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qs_scf_diagonalization.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 Different diagonalization schemes that can be used
10!> for the iterative solution of the eigenvalue problem
11!> \par History
12!> started from routines previously located in the qs_scf module
13!> 05.2009
14! **************************************************************************************************
15MODULE qs_scf_diagonalization
16 USE cp_array_utils, ONLY: cp_1d_r_p_type
17 USE cp_cfm_basic_linalg, ONLY: cp_cfm_column_scale,&
18 cp_cfm_scale_and_add,&
19 cp_cfm_scale_and_add_fm
20 USE cp_cfm_diag, ONLY: cp_cfm_geeig,&
21 cp_cfm_geeig_canon,&
22 cp_cfm_heevd
23 USE cp_cfm_types, ONLY: cp_cfm_create,&
24 cp_cfm_release,&
25 cp_cfm_set_all,&
26 cp_cfm_to_cfm,&
27 cp_cfm_to_fm,&
28 cp_cfm_type
29 USE cp_control_types, ONLY: dft_control_type,&
30 hairy_probes_type
31 USE cp_dbcsr_api, ONLY: &
32 dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_p_type, &
33 dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, &
34 dbcsr_type_symmetric
35 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
36 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
37 copy_fm_to_dbcsr,&
38 cp_dbcsr_sm_fm_multiply,&
39 dbcsr_allocate_matrix_set
40 USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
41 cp_fm_symm,&
42 cp_fm_uplo_to_full
43 USE cp_fm_cholesky, ONLY: cp_fm_cholesky_reduce,&
44 cp_fm_cholesky_restore
45 USE cp_fm_diag, ONLY: fm_diag_type_cusolver,&
46 choose_eigv_solver,&
47 cp_fm_geeig,&
48 cp_fm_geeig_canon,&
49 cusolver_n_min,&
50 diag_type,&
51 direct_generalized_diagonalization
52 USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
53 fm_pool_create_fm,&
54 fm_pool_give_back_fm
55 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
56 cp_fm_struct_release,&
57 cp_fm_struct_type
58 USE cp_fm_types, ONLY: &
59 copy_info_type, cp_fm_add_to_element, cp_fm_cleanup_copy_general, cp_fm_create, &
60 cp_fm_finish_copy_general, cp_fm_get_info, cp_fm_release, cp_fm_start_copy_general, &
61 cp_fm_to_fm, cp_fm_type
62 USE cp_log_handling, ONLY: cp_get_default_logger,&
63 cp_logger_type
64 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
65 cp_print_key_unit_nr
66 USE input_constants, ONLY: &
67 cholesky_dbcsr, cholesky_inverse, cholesky_off, cholesky_reduce, cholesky_restore, &
68 core_guess, general_roks, high_spin_roks, restart_guess
69 USE input_section_types, ONLY: section_vals_get_subs_vals,&
70 section_vals_type
71 USE kinds, ONLY: dp
72 USE kpoint_methods, ONLY: kpoint_density_matrices,&
73 kpoint_density_transform,&
74 kpoint_set_mo_occupation,&
75 rskp_transform
76 USE kpoint_types, ONLY: get_kpoint_info,&
77 kpoint_env_type,&
78 kpoint_type
79 USE machine, ONLY: m_flush,&
80 m_walltime
81 USE mathconstants, ONLY: gaussi,&
82 z_one,&
83 z_zero
84 USE message_passing, ONLY: mp_para_env_type
85 USE parallel_gemm_api, ONLY: parallel_gemm
86 USE preconditioner, ONLY: prepare_preconditioner,&
87 restart_preconditioner
88 USE qs_density_matrices, ONLY: calculate_density_matrix
89 USE qs_density_mixing_types, ONLY: direct_mixing_nr,&
90 gspace_mixing_nr
91 USE qs_diis, ONLY: qs_diis_b_calc_err_kp,&
92 qs_diis_b_info_kp,&
93 qs_diis_b_step,&
94 qs_diis_b_step_kp
95 USE qs_energy_types, ONLY: qs_energy_type
96 USE qs_environment_types, ONLY: get_qs_env,&
97 qs_environment_type
98 USE qs_gspace_mixing, ONLY: gspace_mixing
99 USE qs_ks_methods, ONLY: qs_ks_update_qs_env
100 USE qs_ks_types, ONLY: qs_ks_did_change,&
101 qs_ks_env_type
102 USE qs_matrix_pools, ONLY: mpools_get,&
103 qs_matrix_pools_type
104 USE qs_mixing_utils, ONLY: charge_mixing_init,&
105 mixing_allocate,&
106 mixing_init,&
107 self_consistency_check
108 USE qs_mo_methods, ONLY: calculate_subspace_eigenvalues
109 USE qs_mo_occupation, ONLY: set_mo_occupation
110 USE qs_mo_types, ONLY: get_mo_set,&
111 mo_set_type
112 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
113 USE qs_ot_eigensolver, ONLY: ot_eigensolver
114 USE qs_rho_atom_types, ONLY: rho_atom_type
115 USE qs_rho_methods, ONLY: qs_rho_update_rho
116 USE qs_rho_types, ONLY: qs_rho_get,&
117 qs_rho_type
118 USE qs_scf_block_davidson, ONLY: generate_extended_space,&
119 generate_extended_space_sparse
120 USE qs_scf_lanczos, ONLY: lanczos_refinement,&
121 lanczos_refinement_2v
122 USE qs_scf_methods, ONLY: combine_ks_matrices,&
123 eigensolver,&
124 eigensolver_dbcsr,&
125 eigensolver_generalized,&
126 eigensolver_simple,&
127 eigensolver_symm,&
128 scf_env_density_mixing
129 USE qs_scf_types, ONLY: qs_scf_env_type,&
130 subspace_env_type
131 USE scf_control_types, ONLY: scf_control_type
132#include "./base/base_uses.f90"
133
134 IMPLICIT NONE
135
136 PRIVATE
137
138 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_diagonalization'
139
140 PUBLIC :: do_general_diag, do_general_diag_kp, do_roks_diag, &
141 do_special_diag, do_ot_diag, do_block_davidson_diag, &
142 do_block_krylov_diag, do_scf_diag_subspace, diag_subspace_allocate, &
143 general_eigenproblem, diag_kp_smat, diag_kp_basic
144
145CONTAINS
146
147! **************************************************************************************************
148!> \brief the inner loop of scf, specific to diagonalization with S matrix
149!> basically, in goes the ks matrix out goes a new p matrix
150!> \param scf_env ...
151!> \param mos ...
152!> \param matrix_ks ...
