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dm_ls_scf_qs.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routines for a linear scaling quickstep SCF run based on the density
10!> matrix, with a focus on the interface between dm_ls_scf and qs
11!> \par History
12!> 2011.04 created [Joost VandeVondele]
13!> \author Joost VandeVondele
14! **************************************************************************************************
15MODULE dm_ls_scf_qs
16 USE atomic_kind_types, ONLY: atomic_kind_type
17 USE cp_control_types, ONLY: dft_control_type
18 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
19 USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
20 USE cp_log_handling, ONLY: cp_get_default_logger,&
21 cp_logger_get_default_unit_nr,&
22 cp_logger_type
23 USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
24 USE dbcsr_api, ONLY: &
25 dbcsr_complete_redistribute, dbcsr_copy, dbcsr_copy_into_existing, dbcsr_create, &
26 dbcsr_desymmetrize, dbcsr_distribution_get, dbcsr_distribution_hold, &
27 dbcsr_distribution_new, dbcsr_distribution_release, dbcsr_distribution_type, &
28 dbcsr_finalize, dbcsr_get_info, dbcsr_multiply, dbcsr_nblkrows_total, dbcsr_p_type, &
29 dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_real_8
30 USE dm_ls_scf_types, ONLY: ls_cluster_atomic,&
31 ls_cluster_molecular,&
32 ls_mstruct_type,&
33 ls_scf_env_type
34 USE input_constants, ONLY: ls_cluster_atomic,&
35 ls_cluster_molecular
36 USE kinds, ONLY: default_string_length,&
37 dp
38 USE message_passing, ONLY: mp_para_env_type
39 USE particle_list_types, ONLY: particle_list_type
40 USE particle_types, ONLY: particle_type
41 USE pw_env_types, ONLY: pw_env_get,&
42 pw_env_type
43 USE pw_methods, ONLY: pw_zero
44 USE pw_pool_types, ONLY: pw_pool_p_type,&
45 pw_pool_type
46 USE pw_types, ONLY: pw_c1d_gs_type,&
47 pw_r3d_rs_type
48 USE qs_atomic_block, ONLY: calculate_atomic_block_dm
49 USE qs_collocate_density, ONLY: calculate_rho_elec
50 USE qs_density_mixing_types, ONLY: direct_mixing_nr,&
51 gspace_mixing_nr
52 USE qs_energy_types, ONLY: qs_energy_type
53 USE qs_environment_types, ONLY: get_qs_env,&
54 qs_environment_type
55 USE qs_gspace_mixing, ONLY: gspace_mixing
56 USE qs_initial_guess, ONLY: calculate_mopac_dm
57 USE qs_kind_types, ONLY: qs_kind_type
58 USE qs_ks_methods, ONLY: qs_ks_update_qs_env
59 USE qs_ks_types, ONLY: qs_ks_did_change,&
60 qs_ks_env_type,&
61 set_ks_env
62 USE qs_mixing_utils, ONLY: charge_mixing_init,&
63 mixing_allocate,&
64 mixing_init
65 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
66 USE qs_rho_atom_types, ONLY: rho_atom_type
67 USE qs_rho_methods, ONLY: qs_rho_update_rho
68 USE qs_rho_types, ONLY: qs_rho_get,&
69 qs_rho_type
70 USE qs_subsys_types, ONLY: qs_subsys_get,&
71 qs_subsys_type
72#include "./base/base_uses.f90"
73
74 IMPLICIT NONE
75
76 PRIVATE
77
78 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dm_ls_scf_qs'
79
80 PUBLIC :: matrix_ls_create, matrix_qs_to_ls, matrix_ls_to_qs, ls_scf_init_qs, &
81 ls_scf_dm_to_ks, ls_scf_qs_atomic_guess, write_matrix_to_cube, rho_mixing_ls_init, &
82 matrix_decluster
83
84CONTAINS
85
86! **************************************************************************************************
87!> \brief create a matrix for use (and as a template) in ls based on a qs template
88!> \param matrix_ls ...
89!> \param matrix_qs ...
90!> \param ls_mstruct ...
