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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 2000-2026 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 USE tblite_interface, ONLY: tb_get_energy
75 USE tblite_types, ONLY: tblite_type
76#include "./base/base_uses.f90"
77
78 IMPLICIT NONE
79
80 PRIVATE
81
82 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dm_ls_scf_qs'
83
84 PUBLIC :: matrix_ls_create, matrix_qs_to_ls, matrix_ls_to_qs, ls_scf_init_qs, &
85 ls_nonscf_ks, ls_nonscf_energy, ls_scf_dm_to_ks, ls_scf_qs_atomic_guess, &
86 write_matrix_to_cube, rho_mixing_ls_init, matrix_decluster
87
88CONTAINS
89
90! **************************************************************************************************
91!> \brief create a matrix for use (and as a template) in ls based on a qs template
92!> \param matrix_ls ...
93!> \param matrix_qs ...
94!> \param ls_mstruct ...
95!> \par History
96!> 2011.03 created [Joost VandeVondele]
97!> 2015.09 add support for PAO [Ole Schuett]
98!> \author Joost VandeVondele
99! **************************************************************************************************
100 SUBROUTINE matrix_ls_create(matrix_ls, matrix_qs, ls_mstruct)
101 TYPE(dbcsr_type) :: matrix_ls, matrix_qs
102 TYPE(ls_mstruct_type), INTENT(IN) :: ls_mstruct
103
104 CHARACTER(len=*), PARAMETER :: routinen = 'matrix_ls_create'
105
106 CHARACTER(len=default_string_length) :: name
107 INTEGER :: handle, iatom, imol, jatom, natom, nmol
108 INTEGER, ALLOCATABLE, DIMENSION(:), TARGET :: atom_to_cluster, atom_to_cluster_primus, &
109 clustered_blk_sizes, primus_of_mol
110 INTEGER, DIMENSION(:), POINTER :: clustered_col_dist, clustered_row_dist, &
111 ls_blk_sizes, ls_col_dist, ls_row_dist
112 TYPE(dbcsr_distribution_type) :: ls_dist, ls_dist_clustered
113
114 CALL timeset(routinen, handle)
115
116 ! Defaults -----------------------------------------------------------------------------------
117 CALL dbcsr_get_info(matrix_qs, col_blk_size=ls_blk_sizes, distribution=ls_dist)
118 CALL dbcsr_distribution_hold(ls_dist)
119 CALL dbcsr_distribution_get(ls_dist, row_dist=ls_row_dist, col_dist=ls_col_dist)
120
121 ! PAO ----------------------------------------------------------------------------------------
122 IF (ls_mstruct%do_pao) THEN
123 CALL dbcsr_get_info(ls_mstruct%matrix_A, col_blk_size=ls_blk_sizes)
124 END IF
125
126 ! Clustering ---------------------------------------------------------------------------------
127 SELECT CASE (ls_mstruct%cluster_type)
128 CASE (ls_cluster_atomic)
129 ! do nothing
130 CASE (ls_cluster_molecular)
131 ! create format of the clustered matrix
132 CALL dbcsr_get_info(matrix_qs, nblkrows_total=natom)
133 nmol = maxval(ls_mstruct%atom_to_molecule)
134 ALLOCATE (atom_to_cluster_primus(natom))
135 ALLOCATE (atom_to_cluster(natom))
136 ALLOCATE (primus_of_mol(nmol))
137 DO iatom = 1, natom
138 atom_to_cluster(iatom) = ls_mstruct%atom_to_molecule(iatom)
139 ! the first atom of the molecule is the primus
140 ! if the number of atoms per molecule is independent of system size, this is not a quadratic loop
141 ! it assumes that all atoms of the molecule are consecutive.
142 DO jatom = iatom, 1, -1
143 IF (ls_mstruct%atom_to_molecule(jatom) == atom_to_cluster(iatom)) THEN
144 atom_to_cluster_primus(iatom) = jatom
145 ELSE
146 EXIT
147 END IF
148 END DO
149 primus_of_mol(atom_to_cluster(iatom)) = atom_to_cluster_primus(iatom)
150 END DO
151
152 ! row
153 ALLOCATE (clustered_row_dist(nmol))
154 DO imol = 1, nmol
155 clustered_row_dist(imol) = ls_row_dist(primus_of_mol(imol))
156 END DO
157
158 ! col
159 ALLOCATE (clustered_col_dist(nmol))
160 DO imol = 1, nmol
161 clustered_col_dist(imol) = ls_col_dist(primus_of_mol(imol))
162 END DO
163
164 ALLOCATE (clustered_blk_sizes(nmol))
165 clustered_blk_sizes = 0
166 DO iatom = 1, natom
167 clustered_blk_sizes(atom_to_cluster(iatom)) = clustered_blk_sizes(atom_to_cluster(iatom)) + &
168 ls_blk_sizes(iatom)
169 END DO
170 ls_blk_sizes => clustered_blk_sizes ! redirect pointer
171
172 ! create new distribution
173 CALL dbcsr_distribution_new(ls_dist_clustered, &
174 template=ls_dist, &
175 row_dist=clustered_row_dist, &
176 col_dist=clustered_col_dist, &
177 reuse_arrays=.true.)
