(git:ed6f26b)
Loading...
Searching...
No Matches
dm_ls_scf_qs.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief 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_api, ONLY: &
19 dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_desymmetrize, &
20 dbcsr_distribution_get, dbcsr_distribution_hold, dbcsr_distribution_new, &
21 dbcsr_distribution_release, dbcsr_distribution_type, dbcsr_finalize, dbcsr_get_info, &
22 dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type
23 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
24 USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
25 USE cp_log_handling, ONLY: cp_get_default_logger,&
26 cp_logger_get_default_unit_nr,&
27 cp_logger_type
28 USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
29 USE dm_ls_scf_types, ONLY: ls_cluster_atomic,&
30 ls_cluster_molecular,&
31 ls_mstruct_type,&
32 ls_scf_env_type
33 USE input_constants, ONLY: ls_cluster_atomic,&
34 ls_cluster_molecular
35 USE kinds, ONLY: default_string_length,&
36 dp
37 USE message_passing, ONLY: mp_para_env_type
38 USE particle_list_types, ONLY: particle_list_type
39 USE particle_types, ONLY: particle_type
40 USE pw_env_types, ONLY: pw_env_get,&
41 pw_env_type
42 USE pw_methods, ONLY: pw_zero
43 USE pw_pool_types, ONLY: pw_pool_p_type,&
44 pw_pool_type
45 USE pw_types, ONLY: pw_c1d_gs_type,&
46 pw_r3d_rs_type
47 USE qs_atomic_block, ONLY: calculate_atomic_block_dm
48 USE qs_collocate_density, ONLY: calculate_rho_elec
49 USE qs_core_energies, ONLY: calculate_ptrace
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_harris_types, ONLY: harris_type
57 USE qs_harris_utils, ONLY: harris_density_update
58 USE qs_initial_guess, ONLY: calculate_mopac_dm
59 USE qs_kind_types, ONLY: qs_kind_type
60 USE qs_ks_methods, ONLY: qs_ks_update_qs_env
61 USE qs_ks_types, ONLY: qs_ks_did_change,&
62 qs_ks_env_type,&
63 set_ks_env
64 USE qs_mixing_utils, ONLY: charge_mixing_init,&
65 mixing_allocate,&
66 mixing_init
67 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
68 USE qs_rho_atom_types, ONLY: rho_atom_type
69 USE qs_rho_methods, ONLY: qs_rho_update_rho
70 USE qs_rho_types, ONLY: qs_rho_get,&
71 qs_rho_type
72 USE qs_subsys_types, ONLY: qs_subsys_get,&
73 qs_subsys_type
74#include "./base/base_uses.f90"
75
76 IMPLICIT NONE
77
78 PRIVATE
79
80 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dm_ls_scf_qs'
81
82 PUBLIC :: matrix_ls_create, matrix_qs_to_ls, matrix_ls_to_qs, ls_scf_init_qs, &
83 ls_nonscf_ks, ls_nonscf_energy, ls_scf_dm_to_ks, ls_scf_qs_atomic_guess, &
84 write_matrix_to_cube, rho_mixing_ls_init, matrix_decluster
85
86CONTAINS
87
88! **************************************************************************************************
89!> \brief create a matrix for use (and as a template) in ls based on a qs template
90!> \param matrix_ls ...
91!> \param matrix_qs ...
92!> \param ls_mstruct ...