91!> \par History
92!> 2011.03 created [Joost VandeVondele]
93!> 2015.09 add support for PAO [Ole Schuett]
94!> \author Joost VandeVondele
95! **************************************************************************************************
96 SUBROUTINE matrix_ls_create(matrix_ls, matrix_qs, ls_mstruct)
97 TYPE(dbcsr_type) :: matrix_ls, matrix_qs
98 TYPE(ls_mstruct_type), INTENT(IN) :: ls_mstruct
99
100 CHARACTER(len=*), PARAMETER :: routinen = 'matrix_ls_create'
101
102 CHARACTER(len=default_string_length) :: name
103 INTEGER :: handle, iatom, imol, jatom, &
104 ls_data_type, natom, nmol
105 INTEGER, ALLOCATABLE, DIMENSION(:), TARGET :: atom_to_cluster, atom_to_cluster_primus, &
106 clustered_blk_sizes, primus_of_mol
107 INTEGER, DIMENSION(:), POINTER :: clustered_col_dist, clustered_row_dist, &
108 ls_blk_sizes, ls_col_dist, ls_row_dist
109 TYPE(dbcsr_distribution_type) :: ls_dist, ls_dist_clustered
110
111 CALL timeset(routinen, handle)
112
113 ! Defaults -----------------------------------------------------------------------------------
114 CALL dbcsr_get_info(matrix_qs, col_blk_size=ls_blk_sizes, distribution=ls_dist)
115 CALL dbcsr_distribution_hold(ls_dist)
116 CALL dbcsr_distribution_get(ls_dist, row_dist=ls_row_dist, col_dist=ls_col_dist)
117 ls_data_type = dbcsr_type_real_8
118
119 ! PAO ----------------------------------------------------------------------------------------
120 IF (ls_mstruct%do_pao) THEN
121 CALL dbcsr_get_info(ls_mstruct%matrix_A, col_blk_size=ls_blk_sizes)
122 END IF
123
124 ! Clustering ---------------------------------------------------------------------------------
125 SELECT CASE (ls_mstruct%cluster_type)
126 CASE (ls_cluster_atomic)
127 ! do nothing
128 CASE (ls_cluster_molecular)
129 ! create format of the clustered matrix
130 natom = dbcsr_nblkrows_total(matrix_qs)
131 nmol = maxval(ls_mstruct%atom_to_molecule)
132 ALLOCATE (atom_to_cluster_primus(natom))
133 ALLOCATE (atom_to_cluster(natom))
134 ALLOCATE (primus_of_mol(nmol))
135 DO iatom = 1, natom
136 atom_to_cluster(iatom) = ls_mstruct%atom_to_molecule(iatom)
137 ! the first atom of the molecule is the primus
138 ! if the number of atoms per molecule is independent of system size, this is not a quadratic loop
139 ! it assumes that all atoms of the molecule are consecutive.
140 DO jatom = iatom, 1, -1
141 IF (ls_mstruct%atom_to_molecule(jatom) == atom_to_cluster(iatom)) THEN
142 atom_to_cluster_primus(iatom) = jatom
143 ELSE
144 EXIT
145 END IF
146 END DO
147 primus_of_mol(atom_to_cluster(iatom)) = atom_to_cluster_primus(iatom)
148 END DO
149
150 ! row
151 ALLOCATE (clustered_row_dist(nmol))
152 DO imol = 1, nmol
153 clustered_row_dist(imol) = ls_row_dist(primus_of_mol(imol))
154 END DO
155
156 ! col
157 ALLOCATE (clustered_col_dist(nmol))
158 DO imol = 1, nmol
159 clustered_col_dist(imol) = ls_col_dist(primus_of_mol(imol))
160 END DO
161
162 ALLOCATE (clustered_blk_sizes(nmol))
163 clustered_blk_sizes = 0
164 DO iatom = 1, natom
165 clustered_blk_sizes(atom_to_cluster(iatom)) = clustered_blk_sizes(atom_to_cluster(iatom)) + &
166 ls_blk_sizes(iatom)
167 END DO
168 ls_blk_sizes => clustered_blk_sizes ! redirect pointer
169
170 ! create new distribution
171 CALL dbcsr_distribution_new(ls_dist_clustered, &
172 template=ls_dist, &
173 row_dist=clustered_row_dist, &
174 col_dist=clustered_col_dist, &
175 reuse_arrays=.true.)
176 CALL dbcsr_distribution_release(ls_dist)
177 ls_dist = ls_dist_clustered
178
179 CASE DEFAULT
180 cpabort("Unknown LS cluster type")
181 END SELECT
182
183 ! Create actual matrix -----------------------------------------------------------------------
184 CALL dbcsr_get_info(matrix_qs, name=name)
185 CALL dbcsr_create(matrix_ls, &
186 name=name, &
187 dist=ls_dist, &
188 matrix_type="S", &
189 data_type=ls_data_type, &
190 row_blk_size=ls_blk_sizes, &
191 col_blk_size=ls_blk_sizes)
192 CALL dbcsr_distribution_release(ls_dist)
193 CALL dbcsr_finalize(matrix_ls)
194
195 CALL timestop(handle)
196
197 END SUBROUTINE matrix_ls_create
198
199! **************************************************************************************************
200!> \brief first link to QS, copy a QS matrix to LS matrix
201!> used to isolate QS style matrices from LS style
202!> will be useful for future features (e.g. precision, symmetry, blocking, ...)
203!> \param matrix_ls ...
204!> \param matrix_qs ...
205!> \param ls_mstruct ...
206!> \param covariant ...