178 CALL dbcsr_distribution_release(ls_dist)
179 ls_dist = ls_dist_clustered
180
181 CASE DEFAULT
182 cpabort("Unknown LS cluster type")
183 END SELECT
184
185 ! Create actual matrix -----------------------------------------------------------------------
186 CALL dbcsr_get_info(matrix_qs, name=name)
187 CALL dbcsr_create(matrix_ls, &
188 name=name, &
189 dist=ls_dist, &
190 matrix_type="S", &
191 row_blk_size=ls_blk_sizes, &
192 col_blk_size=ls_blk_sizes)
193 CALL dbcsr_distribution_release(ls_dist)
194 CALL dbcsr_finalize(matrix_ls)
195
196 CALL timestop(handle)
197
198 END SUBROUTINE matrix_ls_create
199
200! **************************************************************************************************
201!> \brief first link to QS, copy a QS matrix to LS matrix
202!> used to isolate QS style matrices from LS style
203!> will be useful for future features (e.g. precision, symmetry, blocking, ...)
204!> \param matrix_ls ...
205!> \param matrix_qs ...
206!> \param ls_mstruct ...
207!> \param covariant ...
208!> \par History
209!> 2010.10 created [Joost VandeVondele]
210!> 2015.09 add support for PAO [Ole Schuett]
211!> \author Joost VandeVondele
212! **************************************************************************************************
213 SUBROUTINE matrix_qs_to_ls(matrix_ls, matrix_qs, ls_mstruct, covariant)
214 TYPE(dbcsr_type) :: matrix_ls, matrix_qs
215 TYPE(ls_mstruct_type), INTENT(IN), TARGET :: ls_mstruct
216 LOGICAL, INTENT(IN) :: covariant
217
218 CHARACTER(len=*), PARAMETER :: routinen = 'matrix_qs_to_ls'
219
220 INTEGER :: handle
221 INTEGER, DIMENSION(:), POINTER :: pao_blk_sizes
222 TYPE(dbcsr_type) :: matrix_pao, matrix_tmp
223 TYPE(dbcsr_type), POINTER :: matrix_trafo
224
225 CALL timeset(routinen, handle)
226
227 IF (.NOT. ls_mstruct%do_pao) THEN
228 CALL matrix_cluster(matrix_ls, matrix_qs, ls_mstruct)
229
230 ELSE ! using pao
231 CALL dbcsr_get_info(ls_mstruct%matrix_A, col_blk_size=pao_blk_sizes)
232 CALL dbcsr_create(matrix_pao, &
233 matrix_type="N", &
234 template=matrix_qs, &
235 row_blk_size=pao_blk_sizes, &
236 col_blk_size=pao_blk_sizes)
237
238 matrix_trafo => ls_mstruct%matrix_A ! contra-variant
239 IF (covariant) matrix_trafo => ls_mstruct%matrix_B ! co-variant
240 CALL dbcsr_create(matrix_tmp, template=matrix_trafo)
241
242 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_qs, matrix_trafo, 0.0_dp, matrix_tmp)
243 CALL dbcsr_multiply("T", "N", 1.0_dp, matrix_trafo, matrix_tmp, 0.0_dp, matrix_pao)
244 CALL dbcsr_release(matrix_tmp)
245
246 CALL matrix_cluster(matrix_ls, matrix_pao, ls_mstruct)
247 CALL dbcsr_release(matrix_pao)
248 END IF
249
250 CALL timestop(handle)
251
252 END SUBROUTINE matrix_qs_to_ls
253
254! **************************************************************************************************
255!> \brief Performs molecular blocking and reduction to single precision if enabled
256!> \param matrix_out ...
257!> \param matrix_in ...
258!> \param ls_mstruct ...
