rho_struct
381 TYPE(qs_environment_type), POINTER :: qs_env
382 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_xc_external
383 TYPE(local_rho_type), OPTIONAL, POINTER :: local_rho_set
384 TYPE(task_list_type), OPTIONAL, POINTER :: task_list_external, &
385 task_list_external_soft
386 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env_external
387 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env_external
388
389 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
390 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
391 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
392 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
393 TYPE(dft_control_type), POINTER :: dft_control
394 TYPE(harris_type), POINTER :: harris_env
395 TYPE(kpoint_type), POINTER :: kpoints
396 TYPE(lri_density_type), POINTER :: lri_density
397 TYPE(lri_environment_type), POINTER :: lri_env
398 TYPE(mp_para_env_type), POINTER :: para_env
399 TYPE(qs_ks_env_type), POINTER :: ks_env
400
401 CALL get_qs_env(qs_env, dft_control=dft_control, &
402 atomic_kind_set=atomic_kind_set, &
403 para_env=para_env)
404 IF (PRESENT(para_env_external)) para_env => para_env_external
405
406 IF (qs_env%harris_method) THEN
407 CALL get_qs_env(qs_env, harris_env=harris_env)
408 CALL calculate_harris_density(qs_env, harris_env%rhoin, rho_struct)
409 CALL qs_rho_set(rho_struct, rho_r_valid=.true., rho_g_valid=.true.)
410
411 ELSE IF (dft_control%qs_control%semi_empirical .OR. &
412 dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb) THEN
413
414 CALL qs_rho_set(rho_struct, rho_r_valid=.false., rho_g_valid=.false.)
415
416 ELSE IF (dft_control%qs_control%lrigpw) THEN
417 cpassert(.NOT. dft_control%use_kinetic_energy_density)
418 cpassert(.NOT. dft_control%drho_by_collocation)
419 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
420 CALL get_qs_env(qs_env, ks_env=ks_env)
421 CALL get_ks_env(ks_env=ks_env, kpoints=kpoints)
422 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
423 CALL get_qs_env(qs_env, lri_env=lri_env, lri_density=lri_density)
424 CALL calculate_lri_densities(lri_env, lri_density, qs_env, rho_ao_kp, cell_to_index, &
425 lri_rho_struct=rho_struct, &
426 atomic_kind_set=atomic_kind_set, &
427 para_env=para_env, &
428 response_density=.false.)
429 CALL set_qs_env(qs_env, lri_density=lri_density)
430 CALL qs_rho_set(rho_struct, rho_r_valid=.true., rho_g_valid=.true.)
431
432 ELSE IF (dft_control%qs_control%rigpw) THEN
433 cpassert(.NOT. dft_control%use_kinetic_energy_density)
434 cpassert(.NOT. dft_control%drho_by_collocation)
435 CALL get_qs_env(qs_env, lri_env=lri_env)
436 CALL qs_rho_get(rho_struct, rho_ao=rho_ao)
437 CALL calculate_ri_densities(lri_env, qs_env, rho_ao, &
438 lri_rho_struct=rho_struct, &
439 atomic_kind_set=atomic_kind_set, &
440 para_env=para_env)
441 CALL qs_rho_set(rho_struct, rho_r_valid=.true., rho_g_valid=.true.)
442
443 ELSE
444 CALL qs_rho_update_rho_low(rho_struct=rho_struct, qs_env=qs_env, &
445 rho_xc_external=rho_xc_external, &
446 local_rho_set=local_rho_set, &
447 task_list_external=task_list_external, &
448 task_list_external_soft=task_list_external_soft, &
449 pw_env_external=pw_env_external, &
450 para_env_external=para_env_external)
451
452 END IF
453
454 END SUBROUTINE qs_rho_update_rho
455
456! **************************************************************************************************
457!> \brief updates rho_r and rho_g to the rho%rho_ao.
458!> if use_kinetic_energy_density also computes tau_r and tau_g
459!> \param rho_struct the rho structure that should be updated
460!> \param qs_env the qs_env rho_struct refers to
461!> the integrated charge in r space
462!> \param rho_xc_external rho structure for GAPW_XC
463!> \param local_rho_set ...
464!> \param pw_env_external external plane wave environment
465!> \param task_list_external external task list (use for default and GAPW)
466!> \param task_list_external_soft external task list (soft density for GAPW_XC)
467!> \param para_env_external ...
468!> \par History
469!> 08.2002 created [fawzi]
470!> \author Fawzi Mohamed
471! **************************************************************************************************
472 SUBROUTINE qs_rho_update_rho_low(rho_struct, qs_env, rho_xc_external, &
473 local_rho_set, pw_env_external, &
474 task_list_external, task_list_external_soft, &
475 para_env_external)
476 TYPE(qs_rho_type), INTENT(INOUT) :: rho_struct
477 TYPE(qs_environment_type), POINTER :: qs_env
478 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_xc_external
479 TYPE(local_rho_type), OPTIONAL, POINTER :: local_rho_set
480 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env_external
481 TYPE(task_list_type), OPTIONAL, POINTER :: task_list_external, &
482 task_list_external_soft
483 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env_external
484
485 CHARACTER(len=*), PARAMETER :: routinen = 'qs_rho_update_rho_low'
486
487 INTEGER :: handle, img, ispin, nimg, nspins
488 LOGICAL :: gapw, gapw_xc
489 REAL(kind=dp) :: dum
490 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_r, tot_rho_r_xc
491 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
492 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
493 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp, rho_xc_ao
494 TYPE(dft_control_type), POINTER :: dft_control
495 TYPE(mp_para_env_type), POINTER :: para_env
496 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
497 POINTER :: sab
498 TYPE(oce_matrix_type), POINTER :: oce
499 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g, rho_xc_g, tau_g, tau_xc_g
500 TYPE(pw_c1d_gs_type), DIMENSION(:, :), POINTER :: drho_g, drho_xc_g
501 TYPE(pw_env_type), POINTER :: pw_env
502 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r, rho_xc_r, tau_r, tau_xc_r
503 TYPE(pw_r3d_rs_type), DIMENSION(:, :), POINTER :: drho_r, drho_xc_r
504 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
505 TYPE(qs_ks_env_type), POINTER :: ks_env
506 TYPE(qs_rho_type), POINTER :: rho_xc
507 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
508 TYPE(task_list_type), POINTER :: task_list
509
510 CALL timeset(routinen, handle)
511
512 NULLIFY (dft_control, rho_xc, ks_env, rho_ao, rho_r, rho_g, drho_r, drho_g, tau_r, tau_g)
513 NULLIFY (rho_xc_ao, rho_xc_g, rho_xc_r, drho_xc_g, tau_xc_r, tau_xc_g, tot_rho_r, tot_rho_r_xc)
514 NULLIFY (para_env, pw_env, atomic_kind_set)
515
516 CALL get_qs_env(qs_env, &
517 ks_env=ks_env, &
518 dft_control=dft_control, &
519 atomic_kind_set=atomic_kind_set)
520
521 CALL qs_rho_get(rho_struct, &
522 rho_r=rho_r, &
523 rho_g=rho_g, &
524 tot_rho_r=tot_rho_r, &
525 drho_r=drho_r, &
526 drho_g=drho_g, &
527 tau_r=tau_r, &
528 tau_g=tau_g)
529
530 CALL get_qs_env(qs_env, task_list=task_list, &
531 para_env=para_env, pw_env=pw_env)
532 IF (PRESENT(pw_env_external)) pw_env => pw_env_external
533 IF (PRESENT(task_list_external)) task_list => task_list_external
534 IF (PRESENT(para_env_external)) para_env => para_env_external
535
536 nspins = dft_control%nspins
537 nimg = dft_control%nimages
538 gapw = dft_control%qs_control%gapw
539 gapw_xc = dft_control%qs_control%gapw_xc
540
541 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
542 DO ispin = 1, nspins
543 rho_ao => rho_ao_kp(ispin, :)
544 CALL calculate_rho_elec(matrix_p_kp=rho_ao, &
545 rho=rho_r(ispin), &
546 rho_gspace=rho_g(ispin), &
547 total_rho=tot_rho_r(ispin), &
548 ks_env=ks_env, soft_valid=gapw, &
549 task_list_external=task_list_external, &
550 pw_env_external=pw_env_external)
