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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: external_density_guess,&
34 ls_cluster_atomic,&
35 ls_cluster_molecular
36 USE kinds, ONLY: default_string_length,&
37 dp
38 USE message_passing, ONLY: mp_para_env_type
39 USE particle_list_types, ONLY: particle_list_type
40 USE particle_types, ONLY: particle_type
41 USE pw_env_types, ONLY: pw_env_get,&
42 pw_env_type
43 USE pw_methods, ONLY: pw_zero
44 USE pw_pool_types, ONLY: pw_pool_p_type,&
45 pw_pool_type
46 USE pw_types, ONLY: pw_c1d_gs_type,&
47 pw_r3d_rs_type
48 USE qs_atomic_block, ONLY: calculate_atomic_block_dm
49 USE qs_collocate_density, ONLY: calculate_rho_elec
50 USE qs_core_energies, ONLY: calculate_ptrace
51 USE qs_density_mixing_types, ONLY: direct_mixing_nr,&
52 gspace_mixing_nr
53 USE qs_energy_types, ONLY: qs_energy_type
54 USE qs_environment_types, ONLY: get_qs_env,&
55 qs_environment_type
56 USE qs_external_density, ONLY: read_scf_guess_density
57 USE qs_gspace_mixing, ONLY: gspace_mixing
58 USE qs_harris_types, ONLY: harris_type
59 USE qs_harris_utils, ONLY: harris_density_update
60 USE qs_initial_guess, ONLY: calculate_mopac_dm
61 USE qs_kind_types, ONLY: qs_kind_type
62 USE qs_ks_methods, ONLY: qs_ks_update_qs_env
63 USE qs_ks_types, ONLY: qs_ks_did_change,&
64 qs_ks_env_type,&
65 set_ks_env
66 USE qs_mixing_utils, ONLY: charge_mixing_init,&
67 mixing_allocate,&
68 mixing_init
69 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
70 USE qs_rho_atom_types, ONLY: rho_atom_type
71 USE qs_rho_methods, ONLY: qs_rho_update_rho
72 USE qs_rho_types, ONLY: qs_rho_get,&
73 qs_rho_type
74 USE qs_subsys_types, ONLY: qs_subsys_get,&
75 qs_subsys_type
76 USE scf_control_types, ONLY: scf_control_type
77 USE tblite_interface, ONLY: tb_get_energy
78 USE tblite_types, ONLY: tblite_type
79#include "./base/base_uses.f90"
80
81 IMPLICIT NONE
82
83 PRIVATE
84
85 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dm_ls_scf_qs'
86
87 PUBLIC :: matrix_ls_create, matrix_qs_to_ls, matrix_ls_to_qs, ls_scf_init_qs, &
88 ls_nonscf_ks, ls_nonscf_energy, ls_scf_dm_to_ks, ls_scf_qs_atomic_guess, &
89 write_matrix_to_cube, rho_mixing_ls_init, matrix_decluster
90
91CONTAINS
92
93! **************************************************************************************************
94!> \brief create a matrix for use (and as a template) in ls based on a qs template
95!> \param matrix_ls ...
96!> \param matrix_qs ...
97!> \param ls_mstruct ...
98!> \par History
99!> 2011.03 created [Joost VandeVondele]
100!> 2015.09 add support for PAO [Ole Schuett]
101!> \author Joost VandeVondele
102! **************************************************************************************************
103 SUBROUTINE matrix_ls_create(matrix_ls, matrix_qs, ls_mstruct)
104 TYPE(dbcsr_type) :: matrix_ls, matrix_qs
105 TYPE(ls_mstruct_type), INTENT(IN) :: ls_mstruct
106
107 CHARACTER(len=*), PARAMETER :: routinen = 'matrix_ls_create'
108
109 CHARACTER(len=default_string_length) :: name
110 INTEGER :: handle, iatom, imol, jatom, natom, nmol
111 INTEGER, ALLOCATABLE, DIMENSION(:), TARGET :: atom_to_cluster, atom_to_cluster_primus, &
112 clustered_blk_sizes, primus_of_mol
113 INTEGER, DIMENSION(:), POINTER :: clustered_col_dist, clustered_row_dist, &
114 ls_blk_sizes, ls_col_dist, ls_row_dist
115 TYPE(dbcsr_distribution_type) :: ls_dist, ls_dist_clustered
116
117 CALL timeset(routinen, handle)
118
119 ! Defaults -----------------------------------------------------------------------------------
120 CALL dbcsr_get_info(matrix_qs, col_blk_size=ls_blk_sizes, distribution=ls_dist)
121 CALL dbcsr_distribution_hold(ls_dist)
122 CALL dbcsr_distribution_get(ls_dist, row_dist=ls_row_dist, col_dist=ls_col_dist)
123
124 ! PAO ----------------------------------------------------------------------------------------
125 IF (ls_mstruct%do_pao) THEN
126 CALL dbcsr_get_info(ls_mstruct%matrix_A, col_blk_size=ls_blk_sizes)
127 END IF
128
129 ! Clustering ---------------------------------------------------------------------------------
130 SELECT CASE (ls_mstruct%cluster_type)
131 CASE (ls_cluster_atomic)
132 ! do nothing
133 CASE (ls_cluster_molecular)
134 ! create format of the clustered matrix
135 CALL dbcsr_get_info(matrix_qs, nblkrows_total=natom)
136 nmol = maxval(ls_mstruct%atom_to_molecule)
137 ALLOCATE (atom_to_cluster_primus(natom))
138 ALLOCATE (atom_to_cluster(natom))
139 ALLOCATE (primus_of_mol(nmol))
140 DO iatom = 1, natom
141 atom_to_cluster(iatom) = ls_mstruct%atom_to_molecule(iatom)
142 ! the first atom of the molecule is the primus
143 ! if the number of atoms per molecule is independent of system size, this is not a quadratic loop
144 ! it assumes that all atoms of the molecule are consecutive.