259!> \author Ole Schuett
260! **************************************************************************************************
261 SUBROUTINE matrix_cluster(matrix_out, matrix_in, ls_mstruct)
262 TYPE(dbcsr_type) :: matrix_out, matrix_in
263 TYPE(ls_mstruct_type), INTENT(IN) :: ls_mstruct
264
265 CHARACTER(len=*), PARAMETER :: routinen = 'matrix_cluster'
266
267 INTEGER :: handle
268 TYPE(dbcsr_type) :: matrix_in_nosym
269
270 CALL timeset(routinen, handle)
271
272 SELECT CASE (ls_mstruct%cluster_type)
273 CASE (ls_cluster_atomic)
274 CALL dbcsr_copy(matrix_out, matrix_in)
275
276 CASE (ls_cluster_molecular)
277 ! desymmetrize the qs matrix
278 CALL dbcsr_create(matrix_in_nosym, template=matrix_in, matrix_type="N")
279 CALL dbcsr_desymmetrize(matrix_in, matrix_in_nosym)
280
281 ! perform the magic complete redistribute copy
282 CALL dbcsr_complete_redistribute(matrix_in_nosym, matrix_out)
283 CALL dbcsr_release(matrix_in_nosym)
284
285 CASE DEFAULT
286 cpabort("Unknown LS cluster type")
287 END SELECT
288
289 CALL timestop(handle)
290
291 END SUBROUTINE matrix_cluster
292
293! **************************************************************************************************
294!> \brief second link to QS, copy a LS matrix to QS matrix
295!> used to isolate QS style matrices from LS style
296!> will be useful for future features (e.g. precision, symmetry, blocking, ...)
297!> \param matrix_qs ...
298!> \param matrix_ls ...
299!> \param ls_mstruct ...
300!> \param covariant ...
301!> \param keep_sparsity will be passed on to dbcsr_copy, by default set to .TRUE.
302!> \par History
303!> 2010.10 created [Joost VandeVondele]
304!> 2015.09 add support for PAO [Ole Schuett]
305!> \author Joost VandeVondele
306! **************************************************************************************************
307 SUBROUTINE matrix_ls_to_qs(matrix_qs, matrix_ls, ls_mstruct, covariant, keep_sparsity)
308 TYPE(dbcsr_type) :: matrix_qs, matrix_ls
309 TYPE(ls_mstruct_type), INTENT(IN), TARGET :: ls_mstruct
310 LOGICAL :: covariant
311 LOGICAL, OPTIONAL :: keep_sparsity
312
313 CHARACTER(len=*), PARAMETER :: routinen = 'matrix_ls_to_qs'
314
315 INTEGER :: handle
316 INTEGER, DIMENSION(:), POINTER :: pao_blk_sizes
317 LOGICAL :: my_keep_sparsity
318 TYPE(dbcsr_type) :: matrix_declustered, matrix_tmp1, &
319 matrix_tmp2
320 TYPE(dbcsr_type), POINTER :: matrix_trafo
321
322 CALL timeset(routinen, handle)
323
324 my_keep_sparsity = .true.
325 IF (PRESENT(keep_sparsity)) &
326 my_keep_sparsity = keep_sparsity
327
328 IF (.NOT. ls_mstruct%do_pao) THEN
329 CALL dbcsr_create(matrix_declustered, template=matrix_qs)
330 CALL matrix_decluster(matrix_declustered, matrix_ls, ls_mstruct)
331 CALL dbcsr_copy(matrix_qs, matrix_declustered, keep_sparsity=my_keep_sparsity)
332 CALL dbcsr_release(matrix_declustered)
333
334 ELSE ! using pao
335 CALL dbcsr_get_info(ls_mstruct%matrix_A, col_blk_size=pao_blk_sizes)
336 CALL dbcsr_create(matrix_declustered, &
337 template=matrix_qs, &
338 row_blk_size=pao_blk_sizes, &
339 col_blk_size=pao_blk_sizes)
340
341 CALL matrix_decluster(matrix_declustered, matrix_ls, ls_mstruct)
342
343 matrix_trafo => ls_mstruct%matrix_B ! contra-variant
344 IF (covariant) matrix_trafo => ls_mstruct%matrix_A ! co-variant
345 CALL dbcsr_create(matrix_tmp1, template=matrix_trafo)
346 CALL dbcsr_create(matrix_tmp2, template=matrix_qs)
347 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_trafo, matrix_declustered, 0.0_dp, matrix_tmp1)
348 CALL dbcsr_multiply("N", "T", 1.0_dp, matrix_tmp1, matrix_trafo, 0.0_dp, matrix_tmp2)
349 CALL dbcsr_copy(matrix_qs, matrix_tmp2, keep_sparsity=my_keep_sparsity)
350 CALL dbcsr_release(matrix_declustered)
351 CALL dbcsr_release(matrix_tmp1)
352 CALL dbcsr_release(matrix_tmp2)
353 END IF
354
355 CALL timestop(handle)
356
357 END SUBROUTINE matrix_ls_to_qs
358
359! **************************************************************************************************
360!> \brief Reverses molecular blocking and reduction to single precision if enabled
361!> \param matrix_out ...
362!> \param matrix_in ...
363!> \param ls_mstruct ...