551 END DO
552 CALL qs_rho_set(rho_struct, rho_r_valid=.true., rho_g_valid=.true.)
553
554 IF (gapw_xc) THEN
555 IF (PRESENT(rho_xc_external)) THEN
556 rho_xc => rho_xc_external
557 ELSE
558 CALL get_qs_env(qs_env=qs_env, rho_xc=rho_xc)
559 END IF
560 CALL qs_rho_get(rho_xc, &
561 rho_ao_kp=rho_xc_ao, &
562 rho_r=rho_xc_r, &
563 rho_g=rho_xc_g, &
564 tot_rho_r=tot_rho_r_xc)
565 ! copy rho_ao into rho_xc_ao
566 DO ispin = 1, nspins
567 DO img = 1, nimg
568 CALL dbcsr_copy(rho_xc_ao(ispin, img)%matrix, rho_ao_kp(ispin, img)%matrix)
569 END DO
570 END DO
571 DO ispin = 1, nspins
572 rho_ao => rho_xc_ao(ispin, :)
573 CALL calculate_rho_elec(matrix_p_kp=rho_ao, &
574 rho=rho_xc_r(ispin), &
575 rho_gspace=rho_xc_g(ispin), &
576 total_rho=tot_rho_r_xc(ispin), &
577 ks_env=ks_env, soft_valid=gapw_xc, &
578 task_list_external=task_list_external_soft, &
579 pw_env_external=pw_env_external)
580 END DO
581 CALL qs_rho_set(rho_xc, rho_r_valid=.true., rho_g_valid=.true.)
582 END IF
583
584 ! GAPW o GAPW_XC require the calculation of hard and soft local densities
585 IF (gapw .OR. gapw_xc) THEN
586 CALL get_qs_env(qs_env=qs_env, &
587 rho_atom_set=rho_atom_set, &
588 qs_kind_set=qs_kind_set, &
589 oce=oce, sab_orb=sab)
590 IF (PRESENT(local_rho_set)) rho_atom_set => local_rho_set%rho_atom_set
591 cpassert(ASSOCIATED(rho_atom_set))
592 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
593 CALL calculate_rho_atom_coeff(qs_env, rho_ao_kp, rho_atom_set, qs_kind_set, oce, sab, para_env)
594 END IF
595
596 IF (.NOT. gapw_xc) THEN
597 ! if needed compute also the gradient of the density
598 IF (dft_control%drho_by_collocation) THEN
599 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
600 cpassert(.NOT. PRESENT(task_list_external))
601 DO ispin = 1, nspins
602 rho_ao => rho_ao_kp(ispin, :)
603 CALL calculate_drho_elec(matrix_p_kp=rho_ao, &
604 drho=drho_r(:, ispin), &
605 drho_gspace=drho_g(:, ispin), &
606 qs_env=qs_env, soft_valid=gapw)
607 END DO
608 CALL qs_rho_set(rho_struct, drho_r_valid=.true., drho_g_valid=.true.)
609 END IF
610 ! if needed compute also the kinetic energy density
611 IF (dft_control%use_kinetic_energy_density) THEN
612 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
613 DO ispin = 1, nspins
614 rho_ao => rho_ao_kp(ispin, :)
615 CALL calculate_rho_elec(matrix_p_kp=rho_ao, &
616 rho=tau_r(ispin), &
617 rho_gspace=tau_g(ispin), &
618 total_rho=dum, & ! presumably not meaningful
619 ks_env=ks_env, soft_valid=gapw, &
620 compute_tau=.true., &
621 task_list_external=task_list_external, &
622 pw_env_external=pw_env_external)
623 END DO
624 CALL qs_rho_set(rho_struct, tau_r_valid=.true., tau_g_valid=.true.)
625 END IF
626 ELSE
627 CALL qs_rho_get(rho_xc, &
628 drho_r=drho_xc_r, &
629 drho_g=drho_xc_g, &
630 tau_r=tau_xc_r, &
631 tau_g=tau_xc_g)
632 ! if needed compute also the gradient of the density
633 IF (dft_control%drho_by_collocation) THEN
634 cpassert(.NOT. PRESENT(task_list_external))
635 DO ispin = 1, nspins
636 rho_ao => rho_xc_ao(ispin, :)
637 CALL calculate_drho_elec(matrix_p_kp=rho_ao, &
638 drho=drho_xc_r(:, ispin), &
639 drho_gspace=drho_xc_g(:, ispin), &
640 qs_env=qs_env, soft_valid=gapw_xc)
641 END DO
642 CALL qs_rho_set(rho_xc, drho_r_valid=.true., drho_g_valid=.true.)
643 END IF
644 ! if needed compute also the kinetic energy density
645 IF (dft_control%use_kinetic_energy_density) THEN
646 DO ispin = 1, nspins
647 rho_ao => rho_xc_ao(ispin, :)
648 CALL calculate_rho_elec(matrix_p_kp=rho_ao, &
649 rho=tau_xc_r(ispin), &
650 rho_gspace=tau_xc_g(ispin), &
651 ks_env=ks_env, soft_valid=gapw_xc, &
652 compute_tau=.true., &
653 task_list_external=task_list_external_soft, &
654 pw_env_external=pw_env_external)
655 END DO
656 CALL qs_rho_set(rho_xc, tau_r_valid=.true., tau_g_valid=.true.)
657 END IF
658 END IF
659
660 CALL timestop(handle)
661
662 END SUBROUTINE qs_rho_update_rho_low
663
664! **************************************************************************************************
665!> \brief updates rho_r and rho_g to the rho%rho_ao.
666!> if use_kinetic_energy_density also computes tau_r and tau_g
667!> \param rho_struct the rho structure that should be updated
668!> \param qs_env the qs_env rho_struct refers to
669!> the integrated charge in r space
670!> \param pw_env_external external plane wave environment
671!> \param task_list_external external task list
672!> \param para_env_external ...
673!> \param tddfpt_lri_env ...
674!> \param tddfpt_lri_density ...
675!> \par History
676!> 08.2002 created [fawzi]
677!> \author Fawzi Mohamed
678! **************************************************************************************************
679 SUBROUTINE qs_rho_update_tddfpt(rho_struct, qs_env, pw_env_external, task_list_external, &
680 para_env_external, tddfpt_lri_env, tddfpt_lri_density)
681 TYPE(qs_rho_type), INTENT(INOUT) :: rho_struct
682 TYPE(qs_environment_type), POINTER :: qs_env
683 TYPE(pw_env_type), OPTIONAL, POINTER :: pw_env_external
684 TYPE(task_list_type), OPTIONAL, POINTER :: task_list_external
685 TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env_external
686 TYPE(lri_environment_type), OPTIONAL, POINTER :: tddfpt_lri_env
687 TYPE(lri_density_type), OPTIONAL, POINTER :: tddfpt_lri_density
688
689 CHARACTER(len=*), PARAMETER :: routinen = 'qs_rho_update_tddfpt'
690
691 INTEGER :: handle, ispin, nspins
692 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
693 LOGICAL :: lri_response
694 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_r
695 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
696 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
697 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
698 TYPE(dft_control_type), POINTER :: dft_control
699 TYPE(kpoint_type), POINTER :: kpoints
700 TYPE(mp_para_env_type), POINTER :: para_env
701 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
702 TYPE(pw_env_type), POINTER :: pw_env
703 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
704 TYPE(qs_ks_env_type), POINTER :: ks_env
705 TYPE(task_list_type), POINTER :: task_list
706
707 CALL timeset(routinen, handle)
708
709 CALL get_qs_env(qs_env, &
710 ks_env=ks_env, &
711 dft_control=dft_control, &
712 atomic_kind_set=atomic_kind_set, &
713 task_list=task_list, &
714 para_env=para_env, &
715 pw_env=pw_env)
716 IF (PRESENT(pw_env_external)) pw_env => pw_env_external
717 IF (PRESENT(task_list_external)) task_list => task_list_external
718 IF (PRESENT(para_env_external)) para_env => para_env_external
719
720 CALL qs_rho_get(rho_struct, &
721 rho_r=rho_r, &
722 rho_g=rho_g, &
723 tot_rho_r=tot_rho_r)
724
725 nspins = dft_control%nspins
726
727 lri_response = PRESENT(tddfpt_lri_env)
728 IF (lri_response) THEN
729 cpassert(PRESENT(tddfpt_lri_density))
730 END IF
731
732 cpassert(.NOT. dft_control%drho_by_collocation)
733 cpassert(.NOT. dft_control%use_kinetic_energy_density)
734 cpassert(.NOT. dft_control%qs_control%gapw)
735 cpassert(.NOT. dft_control%qs_control%gapw_xc)
736
737 IF (lri_response) THEN
738 CALL get_ks_env(ks_env=ks_env, kpoints=kpoints)
739 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
740 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
741 CALL calculate_lri_densities(tddfpt_lri_env, tddfpt_lri_density, qs_env, rho_ao_kp, cell_to_index, &
742 lri_rho_struct=rho_struct, &
743 atomic_kind_set=atomic_kind_set, &
744 para_env=para_env, &
745 response_density=lri_response)