93!> \par History
94!> 2011.03 created [Joost VandeVondele]
95!> 2015.09 add support for PAO [Ole Schuett]
96!> \author Joost VandeVondele
97! **************************************************************************************************
98 SUBROUTINE matrix_ls_create(matrix_ls, matrix_qs, ls_mstruct)
99 TYPE(dbcsr_type) :: matrix_ls, matrix_qs
100 TYPE(ls_mstruct_type), INTENT(IN) :: ls_mstruct
101
102 CHARACTER(len=*), PARAMETER :: routinen = 'matrix_ls_create'
103
104 CHARACTER(len=default_string_length) :: name
105 INTEGER :: handle, iatom, imol, jatom, natom, nmol
106 INTEGER, ALLOCATABLE, DIMENSION(:), TARGET :: atom_to_cluster, atom_to_cluster_primus, &
107 clustered_blk_sizes, primus_of_mol
108 INTEGER, DIMENSION(:), POINTER :: clustered_col_dist, clustered_row_dist, &
109 ls_blk_sizes, ls_col_dist, ls_row_dist
110 TYPE(dbcsr_distribution_type) :: ls_dist, ls_dist_clustered
111
112 CALL timeset(routinen, handle)
113
114 ! Defaults -----------------------------------------------------------------------------------
115 CALL dbcsr_get_info(matrix_qs, col_blk_size=ls_blk_sizes, distribution=ls_dist)
116 CALL dbcsr_distribution_hold(ls_dist)
117 CALL dbcsr_distribution_get(ls_dist, row_dist=ls_row_dist, col_dist=ls_col_dist)
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 CALL dbcsr_get_info(matrix_qs, nblkrows_total=natom)
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 row_blk_size=ls_blk_sizes, &
190 col_blk_size=ls_blk_sizes)
191 CALL dbcsr_distribution_release(ls_dist)
192 CALL dbcsr_finalize(matrix_ls)
193
194 CALL timestop(handle)
195
196 END SUBROUTINE matrix_ls_create
197
198! **************************************************************************************************
199!> \brief first link to QS, copy a QS matrix to LS matrix
200!> used to isolate QS style matrices from LS style
201!> will be useful for future features (e.g. precision, symmetry, blocking, ...)
202!> \param matrix_ls ...
203!> \param matrix_qs ...
204!> \param ls_mstruct ...
205!> \param covariant ...
206!> \par History
207!> 2010.10 created [Joost VandeVondele]
208!> 2015.09 add support for PAO [Ole Schuett]
209!> \author Joost VandeVondele
210! **************************************************************************************************
211 SUBROUTINE matrix_qs_to_ls(matrix_ls, matrix_qs, ls_mstruct, covariant)
212 TYPE(dbcsr_type) :: matrix_ls, matrix_qs
213 TYPE(ls_mstruct_type), INTENT(IN), TARGET :: ls_mstruct
214 LOGICAL, INTENT(IN) :: covariant
215
216 CHARACTER(len=*), PARAMETER :: routinen = 'matrix_qs_to_ls'
217
218 INTEGER :: handle
219 INTEGER, DIMENSION(:), POINTER :: pao_blk_sizes
220 TYPE(dbcsr_type) :: matrix_pao, matrix_tmp
221 TYPE(dbcsr_type), POINTER :: matrix_trafo
222
223 CALL timeset(routinen, handle)
224
225 IF (.NOT. ls_mstruct%do_pao) THEN
226 CALL matrix_cluster(matrix_ls, matrix_qs, ls_mstruct)
227
228 ELSE ! using pao
229 CALL dbcsr_get_info(ls_mstruct%matrix_A, col_blk_size=pao_blk_sizes)
230 CALL dbcsr_create(matrix_pao, &
231 matrix_type="N", &
232 template=matrix_qs, &
233 row_blk_size=pao_blk_sizes, &
234 col_blk_size=pao_blk_sizes)
235
236 matrix_trafo => ls_mstruct%matrix_A ! contra-variant
237 IF (covariant) matrix_trafo => ls_mstruct%matrix_B ! co-variant
238 CALL dbcsr_create(matrix_tmp, template=matrix_trafo)
239
240 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_qs, matrix_trafo, 0.0_dp, matrix_tmp)
241 CALL dbcsr_multiply("T", "N", 1.0_dp, matrix_trafo, matrix_tmp, 0.0_dp, matrix_pao)
242 CALL dbcsr_release(matrix_tmp)
243
244 CALL matrix_cluster(matrix_ls, matrix_pao, ls_mstruct)
245 CALL dbcsr_release(matrix_pao)
246 END IF
247
248 CALL timestop(handle)
249
250 END SUBROUTINE matrix_qs_to_ls
251
252! **************************************************************************************************
253!> \brief Performs molecular blocking and reduction to single precision if enabled
254!> \param matrix_out ...
255!> \param matrix_in ...
256!> \param ls_mstruct ...