207!> \par History
208!> 2010.10 created [Joost VandeVondele]
209!> 2015.09 add support for PAO [Ole Schuett]
210!> \author Joost VandeVondele
211! **************************************************************************************************
212 SUBROUTINE matrix_qs_to_ls(matrix_ls, matrix_qs, ls_mstruct, covariant)
213 TYPE(dbcsr_type) :: matrix_ls, matrix_qs
214 TYPE(ls_mstruct_type), INTENT(IN), TARGET :: ls_mstruct
215 LOGICAL, INTENT(IN) :: covariant
216
217 CHARACTER(len=*), PARAMETER :: routinen = 'matrix_qs_to_ls'
218
219 INTEGER :: handle
220 INTEGER, DIMENSION(:), POINTER :: pao_blk_sizes
221 TYPE(dbcsr_type) :: matrix_pao, matrix_tmp
222 TYPE(dbcsr_type), POINTER :: matrix_trafo
223
224 CALL timeset(routinen, handle)
225
226 IF (.NOT. ls_mstruct%do_pao) THEN
227 CALL matrix_cluster(matrix_ls, matrix_qs, ls_mstruct)
228
229 ELSE ! using pao
230 CALL dbcsr_get_info(ls_mstruct%matrix_A, col_blk_size=pao_blk_sizes)
231 CALL dbcsr_create(matrix_pao, &
232 matrix_type="N", &
233 template=matrix_qs, &
234 row_blk_size=pao_blk_sizes, &
235 col_blk_size=pao_blk_sizes)
236
237 matrix_trafo => ls_mstruct%matrix_A ! contra-variant
238 IF (covariant) matrix_trafo => ls_mstruct%matrix_B ! co-variant
239 CALL dbcsr_create(matrix_tmp, template=matrix_trafo)
240
241 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_qs, matrix_trafo, 0.0_dp, matrix_tmp)
242 CALL dbcsr_multiply("T", "N", 1.0_dp, matrix_trafo, matrix_tmp, 0.0_dp, matrix_pao)
243 CALL dbcsr_release(matrix_tmp)
244
245 CALL matrix_cluster(matrix_ls, matrix_pao, ls_mstruct)
246 CALL dbcsr_release(matrix_pao)
247 END IF
248
249 CALL timestop(handle)
250
251 END SUBROUTINE matrix_qs_to_ls
252
253! **************************************************************************************************
254!> \brief Performs molecular blocking and reduction to single precision if enabled
255!> \param matrix_out ...
256!> \param matrix_in ...
257!> \param ls_mstruct ...
258!> \author Ole Schuett
259! **************************************************************************************************
260 SUBROUTINE matrix_cluster(matrix_out, matrix_in, ls_mstruct)
261 TYPE(dbcsr_type) :: matrix_out, matrix_in
262 TYPE(ls_mstruct_type), INTENT(IN) :: ls_mstruct
263
264 CHARACTER(len=*), PARAMETER :: routinen = 'matrix_cluster'
265
266 INTEGER :: handle
267 TYPE(dbcsr_type) :: matrix_in_nosym
268
269 CALL timeset(routinen, handle)
270
271 SELECT CASE (ls_mstruct%cluster_type)
272 CASE (ls_cluster_atomic)
273 CALL dbcsr_copy(matrix_out, matrix_in) ! takes care of an eventual data_type conversion
274
275 CASE (ls_cluster_molecular)
276 ! desymmetrize the qs matrix
277 CALL dbcsr_create(matrix_in_nosym, template=matrix_in, matrix_type="N")
278 CALL dbcsr_desymmetrize(matrix_in, matrix_in_nosym)
279
280 ! perform the magic complete redistribute copy
281 CALL dbcsr_complete_redistribute(matrix_in_nosym, matrix_out);
282 CALL dbcsr_release(matrix_in_nosym)
283
284 CASE DEFAULT
285 cpabort("Unknown LS cluster type")
286 END SELECT
287
288 CALL timestop(handle)
289
290 END SUBROUTINE matrix_cluster
291
292! **************************************************************************************************
293!> \brief second link to QS, copy a LS matrix to QS matrix
294!> used to isolate QS style matrices from LS style
295!> will be useful for future features (e.g. precision, symmetry, blocking, ...)
296!> \param matrix_qs ...
297!> \param matrix_ls ...
298!> \param ls_mstruct ...
299!> \param covariant ...
300!> \param keep_sparsity If set dbcsr_copy_into_existing will be used, by default set to .TRUE.
301!> \par History
302!> 2010.10 created [Joost VandeVondele]
303!> 2015.09 add support for PAO [Ole Schuett]
304!> \author Joost VandeVondele
305! **************************************************************************************************
306 SUBROUTINE matrix_ls_to_qs(matrix_qs, matrix_ls, ls_mstruct, covariant, keep_sparsity)
307 TYPE(dbcsr_type) :: matrix_qs, matrix_ls
308 TYPE(ls_mstruct_type), INTENT(IN), TARGET :: ls_mstruct
309 LOGICAL :: covariant
310 LOGICAL, OPTIONAL :: keep_sparsity
311
312 CHARACTER(len=*), PARAMETER :: routinen = 'matrix_ls_to_qs'
313
314 INTEGER :: handle
315 INTEGER, DIMENSION(:), POINTER :: pao_blk_sizes
316 LOGICAL :: my_keep_sparsity
317 TYPE(dbcsr_type) :: matrix_declustered, matrix_tmp1, &
318 matrix_tmp2
319 TYPE(dbcsr_type), POINTER :: matrix_trafo
320
321 CALL timeset(routinen, handle)
322
323 my_keep_sparsity = .true.