746 CALL qs_rho_set(rho_struct, rho_r_valid=.true., rho_g_valid=.true.)
747 ELSE
748 CALL qs_rho_get(rho_struct, rho_ao_kp=rho_ao_kp)
749 DO ispin = 1, nspins
750 rho_ao => rho_ao_kp(ispin, :)
751 CALL calculate_rho_elec(matrix_p_kp=rho_ao, &
752 rho=rho_r(ispin), &
753 rho_gspace=rho_g(ispin), &
754 total_rho=tot_rho_r(ispin), &
755 ks_env=ks_env, &
756 task_list_external=task_list_external, &
757 pw_env_external=pw_env_external)
758 END DO
759 CALL qs_rho_set(rho_struct, rho_r_valid=.true., rho_g_valid=.true.)
760 END IF
761
762 CALL timestop(handle)
763
764 END SUBROUTINE qs_rho_update_tddfpt
765
766! **************************************************************************************************
767!> \brief Allocate a density structure and fill it with data from an input structure
768!> SIZE(rho_input) == mspin == 1 direct copy
769!> SIZE(rho_input) == mspin == 2 direct copy of alpha and beta spin
770!> SIZE(rho_input) == 1 AND mspin == 2 copy rho/2 into alpha and beta spin
771!> \param rho_input ...
772!> \param rho_output ...
773!> \param auxbas_pw_pool ...
774!> \param mspin ...
775! **************************************************************************************************
776 SUBROUTINE qs_rho_copy(rho_input, rho_output, auxbas_pw_pool, mspin)
777
778 TYPE(qs_rho_type), INTENT(IN) :: rho_input
779 TYPE(qs_rho_type), INTENT(INOUT) :: rho_output
780 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
781 INTEGER, INTENT(IN) :: mspin
782
783 CHARACTER(len=*), PARAMETER :: routinen = 'qs_rho_copy'
784
785 INTEGER :: handle, i, j, nspins
786 LOGICAL :: complex_rho_ao, drho_g_valid_in, drho_r_valid_in, rho_g_valid_in, rho_r_valid_in, &
787 soft_valid_in, tau_g_valid_in, tau_r_valid_in
788 REAL(kind=dp) :: ospin
789 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_g_in, tot_rho_g_out, &
790 tot_rho_r_in, tot_rho_r_out
791 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao_im_in, rho_ao_im_out, rho_ao_in, &
792 rho_ao_out
793 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp_in
794 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g_in, rho_g_out, tau_g_in, tau_g_out
795 TYPE(pw_c1d_gs_type), DIMENSION(:, :), POINTER :: drho_g_in, drho_g_out
796 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r_in, rho_r_out, tau_r_in, tau_r_out
797 TYPE(pw_r3d_rs_type), DIMENSION(:, :), POINTER :: drho_r_in, drho_r_out
798 TYPE(pw_r3d_rs_type), POINTER :: rho_r_sccs_in, rho_r_sccs_out
799
800 CALL timeset(routinen, handle)
801
802 cpassert(mspin == 1 .OR. mspin == 2)
803 ospin = 1._dp/real(mspin, kind=dp)
804
805 CALL qs_rho_clear(rho_output)
806
807 NULLIFY (rho_ao_in, rho_ao_kp_in, rho_ao_im_in, rho_r_in, rho_g_in, drho_r_in, &
808 drho_g_in, tau_r_in, tau_g_in, tot_rho_r_in, tot_rho_g_in, rho_r_sccs_in)
809
810 CALL qs_rho_get(rho_input, &
811 rho_ao=rho_ao_in, &
812 rho_ao_kp=rho_ao_kp_in, &
813 rho_ao_im=rho_ao_im_in, &
814 rho_r=rho_r_in, &
815 rho_g=rho_g_in, &
816 drho_r=drho_r_in, &
817 drho_g=drho_g_in, &
818 tau_r=tau_r_in, &
819 tau_g=tau_g_in, &
820 tot_rho_r=tot_rho_r_in, &
821 tot_rho_g=tot_rho_g_in, &
822 rho_g_valid=rho_g_valid_in, &
823 rho_r_valid=rho_r_valid_in, &
824 drho_g_valid=drho_g_valid_in, &
825 drho_r_valid=drho_r_valid_in, &
826 tau_r_valid=tau_r_valid_in, &
827 tau_g_valid=tau_g_valid_in, &
828 rho_r_sccs=rho_r_sccs_in, &
829 soft_valid=soft_valid_in, &
830 complex_rho_ao=complex_rho_ao)
831
832 NULLIFY (rho_ao_out, rho_ao_im_out, rho_r_out, rho_g_out, drho_r_out, &
833 drho_g_out, tau_r_out, tau_g_out, tot_rho_r_out, tot_rho_g_out, rho_r_sccs_out)
834 ! rho_ao
835 IF (ASSOCIATED(rho_ao_in)) THEN
836 nspins = SIZE(rho_ao_in)
837 cpassert(mspin >= nspins)
838 CALL dbcsr_allocate_matrix_set(rho_ao_out, mspin)
839 CALL qs_rho_set(rho_output, rho_ao=rho_ao_out)
840 IF (mspin > nspins) THEN
841 DO i = 1, mspin
842 ALLOCATE (rho_ao_out(i)%matrix)
843 CALL dbcsr_copy(rho_ao_out(i)%matrix, rho_ao_in(1)%matrix, name="RHO copy")
844 CALL dbcsr_scale(rho_ao_out(i)%matrix, ospin)
845 END DO
846 ELSE
847 DO i = 1, nspins
848 ALLOCATE (rho_ao_out(i)%matrix)
849 CALL dbcsr_copy(rho_ao_out(i)%matrix, rho_ao_in(i)%matrix, name="RHO copy")
850 END DO
851 END IF
852 END IF
853
854 ! rho_ao_kp
855 ! only for non-kp, we could probably just copy this pointer, should work also for non-kp?