153!> \param matrix_s ...
154!> \param scf_control ...
155!> \param scf_section ...
156!> \param diis_step ...
157!> \par History
158!> 03.2006 created [Joost VandeVondele]
159! **************************************************************************************************
160
161 SUBROUTINE general_eigenproblem(scf_env, mos, matrix_ks, &
162 matrix_s, scf_control, scf_section, &
163 diis_step)
164
165 TYPE(qs_scf_env_type), POINTER :: scf_env
166 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
167 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
168 TYPE(scf_control_type), POINTER :: scf_control
169 TYPE(section_vals_type), POINTER :: scf_section
170 LOGICAL, INTENT(INOUT) :: diis_step
171
172 INTEGER :: ispin, nao, nspin
173 LOGICAL :: do_level_shift, owns_ortho, use_jacobi
174 REAL(kind=dp) :: diis_error, eps_diis
175 TYPE(cp_fm_type), POINTER :: ortho
176 TYPE(dbcsr_type), POINTER :: ortho_dbcsr
177
178 nspin = SIZE(matrix_ks)
179 NULLIFY (ortho, ortho_dbcsr)
180
181 DO ispin = 1, nspin
182 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, &
183 scf_env%scf_work1(ispin))
184 END DO
185
186 eps_diis = scf_control%eps_diis
187
188 IF (scf_env%iter_count > 1 .AND. .NOT. scf_env%skip_diis) THEN
189 CALL qs_diis_b_step(scf_env%scf_diis_buffer, mos, scf_env%scf_work1, &
190 scf_env%scf_work2, scf_env%iter_delta, diis_error, diis_step, &
191 eps_diis, scf_control%nmixing, &
192 s_matrix=matrix_s, &
193 scf_section=scf_section)
194 ELSE
195 diis_step = .false.
196 END IF
197
198 do_level_shift = ((scf_control%level_shift /= 0.0_dp) .AND. &
199 ((scf_control%density_guess == core_guess) .OR. &
200 (scf_env%iter_count > 1)))
201
202 IF ((scf_env%iter_count > 1) .AND. &
203 (scf_env%iter_delta < scf_control%diagonalization%eps_jacobi)) THEN
204 use_jacobi = .true.
205 ELSE
206 use_jacobi = .false.
207 END IF
208
209 IF (diis_step) THEN
210 scf_env%iter_param = diis_error
211 IF (use_jacobi) THEN
212 scf_env%iter_method = "DIIS/Jacobi"
213 ELSE
214 scf_env%iter_method = "DIIS/Diag."
215 END IF
216 ELSE
217 IF (scf_env%mixing_method == 0) THEN
218 scf_env%iter_method = "NoMix/Diag."
219 ELSE IF (scf_env%mixing_method == 1) THEN
220 scf_env%iter_param = scf_env%p_mix_alpha
221 IF (use_jacobi) THEN
222 scf_env%iter_method = "P_Mix/Jacobi"
223 ELSE
224 scf_env%iter_method = "P_Mix/Diag."
225 END IF
226 ELSEIF (scf_env%mixing_method > 1) THEN
227 scf_env%iter_param = scf_env%mixing_store%alpha
228 IF (use_jacobi) THEN
229 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Jacobi"
230 ELSE
231 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Diag."
232 END IF
233 END IF
234 END IF
235
236 IF (scf_env%cholesky_method == cholesky_dbcsr) THEN
237 ortho_dbcsr => scf_env%ortho_dbcsr
238 DO ispin = 1, nspin
239 CALL eigensolver_dbcsr(matrix_ks=matrix_ks(ispin)%matrix, matrix_ks_fm=scf_env%scf_work1(ispin), &
240 mo_set=mos(ispin), &
241 ortho_dbcsr=ortho_dbcsr, &
242 ksbuf1=scf_env%buf1_dbcsr, ksbuf2=scf_env%buf2_dbcsr)
243 END DO
244
245 ELSE IF (scf_env%cholesky_method > cholesky_off) THEN
246 IF (scf_env%cholesky_method == cholesky_inverse) THEN
247 ortho => scf_env%ortho_m1
248 ELSE
249 ortho => scf_env%ortho
250 END IF
251
252 owns_ortho = .false.
253 IF (.NOT. ASSOCIATED(ortho)) THEN
254 ALLOCATE (ortho)
255 owns_ortho = .true.
256 END IF
257
258 DO ispin = 1, nspin
259 CALL cp_fm_get_info(scf_env%scf_work1(ispin), nrow_global=nao)
260 IF (diag_type == fm_diag_type_cusolver .AND. direct_generalized_diagonalization .AND. &
261 nao >= cusolver_n_min .AND. .NOT. do_level_shift) THEN
262 CALL eigensolver_generalized(matrix_ks_fm=scf_env%scf_work1(ispin), &
263 matrix_s=matrix_s(ispin)%matrix, &
264 mo_set=mos(ispin), &
265 work=scf_env%scf_work2)
266 ELSE
267 IF (do_level_shift) THEN
268 CALL eigensolver(matrix_ks_fm=scf_env%scf_work1(ispin), &
269 mo_set=mos(ispin), &
270 ortho=ortho, &
271 work=scf_env%scf_work2, &
272 cholesky_method=scf_env%cholesky_method, &
273 do_level_shift=do_level_shift, &
274 level_shift=scf_control%level_shift, &
275 matrix_u_fm=scf_env%ortho, &
276 use_jacobi=use_jacobi)
277 ELSE
278 CALL eigensolver(matrix_ks_fm=scf_env%scf_work1(ispin), &
279 mo_set=mos(ispin), &
280 ortho=ortho, &
281 work=scf_env%scf_work2, &
282 cholesky_method=scf_env%cholesky_method, &
283 do_level_shift=do_level_shift, &
284 level_shift=scf_control%level_shift, &
285 use_jacobi=use_jacobi)
286 END IF
287 END IF
288 END DO
289
290 IF (owns_ortho) DEALLOCATE (ortho)
291 ELSE
292 ortho => scf_env%ortho
293
294 owns_ortho = .false.
295 IF (.NOT. ASSOCIATED(ortho)) THEN
296 ALLOCATE (ortho)
297 owns_ortho = .true.