364!> \author Ole Schuett
365! **************************************************************************************************
366 SUBROUTINE matrix_decluster(matrix_out, matrix_in, ls_mstruct)
367 TYPE(dbcsr_type) :: matrix_out, matrix_in
368 TYPE(ls_mstruct_type), INTENT(IN) :: ls_mstruct
369
370 CHARACTER(len=*), PARAMETER :: routinen = 'matrix_decluster'
371
372 INTEGER :: handle
373
374 CALL timeset(routinen, handle)
375
376 SELECT CASE (ls_mstruct%cluster_type)
377 CASE (ls_cluster_atomic)
378 CALL dbcsr_copy(matrix_out, matrix_in)
379
380 CASE (ls_cluster_molecular)
381 ! perform the magic complete redistribute copy
382 CALL dbcsr_complete_redistribute(matrix_in, matrix_out)
383
384 CASE DEFAULT
385 cpabort("Unknown LS cluster type")
386 END SELECT
387
388 CALL timestop(handle)
389
390 END SUBROUTINE matrix_decluster
391
392! **************************************************************************************************
393!> \brief further required initialization of QS.
394!> Might be factored-out since this seems common code with the other SCF.
395!> \param qs_env ...
396!> \par History
397!> 2010.10 created [Joost VandeVondele]
398!> \author Joost VandeVondele
399! **************************************************************************************************
400 SUBROUTINE ls_scf_init_qs(qs_env)
401 TYPE(qs_environment_type), POINTER :: qs_env
402
403 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_init_qs'
404
405 INTEGER :: handle, ispin, nspin, unit_nr
406 TYPE(cp_logger_type), POINTER :: logger
407 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
408 TYPE(dft_control_type), POINTER :: dft_control
409 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
410 POINTER :: sab_orb
411 TYPE(qs_ks_env_type), POINTER :: ks_env
412
413 NULLIFY (sab_orb)
414 CALL timeset(routinen, handle)
415
416 ! get a useful output_unit
417 logger => cp_get_default_logger()
418 IF (logger%para_env%is_source()) THEN
419 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
420 ELSE
421 unit_nr = -1
422 END IF
423
424 ! get basic quantities from the qs_env
425 CALL get_qs_env(qs_env, dft_control=dft_control, &
426 matrix_s=matrix_s, &
427 matrix_ks=matrix_ks, &
428 ks_env=ks_env, &
429 sab_orb=sab_orb)
430
431 nspin = dft_control%nspins
432
433 ! we might have to create matrix_ks
434 IF (.NOT. ASSOCIATED(matrix_ks)) THEN
435 CALL dbcsr_allocate_matrix_set(matrix_ks, nspin)
436 DO ispin = 1, nspin
437 ALLOCATE (matrix_ks(ispin)%matrix)
438 CALL dbcsr_create(matrix_ks(ispin)%matrix, template=matrix_s(1)%matrix)
439 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks(ispin)%matrix, sab_orb)
440 CALL dbcsr_set(matrix_ks(ispin)%matrix, 0.0_dp)
441 END DO
442 CALL set_ks_env(ks_env, matrix_ks=matrix_ks)
443 END IF
444
445 CALL timestop(handle)
446
447 END SUBROUTINE ls_scf_init_qs
448
449! **************************************************************************************************
450!> \brief get an atomic initial guess
451!> \param qs_env ...
452!> \param ls_scf_env ...
453!> \param energy ...
454!> \param nonscf ...