856 !IF (ASSOCIATED(rho_ao_kp_in)) THEN
857 ! CPABORT("Copy not available")
858 !END IF
859
860 ! rho_ao_im
861 IF (ASSOCIATED(rho_ao_im_in)) THEN
862 nspins = SIZE(rho_ao_im_in)
863 cpassert(mspin >= nspins)
864 CALL dbcsr_allocate_matrix_set(rho_ao_im_out, mspin)
865 CALL qs_rho_set(rho_output, rho_ao_im=rho_ao_im_out)
866 IF (mspin > nspins) THEN
867 DO i = 1, mspin
868 ALLOCATE (rho_ao_im_out(i)%matrix)
869 CALL dbcsr_copy(rho_ao_im_out(i)%matrix, rho_ao_im_in(1)%matrix, name="RHO copy")
870 CALL dbcsr_scale(rho_ao_im_out(i)%matrix, ospin)
871 END DO
872 ELSE
873 DO i = 1, nspins
874 ALLOCATE (rho_ao_im_out(i)%matrix)
875 CALL dbcsr_copy(rho_ao_im_out(i)%matrix, rho_ao_im_in(i)%matrix, name="RHO copy")
876 END DO
877 END IF
878 END IF
879
880 ! rho_r
881 IF (ASSOCIATED(rho_r_in)) THEN
882 nspins = SIZE(rho_r_in)
883 cpassert(mspin >= nspins)
884 ALLOCATE (rho_r_out(mspin))
885 CALL qs_rho_set(rho_output, rho_r=rho_r_out)
886 IF (mspin > nspins) THEN
887 DO i = 1, mspin
888 CALL auxbas_pw_pool%create_pw(rho_r_out(i))
889 CALL pw_copy(rho_r_in(1), rho_r_out(i))
890 CALL pw_scale(rho_r_out(i), ospin)
891 END DO
892 ELSE
893 DO i = 1, nspins
894 CALL auxbas_pw_pool%create_pw(rho_r_out(i))
895 CALL pw_copy(rho_r_in(i), rho_r_out(i))
896 END DO
897 END IF
898 END IF
899
900 ! rho_g
901 IF (ASSOCIATED(rho_g_in)) THEN
902 nspins = SIZE(rho_g_in)
903 cpassert(mspin >= nspins)
904 ALLOCATE (rho_g_out(mspin))
905 CALL qs_rho_set(rho_output, rho_g=rho_g_out)
906 IF (mspin > nspins) THEN
907 DO i = 1, mspin
908 CALL auxbas_pw_pool%create_pw(rho_g_out(i))
909 CALL pw_copy(rho_g_in(1), rho_g_out(i))
910 CALL pw_scale(rho_g_out(i), ospin)
911 END DO
912 ELSE
913 DO i = 1, nspins
914 CALL auxbas_pw_pool%create_pw(rho_g_out(i))
915 CALL pw_copy(rho_g_in(i), rho_g_out(i))
916 END DO
917 END IF
918 END IF
919
920 ! SCCS
921 IF (ASSOCIATED(rho_r_sccs_in)) THEN
922 CALL qs_rho_set(rho_output, rho_r_sccs=rho_r_sccs_out)
923 CALL auxbas_pw_pool%create_pw(rho_r_sccs_out)
924 CALL pw_copy(rho_r_sccs_in, rho_r_sccs_out)
925 END IF
926
927 ! drho_r
928 IF (ASSOCIATED(drho_r_in)) THEN
929 nspins = SIZE(drho_r_in)
930 cpassert(mspin >= nspins)
931 ALLOCATE (drho_r_out(3, mspin))
932 CALL qs_rho_set(rho_output, drho_r=drho_r_out)
933 IF (mspin > nspins) THEN
934 DO j = 1, mspin
935 DO i = 1, 3
936 CALL auxbas_pw_pool%create_pw(drho_r_out(i, j))
937 CALL pw_copy(drho_r_in(i, 1), drho_r_out(i, j))
938 CALL pw_scale(drho_r_out(i, j), ospin)
939 END DO
940 END DO
941 ELSE
942 DO j = 1, nspins
943 DO i = 1, 3
944 CALL auxbas_pw_pool%create_pw(drho_r_out(i, j))
945 CALL pw_copy(drho_r_in(i, j), drho_r_out(i, j))
946 END DO
947 END DO
948 END IF
949 END IF
950
951 ! drho_g
952 IF (ASSOCIATED(drho_g_in)) THEN
953 nspins = SIZE(drho_g_in)
954 cpassert(mspin >= nspins)
955 ALLOCATE (drho_g_out(3, mspin))
956 CALL qs_rho_set(rho_output, drho_g=drho_g_out)
957 IF (mspin > nspins) THEN
958 DO j = 1, mspin
959 DO i = 1, 3
960 CALL auxbas_pw_pool%create_pw(drho_g_out(i, j))
961 CALL pw_copy(drho_g_in(i, 1), drho_g_out(i, j))
962 CALL pw_scale(drho_g_out(i, j), ospin)
963 END DO
964 END DO
965 ELSE
966 DO j = 1, nspins
967 DO i = 1, 3
968 CALL auxbas_pw_pool%create_pw(drho_g_out(i, j))
969 CALL pw_copy(drho_g_in(i, j), drho_g_out(i, j))
970 END DO
971 END DO
972 END IF
973 END IF
974
975 ! tau_r
976 IF (ASSOCIATED(tau_r_in)) THEN
977 nspins = SIZE(tau_r_in)
978 cpassert(mspin >= nspins)
979 ALLOCATE (tau_r_out(mspin))
980 CALL qs_rho_set(rho_output, tau_r=tau_r_out)
981 IF (mspin > nspins) THEN
982 DO i = 1, mspin
983 CALL auxbas_pw_pool%create_pw(tau_r_out(i))
984 CALL pw_copy(tau_r_in(1), tau_r_out(i))
985 CALL pw_scale(tau_r_out(i), ospin)
986 END DO
987 ELSE
988 DO i = 1, nspins
989 CALL auxbas_pw_pool%create_pw(tau_r_out(i))
990 CALL pw_copy(tau_r_in(i), tau_r_out(i))
991 END DO
992 END IF
993 END IF
994
995 ! tau_g
996 IF (ASSOCIATED(tau_g_in)) THEN
997 nspins = SIZE(tau_g_in)
998 cpassert(mspin >= nspins)
999 ALLOCATE (tau_g_out(mspin))
1000 CALL qs_rho_set(rho_output, tau_g=tau_g_out)
1001 IF (mspin > nspins) THEN
1002 DO i = 1, mspin
1003 CALL auxbas_pw_pool%create_pw(tau_g_out(i))
1004 CALL pw_copy(tau_g_in(1), tau_g_out(i))
1005 CALL pw_scale(tau_g_out(i), ospin)
1006 END DO
1007 ELSE
1008 DO i = 1, nspins
1009 CALL auxbas_pw_pool%create_pw(tau_g_out(i))
1010 CALL pw_copy(tau_g_in(i), tau_g_out(i))
1011 END DO
1012 END IF
1013 END IF
1014
1015 ! tot_rho_r
1016 IF (ASSOCIATED(tot_rho_r_in)) THEN
1017 nspins = SIZE(tot_rho_r_in)
1018 cpassert(mspin >= nspins)
1019 ALLOCATE (tot_rho_r_out(mspin))
1020 CALL qs_rho_set(rho_output, tot_rho_r=tot_rho_r_out)
1021 IF (mspin > nspins) THEN
1022 DO i = 1, mspin
1023 tot_rho_r_out(i) = tot_rho_r_in(1)*ospin
1024 END DO
1025 ELSE
1026 DO i = 1, nspins
1027 tot_rho_r_out(i) = tot_rho_r_in(i)
1028 END DO
1029 END IF
1030 END IF
1031
1032 ! tot_rho_g
1033 IF (ASSOCIATED(tot_rho_g_in)) THEN
1034 nspins = SIZE(tot_rho_g_in)
1035 cpassert(mspin >= nspins)
1036 ALLOCATE (tot_rho_g_out(mspin))
1037 CALL qs_rho_set(rho_output, tot_rho_g=tot_rho_g_out)
1038 IF (mspin > nspins) THEN
1039 DO i = 1, mspin
1040 tot_rho_g_out(i) = tot_rho_g_in(1)*ospin
1041 END DO
1042 ELSE
1043 DO i = 1, nspins
1044 tot_rho_g_out(i) = tot_rho_g_in(i)
1045 END DO
1046 END IF
1047 END IF
1048
1049 CALL qs_rho_set(rho_output, &
1050 rho_g_valid=rho_g_valid_in, &
1051 rho_r_valid=rho_r_valid_in, &
1052 drho_g_valid=drho_g_valid_in, &
1053 drho_r_valid=drho_r_valid_in, &
1054 tau_r_valid=tau_r_valid_in, &
1055 tau_g_valid=tau_g_valid_in, &
1056 soft_valid=soft_valid_in, &
1057 complex_rho_ao=complex_rho_ao)
1058
1059 CALL timestop(handle)
1060
1061 END SUBROUTINE qs_rho_copy
1062
1063! **************************************************************************************************
1064!> \brief rhoa(2) = alpha*rhoa(2)+beta*rhob(1)
1065!> \param rhoa ...
1066!> \param rhob ...
1067!> \param alpha ...
1068!> \param beta ...