298 END IF
299
300 IF (do_level_shift) THEN
301 DO ispin = 1, nspin
302 IF (ASSOCIATED(scf_env%scf_work1_red) .AND. ASSOCIATED(scf_env%scf_work2_red) &
303 .AND. ASSOCIATED(scf_env%ortho_red) .AND. ASSOCIATED(scf_env%ortho_m1_red)) THEN
304 CALL eigensolver_symm(matrix_ks_fm=scf_env%scf_work1(ispin), &
305 mo_set=mos(ispin), &
306 ortho=ortho, &
307 work=scf_env%scf_work2, &
308 do_level_shift=do_level_shift, &
309 level_shift=scf_control%level_shift, &
310 matrix_u_fm=scf_env%ortho_m1, &
311 use_jacobi=use_jacobi, &
312 jacobi_threshold=scf_control%diagonalization%jacobi_threshold, &
313 matrix_ks_fm_red=scf_env%scf_work1_red(ispin), &
314 ortho_red=scf_env%ortho_red, &
315 work_red=scf_env%scf_work2_red, &
316 matrix_u_fm_red=scf_env%ortho_m1_red)
317 ELSE
318 CALL eigensolver_symm(matrix_ks_fm=scf_env%scf_work1(ispin), &
319 mo_set=mos(ispin), &
320 ortho=ortho, &
321 work=scf_env%scf_work2, &
322 do_level_shift=do_level_shift, &
323 level_shift=scf_control%level_shift, &
324 matrix_u_fm=scf_env%ortho_m1, &
325 use_jacobi=use_jacobi, &
326 jacobi_threshold=scf_control%diagonalization%jacobi_threshold)
327 END IF
328 END DO
329 ELSE
330 DO ispin = 1, nspin
331 IF (ASSOCIATED(scf_env%scf_work1_red) .AND. ASSOCIATED(scf_env%scf_work2_red) &
332 .AND. ASSOCIATED(scf_env%ortho_red)) THEN
333 CALL eigensolver_symm(matrix_ks_fm=scf_env%scf_work1(ispin), &
334 mo_set=mos(ispin), &
335 ortho=ortho, &
336 work=scf_env%scf_work2, &
337 do_level_shift=do_level_shift, &
338 level_shift=scf_control%level_shift, &
339 use_jacobi=use_jacobi, &
340 jacobi_threshold=scf_control%diagonalization%jacobi_threshold, &
341 matrix_ks_fm_red=scf_env%scf_work1_red(ispin), &
342 ortho_red=scf_env%ortho_red, &
343 work_red=scf_env%scf_work2_red)
344 ELSE
345 CALL eigensolver_symm(matrix_ks_fm=scf_env%scf_work1(ispin), &
346 mo_set=mos(ispin), &
347 ortho=ortho, &
348 work=scf_env%scf_work2, &
349 do_level_shift=do_level_shift, &
350 level_shift=scf_control%level_shift, &
351 use_jacobi=use_jacobi, &
352 jacobi_threshold=scf_control%diagonalization%jacobi_threshold)
353 END IF
354 END DO
355 END IF
356
357 IF (owns_ortho) DEALLOCATE (ortho)
358 END IF
359
360 END SUBROUTINE general_eigenproblem
361
362! **************************************************************************************************
363!> \brief ...
364!> \param scf_env ...
365!> \param mos ...
366!> \param matrix_ks ...
367!> \param matrix_s ...
368!> \param scf_control ...
369!> \param scf_section ...
370!> \param diis_step ...
371!> \param probe ...
372! **************************************************************************************************
373 SUBROUTINE do_general_diag(scf_env, mos, matrix_ks, &
374 matrix_s, scf_control, scf_section, &
375 diis_step, probe)
376
377 TYPE(qs_scf_env_type), POINTER :: scf_env
378 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
379 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
380 TYPE(scf_control_type), POINTER :: scf_control
381 TYPE(section_vals_type), POINTER :: scf_section
382 LOGICAL, INTENT(INOUT) :: diis_step
383 TYPE(hairy_probes_type), DIMENSION(:), OPTIONAL, &
384 POINTER :: probe
385
386 INTEGER :: ispin, nspin
387 REAL(kind=dp) :: total_zeff_corr
388
389 nspin = SIZE(matrix_ks)
390
391 CALL general_eigenproblem(scf_env, mos, matrix_ks, &
392 matrix_s, scf_control, scf_section, diis_step)
393
394 total_zeff_corr = 0.0_dp
395 total_zeff_corr = scf_env%sum_zeff_corr
396
397 IF (abs(total_zeff_corr) > 0.0_dp) THEN
398 CALL set_mo_occupation(mo_array=mos, &
399 smear=scf_control%smear, tot_zeff_corr=total_zeff_corr)
400 ELSE
401 IF (PRESENT(probe) .EQV. .true.) THEN
402 scf_control%smear%do_smear = .false.
403 CALL set_mo_occupation(mo_array=mos, &
404 smear=scf_control%smear, &
405 probe=probe)
406 ELSE
407 IF (.NOT. scf_control%gce%do_gce) THEN
408 CALL set_mo_occupation(mo_array=mos, &
409 smear=scf_control%smear)
410 ELSE
411 CALL set_mo_occupation(mo_array=mos, &
412 smear=scf_control%smear, &
413 gce=scf_control%gce)
414 END IF
415 END IF
416 END IF
417
418 DO ispin = 1, nspin
419 CALL calculate_density_matrix(mos(ispin), &
420 scf_env%p_mix_new(ispin, 1)%matrix)
421 END DO
422
423 END SUBROUTINE do_general_diag
424
425! **************************************************************************************************
426!> \brief Kpoint diagonalization routine
427!> Transforms matrices to kpoint, distributes kpoint groups, performs
428!> general diagonalization (no storgae of overlap decomposition), stores
429!> MOs, calculates occupation numbers, calculates density matrices
430!> in kpoint representation, transforms density matrices to real space
431!> \param matrix_ks Kohn-sham matrices (RS indices, global)
432!> \param matrix_s Overlap matrices (RS indices, global)
433!> \param kpoints Kpoint environment
434!> \param scf_env SCF environment
435!> \param scf_control SCF control variables
436!> \param update_p ...
437!> \param diis_step ...
438!> \param diis_error ...
439!> \param qs_env ...
440!> \param probe ...