145 DO jatom = iatom, 1, -1
146 IF (ls_mstruct%atom_to_molecule(jatom) == atom_to_cluster(iatom)) THEN
147 atom_to_cluster_primus(iatom) = jatom
148 ELSE
149 EXIT
150 END IF
151 END DO
152 primus_of_mol(atom_to_cluster(iatom)) = atom_to_cluster_primus(iatom)
153 END DO
154
155 ! row
156 ALLOCATE (clustered_row_dist(nmol))
157 DO imol = 1, nmol
158 clustered_row_dist(imol) = ls_row_dist(primus_of_mol(imol))
159 END DO
160
161 ! col
162 ALLOCATE (clustered_col_dist(nmol))
163 DO imol = 1, nmol
164 clustered_col_dist(imol) = ls_col_dist(primus_of_mol(imol))
165 END DO
166
167 ALLOCATE (clustered_blk_sizes(nmol))
168 clustered_blk_sizes = 0
169 DO iatom = 1, natom
170 clustered_blk_sizes(atom_to_cluster(iatom)) = clustered_blk_sizes(atom_to_cluster(iatom)) + &
171 ls_blk_sizes(iatom)
172 END DO
173 ls_blk_sizes => clustered_blk_sizes ! redirect pointer
174
175 ! create new distribution
176 CALL dbcsr_distribution_new(ls_dist_clustered, &
177 template=ls_dist, &
178 row_dist=clustered_row_dist, &
179 col_dist=clustered_col_dist, &
180 reuse_arrays=.true.)
181 CALL dbcsr_distribution_release(ls_dist)
182 ls_dist = ls_dist_clustered
183
184 CASE DEFAULT
185 cpabort("Unknown LS cluster type")
186 END SELECT
187
188 ! Create actual matrix -----------------------------------------------------------------------
189 CALL dbcsr_get_info(matrix_qs, name=name)
190 CALL dbcsr_create(matrix_ls, &
191 name=name, &
192 dist=ls_dist, &
193 matrix_type="S", &
194 row_blk_size=ls_blk_sizes, &
195 col_blk_size=ls_blk_sizes)
196 CALL dbcsr_distribution_release(ls_dist)
197 CALL dbcsr_finalize(matrix_ls)
198
199 CALL timestop(handle)
200
201 END SUBROUTINE matrix_ls_create
202
203! **************************************************************************************************
204!> \brief first link to QS, copy a QS matrix to LS matrix
205!> used to isolate QS style matrices from LS style
206!> will be useful for future features (e.g. precision, symmetry, blocking, ...)
207!> \param matrix_ls ...
208!> \param matrix_qs ...
209!> \param ls_mstruct ...
210!> \param covariant ...
211!> \par History
212!> 2010.10 created [Joost VandeVondele]
213!> 2015.09 add support for PAO [Ole Schuett]
214!> \author Joost VandeVondele
215! **************************************************************************************************
216 SUBROUTINE matrix_qs_to_ls(matrix_ls, matrix_qs, ls_mstruct, covariant)
217 TYPE(dbcsr_type) :: matrix_ls, matrix_qs
218 TYPE(ls_mstruct_type), INTENT(IN), TARGET :: ls_mstruct
219 LOGICAL, INTENT(IN) :: covariant
220
221 CHARACTER(len=*), PARAMETER :: routinen = 'matrix_qs_to_ls'
222
223 INTEGER :: handle
224 INTEGER, DIMENSION(:), POINTER :: pao_blk_sizes
225 TYPE(dbcsr_type) :: matrix_pao, matrix_tmp
226 TYPE(dbcsr_type), POINTER :: matrix_trafo
227
228 CALL timeset(routinen, handle)
229
230 IF (.NOT. ls_mstruct%do_pao) THEN
231 CALL matrix_cluster(matrix_ls, matrix_qs, ls_mstruct)
232
233 ELSE ! using pao
234 CALL dbcsr_get_info(ls_mstruct%matrix_A, col_blk_size=pao_blk_sizes)
235 CALL dbcsr_create(matrix_pao, &
236 matrix_type="N", &
237 template=matrix_qs, &
238 row_blk_size=pao_blk_sizes, &
239 col_blk_size=pao_blk_sizes)
240
241 matrix_trafo => ls_mstruct%matrix_A ! contra-variant
242 IF (covariant) matrix_trafo => ls_mstruct%matrix_B ! co-variant
243 CALL dbcsr_create(matrix_tmp, template=matrix_trafo)
244
245 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_qs, matrix_trafo, 0.0_dp, matrix_tmp)
246 CALL dbcsr_multiply("T", "N", 1.0_dp, matrix_trafo, matrix_tmp, 0.0_dp, matrix_pao)
247 CALL dbcsr_release(matrix_tmp)
248
249 CALL matrix_cluster(matrix_ls, matrix_pao, ls_mstruct)
250 CALL dbcsr_release(matrix_pao)
251 END IF
252
253 CALL timestop(handle)
254
255 END SUBROUTINE matrix_qs_to_ls
256
257! **************************************************************************************************
258!> \brief Performs molecular blocking and reduction to single precision if enabled
259!> \param matrix_out ...