324 IF (PRESENT(keep_sparsity)) &
325 my_keep_sparsity = keep_sparsity
326
327 IF (.NOT. ls_mstruct%do_pao) THEN
328 CALL dbcsr_create(matrix_declustered, template=matrix_qs)
329 CALL matrix_decluster(matrix_declustered, matrix_ls, ls_mstruct)
330 IF (my_keep_sparsity) THEN
331 CALL dbcsr_copy_into_existing(matrix_qs, matrix_declustered) ! preserve sparsity of matrix_qs
332 ELSE
333 CALL dbcsr_copy(matrix_qs, matrix_declustered) ! overwrite sparsity of matrix_qs
334 END IF
335 CALL dbcsr_release(matrix_declustered)
336
337 ELSE ! using pao
338 CALL dbcsr_get_info(ls_mstruct%matrix_A, col_blk_size=pao_blk_sizes)
339 CALL dbcsr_create(matrix_declustered, &
340 template=matrix_qs, &
341 row_blk_size=pao_blk_sizes, &
342 col_blk_size=pao_blk_sizes)
343
344 CALL matrix_decluster(matrix_declustered, matrix_ls, ls_mstruct)
345
346 matrix_trafo => ls_mstruct%matrix_B ! contra-variant
347 IF (covariant) matrix_trafo => ls_mstruct%matrix_A ! co-variant
348 CALL dbcsr_create(matrix_tmp1, template=matrix_trafo)
349 CALL dbcsr_create(matrix_tmp2, template=matrix_qs)
350 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_trafo, matrix_declustered, 0.0_dp, matrix_tmp1)
351 CALL dbcsr_multiply("N", "T", 1.0_dp, matrix_tmp1, matrix_trafo, 0.0_dp, matrix_tmp2)
352 IF (my_keep_sparsity) THEN
353 CALL dbcsr_copy_into_existing(matrix_qs, matrix_tmp2) ! preserve sparsity of matrix_qs
354 ELSE
355 CALL dbcsr_copy(matrix_qs, matrix_tmp2) ! overwrite sparsity of matrix_qs
356 END IF
357 CALL dbcsr_release(matrix_declustered)
358 CALL dbcsr_release(matrix_tmp1)
359 CALL dbcsr_release(matrix_tmp2)
360 END IF
361
362 CALL timestop(handle)
363
364 END SUBROUTINE matrix_ls_to_qs
365
366! **************************************************************************************************
367!> \brief Reverses molecular blocking and reduction to single precision if enabled
368!> \param matrix_out ...
369!> \param matrix_in ...
370!> \param ls_mstruct ...
371!> \author Ole Schuett
372! **************************************************************************************************
373 SUBROUTINE matrix_decluster(matrix_out, matrix_in, ls_mstruct)
374 TYPE(dbcsr_type) :: matrix_out, matrix_in
375 TYPE(ls_mstruct_type), INTENT(IN) :: ls_mstruct
376
377 CHARACTER(len=*), PARAMETER :: routinen = 'matrix_decluster'
378
379 INTEGER :: handle
380
381 CALL timeset(routinen, handle)
382
383 SELECT CASE (ls_mstruct%cluster_type)
384 CASE (ls_cluster_atomic)
385 CALL dbcsr_copy(matrix_out, matrix_in) ! takes care of an eventual data_type conversion
386
387 CASE (ls_cluster_molecular)
388 ! perform the magic complete redistribute copy
389 CALL dbcsr_complete_redistribute(matrix_in, matrix_out)
390
391 CASE DEFAULT
392 cpabort("Unknown LS cluster type")
393 END SELECT
394
395 CALL timestop(handle)
396
397 END SUBROUTINE matrix_decluster
398
399! **************************************************************************************************
400!> \brief further required initialization of QS.
401!> Might be factored-out since this seems common code with the other SCF.
402!> \param qs_env ...
403!> \par History
404!> 2010.10 created [Joost VandeVondele]
405!> \author Joost VandeVondele
406! **************************************************************************************************
407 SUBROUTINE ls_scf_init_qs(qs_env)
408 TYPE(qs_environment_type), POINTER :: qs_env
409
410 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_init_qs'
411
412 INTEGER :: handle, ispin, nspin, unit_nr
413 TYPE(cp_logger_type), POINTER :: logger
414 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
415 TYPE(dft_control_type), POINTER :: dft_control
416 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
417 POINTER :: sab_orb
418 TYPE(qs_ks_env_type), POINTER :: ks_env
419
420 NULLIFY (sab_orb)
421 CALL timeset(routinen, handle)
422
423 ! get a useful output_unit
424 logger => cp_get_default_logger()
425 IF (logger%para_env%is_source()) THEN
426 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
427 ELSE
428 unit_nr = -1
429 END IF
430
431 ! get basic quantities from the qs_env
432 CALL get_qs_env(qs_env, dft_control=dft_control, &
433 matrix_s=matrix_s, &
434 matrix_ks=matrix_ks, &
435 ks_env=ks_env, &
436 sab_orb=sab_orb)
437
438 nspin = dft_control%nspins
439
440 ! we might have to create matrix_ks
441 IF (.NOT. ASSOCIATED(matrix_ks)) THEN
442 CALL dbcsr_allocate_matrix_set(matrix_ks, nspin)
443 DO ispin = 1, nspin
444 ALLOCATE (matrix_ks(ispin)%matrix)
445 CALL dbcsr_create(matrix_ks(ispin)%matrix, template=matrix_s(1)%matrix)
446 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks(ispin)%matrix, sab_orb)
447 CALL dbcsr_set(matrix_ks(ispin)%matrix, 0.0_dp)
448 END DO
449 CALL set_ks_env(ks_env, matrix_ks=matrix_ks)
450 END IF
451
452 CALL timestop(handle)
453
454 END SUBROUTINE ls_scf_init_qs
455
456! **************************************************************************************************
457!> \brief get an atomic initial guess
458!> \param qs_env ...