441!> \par History
442!> 08.2014 created [JGH]
443! **************************************************************************************************
444 SUBROUTINE do_general_diag_kp(matrix_ks, matrix_s, kpoints, scf_env, scf_control, update_p, &
445 diis_step, diis_error, qs_env, probe)
446
447 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
448 TYPE(kpoint_type), POINTER :: kpoints
449 TYPE(qs_scf_env_type), POINTER :: scf_env
450 TYPE(scf_control_type), POINTER :: scf_control
451 LOGICAL, INTENT(IN) :: update_p
452 LOGICAL, INTENT(INOUT) :: diis_step
453 REAL(dp), INTENT(INOUT), OPTIONAL :: diis_error
454 TYPE(qs_environment_type), OPTIONAL, POINTER :: qs_env
455 TYPE(hairy_probes_type), DIMENSION(:), OPTIONAL, &
456 POINTER :: probe
457
458 CHARACTER(len=*), PARAMETER :: routinen = 'do_general_diag_kp'
459
460 COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:) :: coeffs
461 INTEGER :: handle, ib, igroup, ik, ikp, indx, &
462 ispin, jb, kplocal, nb, nkp, &
463 nkp_groups, nspin
464 INTEGER, DIMENSION(2) :: kp_range
465 INTEGER, DIMENSION(:, :), POINTER :: kp_dist
466 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
467 LOGICAL :: do_diis, my_kpgrp, use_real_wfn
468 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
469 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
470 TYPE(copy_info_type), ALLOCATABLE, DIMENSION(:, :) :: info
471 TYPE(cp_cfm_type) :: cksmat, cmos, csmat, cwork
472 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_ao_fm_pools
473 TYPE(cp_fm_struct_type), POINTER :: matrix_struct, mo_struct
474 TYPE(cp_fm_type) :: fmdummy, fmlocal, rksmat, rsmat
475 TYPE(cp_fm_type), DIMENSION(:), POINTER :: fmwork
476 TYPE(cp_fm_type), POINTER :: imos, mo_coeff, rmos
477 TYPE(dbcsr_type), POINTER :: cmatrix, rmatrix, tmpmat
478 TYPE(kpoint_env_type), POINTER :: kp
479 TYPE(mp_para_env_type), POINTER :: para_env, para_env_global
480 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
481 POINTER :: sab_nl
482 TYPE(qs_matrix_pools_type), POINTER :: mpools
483 TYPE(section_vals_type), POINTER :: scf_section
484
485 CALL timeset(routinen, handle)
486
487 NULLIFY (sab_nl)
488 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp, use_real_wfn=use_real_wfn, kp_range=kp_range, &
489 nkp_groups=nkp_groups, kp_dist=kp_dist, sab_nl=sab_nl, &
490 cell_to_index=cell_to_index)
491 cpassert(ASSOCIATED(sab_nl))
492 kplocal = kp_range(2) - kp_range(1) + 1
493
494 !Whether we use DIIS for k-points
495 do_diis = .false.
496 IF (scf_env%iter_count > 1 .AND. .NOT. scf_env%skip_diis .AND. .NOT. use_real_wfn &
497 .AND. PRESENT(diis_error) .AND. PRESENT(qs_env)) do_diis = .true.
498
499 ! allocate some work matrices
500 ALLOCATE (rmatrix, cmatrix, tmpmat)
501 CALL dbcsr_create(rmatrix, template=matrix_ks(1, 1)%matrix, &
502 matrix_type=dbcsr_type_symmetric)
503 CALL dbcsr_create(cmatrix, template=matrix_ks(1, 1)%matrix, &
504 matrix_type=dbcsr_type_antisymmetric)
505 CALL dbcsr_create(tmpmat, template=matrix_ks(1, 1)%matrix, &
506 matrix_type=dbcsr_type_no_symmetry)
507 CALL cp_dbcsr_alloc_block_from_nbl(rmatrix, sab_nl)
508 CALL cp_dbcsr_alloc_block_from_nbl(cmatrix, sab_nl)
509
510 fmwork => scf_env%scf_work1
511
512 ! fm pools to be used within a kpoint group
513 CALL get_kpoint_info(kpoints, mpools=mpools)
514 CALL mpools_get(mpools, ao_ao_fm_pools=ao_ao_fm_pools)
515
516 CALL fm_pool_create_fm(ao_ao_fm_pools(1)%pool, fmlocal)
517 CALL cp_fm_get_info(fmlocal, matrix_struct=matrix_struct)
518
519 IF (use_real_wfn) THEN
520 CALL cp_fm_create(rksmat, matrix_struct)
521 CALL cp_fm_create(rsmat, matrix_struct)
522 ELSE
523 CALL cp_cfm_create(cksmat, matrix_struct)
524 CALL cp_cfm_create(csmat, matrix_struct)
525 CALL cp_cfm_create(cwork, matrix_struct)
526 kp => kpoints%kp_env(1)%kpoint_env
527 CALL get_mo_set(kp%mos(1, 1), mo_coeff=mo_coeff)
528 CALL cp_fm_get_info(mo_coeff, matrix_struct=mo_struct)
529 CALL cp_cfm_create(cmos, mo_struct)
530 END IF
531
532 para_env => kpoints%blacs_env_all%para_env
533 nspin = SIZE(matrix_ks, 1)
534 ALLOCATE (info(kplocal*nspin*nkp_groups, 4))
535
536 ! Setup and start all the communication
537 indx = 0
538 DO ikp = 1, kplocal
539 DO ispin = 1, nspin
540 DO igroup = 1, nkp_groups
541 ! number of current kpoint
542 ik = kp_dist(1, igroup) + ikp - 1
543 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
544 indx = indx + 1
545 IF (use_real_wfn) THEN
546 ! FT of matrices KS and S, then transfer to FM type
547 CALL dbcsr_set(rmatrix, 0.0_dp)
548 CALL rskp_transform(rmatrix=rmatrix, rsmat=matrix_ks, ispin=ispin, &
549 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
550 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
551 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1))
552 ! s matrix is not spin dependent
553 CALL dbcsr_set(rmatrix, 0.0_dp)
554 CALL rskp_transform(rmatrix=rmatrix, rsmat=matrix_s, ispin=1, &
555 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