257!> \author Ole Schuett
258! **************************************************************************************************
259 SUBROUTINE matrix_cluster(matrix_out, matrix_in, ls_mstruct)
260 TYPE(dbcsr_type) :: matrix_out, matrix_in
261 TYPE(ls_mstruct_type), INTENT(IN) :: ls_mstruct
262
263 CHARACTER(len=*), PARAMETER :: routinen = 'matrix_cluster'
264
265 INTEGER :: handle
266 TYPE(dbcsr_type) :: matrix_in_nosym
267
268 CALL timeset(routinen, handle)
269
270 SELECT CASE (ls_mstruct%cluster_type)
271 CASE (ls_cluster_atomic)
272 CALL dbcsr_copy(matrix_out, matrix_in)
273
274 CASE (ls_cluster_molecular)
275 ! desymmetrize the qs matrix
276 CALL dbcsr_create(matrix_in_nosym, template=matrix_in, matrix_type="N")
277 CALL dbcsr_desymmetrize(matrix_in, matrix_in_nosym)
278
279 ! perform the magic complete redistribute copy
280 CALL dbcsr_complete_redistribute(matrix_in_nosym, matrix_out)
281 CALL dbcsr_release(matrix_in_nosym)
282
283 CASE DEFAULT
284 cpabort("Unknown LS cluster type")
285 END SELECT
286
287 CALL timestop(handle)
288
289 END SUBROUTINE matrix_cluster
290
291! **************************************************************************************************
292!> \brief second link to QS, copy a LS matrix to QS matrix
293!> used to isolate QS style matrices from LS style
294!> will be useful for future features (e.g. precision, symmetry, blocking, ...)
295!> \param matrix_qs ...
296!> \param matrix_ls ...
297!> \param ls_mstruct ...
298!> \param covariant ...
299!> \param keep_sparsity will be passed on to dbcsr_copy, by default set to .TRUE.
300!> \par History
301!> 2010.10 created [Joost VandeVondele]
302!> 2015.09 add support for PAO [Ole Schuett]
303!> \author Joost VandeVondele
304! **************************************************************************************************
305 SUBROUTINE matrix_ls_to_qs(matrix_qs, matrix_ls, ls_mstruct, covariant, keep_sparsity)
306 TYPE(dbcsr_type) :: matrix_qs, matrix_ls
307 TYPE(ls_mstruct_type), INTENT(IN), TARGET :: ls_mstruct
308 LOGICAL :: covariant
309 LOGICAL, OPTIONAL :: keep_sparsity
310
311 CHARACTER(len=*), PARAMETER :: routinen = 'matrix_ls_to_qs'
312
313 INTEGER :: handle
314 INTEGER, DIMENSION(:), POINTER :: pao_blk_sizes
315 LOGICAL :: my_keep_sparsity
316 TYPE(dbcsr_type) :: matrix_declustered, matrix_tmp1, &
317 matrix_tmp2
318 TYPE(dbcsr_type), POINTER :: matrix_trafo
319
320 CALL timeset(routinen, handle)
321
322 my_keep_sparsity = .true.