455!> \par History
456!> 2012.11 created [Joost VandeVondele]
457!> \author Joost VandeVondele
458! **************************************************************************************************
459 SUBROUTINE ls_scf_qs_atomic_guess(qs_env, ls_scf_env, energy, nonscf)
460 TYPE(qs_environment_type), POINTER :: qs_env
461 TYPE(ls_scf_env_type) :: ls_scf_env
462 REAL(kind=dp) :: energy
463 LOGICAL, INTENT(IN), OPTIONAL :: nonscf
464
465 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_qs_atomic_guess'
466
467 INTEGER :: handle, nspin, unit_nr
468 INTEGER, DIMENSION(2) :: nelectron_spin
469 LOGICAL :: do_scf, has_unit_metric
470 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
471 TYPE(cp_logger_type), POINTER :: logger
472 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, rho_ao
473 TYPE(dft_control_type), POINTER :: dft_control
474 TYPE(mp_para_env_type), POINTER :: para_env
475 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
476 TYPE(qs_energy_type), POINTER :: qs_energy
477 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
478 TYPE(qs_ks_env_type), POINTER :: ks_env
479 TYPE(qs_rho_type), POINTER :: rho
480
481 CALL timeset(routinen, handle)
482 NULLIFY (rho, rho_ao)
483
484 ! get a useful output_unit
485 logger => cp_get_default_logger()
486 IF (logger%para_env%is_source()) THEN
487 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
488 ELSE
489 unit_nr = -1
490 END IF
491
492 ! get basic quantities from the qs_env
493 CALL get_qs_env(qs_env, dft_control=dft_control, &
494 matrix_s=matrix_s, &
495 matrix_ks=matrix_ks, &
496 ks_env=ks_env, &
497 energy=qs_energy, &
498 atomic_kind_set=atomic_kind_set, &
499 qs_kind_set=qs_kind_set, &
500 particle_set=particle_set, &
501 has_unit_metric=has_unit_metric, &
502 para_env=para_env, &
503 nelectron_spin=nelectron_spin, &
504 rho=rho)
505
506 CALL qs_rho_get(rho, rho_ao=rho_ao)
507
508 nspin = dft_control%nspins
509
510 ! create an initial atomic guess
511 IF (dft_control%qs_control%dftb .OR. dft_control%qs_control%semi_empirical .OR. &
512 dft_control%qs_control%xtb) THEN
513 CALL calculate_mopac_dm(rho_ao, matrix_s(1)%matrix, has_unit_metric, &
514 dft_control, particle_set, atomic_kind_set, qs_kind_set, &
515 nspin, nelectron_spin, para_env)
516 ELSE
517 CALL calculate_atomic_block_dm(rho_ao, matrix_s(1)%matrix, atomic_kind_set, qs_kind_set, &
518 nspin, nelectron_spin, unit_nr, para_env)
519 END IF
520
521 do_scf = .true.
522 IF (PRESENT(nonscf)) do_scf = .NOT. nonscf
523 IF (do_scf) THEN
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 CALL ls_scf_tblite_energy(qs_env, qs_energy)
528 energy = qs_energy%total
529 ELSE
530 CALL ls_nonscf_ks(qs_env, ls_scf_env, energy)
531 END IF
532
533 CALL timestop(handle)
534
535 END SUBROUTINE ls_scf_qs_atomic_guess
536
537! **************************************************************************************************
538!> \brief use the density matrix in ls_scf_env to compute the new energy and KS matrix
539!> \param qs_env ...
540!> \param ls_scf_env ...
541!> \param energy_new ...
542!> \param iscf ...
543!> \par History
544!> 2011.04 created [Joost VandeVondele]
545!> 2015.02 added gspace density mixing [Patrick Seewald]
546!> \author Joost VandeVondele
547! **************************************************************************************************
548 SUBROUTINE ls_scf_dm_to_ks(qs_env, ls_scf_env, energy_new, iscf)
549 TYPE(qs_environment_type), POINTER :: qs_env
550 TYPE(ls_scf_env_type) :: ls_scf_env
551 REAL(kind=dp) :: energy_new
552 INTEGER, INTENT(IN) :: iscf
553
554 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_dm_to_ks'
555
556 INTEGER :: handle, ispin, nspin, unit_nr
557 TYPE(cp_logger_type), POINTER :: logger
558 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
559 TYPE(mp_para_env_type), POINTER :: para_env
560 TYPE(qs_energy_type), POINTER :: energy
561 TYPE(qs_rho_type), POINTER :: rho
562
563 NULLIFY (energy, rho, rho_ao)
564 CALL timeset(routinen, handle)
565
566 logger => cp_get_default_logger()
567 IF (logger%para_env%is_source()) THEN
568 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
569 ELSE
570 unit_nr = -1
571 END IF
572
573 nspin = ls_scf_env%nspins
574 CALL get_qs_env(qs_env, para_env=para_env, energy=energy, rho=rho)
575 CALL qs_rho_get(rho, rho_ao=rho_ao)
576
577 ! set the new density matrix
578 DO ispin = 1, nspin
579 CALL matrix_ls_to_qs(rho_ao(ispin)%matrix, ls_scf_env%matrix_p(ispin), &
580 ls_scf_env%ls_mstruct, covariant=.false.)