1069! **************************************************************************************************
1070 SUBROUTINE qs_rho_scale_and_add_b(rhoa, rhob, alpha, beta)
1071
1072 TYPE(qs_rho_type), INTENT(IN) :: rhoa, rhob
1073 REAL(kind=dp), INTENT(IN) :: alpha, beta
1074
1075 CHARACTER(len=*), PARAMETER :: routinen = 'qs_rho_scale_and_add_b'
1076
1077 INTEGER :: handle
1078 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_g_a, tot_rho_g_b, tot_rho_r_a, &
1079 tot_rho_r_b
1080 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao_a, rho_ao_b, rho_ao_im_a, &
1081 rho_ao_im_b
1082 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g_a, rho_g_b, tau_g_a, tau_g_b
1083 TYPE(pw_c1d_gs_type), DIMENSION(:, :), POINTER :: drho_g_a, drho_g_b
1084 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r_a, rho_r_b, tau_r_a, tau_r_b
1085 TYPE(pw_r3d_rs_type), DIMENSION(:, :), POINTER :: drho_r_a, drho_r_b
1086 TYPE(pw_r3d_rs_type), POINTER :: rho_r_sccs_a, rho_r_sccs_b
1087
1088 CALL timeset(routinen, handle)
1089
1090 NULLIFY (rho_ao_a, rho_ao_im_a, rho_r_a, rho_g_a, drho_r_a, &
1091 drho_g_a, tau_r_a, tau_g_a, tot_rho_r_a, tot_rho_g_a, rho_r_sccs_a)
1092
1093 CALL qs_rho_get(rhoa, &
1094 rho_ao=rho_ao_a, &
1095 rho_ao_im=rho_ao_im_a, &
1096 rho_r=rho_r_a, &
1097 rho_g=rho_g_a, &
1098 drho_r=drho_r_a, &
1099 drho_g=drho_g_a, &
1100 tau_r=tau_r_a, &
1101 tau_g=tau_g_a, &
1102 tot_rho_r=tot_rho_r_a, &
1103 tot_rho_g=tot_rho_g_a, &
1104 rho_r_sccs=rho_r_sccs_a)
1105
1106 NULLIFY (rho_ao_b, rho_ao_im_b, rho_r_b, rho_g_b, drho_r_b, &
1107 drho_g_b, tau_r_b, tau_g_b, tot_rho_r_b, tot_rho_g_b, rho_r_sccs_b)
1108
1109 CALL qs_rho_get(rhob, &
1110 rho_ao=rho_ao_b, &
1111 rho_ao_im=rho_ao_im_b, &
1112 rho_r=rho_r_b, &
1113 rho_g=rho_g_b, &
1114 drho_r=drho_r_b, &
1115 drho_g=drho_g_b, &
1116 tau_r=tau_r_b, &
1117 tau_g=tau_g_b, &
1118 tot_rho_r=tot_rho_r_b, &
1119 tot_rho_g=tot_rho_g_b, &
1120 rho_r_sccs=rho_r_sccs_b)
1121 ! rho_ao
1122 IF (ASSOCIATED(rho_ao_a) .AND. ASSOCIATED(rho_ao_b)) THEN
1123 CALL dbcsr_add(rho_ao_a(2)%matrix, rho_ao_b(1)%matrix, alpha, beta)
1124 END IF
1125
1126 ! rho_ao_im
1127 IF (ASSOCIATED(rho_ao_im_a) .AND. ASSOCIATED(rho_ao_im_b)) THEN
1128 CALL dbcsr_add(rho_ao_im_a(2)%matrix, rho_ao_im_b(1)%matrix, alpha, beta)
1129 END IF
1130
1131 ! rho_r
1132 IF (ASSOCIATED(rho_r_a) .AND. ASSOCIATED(rho_r_b)) THEN
1133 CALL pw_axpy(rho_r_b(1), rho_r_a(2), beta, alpha)
1134 END IF
1135
1136 ! rho_g
1137 IF (ASSOCIATED(rho_g_a) .AND. ASSOCIATED(rho_g_b)) THEN
1138 CALL pw_axpy(rho_g_b(1), rho_g_a(2), beta, alpha)
1139 END IF
1140
1141 ! SCCS
1142 IF (ASSOCIATED(rho_r_sccs_a) .AND. ASSOCIATED(rho_r_sccs_b)) THEN
1143 CALL pw_axpy(rho_r_sccs_b, rho_r_sccs_a, beta, alpha)
1144 END IF
1145
1146 ! drho_r
1147 IF (ASSOCIATED(drho_r_a) .AND. ASSOCIATED(drho_r_b)) THEN
1148 cpassert(ASSOCIATED(drho_r_a) .AND. ASSOCIATED(drho_r_b)) ! not implemented
1149 END IF
1150
1151 ! drho_g
1152 IF (ASSOCIATED(drho_g_a) .AND. ASSOCIATED(drho_g_b)) THEN
1153 cpassert(ASSOCIATED(drho_g_a) .AND. ASSOCIATED(drho_g_b)) ! not implemented
1154 END IF
1155
1156 ! tau_r
1157 IF (ASSOCIATED(tau_r_a) .AND. ASSOCIATED(tau_r_b)) THEN
1158 CALL pw_axpy(tau_r_b(1), tau_r_a(2), beta, alpha)
1159 END IF
1160
1161 ! tau_g
1162 IF (ASSOCIATED(tau_g_a) .AND. ASSOCIATED(tau_g_b)) THEN
1163 CALL pw_axpy(tau_g_b(1), tau_g_a(2), beta, alpha)
1164 END IF
1165
1166 ! tot_rho_r
1167 IF (ASSOCIATED(tot_rho_r_a) .AND. ASSOCIATED(tot_rho_r_b)) THEN
1168 tot_rho_r_a(2) = alpha*tot_rho_r_a(2) + beta*tot_rho_r_b(1)
1169 END IF
1170
1171 ! tot_rho_g
1172 IF (ASSOCIATED(tot_rho_g_a) .AND. ASSOCIATED(tot_rho_g_b)) THEN
1173 tot_rho_g_a(2) = alpha*tot_rho_g_a(2) + beta*tot_rho_g_b(1)
1174 END IF
1175
1176 CALL timestop(handle)
1177
1178 END SUBROUTINE qs_rho_scale_and_add_b
1179
1180! **************************************************************************************************
1181!> \brief rhoa = alpha*rhoa+beta*rhob
1182!> \param rhoa ...
1183!> \param rhob ...
1184!> \param alpha ...
1185!> \param beta ...
1186! **************************************************************************************************
1187 SUBROUTINE qs_rho_scale_and_add(rhoa, rhob, alpha, beta)
1188
1189 TYPE(qs_rho_type), INTENT(IN) :: rhoa, rhob
1190 REAL(kind=dp), INTENT(IN) :: alpha, beta
1191
1192 CHARACTER(len=*), PARAMETER :: routinen = 'qs_rho_scale_and_add'
1193
1194 INTEGER :: handle, i, j, nspina, nspinb, nspins
1195 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_g_a, tot_rho_g_b, tot_rho_r_a, &
1196 tot_rho_r_b
1197 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao_a, rho_ao_b, rho_ao_im_a, &
1198 rho_ao_im_b
1199 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g_a, rho_g_b, tau_g_a, tau_g_b
1200 TYPE(pw_c1d_gs_type), DIMENSION(:, :), POINTER :: drho_g_a, drho_g_b
1201 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r_a, rho_r_b, tau_r_a, tau_r_b