323 IF (PRESENT(keep_sparsity)) &
324 my_keep_sparsity = keep_sparsity
325
326 IF (.NOT. ls_mstruct%do_pao) THEN
327 CALL dbcsr_create(matrix_declustered, template=matrix_qs)
328 CALL matrix_decluster(matrix_declustered, matrix_ls, ls_mstruct)
329 CALL dbcsr_copy(matrix_qs, matrix_declustered, keep_sparsity=my_keep_sparsity)
330 CALL dbcsr_release(matrix_declustered)
331
332 ELSE ! using pao
333 CALL dbcsr_get_info(ls_mstruct%matrix_A, col_blk_size=pao_blk_sizes)
334 CALL dbcsr_create(matrix_declustered, &
335 template=matrix_qs, &
336 row_blk_size=pao_blk_sizes, &
337 col_blk_size=pao_blk_sizes)
338
339 CALL matrix_decluster(matrix_declustered, matrix_ls, ls_mstruct)
340
341 matrix_trafo => ls_mstruct%matrix_B ! contra-variant
342 IF (covariant) matrix_trafo => ls_mstruct%matrix_A ! co-variant
343 CALL dbcsr_create(matrix_tmp1, template=matrix_trafo)
344 CALL dbcsr_create(matrix_tmp2, template=matrix_qs)
345 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_trafo, matrix_declustered, 0.0_dp, matrix_tmp1)
346 CALL dbcsr_multiply("N", "T", 1.0_dp, matrix_tmp1, matrix_trafo, 0.0_dp, matrix_tmp2)
347 CALL dbcsr_copy(matrix_qs, matrix_tmp2, keep_sparsity=my_keep_sparsity)
348 CALL dbcsr_release(matrix_declustered)
349 CALL dbcsr_release(matrix_tmp1)
350 CALL dbcsr_release(matrix_tmp2)
351 END IF
352
353 CALL timestop(handle)
354
355 END SUBROUTINE matrix_ls_to_qs
356
357! **************************************************************************************************
358!> \brief Reverses molecular blocking and reduction to single precision if enabled
359!> \param matrix_out ...
360!> \param matrix_in ...
361!> \param ls_mstruct ...
362!> \author Ole Schuett
363! **************************************************************************************************
364 SUBROUTINE matrix_decluster(matrix_out, matrix_in, ls_mstruct)
365 TYPE(dbcsr_type) :: matrix_out, matrix_in
366 TYPE(ls_mstruct_type), INTENT(IN) :: ls_mstruct
367
368 CHARACTER(len=*), PARAMETER :: routinen = 'matrix_decluster'
369
370 INTEGER :: handle
371
372 CALL timeset(routinen, handle)
373
374 SELECT CASE (ls_mstruct%cluster_type)
375 CASE (ls_cluster_atomic)
376 CALL dbcsr_copy(matrix_out, matrix_in)
377
378 CASE (ls_cluster_molecular)
379 ! perform the magic complete redistribute copy
380 CALL dbcsr_complete_redistribute(matrix_in, matrix_out)
381
382 CASE DEFAULT
383 cpabort("Unknown LS cluster type")
384 END SELECT
385
386 CALL timestop(handle)
387
388 END SUBROUTINE matrix_decluster
389
390! **************************************************************************************************
391!> \brief further required initialization of QS.
392!> Might be factored-out since this seems common code with the other SCF.
393!> \param qs_env ...
394!> \par History
395!> 2010.10 created [Joost VandeVondele]
396!> \author Joost VandeVondele
397! **************************************************************************************************
398 SUBROUTINE ls_scf_init_qs(qs_env)
399 TYPE(qs_environment_type), POINTER :: qs_env
400
401 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_init_qs'
402
403 INTEGER :: handle, ispin, nspin, unit_nr
404 TYPE(cp_logger_type), POINTER :: logger
405 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
406 TYPE(dft_control_type), POINTER :: dft_control
407 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
408 POINTER :: sab_orb
409 TYPE(qs_ks_env_type), POINTER :: ks_env
410
411 NULLIFY (sab_orb)
412 CALL timeset(routinen, handle)
413
414 ! get a useful output_unit
415 logger => cp_get_default_logger()
416 IF (logger%para_env%is_source()) THEN
417 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
418 ELSE
419 unit_nr = -1
420 END IF
421
422 ! get basic quantities from the qs_env
423 CALL get_qs_env(qs_env, dft_control=dft_control, &
424 matrix_s=matrix_s, &
425 matrix_ks=matrix_ks, &
426 ks_env=ks_env, &
427 sab_orb=sab_orb)
428
429 nspin = dft_control%nspins
430
431 ! we might have to create matrix_ks
432 IF (.NOT. ASSOCIATED(matrix_ks)) THEN
433 CALL dbcsr_allocate_matrix_set(matrix_ks, nspin)
434 DO ispin = 1, nspin
435 ALLOCATE (matrix_ks(ispin)%matrix)
436 CALL dbcsr_create(matrix_ks(ispin)%matrix, template=matrix_s(1)%matrix)
437 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks(ispin)%matrix, sab_orb)
438 CALL dbcsr_set(matrix_ks(ispin)%matrix, 0.0_dp)
439 END DO
440 CALL set_ks_env(ks_env, matrix_ks=matrix_ks)
441 END IF
442
443 CALL timestop(handle)
444
445 END SUBROUTINE ls_scf_init_qs
446
447! **************************************************************************************************
448!> \brief get an atomic initial guess
449!> \param qs_env ...