260!> \param matrix_in ...
261!> \param ls_mstruct ...
262!> \author Ole Schuett
263! **************************************************************************************************
264 SUBROUTINE matrix_cluster(matrix_out, matrix_in, ls_mstruct)
265 TYPE(dbcsr_type) :: matrix_out, matrix_in
266 TYPE(ls_mstruct_type), INTENT(IN) :: ls_mstruct
267
268 CHARACTER(len=*), PARAMETER :: routinen = 'matrix_cluster'
269
270 INTEGER :: handle
271 TYPE(dbcsr_type) :: matrix_in_nosym
272
273 CALL timeset(routinen, handle)
274
275 SELECT CASE (ls_mstruct%cluster_type)
276 CASE (ls_cluster_atomic)
277 CALL dbcsr_copy(matrix_out, matrix_in)
278
279 CASE (ls_cluster_molecular)
280 ! desymmetrize the qs matrix
281 CALL dbcsr_create(matrix_in_nosym, template=matrix_in, matrix_type="N")
282 CALL dbcsr_desymmetrize(matrix_in, matrix_in_nosym)
283
284 ! perform the magic complete redistribute copy
285 CALL dbcsr_complete_redistribute(matrix_in_nosym, matrix_out)
286 CALL dbcsr_release(matrix_in_nosym)
287
288 CASE DEFAULT
289 cpabort("Unknown LS cluster type")
290 END SELECT
291
292 CALL timestop(handle)
293
294 END SUBROUTINE matrix_cluster
295
296! **************************************************************************************************
297!> \brief second link to QS, copy a LS matrix to QS matrix
298!> used to isolate QS style matrices from LS style
299!> will be useful for future features (e.g. precision, symmetry, blocking, ...)
300!> \param matrix_qs ...
301!> \param matrix_ls ...
302!> \param ls_mstruct ...
303!> \param covariant ...
304!> \param keep_sparsity will be passed on to dbcsr_copy, by default set to .TRUE.
305!> \par History
306!> 2010.10 created [Joost VandeVondele]
307!> 2015.09 add support for PAO [Ole Schuett]
308!> \author Joost VandeVondele
309! **************************************************************************************************
310 SUBROUTINE matrix_ls_to_qs(matrix_qs, matrix_ls, ls_mstruct, covariant, keep_sparsity)
311 TYPE(dbcsr_type) :: matrix_qs, matrix_ls
312 TYPE(ls_mstruct_type), INTENT(IN), TARGET :: ls_mstruct
313 LOGICAL :: covariant
314 LOGICAL, OPTIONAL :: keep_sparsity
315
316 CHARACTER(len=*), PARAMETER :: routinen = 'matrix_ls_to_qs'
317
318 INTEGER :: handle
319 INTEGER, DIMENSION(:), POINTER :: pao_blk_sizes
320 LOGICAL :: my_keep_sparsity
321 TYPE(dbcsr_type) :: matrix_declustered, matrix_tmp1, &
322 matrix_tmp2
323 TYPE(dbcsr_type), POINTER :: matrix_trafo
324
325 CALL timeset(routinen, handle)
326
327 my_keep_sparsity = .true.