1202 TYPE(pw_r3d_rs_type), DIMENSION(:, :), POINTER :: drho_r_a, drho_r_b
1203 TYPE(pw_r3d_rs_type), POINTER :: rho_r_sccs_a, rho_r_sccs_b
1204
1205 CALL timeset(routinen, handle)
1206
1207 NULLIFY (rho_ao_a, rho_ao_im_a, rho_r_a, rho_g_a, drho_r_a, &
1208 drho_g_a, tau_r_a, tau_g_a, tot_rho_r_a, tot_rho_g_a, rho_r_sccs_a)
1209
1210 CALL qs_rho_get(rhoa, &
1211 rho_ao=rho_ao_a, &
1212 rho_ao_im=rho_ao_im_a, &
1213 rho_r=rho_r_a, &
1214 rho_g=rho_g_a, &
1215 drho_r=drho_r_a, &
1216 drho_g=drho_g_a, &
1217 tau_r=tau_r_a, &
1218 tau_g=tau_g_a, &
1219 tot_rho_r=tot_rho_r_a, &
1220 tot_rho_g=tot_rho_g_a, &
1221 rho_r_sccs=rho_r_sccs_a)
1222
1223 NULLIFY (rho_ao_b, rho_ao_im_b, rho_r_b, rho_g_b, drho_r_b, &
1224 drho_g_b, tau_r_b, tau_g_b, tot_rho_r_b, tot_rho_g_b, rho_r_sccs_b)
1225
1226 CALL qs_rho_get(rhob, &
1227 rho_ao=rho_ao_b, &
1228 rho_ao_im=rho_ao_im_b, &
1229 rho_r=rho_r_b, &
1230 rho_g=rho_g_b, &
1231 drho_r=drho_r_b, &
1232 drho_g=drho_g_b, &
1233 tau_r=tau_r_b, &
1234 tau_g=tau_g_b, &
1235 tot_rho_r=tot_rho_r_b, &
1236 tot_rho_g=tot_rho_g_b, &
1237 rho_r_sccs=rho_r_sccs_b)
1238 ! rho_ao
1239 IF (ASSOCIATED(rho_ao_a) .AND. ASSOCIATED(rho_ao_b)) THEN
1240 nspina = SIZE(rho_ao_a)
1241 nspinb = SIZE(rho_ao_b)
1242 nspins = min(nspina, nspinb)
1243 DO i = 1, nspins
1244 CALL dbcsr_add(rho_ao_a(i)%matrix, rho_ao_b(i)%matrix, alpha, beta)
1245 END DO
1246 END IF
1247
1248 ! rho_ao_im
1249 IF (ASSOCIATED(rho_ao_im_a) .AND. ASSOCIATED(rho_ao_im_b)) THEN
1250 nspina = SIZE(rho_ao_im_a)
1251 nspinb = SIZE(rho_ao_im_b)
1252 nspins = min(nspina, nspinb)
1253 DO i = 1, nspins
1254 CALL dbcsr_add(rho_ao_im_a(i)%matrix, rho_ao_im_b(i)%matrix, alpha, beta)
1255 END DO
1256 END IF
1257
1258 ! rho_r
1259 IF (ASSOCIATED(rho_r_a) .AND. ASSOCIATED(rho_r_b)) THEN
1260 nspina = SIZE(rho_ao_a)
1261 nspinb = SIZE(rho_ao_b)
1262 nspins = min(nspina, nspinb)
1263 DO i = 1, nspins
1264 CALL pw_axpy(rho_r_b(i), rho_r_a(i), beta, alpha)
1265 END DO
1266 END IF
1267
1268 ! rho_g
1269 IF (ASSOCIATED(rho_g_a) .AND. ASSOCIATED(rho_g_b)) THEN
1270 nspina = SIZE(rho_ao_a)
1271 nspinb = SIZE(rho_ao_b)
1272 nspins = min(nspina, nspinb)
1273 DO i = 1, nspins
1274 CALL pw_axpy(rho_g_b(i), rho_g_a(i), beta, alpha)
1275 END DO
1276 END IF
1277
1278 ! SCCS
1279 IF (ASSOCIATED(rho_r_sccs_a) .AND. ASSOCIATED(rho_r_sccs_b)) THEN
1280 CALL pw_axpy(rho_r_sccs_b, rho_r_sccs_a, beta, alpha)
1281 END IF
1282
1283 ! drho_r
1284 IF (ASSOCIATED(drho_r_a) .AND. ASSOCIATED(drho_r_b)) THEN
1285 cpassert(all(shape(drho_r_a) == shape(drho_r_b))) ! not implemented
1286 DO j = 1, SIZE(drho_r_a, 2)
1287 DO i = 1, SIZE(drho_r_a, 1)
1288 CALL pw_axpy(drho_r_b(i, j), drho_r_a(i, j), beta, alpha)
1289 END DO
1290 END DO
1291 END IF
1292
1293 ! drho_g
1294 IF (ASSOCIATED(drho_g_a) .AND. ASSOCIATED(drho_g_b)) THEN
1295 cpassert(all(shape(drho_g_a) == shape(drho_g_b))) ! not implemented
1296 DO j = 1, SIZE(drho_g_a, 2)
1297 DO i = 1, SIZE(drho_g_a, 1)
1298 CALL pw_axpy(drho_g_b(i, j), drho_g_a(i, j), beta, alpha)
1299 END DO
1300 END DO
1301 END IF
1302
1303 ! tau_r
1304 IF (ASSOCIATED(tau_r_a) .AND. ASSOCIATED(tau_r_b)) THEN
1305 nspina = SIZE(rho_ao_a)
1306 nspinb = SIZE(rho_ao_b)
1307 nspins = min(nspina, nspinb)
1308 DO i = 1, nspins
1309 CALL pw_axpy(tau_r_b(i), tau_r_a(i), beta, alpha)
1310 END DO
1311 END IF
1312
1313 ! tau_g
1314 IF (ASSOCIATED(tau_g_a) .AND. ASSOCIATED(tau_g_b)) THEN
1315 nspina = SIZE(rho_ao_a)
1316 nspinb = SIZE(rho_ao_b)
1317 nspins = min(nspina, nspinb)
1318 DO i = 1, nspins
1319 CALL pw_axpy(tau_g_b(i), tau_g_a(i), beta, alpha)
1320 END DO
1321 END IF
1322
1323 ! tot_rho_r
1324 IF (ASSOCIATED(tot_rho_r_a) .AND. ASSOCIATED(tot_rho_r_b)) THEN
1325 nspina = SIZE(rho_ao_a)
1326 nspinb = SIZE(rho_ao_b)
1327 nspins = min(nspina, nspinb)
1328 DO i = 1, nspins
1329 tot_rho_r_a(i) = alpha*tot_rho_r_a(i) + beta*tot_rho_r_b(i)
1330 END DO
1331 END IF
1332
1333 ! tot_rho_g
1334 IF (ASSOCIATED(tot_rho_g_a) .AND. ASSOCIATED(tot_rho_g_b)) THEN
1335 nspina = SIZE(rho_ao_a)
1336 nspinb = SIZE(rho_ao_b)
1337 nspins = min(nspina, nspinb)
1338 DO i = 1, nspins
1339 tot_rho_g_a(i) = alpha*tot_rho_g_a(i) + beta*tot_rho_g_b(i)
1340 END DO
1341 END IF
1342
1343 CALL timestop(handle)
1344
1345 END SUBROUTINE qs_rho_scale_and_add
1346
1347! **************************************************************************************************
1348!> \brief Duplicates a pointer physically
1349!> \param rho_input The rho structure to be duplicated
1350!> \param rho_output The duplicate rho structure
1351!> \param qs_env The QS environment from which the auxiliary PW basis-set
1352!> pool is taken
1353!> \par History
1354!> 07.2005 initial create [tdk]
1355!> \author Thomas D. Kuehne (tkuehne@phys.chem.ethz.ch)
1356!> \note
1357!> Associated pointers are deallocated, nullified pointers are NOT accepted!