459!> \param energy ...
460!> \par History
461!> 2012.11 created [Joost VandeVondele]
462!> \author Joost VandeVondele
463! **************************************************************************************************
464 SUBROUTINE ls_scf_qs_atomic_guess(qs_env, energy)
465 TYPE(qs_environment_type), POINTER :: qs_env
466 REAL(kind=dp) :: energy
467
468 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_qs_atomic_guess'
469
470 INTEGER :: handle, nspin, unit_nr
471 INTEGER, DIMENSION(2) :: nelectron_spin
472 LOGICAL :: has_unit_metric
473 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
474 TYPE(cp_logger_type), POINTER :: logger
475 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, rho_ao
476 TYPE(dft_control_type), POINTER :: dft_control
477 TYPE(mp_para_env_type), POINTER :: para_env
478 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
479 TYPE(qs_energy_type), POINTER :: qs_energy
480 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
481 TYPE(qs_ks_env_type), POINTER :: ks_env
482 TYPE(qs_rho_type), POINTER :: rho
483
484 CALL timeset(routinen, handle)
485 NULLIFY (rho, rho_ao)
486
487 ! get a useful output_unit
488 logger => cp_get_default_logger()
489 IF (logger%para_env%is_source()) THEN
490 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
491 ELSE
492 unit_nr = -1
493 END IF
494
495 ! get basic quantities from the qs_env
496 CALL get_qs_env(qs_env, dft_control=dft_control, &
497 matrix_s=matrix_s, &
498 matrix_ks=matrix_ks, &
499 ks_env=ks_env, &
500 energy=qs_energy, &
501 atomic_kind_set=atomic_kind_set, &
502 qs_kind_set=qs_kind_set, &
503 particle_set=particle_set, &
504 has_unit_metric=has_unit_metric, &
505 para_env=para_env, &
506 nelectron_spin=nelectron_spin, &
507 rho=rho)
508
509 CALL qs_rho_get(rho, rho_ao=rho_ao)
510
511 nspin = dft_control%nspins
512
513 ! create an initial atomic guess
514 IF (dft_control%qs_control%dftb .OR. dft_control%qs_control%semi_empirical .OR. &
515 dft_control%qs_control%xtb) THEN
516 CALL calculate_mopac_dm(rho_ao, matrix_s(1)%matrix, has_unit_metric, &
517 dft_control, particle_set, atomic_kind_set, qs_kind_set, &
518 nspin, nelectron_spin, para_env)
519 ELSE
520 CALL calculate_atomic_block_dm(rho_ao, matrix_s(1)%matrix, atomic_kind_set, qs_kind_set, &
521 nspin, nelectron_spin, unit_nr, para_env)
522 END IF
523
524 CALL qs_rho_update_rho(rho, qs_env=qs_env)
525 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
526 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false., just_energy=.false.)
527
528 energy = qs_energy%total
529
530 CALL timestop(handle)
531
532 END SUBROUTINE ls_scf_qs_atomic_guess
533
534! **************************************************************************************************
535!> \brief use the density matrix in ls_scf_env to compute the new energy and KS matrix
536!> \param qs_env ...
537!> \param ls_scf_env ...
538!> \param energy_new ...
539!> \param iscf ...
540!> \par History
541!> 2011.04 created [Joost VandeVondele]
542!> 2015.02 added gspace density mixing [Patrick Seewald]
543!> \author Joost VandeVondele
544! **************************************************************************************************
545 SUBROUTINE ls_scf_dm_to_ks(qs_env, ls_scf_env, energy_new, iscf)
546 TYPE(qs_environment_type), POINTER :: qs_env
547 TYPE(ls_scf_env_type) :: ls_scf_env
548 REAL(kind=dp) :: energy_new
549 INTEGER, INTENT(IN) :: iscf
550
551 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_dm_to_ks'
552
553 INTEGER :: handle, ispin, nspin, unit_nr
554 TYPE(cp_logger_type), POINTER :: logger
555 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
556 TYPE(mp_para_env_type), POINTER :: para_env
557 TYPE(qs_energy_type), POINTER :: energy
558 TYPE(qs_rho_type), POINTER :: rho
559
560 NULLIFY (energy, rho, rho_ao)
561 CALL timeset(routinen, handle)
562
563 logger => cp_get_default_logger()
564 IF (logger%para_env%is_source()) THEN
565 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
566 ELSE
567 unit_nr = -1
568 END IF
569
570 nspin = ls_scf_env%nspins
571 CALL get_qs_env(qs_env, para_env=para_env, energy=energy, rho=rho)
572 CALL qs_rho_get(rho, rho_ao=rho_ao)
573
574 ! set the new density matrix
575 DO ispin = 1, nspin
576 CALL matrix_ls_to_qs(rho_ao(ispin)%matrix, ls_scf_env%matrix_p(ispin), &
577 ls_scf_env%ls_mstruct, covariant=.false.)