328 IF (PRESENT(keep_sparsity)) THEN
329 my_keep_sparsity = keep_sparsity
330 END IF
331
332 IF (.NOT. ls_mstruct%do_pao) THEN
333 CALL dbcsr_create(matrix_declustered, template=matrix_qs)
334 CALL matrix_decluster(matrix_declustered, matrix_ls, ls_mstruct)
335 CALL dbcsr_copy(matrix_qs, matrix_declustered, keep_sparsity=my_keep_sparsity)
336 CALL dbcsr_release(matrix_declustered)
337
338 ELSE ! using pao
339 CALL dbcsr_get_info(ls_mstruct%matrix_A, col_blk_size=pao_blk_sizes)
340 CALL dbcsr_create(matrix_declustered, &
341 template=matrix_qs, &
342 row_blk_size=pao_blk_sizes, &
343 col_blk_size=pao_blk_sizes)
344
345 CALL matrix_decluster(matrix_declustered, matrix_ls, ls_mstruct)
346
347 matrix_trafo => ls_mstruct%matrix_B ! contra-variant
348 IF (covariant) matrix_trafo => ls_mstruct%matrix_A ! co-variant
349 CALL dbcsr_create(matrix_tmp1, template=matrix_trafo)
350 CALL dbcsr_create(matrix_tmp2, template=matrix_qs)
351 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_trafo, matrix_declustered, 0.0_dp, matrix_tmp1)
352 CALL dbcsr_multiply("N", "T", 1.0_dp, matrix_tmp1, matrix_trafo, 0.0_dp, matrix_tmp2)
353 CALL dbcsr_copy(matrix_qs, matrix_tmp2, keep_sparsity=my_keep_sparsity)
354 CALL dbcsr_release(matrix_declustered)
355 CALL dbcsr_release(matrix_tmp1)
356 CALL dbcsr_release(matrix_tmp2)
357 END IF
358
359 CALL timestop(handle)
360
361 END SUBROUTINE matrix_ls_to_qs
362
363! **************************************************************************************************
364!> \brief Reverses molecular blocking and reduction to single precision if enabled
365!> \param matrix_out ...
366!> \param matrix_in ...
367!> \param ls_mstruct ...
368!> \author Ole Schuett
369! **************************************************************************************************
370 SUBROUTINE matrix_decluster(matrix_out, matrix_in, ls_mstruct)
371 TYPE(dbcsr_type) :: matrix_out, matrix_in
372 TYPE(ls_mstruct_type), INTENT(IN) :: ls_mstruct
373
374 CHARACTER(len=*), PARAMETER :: routinen = 'matrix_decluster'
375
376 INTEGER :: handle
377
378 CALL timeset(routinen, handle)
379
380 SELECT CASE (ls_mstruct%cluster_type)
381 CASE (ls_cluster_atomic)
382 CALL dbcsr_copy(matrix_out, matrix_in)
383
384 CASE (ls_cluster_molecular)
385 ! perform the magic complete redistribute copy
386 CALL dbcsr_complete_redistribute(matrix_in, matrix_out)
387
388 CASE DEFAULT
389 cpabort("Unknown LS cluster type")
390 END SELECT
391
392 CALL timestop(handle)
393
394 END SUBROUTINE matrix_decluster
395
396! **************************************************************************************************
397!> \brief further required initialization of QS.
398!> Might be factored-out since this seems common code with the other SCF.
399!> \param qs_env ...
400!> \par History
401!> 2010.10 created [Joost VandeVondele]
402!> \author Joost VandeVondele
403! **************************************************************************************************
404 SUBROUTINE ls_scf_init_qs(qs_env)
405 TYPE(qs_environment_type), POINTER :: qs_env
406
407 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_init_qs'
408
409 INTEGER :: handle, ispin, nspin, unit_nr
410 TYPE(cp_logger_type), POINTER :: logger
411 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
412 TYPE(dft_control_type), POINTER :: dft_control
413 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
414 POINTER :: sab_orb
415 TYPE(qs_ks_env_type), POINTER :: ks_env
416
417 NULLIFY (sab_orb)
418 CALL timeset(routinen, handle)
419
420 ! get a useful output_unit
421 logger => cp_get_default_logger()
422 IF (logger%para_env%is_source()) THEN
423 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
424 ELSE
425 unit_nr = -1
426 END IF
427
428 ! get basic quantities from the qs_env
429 CALL get_qs_env(qs_env, dft_control=dft_control, &
430 matrix_s=matrix_s, &
431 matrix_ks=matrix_ks, &
432 ks_env=ks_env, &
433 sab_orb=sab_orb)
434
435 nspin = dft_control%nspins
436
437 ! we might have to create matrix_ks
438 IF (.NOT. ASSOCIATED(matrix_ks)) THEN
439 CALL dbcsr_allocate_matrix_set(matrix_ks, nspin)
440 DO ispin = 1, nspin
441 ALLOCATE (matrix_ks(ispin)%matrix)
442 CALL dbcsr_create(matrix_ks(ispin)%matrix, template=matrix_s(1)%matrix)
443 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks(ispin)%matrix, sab_orb)
444 CALL dbcsr_set(matrix_ks(ispin)%matrix, 0.0_dp)
445 END DO
446 CALL set_ks_env(ks_env, matrix_ks=matrix_ks)
447 END IF
448
449 CALL timestop(handle)
450
451 END SUBROUTINE ls_scf_init_qs
452
453! **************************************************************************************************
454!> \brief get an atomic initial guess
455!> \param qs_env ...
456!> \param ls_scf_env ...
457!> \param energy ...
458!> \param nonscf ...