556 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
557 CALL copy_dbcsr_to_fm(tmpmat, fmwork(3))
558 ELSE
559 ! FT of matrices KS and S, then transfer to FM type
560 CALL dbcsr_set(rmatrix, 0.0_dp)
561 CALL dbcsr_set(cmatrix, 0.0_dp)
562 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=matrix_ks, ispin=ispin, &
563 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
564 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
565 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1))
566 CALL dbcsr_desymmetrize(cmatrix, tmpmat)
567 CALL copy_dbcsr_to_fm(tmpmat, fmwork(2))
568 ! s matrix is not spin dependent, double the work
569 CALL dbcsr_set(rmatrix, 0.0_dp)
570 CALL dbcsr_set(cmatrix, 0.0_dp)
571 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=matrix_s, ispin=1, &
572 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
573 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
574 CALL copy_dbcsr_to_fm(tmpmat, fmwork(3))
575 CALL dbcsr_desymmetrize(cmatrix, tmpmat)
576 CALL copy_dbcsr_to_fm(tmpmat, fmwork(4))
577 END IF
578 ! transfer to kpoint group
579 ! redistribution of matrices, new blacs environment
580 ! fmwork -> fmlocal -> rksmat/cksmat
581 ! fmwork -> fmlocal -> rsmat/csmat
582 IF (use_real_wfn) THEN
583 IF (my_kpgrp) THEN
584 CALL cp_fm_start_copy_general(fmwork(1), rksmat, para_env, info(indx, 1))
585 CALL cp_fm_start_copy_general(fmwork(3), rsmat, para_env, info(indx, 2))
586 ELSE
587 CALL cp_fm_start_copy_general(fmwork(1), fmdummy, para_env, info(indx, 1))
588 CALL cp_fm_start_copy_general(fmwork(3), fmdummy, para_env, info(indx, 2))
589 END IF
590 ELSE
591 IF (my_kpgrp) THEN
592 CALL cp_fm_start_copy_general(fmwork(1), fmlocal, para_env, info(indx, 1))
593 CALL cp_fm_start_copy_general(fmwork(2), fmlocal, para_env, info(indx, 2))
594 CALL cp_fm_start_copy_general(fmwork(3), fmlocal, para_env, info(indx, 3))
595 CALL cp_fm_start_copy_general(fmwork(4), fmlocal, para_env, info(indx, 4))
596 ELSE
597 CALL cp_fm_start_copy_general(fmwork(1), fmdummy, para_env, info(indx, 1))
598 CALL cp_fm_start_copy_general(fmwork(2), fmdummy, para_env, info(indx, 2))
599 CALL cp_fm_start_copy_general(fmwork(3), fmdummy, para_env, info(indx, 3))
600 CALL cp_fm_start_copy_general(fmwork(4), fmdummy, para_env, info(indx, 4))
601 END IF
602 END IF
603 END DO
604 END DO
605 END DO
606
607 ! Finish communication then diagonalise in each group
608 IF (do_diis) THEN
609 CALL get_qs_env(qs_env, para_env=para_env_global)
610 scf_section => section_vals_get_subs_vals(qs_env%input, "DFT%SCF")
611 CALL qs_diis_b_info_kp(kpoints%scf_diis_buffer, ib, nb)
612 indx = 0
613 DO ikp = 1, kplocal
614 DO ispin = 1, nspin
615 DO igroup = 1, nkp_groups
616 ! number of current kpoint
617 ik = kp_dist(1, igroup) + ikp - 1
618 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
619 indx = indx + 1
620 IF (my_kpgrp) THEN
621 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 1))
622 CALL cp_cfm_scale_and_add_fm(z_zero, cksmat, z_one, fmlocal)
623 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 2))
624 CALL cp_cfm_scale_and_add_fm(z_one, cksmat, gaussi, fmlocal)
625 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 3))
626 CALL cp_cfm_scale_and_add_fm(z_zero, csmat, z_one, fmlocal)
627 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 4))
628 CALL cp_cfm_scale_and_add_fm(z_one, csmat, gaussi, fmlocal)
629 END IF
630 END DO !igroup
631
632 kp => kpoints%kp_env(ikp)%kpoint_env
633 CALL qs_diis_b_calc_err_kp(kpoints%scf_diis_buffer, ib, kp%mos, cksmat, csmat, &
634 ispin, ikp, kplocal, scf_section)
635
636 END DO !ispin
637 END DO !ikp
638
639 ALLOCATE (coeffs(nb))
640 CALL qs_diis_b_step_kp(kpoints%scf_diis_buffer, coeffs, ib, nb, scf_env%iter_delta, diis_error, &
641 diis_step, scf_control%eps_diis, nspin, nkp, kplocal, scf_control%nmixing, &
642 scf_section, para_env_global)
643
644 !build the ks matrices and diagonalize
645 DO ikp = 1, kplocal
646 DO ispin = 1, nspin
647 kp => kpoints%kp_env(ikp)%kpoint_env
648 CALL cp_cfm_to_cfm(kpoints%scf_diis_buffer%smat(ikp), csmat)
649
650 CALL cp_cfm_set_all(cksmat, z_zero)
651 DO jb = 1, nb
652 CALL cp_cfm_scale_and_add(z_one, cksmat, coeffs(jb), kpoints%scf_diis_buffer%param(jb, ispin, ikp))
653 END DO
654
655 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=rmos, eigenvalues=eigenvalues)
656 CALL get_mo_set(kp%mos(2, ispin), mo_coeff=imos)
657 IF (scf_env%cholesky_method == cholesky_off) THEN
658 CALL cp_cfm_geeig_canon(cksmat, csmat, cmos, eigenvalues, cwork, &
659 scf_control%eps_eigval)
660 ELSE
661 CALL cp_cfm_geeig(cksmat, csmat, cmos, eigenvalues, cwork)
662 END IF
663 ! copy eigenvalues to imag set (keep them in sync)
664 kp%mos(2, ispin)%eigenvalues = eigenvalues
665 ! split real and imaginary part of mos
666 CALL cp_cfm_to_fm(cmos, rmos, imos)
667 END DO
668 END DO
669
670 ELSE !no DIIS
671 diis_step = .false.