578 END DO
579
580 ! compute the corresponding KS matrix and new energy, mix density if requested
581 CALL qs_rho_update_rho(rho, qs_env=qs_env)
582 IF (ls_scf_env%do_rho_mixing) THEN
583 IF (ls_scf_env%density_mixing_method .EQ. direct_mixing_nr) &
584 cpabort("Direct P mixing not implemented in linear scaling SCF. ")
585 IF (ls_scf_env%density_mixing_method >= gspace_mixing_nr) THEN
586 IF (iscf .GT. max(ls_scf_env%mixing_store%nskip_mixing, 1)) THEN
587 CALL gspace_mixing(qs_env, ls_scf_env%density_mixing_method, &
588 ls_scf_env%mixing_store, rho, para_env, &
589 iscf - 1)
590 IF (unit_nr > 0) THEN
591 WRITE (unit_nr, '(A57)') &
592 "*********************************************************"
593 WRITE (unit_nr, '(A13,F5.3,A20,A6,A7,I3)') &
594 " Using ALPHA=", ls_scf_env%mixing_store%alpha, &
595 " to mix rho: method=", ls_scf_env%mixing_store%iter_method, ", iscf=", iscf
596 WRITE (unit_nr, '(A8,F5.3,A6,F5.3,A8)') &
597 " rho_nw=", ls_scf_env%mixing_store%alpha, "*rho + ", &
598 1.0_dp - ls_scf_env%mixing_store%alpha, "*rho_old"
599 WRITE (unit_nr, '(A57)') &
600 "*********************************************************"
601 END IF
602 END IF
603 END IF
604 END IF
605
606 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
607 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false., &
608 just_energy=.false., print_active=.true.)
609 energy_new = energy%total
610
611 CALL timestop(handle)
612
613 END SUBROUTINE ls_scf_dm_to_ks
614
615! **************************************************************************************************
616!> \brief ...
617!> \param qs_env ...
618!> \param ls_scf_env ...
619!> \param matrix_p_ls ...
620!> \param unit_nr ...
621!> \param title ...
622!> \param stride ...
623! **************************************************************************************************
624 SUBROUTINE write_matrix_to_cube(qs_env, ls_scf_env, matrix_p_ls, unit_nr, title, stride)
625 TYPE(qs_environment_type), POINTER :: qs_env
626 TYPE(ls_scf_env_type) :: ls_scf_env
627 TYPE(dbcsr_type), INTENT(IN) :: matrix_p_ls
628 INTEGER, INTENT(IN) :: unit_nr
629 CHARACTER(LEN=*), INTENT(IN) :: title
630 INTEGER, DIMENSION(:), POINTER :: stride
631
632 CHARACTER(len=*), PARAMETER :: routinen = 'write_matrix_to_cube'
633
634 INTEGER :: handle
635 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
636 TYPE(dbcsr_type), TARGET :: matrix_p_qs
637 TYPE(particle_list_type), POINTER :: particles
638 TYPE(pw_c1d_gs_type) :: wf_g
639 TYPE(pw_env_type), POINTER :: pw_env
640 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
641 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
642 TYPE(pw_r3d_rs_type) :: wf_r
643 TYPE(qs_ks_env_type), POINTER :: ks_env
644 TYPE(qs_subsys_type), POINTER :: subsys
645
646 CALL timeset(routinen, handle)
647
648 NULLIFY (ks_env, pw_env, auxbas_pw_pool, pw_pools, particles, subsys, matrix_ks)
649
650 CALL get_qs_env(qs_env, &
651 ks_env=ks_env, &
652 subsys=subsys, &
653 pw_env=pw_env, &
654 matrix_ks=matrix_ks)