459!> \par History
460!> 2012.11 created [Joost VandeVondele]
461!> \author Joost VandeVondele
462! **************************************************************************************************
463 SUBROUTINE ls_scf_qs_atomic_guess(qs_env, ls_scf_env, energy, nonscf)
464 TYPE(qs_environment_type), POINTER :: qs_env
465 TYPE(ls_scf_env_type) :: ls_scf_env
466 REAL(kind=dp) :: energy
467 LOGICAL, INTENT(IN), OPTIONAL :: nonscf
468
469 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_qs_atomic_guess'
470
471 INTEGER :: handle, nspin, unit_nr
472 INTEGER, DIMENSION(2) :: nelectron_spin
473 LOGICAL :: do_scf, has_unit_metric
474 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
475 TYPE(cp_logger_type), POINTER :: logger
476 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, rho_ao
477 TYPE(dft_control_type), POINTER :: dft_control
478 TYPE(mp_para_env_type), POINTER :: para_env
479 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
480 TYPE(qs_energy_type), POINTER :: qs_energy
481 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
482 TYPE(qs_ks_env_type), POINTER :: ks_env
483 TYPE(qs_rho_type), POINTER :: rho
484 TYPE(scf_control_type), POINTER :: scf_control
485
486 CALL timeset(routinen, handle)
487 NULLIFY (rho, rho_ao, scf_control)
488
489 ! get a useful output_unit
490 logger => cp_get_default_logger()
491 IF (logger%para_env%is_source()) THEN
492 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
493 ELSE
494 unit_nr = -1
495 END IF
496
497 ! get basic quantities from the qs_env
498 CALL get_qs_env(qs_env, dft_control=dft_control, &
499 matrix_s=matrix_s, &
500 matrix_ks=matrix_ks, &
501 ks_env=ks_env, &
502 energy=qs_energy, &
503 atomic_kind_set=atomic_kind_set, &
504 qs_kind_set=qs_kind_set, &
505 particle_set=particle_set, &
506 has_unit_metric=has_unit_metric, &
507 para_env=para_env, &
508 nelectron_spin=nelectron_spin, &
509 rho=rho, &
510 scf_control=scf_control)
511
512 CALL qs_rho_get(rho, rho_ao=rho_ao)
513
514 nspin = dft_control%nspins
515 IF (qs_env%harris_method .AND. scf_control%density_guess == external_density_guess) THEN
516 cpabort("EXTERNAL_DENSITY SCF guess is incompatible with HARRIS_METHOD")
517 END IF
518
519 ! create an initial atomic guess
520 IF (dft_control%qs_control%dftb .OR. dft_control%qs_control%semi_empirical .OR. &
521 dft_control%qs_control%xtb) THEN
522 CALL calculate_mopac_dm(rho_ao, matrix_s(1)%matrix, has_unit_metric, &
523 dft_control, particle_set, atomic_kind_set, qs_kind_set, &
524 nspin, nelectron_spin, para_env)
525 ELSE
526 CALL calculate_atomic_block_dm(rho_ao, matrix_s(1)%matrix, atomic_kind_set, qs_kind_set, &
527 nspin, nelectron_spin, unit_nr, para_env)
528 END IF
529
530 do_scf = .true.
531 IF (PRESENT(nonscf)) do_scf = .NOT. nonscf
532 IF (do_scf) THEN
533 IF (scf_control%density_guess == external_density_guess) THEN
534 CALL read_scf_guess_density(qs_env, scf_control%external_density_file_name)
535 ELSE
536 CALL qs_rho_update_rho(rho, qs_env=qs_env)
537 END IF
538 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
539 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false., just_energy=.false.)
540 CALL ls_scf_tblite_energy(qs_env, qs_energy)
541 energy = qs_energy%total
542 ELSE
543 CALL ls_nonscf_ks(qs_env, ls_scf_env, energy)
544 END IF
545
546 CALL timestop(handle)
547
548 END SUBROUTINE ls_scf_qs_atomic_guess
549
550! **************************************************************************************************
551!> \brief use the density matrix in ls_scf_env to compute the new energy and KS matrix
552!> \param qs_env ...
553!> \param ls_scf_env ...
554!> \param energy_new ...
555!> \param iscf ...
556!> \par History
557!> 2011.04 created [Joost VandeVondele]
558!> 2015.02 added gspace density mixing [Patrick Seewald]
559!> \author Joost VandeVondele
560! **************************************************************************************************
561 SUBROUTINE ls_scf_dm_to_ks(qs_env, ls_scf_env, energy_new, iscf)
562 TYPE(qs_environment_type), POINTER :: qs_env
563 TYPE(ls_scf_env_type) :: ls_scf_env
564 REAL(kind=dp) :: energy_new
565 INTEGER, INTENT(IN) :: iscf
566
567 CHARACTER(len=*), PARAMETER :: routinen = 'ls_scf_dm_to_ks'
568
569 INTEGER :: handle, ispin, nspin, unit_nr
570 TYPE(cp_logger_type), POINTER :: logger
571 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
572 TYPE(mp_para_env_type), POINTER :: para_env
573 TYPE(qs_energy_type), POINTER :: energy
574 TYPE(qs_rho_type), POINTER :: rho
575
576 NULLIFY (energy, rho, rho_ao)
577 CALL timeset(routinen, handle)
578
579 logger => cp_get_default_logger()
580 IF (logger%para_env%is_source()) THEN
581 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
582 ELSE
583 unit_nr = -1
584 END IF
585
586 nspin = ls_scf_env%nspins
587 CALL get_qs_env(qs_env, para_env=para_env, energy=energy, rho=rho)
588 CALL qs_rho_get(rho, rho_ao=rho_ao)
589
590 ! set the new density matrix
591 DO ispin = 1, nspin
592 CALL matrix_ls_to_qs(rho_ao(ispin)%matrix, ls_scf_env%matrix_p(ispin), &
593 ls_scf_env%ls_mstruct, covariant=.false.)