672 indx = 0
673 DO ikp = 1, kplocal
674 DO ispin = 1, nspin
675 DO igroup = 1, nkp_groups
676 ! number of current kpoint
677 ik = kp_dist(1, igroup) + ikp - 1
678 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
679 indx = indx + 1
680 IF (my_kpgrp) THEN
681 IF (use_real_wfn) THEN
682 CALL cp_fm_finish_copy_general(rksmat, info(indx, 1))
683 CALL cp_fm_finish_copy_general(rsmat, info(indx, 2))
684 ELSE
685 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 1))
686 CALL cp_cfm_scale_and_add_fm(z_zero, cksmat, z_one, fmlocal)
687 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 2))
688 CALL cp_cfm_scale_and_add_fm(z_one, cksmat, gaussi, fmlocal)
689 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 3))
690 CALL cp_cfm_scale_and_add_fm(z_zero, csmat, z_one, fmlocal)
691 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 4))
692 CALL cp_cfm_scale_and_add_fm(z_one, csmat, gaussi, fmlocal)
693 END IF
694 END IF
695 END DO
696
697 ! Each kpoint group has now information on a kpoint to be diagonalized
698 ! General eigensolver Hermite or Symmetric
699 kp => kpoints%kp_env(ikp)%kpoint_env
700 IF (use_real_wfn) THEN
701 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=mo_coeff, eigenvalues=eigenvalues)
702 IF (scf_env%cholesky_method == cholesky_off) THEN
703 CALL cp_fm_geeig_canon(rksmat, rsmat, mo_coeff, eigenvalues, fmlocal, &
704 scf_control%eps_eigval)
705 ELSE
706 CALL cp_fm_geeig(rksmat, rsmat, mo_coeff, eigenvalues, fmlocal)
707 END IF
708 ELSE
709 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=rmos, eigenvalues=eigenvalues)
710 CALL get_mo_set(kp%mos(2, ispin), mo_coeff=imos)
711 IF (scf_env%cholesky_method == cholesky_off) THEN
712 CALL cp_cfm_geeig_canon(cksmat, csmat, cmos, eigenvalues, cwork, &
713 scf_control%eps_eigval)
714 ELSE
715 CALL cp_cfm_geeig(cksmat, csmat, cmos, eigenvalues, cwork)
716 END IF
717 ! copy eigenvalues to imag set (keep them in sync)
718 kp%mos(2, ispin)%eigenvalues = eigenvalues
719 ! split real and imaginary part of mos
720 CALL cp_cfm_to_fm(cmos, rmos, imos)
721 END IF
722 END DO
723 END DO
724 END IF
725
726 ! Clean up communication
727 indx = 0
728 DO ikp = 1, kplocal
729 DO ispin = 1, nspin
730 DO igroup = 1, nkp_groups
731 ! number of current kpoint
732 ik = kp_dist(1, igroup) + ikp - 1
733 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
734 indx = indx + 1
735 IF (use_real_wfn) THEN
736 CALL cp_fm_cleanup_copy_general(info(indx, 1))
737 CALL cp_fm_cleanup_copy_general(info(indx, 2))
738 ELSE
739 CALL cp_fm_cleanup_copy_general(info(indx, 1))
740 CALL cp_fm_cleanup_copy_general(info(indx, 2))
741 CALL cp_fm_cleanup_copy_general(info(indx, 3))
742 CALL cp_fm_cleanup_copy_general(info(indx, 4))
743 END IF
744 END DO
745 END DO
746 END DO
747
748 ! All done
749 DEALLOCATE (info)
750
751 IF (update_p) THEN
752 ! MO occupations
753 IF (PRESENT(probe) .EQV. .true.) THEN
754 scf_control%smear%do_smear = .false.
755 CALL kpoint_set_mo_occupation(kpoints, scf_control%smear, &
756 probe=probe)
757 ELSE
758 CALL kpoint_set_mo_occupation(kpoints, scf_control%smear)
759 END IF
760 ! density matrices
761 CALL kpoint_density_matrices(kpoints)
762 ! density matrices in real space
763 CALL kpoint_density_transform(kpoints, scf_env%p_mix_new, .false., &
764 matrix_s(1, 1)%matrix, sab_nl, fmwork, overlap_rs=matrix_s)
765 END IF
766
767 CALL dbcsr_deallocate_matrix(rmatrix)
768 CALL dbcsr_deallocate_matrix(cmatrix)
769 CALL dbcsr_deallocate_matrix(tmpmat)
770
771 IF (use_real_wfn) THEN
772 CALL cp_fm_release(rksmat)
773 CALL cp_fm_release(rsmat)
774 ELSE
775 CALL cp_cfm_release(cksmat)
776 CALL cp_cfm_release(csmat)
777 CALL cp_cfm_release(cwork)
778 CALL cp_cfm_release(cmos)
779 END IF
780 CALL fm_pool_give_back_fm(ao_ao_fm_pools(1)%pool, fmlocal)
781
782 CALL timestop(handle)
783
784 END SUBROUTINE do_general_diag_kp
785
786! **************************************************************************************************
787!> \brief Kpoint diagonalization routine
788!> Transforms matrices to kpoint, distributes kpoint groups, performs
789!> general diagonalization (no storgae of overlap decomposition), stores
790!> MOs, calculates occupation numbers, calculates density matrices
791!> in kpoint representation, transforms density matrices to real space
792!> \param matrix_ks Kohn-sham matrices (RS indices, global)
793!> \param matrix_s Overlap matrices (RS indices, global)
794!> \param kpoints Kpoint environment
795!> \param fmwork FM work matrices [at least dimension 4] in full para_env
796!> \par History
797!> 08.2014 created [JGH]
798! **************************************************************************************************
799 SUBROUTINE diag_kp_basic(matrix_ks, matrix_s, kpoints, fmwork)
800
801 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
802 TYPE(kpoint_type), POINTER :: kpoints
803 TYPE(cp_fm_type), DIMENSION(:), POINTER :: fmwork
804
805 CHARACTER(len=*), PARAMETER :: routinen = 'diag_kp_basic'
806
807 INTEGER :: handle, igroup, ik, ikp, indx, ispin, &
808 kplocal, nkp, nkp_groups, nspin
809 INTEGER, DIMENSION(2) :: kp_range
810 INTEGER, DIMENSION(:, :), POINTER :: kp_dist
811 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
812 LOGICAL :: my_kpgrp, use_real_wfn
813 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
814 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
815 TYPE(copy_info_type), ALLOCATABLE, DIMENSION(:, :) :: info
816 TYPE(cp_cfm_type) :: cksmat, cmos, csmat, cwork
817 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_ao_fm_pools
818 TYPE(cp_fm_struct_type), POINTER :: matrix_struct, mo_struct
819 TYPE(cp_fm_type) :: fmdummy, fmlocal, rksmat, rsmat
820 TYPE(cp_fm_type), POINTER :: imos, mo_coeff, rmos