581 END DO
582
583 ! compute the corresponding KS matrix and new energy, mix density if requested
584 CALL qs_rho_update_rho(rho, qs_env=qs_env)
585 IF (ls_scf_env%do_rho_mixing) THEN
586 IF (ls_scf_env%density_mixing_method == direct_mixing_nr) &
587 cpabort("Direct P mixing not implemented in linear scaling SCF. ")
588 IF (ls_scf_env%density_mixing_method >= gspace_mixing_nr) THEN
589 IF (iscf > max(ls_scf_env%mixing_store%nskip_mixing, 1)) THEN
590 CALL gspace_mixing(qs_env, ls_scf_env%density_mixing_method, &
591 ls_scf_env%mixing_store, rho, para_env, &
592 iscf - 1)
593 IF (unit_nr > 0) THEN
594 WRITE (unit_nr, '(A57)') &
595 "*********************************************************"
596 WRITE (unit_nr, '(A13,F5.3,A20,A6,A7,I3)') &
597 " Using ALPHA=", ls_scf_env%mixing_store%alpha, &
598 " to mix rho: method=", ls_scf_env%mixing_store%iter_method, ", iscf=", iscf
599 WRITE (unit_nr, '(A8,F5.3,A6,F5.3,A8)') &
600 " rho_nw=", ls_scf_env%mixing_store%alpha, "*rho + ", &
601 1.0_dp - ls_scf_env%mixing_store%alpha, "*rho_old"
602 WRITE (unit_nr, '(A57)') &
603 "*********************************************************"
604 END IF
605 END IF
606 END IF
607 END IF
608
609 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
610 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false., &
611 just_energy=.false., print_active=.true.)
612 CALL ls_scf_tblite_energy(qs_env, energy)
613 energy_new = energy%total
614
615 CALL timestop(handle)
616
617 END SUBROUTINE ls_scf_dm_to_ks
618
619! **************************************************************************************************
620!> \brief use the external density in ls_scf_env to compute the new KS matrix
621!> \param qs_env ...
622!> \param ls_scf_env ...
623!> \param energy_new ...
624! **************************************************************************************************
625 SUBROUTINE ls_nonscf_ks(qs_env, ls_scf_env, energy_new)
626 TYPE(qs_environment_type), POINTER :: qs_env
627 TYPE(ls_scf_env_type) :: ls_scf_env
628 REAL(kind=dp) :: energy_new
629
630 CHARACTER(len=*), PARAMETER :: routinen = 'ls_nonscf_ks'
631
632 INTEGER :: handle, ispin, nspin
633 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
634 TYPE(harris_type), POINTER :: harris_env
635 TYPE(mp_para_env_type), POINTER :: para_env
636 TYPE(qs_energy_type), POINTER :: energy
637 TYPE(qs_rho_type), POINTER :: rho
638
639 NULLIFY (energy, rho, rho_ao)
640 CALL timeset(routinen, handle)
641
642 nspin = ls_scf_env%nspins
643 CALL get_qs_env(qs_env, para_env=para_env, energy=energy, rho=rho)
644 CALL qs_rho_get(rho, rho_ao=rho_ao)
645
646 ! set the new density matrix
647 DO ispin = 1, nspin
648 CALL matrix_ls_to_qs(rho_ao(ispin)%matrix, ls_scf_env%matrix_p(ispin), &
649 ls_scf_env%ls_mstruct, covariant=.false.)
650 END DO
651
652 IF (qs_env%harris_method) THEN
653 CALL get_qs_env(qs_env, harris_env=harris_env)
654 CALL harris_density_update(qs_env, harris_env)
655 END IF
656 ! compute the corresponding KS matrix and new energy
657 CALL qs_rho_update_rho(rho, qs_env=qs_env)
658 IF (ls_scf_env%do_rho_mixing) THEN
659 cpabort("P mixing not implemented in linear scaling NONSCF. ")
660 END IF
661
662 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
663 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false., &
664 just_energy=.false., print_active=.true.)
665 CALL ls_scf_tblite_energy(qs_env, energy)
666 energy_new = energy%total
667
668 CALL timestop(handle)
669
670 END SUBROUTINE ls_nonscf_ks
671
672! **************************************************************************************************
673!> \brief use the new density matrix in ls_scf_env to compute the new energy
674!> \param qs_env ...
675!> \param ls_scf_env ...
676! **************************************************************************************************
677 SUBROUTINE ls_nonscf_energy(qs_env, ls_scf_env)
678 TYPE(qs_environment_type), POINTER :: qs_env
679 TYPE(ls_scf_env_type) :: ls_scf_env
680
681 CHARACTER(len=*), PARAMETER :: routinen = 'ls_nonscf_energy'
682
683 INTEGER :: handle, ispin, nspin
684 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_h, matrix_ks, rho_ao
685 TYPE(mp_para_env_type), POINTER :: para_env
686 TYPE(qs_energy_type), POINTER :: energy
687 TYPE(qs_rho_type), POINTER :: rho
688
689 NULLIFY (energy, rho, rho_ao)
690 CALL timeset(routinen, handle)
691 IF (qs_env%qmmm) THEN
692 cpabort("NYA")
693 END IF
694
695 nspin = ls_scf_env%nspins
696 CALL get_qs_env(qs_env, para_env=para_env, energy=energy, rho=rho)
697 CALL qs_rho_get(rho, rho_ao=rho_ao)
698
699 ! set the new density matrix
700 DO ispin = 1, nspin
701 CALL matrix_ls_to_qs(rho_ao(ispin)%matrix, ls_scf_env%matrix_p(ispin), &
702 ls_scf_env%ls_mstruct, covariant=.false.)