594 END DO
595
596 ! compute the corresponding KS matrix and new energy, mix density if requested
597 CALL qs_rho_update_rho(rho, qs_env=qs_env)
598 IF (ls_scf_env%do_rho_mixing) THEN
599 IF (ls_scf_env%density_mixing_method == direct_mixing_nr) THEN
600 cpabort("Direct P mixing not implemented in linear scaling SCF. ")
601 END IF
602 IF (ls_scf_env%density_mixing_method >= gspace_mixing_nr) THEN
603 IF (iscf > max(ls_scf_env%mixing_store%nskip_mixing, 1)) THEN
604 CALL gspace_mixing(qs_env, ls_scf_env%density_mixing_method, &
605 ls_scf_env%mixing_store, rho, para_env, &
606 iscf - 1)
607 IF (unit_nr > 0) THEN
608 WRITE (unit_nr, '(A57)') &
609 "*********************************************************"
610 WRITE (unit_nr, '(A13,F5.3,A20,A6,A7,I3)') &
611 " Using ALPHA=", ls_scf_env%mixing_store%alpha, &
612 " to mix rho: method=", ls_scf_env%mixing_store%iter_method, ", iscf=", iscf
613 WRITE (unit_nr, '(A8,F5.3,A6,F5.3,A8)') &
614 " rho_nw=", ls_scf_env%mixing_store%alpha, "*rho + ", &
615 1.0_dp - ls_scf_env%mixing_store%alpha, "*rho_old"
616 WRITE (unit_nr, '(A57)') &
617 "*********************************************************"
618 END IF
619 END IF
620 END IF
621 END IF
622
623 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
624 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false., &
625 just_energy=.false., print_active=.true.)
626 CALL ls_scf_tblite_energy(qs_env, energy)
627 energy_new = energy%total
628
629 CALL timestop(handle)
630
631 END SUBROUTINE ls_scf_dm_to_ks
632
633! **************************************************************************************************
634!> \brief use the external density in ls_scf_env to compute the new KS matrix
635!> \param qs_env ...
636!> \param ls_scf_env ...
637!> \param energy_new ...
638! **************************************************************************************************
639 SUBROUTINE ls_nonscf_ks(qs_env, ls_scf_env, energy_new)
640 TYPE(qs_environment_type), POINTER :: qs_env
641 TYPE(ls_scf_env_type) :: ls_scf_env
642 REAL(kind=dp) :: energy_new
643
644 CHARACTER(len=*), PARAMETER :: routinen = 'ls_nonscf_ks'
645
646 INTEGER :: handle, ispin, nspin
647 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
648 TYPE(harris_type), POINTER :: harris_env
649 TYPE(mp_para_env_type), POINTER :: para_env
650 TYPE(qs_energy_type), POINTER :: energy
651 TYPE(qs_rho_type), POINTER :: rho
652
653 NULLIFY (energy, rho, rho_ao)
654 CALL timeset(routinen, handle)
655
656 nspin = ls_scf_env%nspins
657 CALL get_qs_env(qs_env, para_env=para_env, energy=energy, rho=rho)
658 CALL qs_rho_get(rho, rho_ao=rho_ao)
659
660 ! set the new density matrix
661 DO ispin = 1, nspin
662 CALL matrix_ls_to_qs(rho_ao(ispin)%matrix, ls_scf_env%matrix_p(ispin), &
663 ls_scf_env%ls_mstruct, covariant=.false.)
664 END DO
665
666 IF (qs_env%harris_method) THEN
667 CALL get_qs_env(qs_env, harris_env=harris_env)
668 CALL harris_density_update(qs_env, harris_env)
669 END IF
670 ! compute the corresponding KS matrix and new energy
671 CALL qs_rho_update_rho(rho, qs_env=qs_env)
672 IF (ls_scf_env%do_rho_mixing) THEN
673 cpabort("P mixing not implemented in linear scaling NONSCF. ")
674 END IF
675
676 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
677 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false., &
678 just_energy=.false., print_active=.true.)
679 CALL ls_scf_tblite_energy(qs_env, energy)
680 energy_new = energy%total
681
682 CALL timestop(handle)
683
684 END SUBROUTINE ls_nonscf_ks
685
686! **************************************************************************************************
687!> \brief use the new density matrix in ls_scf_env to compute the new energy
688!> \param qs_env ...
689!> \param ls_scf_env ...