450!> \param ls_scf_env ...
451!> \param energy ...
452!> \param nonscf ...
453!> \par History
454!> 2012.11 created [Joost VandeVondele]
455!> \author Joost VandeVondele
456! **************************************************************************************************
457 SUBROUTINE ls_scf_qs_atomic_guess(qs_env, ls_scf_env, energy, nonscf)
458 TYPE(qs_environment_type), POINTER :: qs_env
459 TYPE(ls_scf_env_type) :: ls_scf_env
460 REAL(kind=dp) :: energy
461 LOGICAL, INTENT(IN), OPTIONAL :: nonscf
462
463 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_qs_atomic_guess'
464
465 INTEGER :: handle, nspin, unit_nr
466 INTEGER, DIMENSION(2) :: nelectron_spin
467 LOGICAL :: do_scf, has_unit_metric
468 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
469 TYPE(cp_logger_type), POINTER :: logger
470 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, rho_ao
471 TYPE(dft_control_type), POINTER :: dft_control
472 TYPE(mp_para_env_type), POINTER :: para_env
473 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
474 TYPE(qs_energy_type), POINTER :: qs_energy
475 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
476 TYPE(qs_ks_env_type), POINTER :: ks_env
477 TYPE(qs_rho_type), POINTER :: rho
478
479 CALL timeset(routinen, handle)
480 NULLIFY (rho, rho_ao)
481
482 ! get a useful output_unit
483 logger => cp_get_default_logger()
484 IF (logger%para_env%is_source()) THEN
485 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
486 ELSE
487 unit_nr = -1
488 END IF
489
490 ! get basic quantities from the qs_env
491 CALL get_qs_env(qs_env, dft_control=dft_control, &
492 matrix_s=matrix_s, &
493 matrix_ks=matrix_ks, &
494 ks_env=ks_env, &
495 energy=qs_energy, &
496 atomic_kind_set=atomic_kind_set, &
497 qs_kind_set=qs_kind_set, &
498 particle_set=particle_set, &
499 has_unit_metric=has_unit_metric, &
500 para_env=para_env, &
501 nelectron_spin=nelectron_spin, &
502 rho=rho)
503
504 CALL qs_rho_get(rho, rho_ao=rho_ao)
505
506 nspin = dft_control%nspins
507
508 ! create an initial atomic guess
509 IF (dft_control%qs_control%dftb .OR. dft_control%qs_control%semi_empirical .OR. &
510 dft_control%qs_control%xtb) THEN
511 CALL calculate_mopac_dm(rho_ao, matrix_s(1)%matrix, has_unit_metric, &
512 dft_control, particle_set, atomic_kind_set, qs_kind_set, &
513 nspin, nelectron_spin, para_env)
514 ELSE
515 CALL calculate_atomic_block_dm(rho_ao, matrix_s(1)%matrix, atomic_kind_set, qs_kind_set, &
516 nspin, nelectron_spin, unit_nr, para_env)
517 END IF
518
519 do_scf = .true.
520 IF (PRESENT(nonscf)) do_scf = .NOT. nonscf
521 IF (do_scf) THEN
522 CALL qs_rho_update_rho(rho, qs_env=qs_env)
523 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
524 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false., just_energy=.false.)
525 energy = qs_energy%total
526 ELSE
527 CALL ls_nonscf_ks(qs_env, ls_scf_env, energy)
528 END IF
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 use the external density in ls_scf_env to compute the new KS matrix
617!> \param qs_env ...
618!> \param ls_scf_env ...
619!> \param energy_new ...