703 END DO
704
705 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
706
707 ! band energy : Tr(PH)
708 CALL get_qs_env(qs_env, matrix_ks=matrix_ks)
709 CALL calculate_ptrace(matrix_ks, rho_ao, energy%band, nspin, .true.)
710 ! core energy : Tr(Ph)
711 energy%total = energy%total - energy%core
712 CALL get_qs_env(qs_env, matrix_h=matrix_h)
713 CALL calculate_ptrace(matrix_h, rho_ao, energy%core, nspin)
714
715 CALL timestop(handle)
716
717 END SUBROUTINE ls_nonscf_energy
718
719! **************************************************************************************************
720!> \brief update CP2K/tblite total energy after an LS_SCF KS rebuild.
721!> \param qs_env ...
722!> \param energy ...
723! **************************************************************************************************
724 SUBROUTINE ls_scf_tblite_energy(qs_env, energy)
725 TYPE(qs_environment_type), POINTER :: qs_env
726 TYPE(qs_energy_type), POINTER :: energy
727
728 TYPE(dft_control_type), POINTER :: dft_control
729 TYPE(tblite_type), POINTER :: tb
730
731 NULLIFY (dft_control, tb)
732 CALL get_qs_env(qs_env, dft_control=dft_control, tb_tblite=tb)
733
734 IF (dft_control%qs_control%xtb .AND. dft_control%qs_control%xtb_control%do_tblite) THEN
735 cpassert(ASSOCIATED(tb))
736 CALL tb_get_energy(qs_env, tb, energy)
737 END IF
738
739 END SUBROUTINE ls_scf_tblite_energy
740
741! **************************************************************************************************
742!> \brief ...
743!> \param qs_env ...
744!> \param ls_scf_env ...
745!> \param matrix_p_ls ...
746!> \param unit_nr ...
747!> \param title ...
748!> \param stride ...
749! **************************************************************************************************
750 SUBROUTINE write_matrix_to_cube(qs_env, ls_scf_env, matrix_p_ls, unit_nr, title, stride)
751 TYPE(qs_environment_type), POINTER :: qs_env
752 TYPE(ls_scf_env_type) :: ls_scf_env
753 TYPE(dbcsr_type), INTENT(IN) :: matrix_p_ls
754 INTEGER, INTENT(IN) :: unit_nr
755 CHARACTER(LEN=*), INTENT(IN) :: title
756 INTEGER, DIMENSION(:), POINTER :: stride
757
758 CHARACTER(len=*), PARAMETER :: routinen = 'write_matrix_to_cube'
759
760 INTEGER :: handle
761 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
762 TYPE(dbcsr_type), TARGET :: matrix_p_qs
763 TYPE(particle_list_type), POINTER :: particles
764 TYPE(pw_c1d_gs_type) :: wf_g
765 TYPE(pw_env_type), POINTER :: pw_env
766 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
767 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
768 TYPE(pw_r3d_rs_type) :: wf_r
769 TYPE(qs_ks_env_type), POINTER :: ks_env
770 TYPE(qs_subsys_type), POINTER :: subsys
771
772 CALL timeset(routinen, handle)
773
774 NULLIFY (ks_env, pw_env, auxbas_pw_pool, pw_pools, particles, subsys, matrix_ks)
775
776 CALL get_qs_env(qs_env, &
777 ks_env=ks_env, &
778 subsys=subsys, &
779 pw_env=pw_env, &
780 matrix_ks=matrix_ks)
781
782 CALL qs_subsys_get(subsys, particles=particles)
783
784 ! convert the density matrix (ls style) to QS style
785 CALL dbcsr_copy(matrix_p_qs, matrix_ks(1)%matrix)
786 CALL dbcsr_set(matrix_p_qs, 0.0_dp) !zero matrix creation
787 CALL matrix_ls_to_qs(matrix_p_qs, matrix_p_ls, ls_scf_env%ls_mstruct, covariant=.false.)
788
789 ! Print total electronic density
790 CALL pw_env_get(pw_env=pw_env, &
791 auxbas_pw_pool=auxbas_pw_pool, &
792 pw_pools=pw_pools)
793 CALL auxbas_pw_pool%create_pw(pw=wf_r)
794 CALL pw_zero(wf_r)
795 CALL auxbas_pw_pool%create_pw(pw=wf_g)
796 CALL pw_zero(wf_g)
797 CALL calculate_rho_elec(matrix_p=matrix_p_qs, &
798 rho=wf_r, &
799 rho_gspace=wf_g, &
800 ks_env=ks_env)
801
802 ! write this to a cube
803 CALL cp_pw_to_cube(wf_r, unit_nr=unit_nr, title=title, &
804 particles=particles, stride=stride)
805
806 !free memory
807 CALL auxbas_pw_pool%give_back_pw(wf_r)
808 CALL auxbas_pw_pool%give_back_pw(wf_g)
809 CALL dbcsr_release(matrix_p_qs)
810
811 CALL timestop(handle)
812
813 END SUBROUTINE write_matrix_to_cube
814
815! **************************************************************************************************
816!> \brief Initialize g-space density mixing
817!> \param qs_env ...