655
656 CALL qs_subsys_get(subsys, particles=particles)
657
658 ! convert the density matrix (ls style) to QS style
659 CALL dbcsr_copy(matrix_p_qs, matrix_ks(1)%matrix)
660 CALL dbcsr_set(matrix_p_qs, 0.0_dp) !zero matrix creation
661 CALL matrix_ls_to_qs(matrix_p_qs, matrix_p_ls, ls_scf_env%ls_mstruct, covariant=.false.)
662
663 ! Print total electronic density
664 CALL pw_env_get(pw_env=pw_env, &
665 auxbas_pw_pool=auxbas_pw_pool, &
666 pw_pools=pw_pools)
667 CALL auxbas_pw_pool%create_pw(pw=wf_r)
668 CALL pw_zero(wf_r)
669 CALL auxbas_pw_pool%create_pw(pw=wf_g)
670 CALL pw_zero(wf_g)
671 CALL calculate_rho_elec(matrix_p=matrix_p_qs, &
672 rho=wf_r, &
673 rho_gspace=wf_g, &
674 ks_env=ks_env)
675
676 ! write this to a cube
677 CALL cp_pw_to_cube(wf_r, unit_nr=unit_nr, title=title, &
678 particles=particles, stride=stride)
679
680 !free memory
681 CALL auxbas_pw_pool%give_back_pw(wf_r)
682 CALL auxbas_pw_pool%give_back_pw(wf_g)
683 CALL dbcsr_release(matrix_p_qs)
684
685 CALL timestop(handle)
686
687 END SUBROUTINE write_matrix_to_cube
688
689! **************************************************************************************************
690!> \brief Initialize g-space density mixing
691!> \param qs_env ...
692!> \param ls_scf_env ...
693! **************************************************************************************************
694 SUBROUTINE rho_mixing_ls_init(qs_env, ls_scf_env)
695 TYPE(qs_environment_type), POINTER :: qs_env
696 TYPE(ls_scf_env_type) :: ls_scf_env
697
698 CHARACTER(len=*), PARAMETER :: routinen = 'rho_mixing_ls_init'
699
700 INTEGER :: handle
701 TYPE(dft_control_type), POINTER :: dft_control
702 TYPE(qs_rho_type), POINTER :: rho
703 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom
704
705 CALL timeset(routinen, handle)
706
707 CALL get_qs_env(qs_env, dft_control=dft_control, rho=rho)
708
709 CALL mixing_allocate(qs_env, ls_scf_env%density_mixing_method, nspins=ls_scf_env%nspins, &
710 mixing_store=ls_scf_env%mixing_store)
711 IF (ls_scf_env%density_mixing_method >= gspace_mixing_nr) THEN
712 IF (dft_control%qs_control%gapw) THEN
713 CALL get_qs_env(qs_env, rho_atom_set=rho_atom)
714 CALL mixing_init(ls_scf_env%density_mixing_method, rho, ls_scf_env%mixing_store, &
715 ls_scf_env%para_env, rho_atom=rho_atom)
716 ELSEIF (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb) THEN
717 CALL charge_mixing_init(ls_scf_env%mixing_store)
718 ELSEIF (dft_control%qs_control%semi_empirical) THEN
719 cpabort('SE Code not possible')
720 ELSE
721 CALL mixing_init(ls_scf_env%density_mixing_method, rho, ls_scf_env%mixing_store, &
722 ls_scf_env%para_env)
723 END IF
724 END IF
725 CALL timestop(handle)
726 END SUBROUTINE rho_mixing_ls_init
727
728END MODULE dm_ls_scf_qs
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:81
pw_methods::pw_zero
Definition pw_methods.F:82
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_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
cp_log_handling::cp_logger_get_default_unit_nr
recursive integer function, public cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
asks the default unit number of the given logger. try to use cp_logger_get_unit_nr
Definition cp_log_handling.F:567
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_realspace_grid_cube
A wrapper around pw_to_cube() which accepts particle_list_type.
Definition cp_realspace_grid_cube.F:12
cp_realspace_grid_cube::cp_pw_to_cube
subroutine, public cp_pw_to_cube(pw, unit_nr, title, particles, stride, zero_tails, silent, mpi_io)
...
Definition cp_realspace_grid_cube.F:45
dm_ls_scf_qs
Routines for a linear scaling quickstep SCF run based on the density matrix, with a focus on the inte...
Definition dm_ls_scf_qs.F:15
dm_ls_scf_qs::matrix_ls_to_qs
subroutine, public matrix_ls_to_qs(matrix_qs, matrix_ls, ls_mstruct, covariant, keep_sparsity)
second link to QS, copy a LS matrix to QS matrix used to isolate QS style matrices from LS style will...
Definition dm_ls_scf_qs.F:307
dm_ls_scf_qs::matrix_decluster
subroutine, public matrix_decluster(matrix_out, matrix_in, ls_mstruct)
Reverses molecular blocking and reduction to single precision if enabled.
Definition dm_ls_scf_qs.F:374
dm_ls_scf_qs::ls_scf_dm_to_ks
subroutine, public ls_scf_dm_to_ks(qs_env, ls_scf_env, energy_new, iscf)
use the density matrix in ls_scf_env to compute the new energy and KS matrix
Definition dm_ls_scf_qs.F:546
dm_ls_scf_qs::write_matrix_to_cube
subroutine, public write_matrix_to_cube(qs_env, ls_scf_env, matrix_p_ls, unit_nr, title, stride)
...
Definition dm_ls_scf_qs.F:625
dm_ls_scf_qs::rho_mixing_ls_init
subroutine, public rho_mixing_ls_init(qs_env, ls_scf_env)
Initialize g-space density mixing.