620! **************************************************************************************************
621 SUBROUTINE ls_nonscf_ks(qs_env, ls_scf_env, energy_new)
622 TYPE(qs_environment_type), POINTER :: qs_env
623 TYPE(ls_scf_env_type) :: ls_scf_env
624 REAL(kind=dp) :: energy_new
625
626 CHARACTER(len=*), PARAMETER :: routinen = 'ls_nonscf_ks'
627
628 INTEGER :: handle, ispin, nspin
629 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
630 TYPE(harris_type), POINTER :: harris_env
631 TYPE(mp_para_env_type), POINTER :: para_env
632 TYPE(qs_energy_type), POINTER :: energy
633 TYPE(qs_rho_type), POINTER :: rho
634
635 NULLIFY (energy, rho, rho_ao)
636 CALL timeset(routinen, handle)
637
638 nspin = ls_scf_env%nspins
639 CALL get_qs_env(qs_env, para_env=para_env, energy=energy, rho=rho)
640 CALL qs_rho_get(rho, rho_ao=rho_ao)
641
642 ! set the new density matrix
643 DO ispin = 1, nspin
644 CALL matrix_ls_to_qs(rho_ao(ispin)%matrix, ls_scf_env%matrix_p(ispin), &
645 ls_scf_env%ls_mstruct, covariant=.false.)
646 END DO
647
648 IF (qs_env%harris_method) THEN
649 CALL get_qs_env(qs_env, harris_env=harris_env)
650 CALL harris_density_update(qs_env, harris_env)
651 END IF
652 ! compute the corresponding KS matrix and new energy
653 CALL qs_rho_update_rho(rho, qs_env=qs_env)
654 IF (ls_scf_env%do_rho_mixing) THEN
655 cpabort("P mixing not implemented in linear scaling NONSCF. ")
656 END IF
657
658 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
659 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false., &
660 just_energy=.false., print_active=.true.)
661 energy_new = energy%total
662
663 CALL timestop(handle)
664
665 END SUBROUTINE ls_nonscf_ks
666
667! **************************************************************************************************
668!> \brief use the new density matrix in ls_scf_env to compute the new energy
669!> \param qs_env ...
670!> \param ls_scf_env ...
671! **************************************************************************************************
672 SUBROUTINE ls_nonscf_energy(qs_env, ls_scf_env)
673 TYPE(qs_environment_type), POINTER :: qs_env
674 TYPE(ls_scf_env_type) :: ls_scf_env
675
676 CHARACTER(len=*), PARAMETER :: routinen = 'ls_nonscf_energy'
677
678 INTEGER :: handle, ispin, nspin
679 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_h, matrix_ks, rho_ao
680 TYPE(mp_para_env_type), POINTER :: para_env
681 TYPE(qs_energy_type), POINTER :: energy
682 TYPE(qs_rho_type), POINTER :: rho
683
684 NULLIFY (energy, rho, rho_ao)
685 CALL timeset(routinen, handle)
686 IF (qs_env%qmmm) THEN
687 cpabort("NYA")
688 END IF
689
690 nspin = ls_scf_env%nspins
691 CALL get_qs_env(qs_env, para_env=para_env, energy=energy, rho=rho)
692 CALL qs_rho_get(rho, rho_ao=rho_ao)
693
694 ! set the new density matrix
695 DO ispin = 1, nspin
696 CALL matrix_ls_to_qs(rho_ao(ispin)%matrix, ls_scf_env%matrix_p(ispin), &
697 ls_scf_env%ls_mstruct, covariant=.false.)
698 END DO
699
700 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
701
702 ! band energy : Tr(PH)
703 CALL get_qs_env(qs_env, matrix_ks=matrix_ks)
704 CALL calculate_ptrace(matrix_ks, rho_ao, energy%band, nspin)
705 ! core energy : Tr(Ph)
706 energy%total = energy%total - energy%core
707 CALL get_qs_env(qs_env, matrix_h=matrix_h)
708 CALL calculate_ptrace(matrix_h, rho_ao, energy%core, nspin)
709
710 CALL timestop(handle)
711
712 END SUBROUTINE ls_nonscf_energy
713
714! **************************************************************************************************
715!> \brief ...
716!> \param qs_env ...
717!> \param ls_scf_env ...
718!> \param matrix_p_ls ...
719!> \param unit_nr ...
720!> \param title ...
721!> \param stride ...