821 TYPE(dbcsr_type), POINTER :: cmatrix, rmatrix, tempmat, tmpmat
822 TYPE(kpoint_env_type), POINTER :: kp
823 TYPE(mp_para_env_type), POINTER :: para_env
824 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
825 POINTER :: sab_nl
826 TYPE(qs_matrix_pools_type), POINTER :: mpools
827
828 CALL timeset(routinen, handle)
829
830 NULLIFY (sab_nl)
831 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp, use_real_wfn=use_real_wfn, kp_range=kp_range, &
832 nkp_groups=nkp_groups, kp_dist=kp_dist, sab_nl=sab_nl, &
833 cell_to_index=cell_to_index)
834 cpassert(ASSOCIATED(sab_nl))
835 kplocal = kp_range(2) - kp_range(1) + 1
836
837 ! use as template
838 tempmat => matrix_ks(1, 1)%matrix
839
840 ! allocate some work matrices
841 ALLOCATE (rmatrix, cmatrix, tmpmat)
842 CALL dbcsr_create(rmatrix, template=tempmat, matrix_type=dbcsr_type_symmetric)
843 CALL dbcsr_create(cmatrix, template=tempmat, matrix_type=dbcsr_type_antisymmetric)
844 CALL dbcsr_create(tmpmat, template=tempmat, matrix_type=dbcsr_type_no_symmetry)
845 CALL cp_dbcsr_alloc_block_from_nbl(rmatrix, sab_nl)
846 CALL cp_dbcsr_alloc_block_from_nbl(cmatrix, sab_nl)
847
848 ! fm pools to be used within a kpoint group
849 CALL get_kpoint_info(kpoints, mpools=mpools)
850 CALL mpools_get(mpools, ao_ao_fm_pools=ao_ao_fm_pools)
851
852 CALL fm_pool_create_fm(ao_ao_fm_pools(1)%pool, fmlocal)
853 CALL cp_fm_get_info(fmlocal, matrix_struct=matrix_struct)
854
855 IF (use_real_wfn) THEN
856 CALL cp_fm_create(rksmat, matrix_struct)
857 CALL cp_fm_create(rsmat, matrix_struct)
858 ELSE
859 CALL cp_cfm_create(cksmat, matrix_struct)
860 CALL cp_cfm_create(csmat, matrix_struct)
861 CALL cp_cfm_create(cwork, matrix_struct)
862 kp => kpoints%kp_env(1)%kpoint_env
863 CALL get_mo_set(kp%mos(1, 1), mo_coeff=mo_coeff)
864 CALL cp_fm_get_info(mo_coeff, matrix_struct=mo_struct)
865 CALL cp_cfm_create(cmos, mo_struct)
866 END IF
867
868 para_env => kpoints%blacs_env_all%para_env
869 nspin = SIZE(matrix_ks, 1)
870 ALLOCATE (info(kplocal*nspin*nkp_groups, 4))
871
872 ! Setup and start all the communication
873 indx = 0
874 DO ikp = 1, kplocal
875 DO ispin = 1, nspin
876 DO igroup = 1, nkp_groups
877 ! number of current kpoint
878 ik = kp_dist(1, igroup) + ikp - 1
879 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
880 indx = indx + 1
881 IF (use_real_wfn) THEN
882 ! FT of matrices KS and S, then transfer to FM type
883 CALL dbcsr_set(rmatrix, 0.0_dp)
884 CALL rskp_transform(rmatrix=rmatrix, rsmat=matrix_ks, ispin=ispin, &
885 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
886 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
887 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1))
888 ! s matrix is not spin dependent
889 CALL dbcsr_set(rmatrix, 0.0_dp)
890 CALL rskp_transform(rmatrix=rmatrix, rsmat=matrix_s, ispin=1, &
891 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
892 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
893 CALL copy_dbcsr_to_fm(tmpmat, fmwork(3))
894 ELSE
895 ! FT of matrices KS and S, then transfer to FM type
896 CALL dbcsr_set(rmatrix, 0.0_dp)
897 CALL dbcsr_set(cmatrix, 0.0_dp)
898 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=matrix_ks, ispin=ispin, &
899 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
900 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
901 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1))
902 CALL dbcsr_desymmetrize(cmatrix, tmpmat)
903 CALL copy_dbcsr_to_fm(tmpmat, fmwork(2))
904 ! s matrix is not spin dependent, double the work
905 CALL dbcsr_set(rmatrix, 0.0_dp)
906 CALL dbcsr_set(cmatrix, 0.0_dp)
907 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=matrix_s, ispin=1, &
908 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
909 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
910 CALL copy_dbcsr_to_fm(tmpmat, fmwork(3))
911 CALL dbcsr_desymmetrize(cmatrix, tmpmat)
912 CALL copy_dbcsr_to_fm(tmpmat, fmwork(4))
913 END IF
914 ! transfer to kpoint group
915 ! redistribution of matrices, new blacs environment
916 ! fmwork -> fmlocal -> rksmat/cksmat
917 ! fmwork -> fmlocal -> rsmat/csmat
918 IF (use_real_wfn) THEN
919 IF (my_kpgrp) THEN
920 CALL cp_fm_start_copy_general(fmwork(1), rksmat, para_env, info(indx, 1))
921 CALL cp_fm_start_copy_general(fmwork(3), rsmat, para_env, info(indx, 2))
922 ELSE
923 CALL cp_fm_start_copy_general(fmwork(1), fmdummy, para_env, info(indx, 1))
924 CALL cp_fm_start_copy_general(fmwork(3), fmdummy, para_env, info(indx, 2))
925 END IF
926 ELSE
927 IF (my_kpgrp) THEN
928 CALL cp_fm_start_copy_general(fmwork(1), fmlocal, para_env, info(indx, 1))
929 CALL cp_fm_start_copy_general(fmwork(2), fmlocal, para_env, info(indx, 2))
930 CALL cp_fm_start_copy_general(fmwork(3), fmlocal, para_env, info(indx, 3))
931 CALL cp_fm_start_copy_general(fmwork(4), fmlocal, para_env, info(indx, 4))
932 ELSE
933 CALL cp_fm_start_copy_general(fmwork(1), fmdummy, para_env, info(indx, 1))
934 CALL cp_fm_start_copy_general(fmwork(2), fmdummy, para_env, info(indx, 2))
935 CALL cp_fm_start_copy_general(fmwork(3), fmdummy, para_env, info(indx, 3))
936 CALL cp_fm_start_copy_general(fmwork(4), fmdummy, para_env, info(indx, 4))
937 END IF
938 END IF
939 END DO
940 END DO
941 END DO
942
943 ! Finish communication then diagonalise in each group
944 indx = 0
945 DO ikp = 1, kplocal
946 DO ispin = 1, nspin
947 DO igroup = 1, nkp_groups
948 ! number of current kpoint
949 ik = kp_dist(1, igroup) + ikp - 1
950 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
951 indx = indx + 1
952 IF (my_kpgrp) THEN
953 IF (use_real_wfn) THEN
954 CALL cp_fm_finish_copy_general(rksmat, info(indx, 1))
955 CALL cp_fm_finish_copy_general(rsmat, info(indx, 2))