690! **************************************************************************************************
691 SUBROUTINE ls_nonscf_energy(qs_env, ls_scf_env)
692 TYPE(qs_environment_type), POINTER :: qs_env
693 TYPE(ls_scf_env_type) :: ls_scf_env
694
695 CHARACTER(len=*), PARAMETER :: routinen = 'ls_nonscf_energy'
696
697 INTEGER :: handle, ispin, nspin
698 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_h, matrix_ks, rho_ao
699 TYPE(mp_para_env_type), POINTER :: para_env
700 TYPE(qs_energy_type), POINTER :: energy
701 TYPE(qs_rho_type), POINTER :: rho
702
703 NULLIFY (energy, rho, rho_ao)
704 CALL timeset(routinen, handle)
705 IF (qs_env%qmmm) THEN
706 cpabort("NYA")
707 END IF
708
709 nspin = ls_scf_env%nspins
710 CALL get_qs_env(qs_env, para_env=para_env, energy=energy, rho=rho)
711 CALL qs_rho_get(rho, rho_ao=rho_ao)
712
713 ! set the new density matrix
714 DO ispin = 1, nspin
715 CALL matrix_ls_to_qs(rho_ao(ispin)%matrix, ls_scf_env%matrix_p(ispin), &
716 ls_scf_env%ls_mstruct, covariant=.false.)
717 END DO
718
719 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
720
721 ! band energy : Tr(PH)
722 CALL get_qs_env(qs_env, matrix_ks=matrix_ks)
723 CALL calculate_ptrace(matrix_ks, rho_ao, energy%band, nspin, .true.)
724 ! core energy : Tr(Ph)
725 energy%total = energy%total - energy%core
726 CALL get_qs_env(qs_env, matrix_h=matrix_h)
727 CALL calculate_ptrace(matrix_h, rho_ao, energy%core, nspin)
728
729 CALL timestop(handle)
730
731 END SUBROUTINE ls_nonscf_energy
732
733! **************************************************************************************************
734!> \brief update CP2K/tblite total energy after an LS_SCF KS rebuild.
735!> \param qs_env ...
736!> \param energy ...
737! **************************************************************************************************
738 SUBROUTINE ls_scf_tblite_energy(qs_env, energy)
739 TYPE(qs_environment_type), POINTER :: qs_env
740 TYPE(qs_energy_type), POINTER :: energy
741
742 TYPE(dft_control_type), POINTER :: dft_control
743 TYPE(tblite_type), POINTER :: tb
744
745 NULLIFY (dft_control, tb)
746 CALL get_qs_env(qs_env, dft_control=dft_control, tb_tblite=tb)
747
748 IF (dft_control%qs_control%xtb .AND. dft_control%qs_control%xtb_control%do_tblite) THEN
749 cpassert(ASSOCIATED(tb))
750 CALL tb_get_energy(qs_env, tb, energy)
751 END IF
752
753 END SUBROUTINE ls_scf_tblite_energy
754
755! **************************************************************************************************
756!> \brief ...
757!> \param qs_env ...
758!> \param ls_scf_env ...
759!> \param matrix_p_ls ...
760!> \param unit_nr ...
761!> \param title ...
762!> \param stride ...
763! **************************************************************************************************
764 SUBROUTINE write_matrix_to_cube(qs_env, ls_scf_env, matrix_p_ls, unit_nr, title, stride)
765 TYPE(qs_environment_type), POINTER :: qs_env
766 TYPE(ls_scf_env_type) :: ls_scf_env
767 TYPE(dbcsr_type), INTENT(IN) :: matrix_p_ls
768 INTEGER, INTENT(IN) :: unit_nr
769 CHARACTER(LEN=*), INTENT(IN) :: title
770 INTEGER, DIMENSION(:), POINTER :: stride
771
772 CHARACTER(len=*), PARAMETER :: routinen = 'write_matrix_to_cube'
773
774 INTEGER :: handle
775 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
776 TYPE(dbcsr_type), TARGET :: matrix_p_qs
777 TYPE(particle_list_type), POINTER :: particles
778 TYPE(pw_c1d_gs_type) :: wf_g
779 TYPE(pw_env_type), POINTER :: pw_env
780 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
781 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
782 TYPE(pw_r3d_rs_type) :: wf_r
783 TYPE(qs_ks_env_type), POINTER :: ks_env
784 TYPE(qs_subsys_type), POINTER :: subsys
785
786 CALL timeset(routinen, handle)
787
788 NULLIFY (ks_env, pw_env, auxbas_pw_pool, pw_pools, particles, subsys, matrix_ks)
789
790 CALL get_qs_env(qs_env, &
791 ks_env=ks_env, &
792 subsys=subsys, &
793 pw_env=pw_env, &
794 matrix_ks=matrix_ks)