722! **************************************************************************************************
723 SUBROUTINE write_matrix_to_cube(qs_env, ls_scf_env, matrix_p_ls, unit_nr, title, stride)
724 TYPE(qs_environment_type), POINTER :: qs_env
725 TYPE(ls_scf_env_type) :: ls_scf_env
726 TYPE(dbcsr_type), INTENT(IN) :: matrix_p_ls
727 INTEGER, INTENT(IN) :: unit_nr
728 CHARACTER(LEN=*), INTENT(IN) :: title
729 INTEGER, DIMENSION(:), POINTER :: stride
730
731 CHARACTER(len=*), PARAMETER :: routinen = 'write_matrix_to_cube'
732
733 INTEGER :: handle
734 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
735 TYPE(dbcsr_type), TARGET :: matrix_p_qs
736 TYPE(particle_list_type), POINTER :: particles
737 TYPE(pw_c1d_gs_type) :: wf_g
738 TYPE(pw_env_type), POINTER :: pw_env
739 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
740 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
741 TYPE(pw_r3d_rs_type) :: wf_r
742 TYPE(qs_ks_env_type), POINTER :: ks_env
743 TYPE(qs_subsys_type), POINTER :: subsys
744
745 CALL timeset(routinen, handle)
746
747 NULLIFY (ks_env, pw_env, auxbas_pw_pool, pw_pools, particles, subsys, matrix_ks)
748
749 CALL get_qs_env(qs_env, &
750 ks_env=ks_env, &
751 subsys=subsys, &
752 pw_env=pw_env, &
753 matrix_ks=matrix_ks)
754
755 CALL qs_subsys_get(subsys, particles=particles)
756
757 ! convert the density matrix (ls style) to QS style
758 CALL dbcsr_copy(matrix_p_qs, matrix_ks(1)%matrix)
759 CALL dbcsr_set(matrix_p_qs, 0.0_dp) !zero matrix creation
760 CALL matrix_ls_to_qs(matrix_p_qs, matrix_p_ls, ls_scf_env%ls_mstruct, covariant=.false.)
761
762 ! Print total electronic density
763 CALL pw_env_get(pw_env=pw_env, &
764 auxbas_pw_pool=auxbas_pw_pool, &
765 pw_pools=pw_pools)
766 CALL auxbas_pw_pool%create_pw(pw=wf_r)
767 CALL pw_zero(wf_r)
768 CALL auxbas_pw_pool%create_pw(pw=wf_g)
769 CALL pw_zero(wf_g)
770 CALL calculate_rho_elec(matrix_p=matrix_p_qs, &
771 rho=wf_r, &
772 rho_gspace=wf_g, &
773 ks_env=ks_env)
774
775 ! write this to a cube
776 CALL cp_pw_to_cube(wf_r, unit_nr=unit_nr, title=title, &
777 particles=particles, stride=stride)
778
779 !free memory
780 CALL auxbas_pw_pool%give_back_pw(wf_r)
781 CALL auxbas_pw_pool%give_back_pw(wf_g)
782 CALL dbcsr_release(matrix_p_qs)
783
784 CALL timestop(handle)
785
786 END SUBROUTINE write_matrix_to_cube
787
788! **************************************************************************************************
789!> \brief Initialize g-space density mixing
790!> \param qs_env ...
791!> \param ls_scf_env ...