1358! **************************************************************************************************
1359 SUBROUTINE duplicate_rho_type(rho_input, rho_output, qs_env)
1360
1361 TYPE(qs_rho_type), INTENT(INOUT) :: rho_input, rho_output
1362 TYPE(qs_environment_type), POINTER :: qs_env
1363
1364 CHARACTER(len=*), PARAMETER :: routinen = 'duplicate_rho_type'
1365
1366 INTEGER :: handle, i, j, nspins
1367 LOGICAL :: complex_rho_ao_in, drho_g_valid_in, drho_r_valid_in, rho_g_valid_in, &
1368 rho_r_valid_in, soft_valid_in, tau_g_valid_in, tau_r_valid_in
1369 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_g_in, tot_rho_g_out, &
1370 tot_rho_r_in, tot_rho_r_out
1371 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao_im_in, rho_ao_im_out, rho_ao_in, &
1372 rho_ao_out
1373 TYPE(dft_control_type), POINTER :: dft_control
1374 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g_in, rho_g_out, tau_g_in, tau_g_out
1375 TYPE(pw_c1d_gs_type), DIMENSION(:, :), POINTER :: drho_g_in, drho_g_out
1376 TYPE(pw_env_type), POINTER :: pw_env
1377 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1378 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r_in, rho_r_out, tau_r_in, tau_r_out
1379 TYPE(pw_r3d_rs_type), DIMENSION(:, :), POINTER :: drho_r_in, drho_r_out
1380 TYPE(pw_r3d_rs_type), POINTER :: rho_r_sccs_in, rho_r_sccs_out
1381
1382 CALL timeset(routinen, handle)
1383
1384 NULLIFY (dft_control, pw_env, auxbas_pw_pool)
1385 NULLIFY (rho_ao_in, rho_ao_out, rho_ao_im_in, rho_ao_im_out)
1386 NULLIFY (rho_r_in, rho_r_out, rho_g_in, rho_g_out, drho_r_in, drho_r_out)
1387 NULLIFY (drho_g_in, drho_g_out, tau_r_in, tau_r_out, tau_g_in, tau_g_out)
1388 NULLIFY (tot_rho_r_in, tot_rho_r_out, tot_rho_g_in, tot_rho_g_out)
1389 NULLIFY (rho_r_sccs_in, rho_r_sccs_out)
1390
1391 cpassert(ASSOCIATED(qs_env))
1392
1393 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, dft_control=dft_control)
1394 CALL pw_env_get(pw_env=pw_env, auxbas_pw_pool=auxbas_pw_pool)
1395 nspins = dft_control%nspins
1396
1397 CALL qs_rho_clear(rho_output)
1398
1399 CALL qs_rho_get(rho_input, &
1400 rho_ao=rho_ao_in, &
1401 rho_ao_im=rho_ao_im_in, &
1402 rho_r=rho_r_in, &
1403 rho_g=rho_g_in, &
1404 drho_r=drho_r_in, &
1405 drho_g=drho_g_in, &
1406 tau_r=tau_r_in, &
1407 tau_g=tau_g_in, &
1408 tot_rho_r=tot_rho_r_in, &
1409 tot_rho_g=tot_rho_g_in, &
1410 rho_g_valid=rho_g_valid_in, &
1411 rho_r_valid=rho_r_valid_in, &
1412 drho_g_valid=drho_g_valid_in, &
1413 drho_r_valid=drho_r_valid_in, &
1414 tau_r_valid=tau_r_valid_in, &
1415 tau_g_valid=tau_g_valid_in, &
1416 rho_r_sccs=rho_r_sccs_in, &
1417 soft_valid=soft_valid_in, &
1418 complex_rho_ao=complex_rho_ao_in)
1419
1420 ! rho_ao
1421 IF (ASSOCIATED(rho_ao_in)) THEN
1422 CALL dbcsr_allocate_matrix_set(rho_ao_out, nspins)
1423 CALL qs_rho_set(rho_output, rho_ao=rho_ao_out)
1424 DO i = 1, nspins
1425 ALLOCATE (rho_ao_out(i)%matrix)
1426 CALL dbcsr_copy(rho_ao_out(i)%matrix, rho_ao_in(i)%matrix, &
1427 name="myDensityMatrix_for_Spin_"//trim(adjustl(cp_to_string(i))))
1428 CALL dbcsr_set(rho_ao_out(i)%matrix, 0.0_dp)
1429 END DO
1430 END IF
1431
1432 ! rho_ao_im
1433 IF (ASSOCIATED(rho_ao_im_in)) THEN
1434 CALL dbcsr_allocate_matrix_set(rho_ao_im_out, nspins)
1435 CALL qs_rho_set(rho_output, rho_ao=rho_ao_im_out)
1436 DO i = 1, nspins
1437 ALLOCATE (rho_ao_im_out(i)%matrix)
1438 CALL dbcsr_copy(rho_ao_im_out(i)%matrix, rho_ao_im_in(i)%matrix, &
1439 name="myImagDensityMatrix_for_Spin_"//trim(adjustl(cp_to_string(i))))
1440 CALL dbcsr_set(rho_ao_im_out(i)%matrix, 0.0_dp)
1441 END DO
1442 END IF
1443
1444 ! rho_r
1445 IF (ASSOCIATED(rho_r_in)) THEN
1446 ALLOCATE (rho_r_out(nspins))
1447 CALL qs_rho_set(rho_output, rho_r=rho_r_out)
1448 DO i = 1, nspins
1449 CALL auxbas_pw_pool%create_pw(rho_r_out(i))
1450 CALL pw_copy(rho_r_in(i), rho_r_out(i))
1451 END DO
1452 END IF
1453
1454 ! rho_g
1455 IF (ASSOCIATED(rho_g_in)) THEN
1456 ALLOCATE (rho_g_out(nspins))
1457 CALL qs_rho_set(rho_output, rho_g=rho_g_out)
1458 DO i = 1, nspins
1459 CALL auxbas_pw_pool%create_pw(rho_g_out(i))
1460 CALL pw_copy(rho_g_in(i), rho_g_out(i))
1461 END DO
1462 END IF
1463
1464 ! SCCS
1465 IF (ASSOCIATED(rho_r_sccs_in)) THEN
1466 CALL qs_rho_set(rho_output, rho_r_sccs=rho_r_sccs_out)
1467 CALL auxbas_pw_pool%create_pw(rho_r_sccs_out)
1468 CALL pw_copy(rho_r_sccs_in, rho_r_sccs_out)
1469 END IF
1470
1471 ! drho_r and drho_g are only needed if calculated by collocation
1472 IF (dft_control%drho_by_collocation) THEN
1473 ! drho_r
1474 IF (ASSOCIATED(drho_r_in)) THEN
1475 ALLOCATE (drho_r_out(3, nspins))
1476 CALL qs_rho_set(rho_output, drho_r=drho_r_out)
1477 DO j = 1, nspins
1478 DO i = 1, 3
1479 CALL auxbas_pw_pool%create_pw(drho_r_out(i, j))
1480 CALL pw_copy(drho_r_in(i, j), drho_r_out(i, j))
1481 END DO
1482 END DO
1483 END IF
1484
1485 ! drho_g
1486 IF (ASSOCIATED(drho_g_in)) THEN
1487 ALLOCATE (drho_g_out(3, nspins))
1488 CALL qs_rho_set(rho_output, drho_g=drho_g_out)
1489 DO j = 1, nspins
1490 DO i = 1, 3
1491 CALL auxbas_pw_pool%create_pw(drho_g_out(i, j))
1492 CALL pw_copy(drho_g_in(i, j), drho_g_out(i, j))
1493 END DO
1494 END DO
1495 END IF
1496 END IF
1497
1498 ! tau_r and tau_g are only needed in the case of Meta-GGA XC-functionals
1499 ! are used. Therefore they are only allocated if
1500 ! dft_control%use_kinetic_energy_density is true
1501 IF (dft_control%use_kinetic_energy_density) THEN
1502 ! tau_r
1503 IF (ASSOCIATED(tau_r_in)) THEN
1504 ALLOCATE (tau_r_out(nspins))
1505 CALL qs_rho_set(rho_output, tau_r=tau_r_out)
1506 DO i = 1, nspins
1507 CALL auxbas_pw_pool%create_pw(tau_r_out(i))
1508 CALL pw_copy(tau_r_in(i), tau_r_out(i))
1509 END DO
1510 END IF
1511
1512 ! tau_g
1513 IF (ASSOCIATED(tau_g_in)) THEN
1514 ALLOCATE (tau_g_out(nspins))
1515 CALL qs_rho_set(rho_output, tau_g=tau_g_out)
1516 DO i = 1, nspins
1517 CALL auxbas_pw_pool%create_pw(tau_g_out(i))
1518 CALL pw_copy(tau_g_in(i), tau_g_out(i))
1519 END DO
1520 END IF
1521 END IF
1522
1523 CALL qs_rho_set(rho_output, &
1524 rho_g_valid=rho_g_valid_in, &
1525 rho_r_valid=rho_r_valid_in, &
1526 drho_g_valid=drho_g_valid_in, &
1527 drho_r_valid=drho_r_valid_in, &
1528 tau_r_valid=tau_r_valid_in, &
1529 tau_g_valid=tau_g_valid_in, &
1530 soft_valid=soft_valid_in, &
1531 complex_rho_ao=complex_rho_ao_in)
1532
1533 ! tot_rho_r
1534 IF (ASSOCIATED(tot_rho_r_in)) THEN
1535 ALLOCATE (tot_rho_r_out(nspins))
1536 CALL qs_rho_set(rho_output, tot_rho_r=tot_rho_r_out)
1537 DO i = 1, nspins
1538 tot_rho_r_out(i) = tot_rho_r_in(i)
1539 END DO
1540 END IF
1541
1542 ! tot_rho_g
1543 IF (ASSOCIATED(tot_rho_g_in)) THEN
1544 ALLOCATE (tot_rho_g_out(nspins))
1545 CALL qs_rho_set(rho_output, tot_rho_g=tot_rho_g_out)
1546 DO i = 1, nspins
1547 tot_rho_g_out(i) = tot_rho_g_in(i)
1548 END DO
1549
1550 END IF
1551
1552 CALL timestop(handle)
1553
1554 END SUBROUTINE duplicate_rho_type
1555
1556! **************************************************************************************************
1557!> \brief (Re-)allocates rho_ao_im from real part rho_ao
1558!> \param rho ...
1559!> \param qs_env ...