Definition dm_ls_scf_qs.F:695
dm_ls_scf_qs::matrix_ls_create
subroutine, public matrix_ls_create(matrix_ls, matrix_qs, ls_mstruct)
create a matrix for use (and as a template) in ls based on a qs template
Definition dm_ls_scf_qs.F:97
dm_ls_scf_qs::matrix_qs_to_ls
subroutine, public matrix_qs_to_ls(matrix_ls, matrix_qs, ls_mstruct, covariant)
first link to QS, copy a QS matrix to LS matrix used to isolate QS style matrices from LS style will ...
Definition dm_ls_scf_qs.F:213
dm_ls_scf_qs::ls_scf_init_qs
subroutine, public ls_scf_init_qs(qs_env)
further required initialization of QS. Might be factored-out since this seems common code with the ot...
Definition dm_ls_scf_qs.F:408
dm_ls_scf_qs::ls_scf_qs_atomic_guess
subroutine, public ls_scf_qs_atomic_guess(qs_env, energy)
get an atomic initial guess
Definition dm_ls_scf_qs.F:465
dm_ls_scf_types
Types needed for a linear scaling quickstep SCF run based on the density matrix.
Definition dm_ls_scf_types.F:15
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::ls_cluster_molecular
integer, parameter, public ls_cluster_molecular
Definition input_constants.F:950
input_constants::ls_cluster_atomic
integer, parameter, public ls_cluster_atomic
Definition input_constants.F:950
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
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
particle_list_types
represent a simple array based list of the given type
Definition particle_list_types.F:15
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
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_atomic_block
Routine to return block diagonal density matrix. Blocks correspond to the atomic densities.
Definition qs_atomic_block.F:14
qs_atomic_block::calculate_atomic_block_dm
subroutine, public calculate_atomic_block_dm(pmatrix, matrix_s, atomic_kind_set, qs_kind_set, nspin, nelectron_spin, ounit, para_env)
returns a block diagonal density matrix. Blocks correspond to the atomic densities.
Definition qs_atomic_block.F:54
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_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:1710
qs_density_mixing_types
module that contains the definitions of the scf types
Definition qs_density_mixing_types.F:14
qs_density_mixing_types::direct_mixing_nr
integer, parameter, public direct_mixing_nr
Definition qs_density_mixing_types.F:45
qs_density_mixing_types::gspace_mixing_nr
integer, parameter, public gspace_mixing_nr
Definition qs_density_mixing_types.F:45
qs_energy_types
Definition qs_energy_types.F:14
qs_energy
Perform a QUICKSTEP wavefunction optimization (single point)
Definition qs_energy.F:14
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, 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_nonbond, sab_almo, sab_kp, sab_kp_nosym, 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, 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, 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, ecoul_1c, rho0_s_rs, rho0_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, 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, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
qs_gspace_mixing
Definition qs_gspace_mixing.F:9
qs_gspace_mixing::gspace_mixing
subroutine, public gspace_mixing(qs_env, mixing_method, mixing_store, rho, para_env, iter_count)
Driver for the g-space mixing, calls the proper routine given the requested method.
Definition qs_gspace_mixing.F:64
qs_initial_guess
Routines to somehow generate an initial guess.
Definition qs_initial_guess.F:13
qs_initial_guess::calculate_mopac_dm
subroutine, public calculate_mopac_dm(pmat, matrix_s, has_unit_metric, dft_control, particle_set, atomic_kind_set, qs_kind_set, nspin, nelectron_spin, para_env)
returns a block diagonal density matrix. Blocks correspond to the mopac initial guess.
Definition qs_initial_guess.F:1177
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_ks_methods
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition qs_ks_methods.F:22
qs_ks_methods::qs_ks_update_qs_env
subroutine, public qs_ks_update_qs_env(qs_env, calculate_forces, just_energy, print_active)
updates the Kohn Sham matrix of the given qs_env (facility method)
Definition qs_ks_methods.F:1057
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, 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_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, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, 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_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:567
qs_ks_types::qs_ks_did_change
subroutine, public qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, potential_changed, full_reset)
tells that some of the things relevant to the ks calculation did change. has to be called when change...
Definition qs_ks_types.F:919
qs_mixing_utils
Definition qs_mixing_utils.F:9
qs_mixing_utils::charge_mixing_init
elemental subroutine, public charge_mixing_init(mixing_store)
initialiation needed when charge mixing is used
Definition qs_mixing_utils.F:643
qs_mixing_utils::mixing_init
subroutine, public mixing_init(mixing_method, rho, mixing_store, para_env, rho_atom)
initialiation needed when gspace mixing is used
Definition qs_mixing_utils.F:397
qs_mixing_utils::mixing_allocate
subroutine, public mixing_allocate(qs_env, mixing_method, p_mix_new, p_delta, nspins, mixing_store)
allocation needed when density mixing is used
Definition qs_mixing_utils.F:110
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
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_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:375
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_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_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:134
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:559
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
dm_ls_scf_types::ls_mstruct_type
Definition dm_ls_scf_types.F:42
dm_ls_scf_types::ls_scf_env_type
Definition dm_ls_scf_types.F:88
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_list_types::particle_list_type
represent a list of objects
Definition particle_list_types.F:46
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_pool_types::pw_pool_p_type
to create arrays of pools
Definition pw_pool_types.F:135
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_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
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:135
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
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
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56