792! **************************************************************************************************
793 SUBROUTINE rho_mixing_ls_init(qs_env, ls_scf_env)
794 TYPE(qs_environment_type), POINTER :: qs_env
795 TYPE(ls_scf_env_type) :: ls_scf_env
796
797 CHARACTER(len=*), PARAMETER :: routinen = 'rho_mixing_ls_init'
798
799 INTEGER :: handle
800 TYPE(dft_control_type), POINTER :: dft_control
801 TYPE(qs_rho_type), POINTER :: rho
802 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom
803
804 CALL timeset(routinen, handle)
805
806 CALL get_qs_env(qs_env, dft_control=dft_control, rho=rho)
807
808 CALL mixing_allocate(qs_env, ls_scf_env%density_mixing_method, nspins=ls_scf_env%nspins, &
809 mixing_store=ls_scf_env%mixing_store)
810 IF (ls_scf_env%density_mixing_method >= gspace_mixing_nr) THEN
811 IF (dft_control%qs_control%gapw) THEN
812 CALL get_qs_env(qs_env, rho_atom_set=rho_atom)
813 CALL mixing_init(ls_scf_env%density_mixing_method, rho, ls_scf_env%mixing_store, &
814 ls_scf_env%para_env, rho_atom=rho_atom)
815 ELSEIF (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb) THEN
816 CALL charge_mixing_init(ls_scf_env%mixing_store)
817 ELSEIF (dft_control%qs_control%semi_empirical) THEN
818 cpabort('SE Code not possible')
819 ELSE
820 CALL mixing_init(ls_scf_env%density_mixing_method, rho, ls_scf_env%mixing_store, &
821 ls_scf_env%para_env)
822 END IF
823 END IF
824 CALL timestop(handle)
825 END SUBROUTINE rho_mixing_ls_init
826
827END MODULE dm_ls_scf_qs
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
pw_methods::pw_zero
Definition pw_methods.F:82
qs_core_energies::calculate_ptrace
Definition qs_core_energies.F:60
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_distribution_release
subroutine, public dbcsr_distribution_release(dist)
...
Definition cp_dbcsr_api.F:629
cp_dbcsr_api::dbcsr_distribution_new
subroutine, public dbcsr_distribution_new(dist, template, group, pgrid, row_dist, col_dist, reuse_arrays)
...
Definition cp_dbcsr_api.F:608
cp_dbcsr_api::dbcsr_distribution_hold
subroutine, public dbcsr_distribution_hold(dist)
...
Definition cp_dbcsr_api.F:588
cp_dbcsr_api::dbcsr_desymmetrize
subroutine, public dbcsr_desymmetrize(matrix_a, matrix_b)
...
Definition cp_dbcsr_api.F:517
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_multiply
subroutine, public dbcsr_multiply(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)
...
Definition cp_dbcsr_api.F:1073
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:794
cp_dbcsr_api::dbcsr_finalize
subroutine, public dbcsr_finalize(matrix)
...
Definition cp_dbcsr_api.F:659
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1119
cp_dbcsr_api::dbcsr_complete_redistribute
subroutine, public dbcsr_complete_redistribute(matrix, redist)
...
Definition cp_dbcsr_api.F:317
cp_dbcsr_api::dbcsr_distribution_get
subroutine, public dbcsr_distribution_get(dist, row_dist, col_dist, nrows, ncols, has_threads, group, mynode, numnodes, nprows, npcols, myprow, mypcol, pgrid, subgroups_defined, prow_group, pcol_group)
...
Definition cp_dbcsr_api.F:564
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::ls_scf_qs_atomic_guess
subroutine, public ls_scf_qs_atomic_guess(qs_env, ls_scf_env, energy, nonscf)
get an atomic initial guess
Definition dm_ls_scf_qs.F:458
dm_ls_scf_qs::ls_nonscf_ks
subroutine, public ls_nonscf_ks(qs_env, ls_scf_env, energy_new)
use the external density in ls_scf_env to compute the new KS matrix
Definition dm_ls_scf_qs.F:622
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:306
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:365
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:724
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:794
dm_ls_scf_qs::ls_nonscf_energy
subroutine, public ls_nonscf_energy(qs_env, ls_scf_env)
use the new density matrix in ls_scf_env to compute the new energy
Definition dm_ls_scf_qs.F:673
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:99
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:212
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:399
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:963
input_constants::ls_cluster_atomic
integer, parameter, public ls_cluster_atomic
Definition input_constants.F:963
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:56
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:1711
qs_core_energies
Calculation of the energies concerning the core charge distribution.
Definition qs_core_energies.F:14
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_pp, 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, 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)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
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_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::harris_density_update
subroutine, public harris_density_update(qs_env, harris_env)
...
Definition qs_harris_utils.F:222
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:1187
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:1080
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_pp, 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:572
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:927
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:642
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:396
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:109
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:377
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:570
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:180
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
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:217
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: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:136
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