1560! **************************************************************************************************
1561 SUBROUTINE allocate_rho_ao_imag_from_real(rho, qs_env)
1562 TYPE(qs_rho_type), POINTER :: rho
1563 TYPE(qs_environment_type), POINTER :: qs_env
1564
1565 CHARACTER(LEN=default_string_length) :: headline
1566 INTEGER :: i, ic, nimages, nspins
1567 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_im_kp, rho_ao_kp
1568 TYPE(dbcsr_type), POINTER :: template
1569 TYPE(dft_control_type), POINTER :: dft_control
1570 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1571 POINTER :: sab_orb
1572
1573 NULLIFY (rho_ao_im_kp, rho_ao_kp, dft_control, template, sab_orb)
1574
1575 CALL get_qs_env(qs_env, &
1576 dft_control=dft_control, &
1577 sab_orb=sab_orb)
1578
1579 CALL qs_rho_get(rho, rho_ao_im_kp=rho_ao_im_kp, rho_ao_kp=rho_ao_kp)
1580
1581 nspins = dft_control%nspins
1582 nimages = dft_control%nimages
1583
1584 cpassert(nspins == SIZE(rho_ao_kp, 1))
1585 cpassert(nimages == SIZE(rho_ao_kp, 2))
1586
1587 CALL dbcsr_allocate_matrix_set(rho_ao_im_kp, nspins, nimages)
1588 CALL qs_rho_set(rho, rho_ao_im_kp=rho_ao_im_kp)
1589 DO i = 1, nspins
1590 DO ic = 1, nimages
1591 IF (nspins > 1) THEN
1592 IF (i == 1) THEN
1593 headline = "IMAGINARY PART OF DENSITY MATRIX FOR ALPHA SPIN"
1594 ELSE
1595 headline = "IMAGINARY PART OF DENSITY MATRIX FOR BETA SPIN"
1596 END IF
1597 ELSE
1598 headline = "IMAGINARY PART OF DENSITY MATRIX"
1599 END IF
1600 ALLOCATE (rho_ao_im_kp(i, ic)%matrix)
1601 template => rho_ao_kp(i, ic)%matrix ! base on real part, but anti-symmetric
1602 CALL dbcsr_create(matrix=rho_ao_im_kp(i, ic)%matrix, template=template, &
1603 name=trim(headline), matrix_type=dbcsr_type_antisymmetric)
1604 CALL cp_dbcsr_alloc_block_from_nbl(rho_ao_im_kp(i, ic)%matrix, sab_orb)
1605 CALL dbcsr_set(rho_ao_im_kp(i, ic)%matrix, 0.0_dp)
1606 END DO
1607 END DO
1608
1609 END SUBROUTINE allocate_rho_ao_imag_from_real
1610
1611END MODULE qs_rho_methods
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
pw_methods::pw_axpy
Definition pw_methods.F:165
pw_methods::pw_copy
Definition pw_methods.F:146
pw_methods::pw_scale
Definition pw_methods.F:94
pw_methods::pw_zero
Definition pw_methods.F:83
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
admm_types::get_admm_env
subroutine, public get_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Get routine for the ADMM env.
Definition admm_types.F:599
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_scale
subroutine, public dbcsr_scale(matrix, alpha_scalar)
...
Definition cp_dbcsr_api.F:1188
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:371
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:254
cp_dbcsr_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method, gamma_centered)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:529
lri_environment_methods
Calculates integral matrices for LRIGPW method lri : local resolution of the identity.
Definition lri_environment_methods.F:18
lri_environment_methods::calculate_lri_densities
subroutine, public calculate_lri_densities(lri_env, lri_density, qs_env, pmatrix, cell_to_index, lri_rho_struct, atomic_kind_set, para_env, response_density)
performs the fitting of the density and distributes the fitted density on the grid
Definition lri_environment_methods.F:569
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition lri_environment_types.F:18
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_methods
Definition pw_methods.F:25
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_collocate_density
Calculate the plane wave density by collocating the primitive Gaussian functions (pgf).
Definition qs_collocate_density.F:38
qs_collocate_density::calculate_drho_elec
subroutine, public calculate_drho_elec(matrix_p, matrix_p_kp, drho, drho_gspace, qs_env, soft_valid, basis_type)
computes the gradient of the density corresponding to a given density matrix on the grid
Definition qs_collocate_density.F:1886
qs_collocate_density::calculate_rho_elec
subroutine, public calculate_rho_elec(matrix_p, matrix_p_kp, rho, rho_gspace, total_rho, ks_env, soft_valid, compute_tau, compute_grad, basis_type, der_type, idir, task_list_external, pw_env_external)
computes the density corresponding to a given density matrix on the grid
Definition qs_collocate_density.F:1720
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:534
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, mimic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, rhoz_cneo_set, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1120
qs_harris_types
Types needed for a for a Harris model calculation.
Definition qs_harris_types.F:14
qs_harris_utils
Harris method environment setup and handling.
Definition qs_harris_utils.F:14
qs_harris_utils::calculate_harris_density
subroutine, public calculate_harris_density(qs_env, rhoin, rho_struct)
...
Definition qs_harris_utils.F:302
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:343
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_oce_types
Definition qs_oce_types.F:8
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::calculate_rho_atom_coeff
subroutine, public calculate_rho_atom_coeff(qs_env, rho_ao, rho_atom_set, qs_kind_set, oce, sab, para_env)
...
Definition qs_rho_atom_methods.F:561
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_update_tddfpt
subroutine, public qs_rho_update_tddfpt(rho_struct, qs_env, pw_env_external, task_list_external, para_env_external, tddfpt_lri_env, tddfpt_lri_density)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g
Definition qs_rho_methods.F:681
qs_rho_methods::allocate_rho_ao_imag_from_real
subroutine, public allocate_rho_ao_imag_from_real(rho, qs_env)
(Re-)allocates rho_ao_im from real part rho_ao
Definition qs_rho_methods.F:1562
qs_rho_methods::qs_rho_update_rho
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
Definition qs_rho_methods.F:380
qs_rho_methods::duplicate_rho_type
subroutine, public duplicate_rho_type(rho_input, rho_output, qs_env)
Duplicates a pointer physically.
Definition qs_rho_methods.F:1360
qs_rho_methods::qs_rho_scale_and_add_b
subroutine, public qs_rho_scale_and_add_b(rhoa, rhob, alpha, beta)
rhoa(2) = alpha*rhoa(2)+beta*rhob(1)
Definition qs_rho_methods.F:1071
qs_rho_methods::qs_rho_copy
subroutine, public qs_rho_copy(rho_input, rho_output, auxbas_pw_pool, mspin)
Allocate a density structure and fill it with data from an input structure SIZE(rho_input) == mspin =...
Definition qs_rho_methods.F:777
qs_rho_methods::qs_rho_scale_and_add
subroutine, public qs_rho_scale_and_add(rhoa, rhob, alpha, beta)
rhoa = alpha*rhoa+beta*rhob
Definition qs_rho_methods.F:1188
qs_rho_methods::qs_rho_rebuild
subroutine, public qs_rho_rebuild(rho, qs_env, rebuild_ao, rebuild_grids, admm, pw_env_external)
rebuilds rho (if necessary allocating and initializing it)
Definition qs_rho_methods.F:99
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_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_clear
subroutine, public qs_rho_clear(rho_struct)
Deallocates all components, without deallocating rho_struct itself.
Definition qs_rho_types.F:127
ri_environment_methods
Calculates integral matrices for RIGPW method.
Definition ri_environment_methods.F:18
ri_environment_methods::calculate_ri_densities
subroutine, public calculate_ri_densities(lri_env, qs_env, pmatrix, lri_rho_struct, atomic_kind_set, para_env)
performs the fitting of the density and distributes the fitted density on the grid
Definition ri_environment_methods.F:358
task_list_types
types for task lists
Definition task_list_types.F:14
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cp_control_types::dft_control_type
Definition cp_control_types.F:757
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:175
lri_environment_types::lri_density_type
Definition lri_environment_types.F:359
lri_environment_types::lri_environment_type
Definition lri_environment_types.F:271
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:750
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
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_environment_types::qs_environment_type
Definition qs_environment_types.F:222
qs_harris_types::harris_type
Contains information on the Harris method.
Definition qs_harris_types.F:63
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:190
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:45
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_oce_types::oce_matrix_type
Definition qs_oce_types.F:37
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
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
task_list_types::task_list_type
Definition task_list_types.F:58