818!> \param ls_scf_env ...
819! **************************************************************************************************
820 SUBROUTINE rho_mixing_ls_init(qs_env, ls_scf_env)
821 TYPE(qs_environment_type), POINTER :: qs_env
822 TYPE(ls_scf_env_type) :: ls_scf_env
823
824 CHARACTER(len=*), PARAMETER :: routinen = 'rho_mixing_ls_init'
825
826 INTEGER :: handle
827 TYPE(dft_control_type), POINTER :: dft_control
828 TYPE(qs_rho_type), POINTER :: rho
829 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom
830
831 CALL timeset(routinen, handle)
832
833 CALL get_qs_env(qs_env, dft_control=dft_control, rho=rho)
834
835 CALL mixing_allocate(qs_env, ls_scf_env%density_mixing_method, nspins=ls_scf_env%nspins, &
836 mixing_store=ls_scf_env%mixing_store)
837 IF (ls_scf_env%density_mixing_method >= gspace_mixing_nr) THEN
838 IF (dft_control%qs_control%gapw) THEN
839 CALL get_qs_env(qs_env, rho_atom_set=rho_atom)
840 CALL mixing_init(ls_scf_env%density_mixing_method, rho, ls_scf_env%mixing_store, &
841 ls_scf_env%para_env, rho_atom=rho_atom)
842 ELSEIF (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb) THEN
843 CALL charge_mixing_init(ls_scf_env%mixing_store)
844 ELSEIF (dft_control%qs_control%semi_empirical) THEN
845 cpabort('SE Code not possible')
846 ELSE
847 CALL mixing_init(ls_scf_env%density_mixing_method, rho, ls_scf_env%mixing_store, &
848 ls_scf_env%para_env)
849 END IF
850 END IF
851 CALL timestop(handle)
852 END SUBROUTINE rho_mixing_ls_init
853
854END MODULE dm_ls_scf_qs
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
pw_methods::pw_zero
Definition pw_methods.F:83
qs_core_energies::calculate_ptrace
Definition qs_core_energies.F:61
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:642
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:615
cp_dbcsr_api::dbcsr_distribution_hold
subroutine, public dbcsr_distribution_hold(dist)
...
Definition cp_dbcsr_api.F:595
cp_dbcsr_api::dbcsr_desymmetrize
subroutine, public dbcsr_desymmetrize(matrix_a, matrix_b)
...
Definition cp_dbcsr_api.F:524
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
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:1086
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:807
cp_dbcsr_api::dbcsr_finalize
subroutine, public dbcsr_finalize(matrix)
...
Definition cp_dbcsr_api.F:672
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1194
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1132
cp_dbcsr_api::dbcsr_complete_redistribute
subroutine, public dbcsr_complete_redistribute(matrix, redist)
...
Definition cp_dbcsr_api.F:319
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:571
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, zeff, stride, max_file_size_mb, zero_tails, silent, mpi_io)
...
Definition cp_realspace_grid_cube.F:48
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:460
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:626
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:308
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:367
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:549
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:751
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:821
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:678
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:101
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:214
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:401
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:975
input_constants::ls_cluster_atomic
integer, parameter, public ls_cluster_atomic
Definition input_constants.F:975
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:1715
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:49
qs_density_mixing_types::gspace_mixing_nr
integer, parameter, public gspace_mixing_nr
Definition qs_density_mixing_types.F:49
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, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:530
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:71
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:1196
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:1115
qs_ks_types
Definition qs_ks_types.F:15
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:956
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_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, xcint_weights, 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, sab_cneo, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:587
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:701
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:406
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:113
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:378
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
tblite_interface
interface to tblite
Definition tblite_interface.F:14
tblite_interface::tb_get_energy
subroutine, public tb_get_energy(qs_env, tb, energy)
...
Definition tblite_interface.F:715
tblite_types
types for tblite
Definition tblite_types.F:14
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cp_control_types::dft_control_type
Definition cp_control_types.F:726
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:182
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
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:743
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:220
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:177
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_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
tblite_types::tblite_type
Definition tblite_types.F:46