795
796 CALL qs_subsys_get(subsys, particles=particles)
797
798 ! convert the density matrix (ls style) to QS style
799 CALL dbcsr_copy(matrix_p_qs, matrix_ks(1)%matrix)
800 CALL dbcsr_set(matrix_p_qs, 0.0_dp) !zero matrix creation
801 CALL matrix_ls_to_qs(matrix_p_qs, matrix_p_ls, ls_scf_env%ls_mstruct, covariant=.false.)
802
803 ! Print total electronic density
804 CALL pw_env_get(pw_env=pw_env, &
805 auxbas_pw_pool=auxbas_pw_pool, &
806 pw_pools=pw_pools)
807 CALL auxbas_pw_pool%create_pw(pw=wf_r)
808 CALL pw_zero(wf_r)
809 CALL auxbas_pw_pool%create_pw(pw=wf_g)
810 CALL pw_zero(wf_g)
811 CALL calculate_rho_elec(matrix_p=matrix_p_qs, &
812 rho=wf_r, &
813 rho_gspace=wf_g, &
814 ks_env=ks_env)
815
816 ! write this to a cube
817 CALL cp_pw_to_cube(wf_r, unit_nr=unit_nr, title=title, &
818 particles=particles, stride=stride)
819
820 !free memory
821 CALL auxbas_pw_pool%give_back_pw(wf_r)
822 CALL auxbas_pw_pool%give_back_pw(wf_g)
823 CALL dbcsr_release(matrix_p_qs)
824
825 CALL timestop(handle)
826
827 END SUBROUTINE write_matrix_to_cube
828
829! **************************************************************************************************
830!> \brief Initialize g-space density mixing
831!> \param qs_env ...
832!> \param ls_scf_env ...
833! **************************************************************************************************
834 SUBROUTINE rho_mixing_ls_init(qs_env, ls_scf_env)
835 TYPE(qs_environment_type), POINTER :: qs_env
836 TYPE(ls_scf_env_type) :: ls_scf_env
837
838 CHARACTER(len=*), PARAMETER :: routinen = 'rho_mixing_ls_init'
839
840 INTEGER :: handle
841 TYPE(dft_control_type), POINTER :: dft_control
842 TYPE(qs_rho_type), POINTER :: rho
843 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom
844
845 CALL timeset(routinen, handle)
846
847 CALL get_qs_env(qs_env, dft_control=dft_control, rho=rho)
848
849 CALL mixing_allocate(qs_env, ls_scf_env%density_mixing_method, nspins=ls_scf_env%nspins, &
850 mixing_store=ls_scf_env%mixing_store)
851 IF (ls_scf_env%density_mixing_method >= gspace_mixing_nr) THEN
852 IF (dft_control%qs_control%gapw) THEN
853 CALL get_qs_env(qs_env, rho_atom_set=rho_atom)
854 CALL mixing_init(ls_scf_env%density_mixing_method, rho, ls_scf_env%mixing_store, &
855 ls_scf_env%para_env, rho_atom=rho_atom)
856 ELSE IF (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb) THEN
857 CALL charge_mixing_init(ls_scf_env%mixing_store)
858 ELSE IF (dft_control%qs_control%semi_empirical) THEN
859 cpabort('SE Code not possible')
860 ELSE
861 CALL mixing_init(ls_scf_env%density_mixing_method, rho, ls_scf_env%mixing_store, &
862 ls_scf_env%para_env)
863 END IF
864 END IF
865 CALL timestop(handle)
866 END SUBROUTINE rho_mixing_ls_init
867
868END 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:643
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:616
cp_dbcsr_api::dbcsr_distribution_hold
subroutine, public dbcsr_distribution_hold(dist)
...
Definition cp_dbcsr_api.F:596
cp_dbcsr_api::dbcsr_desymmetrize
subroutine, public dbcsr_desymmetrize(matrix_a, matrix_b)
...
Definition cp_dbcsr_api.F:525
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:371
cp_dbcsr_api::dbcsr_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:1096
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:808
cp_dbcsr_api::dbcsr_finalize
subroutine, public dbcsr_finalize(matrix)
...
Definition cp_dbcsr_api.F:673
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1142
cp_dbcsr_api::dbcsr_complete_redistribute
subroutine, public dbcsr_complete_redistribute(matrix, redist)
...
Definition cp_dbcsr_api.F:320
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:572
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:576
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:464
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:640
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:311
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:371
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:562
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:765
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:835
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:692
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:104
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:217
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:405
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:18
input_constants::external_density_guess
integer, parameter, public external_density_guess
Definition input_constants.F:212
input_constants::ls_cluster_molecular
integer, parameter, public ls_cluster_molecular
Definition input_constants.F:1017
input_constants::ls_cluster_atomic
integer, parameter, public ls_cluster_atomic
Definition input_constants.F:1017
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:27
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:1720
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:50
qs_density_mixing_types::gspace_mixing_nr
integer, parameter, public gspace_mixing_nr
Definition qs_density_mixing_types.F:50
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, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:539
qs_external_density
Routines to handle an external density The external density can be generic and is provided by user in...
Definition qs_external_density.F:12
qs_external_density::read_scf_guess_density
subroutine, public read_scf_guess_density(qs_env, filename)
Read a cube density for one-time use as the first SCF input density.
Definition qs_external_density.F:58
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:72
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:252
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:1205
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:1631
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, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, 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:591
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:977
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:717
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:409
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:116
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:381
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:137
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
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:721
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:758
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:767
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:222
qs_harris_types::harris_type
Contains information on the Harris method.
Definition qs_harris_types.F:66
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:190
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_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
scf_control_types::scf_control_type
Definition scf_control_types.F:132
tblite_types::tblite_type
Definition tblite_types.F:46