956 ELSE
957 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 1))
958 CALL cp_cfm_scale_and_add_fm(z_zero, cksmat, z_one, fmlocal)
959 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 2))
960 CALL cp_cfm_scale_and_add_fm(z_one, cksmat, gaussi, fmlocal)
961 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 3))
962 CALL cp_cfm_scale_and_add_fm(z_zero, csmat, z_one, fmlocal)
963 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 4))
964 CALL cp_cfm_scale_and_add_fm(z_one, csmat, gaussi, fmlocal)
965 END IF
966 END IF
967 END DO
968
969 ! Each kpoint group has now information on a kpoint to be diagonalized
970 ! General eigensolver Hermite or Symmetric
971 kp => kpoints%kp_env(ikp)%kpoint_env
972 IF (use_real_wfn) THEN
973 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=mo_coeff, eigenvalues=eigenvalues)
974 CALL cp_fm_geeig(rksmat, rsmat, mo_coeff, eigenvalues, fmlocal)
975 ELSE
976 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=rmos, eigenvalues=eigenvalues)
977 CALL get_mo_set(kp%mos(2, ispin), mo_coeff=imos)
978 CALL cp_cfm_geeig(cksmat, csmat, cmos, eigenvalues, cwork)
979 ! copy eigenvalues to imag set (keep them in sync)
980 kp%mos(2, ispin)%eigenvalues = eigenvalues
981 ! split real and imaginary part of mos
982 CALL cp_cfm_to_fm(cmos, rmos, imos)
983 END IF
984 END DO
985 END DO
986
987 ! Clean up communication
988 indx = 0
989 DO ikp = 1, kplocal
990 DO ispin = 1, nspin
991 DO igroup = 1, nkp_groups
992 ! number of current kpoint
993 ik = kp_dist(1, igroup) + ikp - 1
994 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
995 indx = indx + 1
996 IF (use_real_wfn) THEN
997 CALL cp_fm_cleanup_copy_general(info(indx, 1))
998 CALL cp_fm_cleanup_copy_general(info(indx, 2))
999 ELSE
1000 CALL cp_fm_cleanup_copy_general(info(indx, 1))
1001 CALL cp_fm_cleanup_copy_general(info(indx, 2))
1002 CALL cp_fm_cleanup_copy_general(info(indx, 3))
1003 CALL cp_fm_cleanup_copy_general(info(indx, 4))
1004 END IF
1005 END DO
1006 END DO
1007 END DO
1008
1009 ! All done
1010 DEALLOCATE (info)
1011
1012 CALL dbcsr_deallocate_matrix(rmatrix)
1013 CALL dbcsr_deallocate_matrix(cmatrix)
1014 CALL dbcsr_deallocate_matrix(tmpmat)
1015
1016 IF (use_real_wfn) THEN
1017 CALL cp_fm_release(rksmat)
1018 CALL cp_fm_release(rsmat)
1019 ELSE
1020 CALL cp_cfm_release(cksmat)
1021 CALL cp_cfm_release(csmat)
1022 CALL cp_cfm_release(cwork)
1023 CALL cp_cfm_release(cmos)
1024 END IF
1025 CALL fm_pool_give_back_fm(ao_ao_fm_pools(1)%pool, fmlocal)
1026
1027 CALL timestop(handle)
1028
1029 END SUBROUTINE diag_kp_basic
1030
1031! **************************************************************************************************
1032!> \brief inner loop within MOS subspace, to refine occupation and density,
1033!> before next diagonalization of the Hamiltonian
1034!> \param qs_env ...
1035!> \param scf_env ...
1036!> \param subspace_env ...
1037!> \param mos ...
1038!> \param rho ...
1039!> \param ks_env ...
1040!> \param scf_section ...
1041!> \param scf_control ...
1042!> \par History
1043!> 09.2009 created [MI]
1044!> \note it is assumed that when diagonalization is used, also some mixing procedure is active
1045! **************************************************************************************************
1046 SUBROUTINE do_scf_diag_subspace(qs_env, scf_env, subspace_env, mos, rho, &
1047 ks_env, scf_section, scf_control)
1048
1049 TYPE(qs_environment_type), POINTER :: qs_env
1050 TYPE(qs_scf_env_type), POINTER :: scf_env
1051 TYPE(subspace_env_type), POINTER :: subspace_env
1052 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1053 TYPE(qs_rho_type), POINTER :: rho
1054 TYPE(qs_ks_env_type), POINTER :: ks_env
1055 TYPE(section_vals_type), POINTER :: scf_section
1056 TYPE(scf_control_type), POINTER :: scf_control
1057
1058 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_scf_diag_subspace'
1059 REAL(kind=dp), PARAMETER :: rone = 1.0_dp, rzero = 0.0_dp
1060
1061 INTEGER :: handle, i, iloop, ispin, nao, nmo, &
1062 nspin, output_unit
1063 LOGICAL :: converged
1064 REAL(dp) :: ene_diff, ene_old, iter_delta, max_val, &
1065 sum_band, sum_val, t1, t2
1066 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues, mo_occupations
1067 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:) :: eval_first, occ_first
1068 TYPE(cp_fm_type) :: work
1069 TYPE(cp_fm_type), POINTER :: c0, chc, evec, mo_coeff
1070 TYPE(cp_logger_type), POINTER :: logger
1071 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, rho_ao
1072 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1073 TYPE(dft_control_type), POINTER :: dft_control
1074 TYPE(mp_para_env_type), POINTER :: para_env
1075 TYPE(qs_energy_type), POINTER :: energy
1076 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom
1077
1078 CALL timeset(routinen, handle)
1079 NULLIFY (c0, chc, energy, evec, matrix_ks, mo_coeff, mo_eigenvalues, &
1080 mo_occupations, dft_control, rho_ao, rho_ao_kp)
1081
1082 logger => cp_get_default_logger()
1083 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DIAG_SUB_SCF", &
1084 extension=".scfLog")
1085
1086 !Extra loop keeping mos unchanged and refining the subspace occupation
1087 nspin = SIZE(mos)
1088 CALL qs_rho_get(rho, rho_ao=rho_ao, rho_ao_kp=rho_ao_kp)
1089
1090 ALLOCATE (eval_first(nspin))
1091 ALLOCATE (occ_first(nspin))
1092 DO ispin = 1, nspin
1093 CALL get_mo_set(mo_set=mos(ispin), &
1094 nmo=nmo, &
1095 eigenvalues=mo_eigenvalues, &
1096 occupation_numbers=mo_occupations)
1097 ALLOCATE (eval_first(ispin)%array(nmo))
1098 ALLOCATE (occ_first(ispin)%array(nmo))
1099 eval_first(ispin)%array(1:nmo) = mo_eigenvalues(1:nmo)
1100 occ_first(ispin)%array(1:nmo) = mo_occupations(1:nmo)
1101 END DO
1102
1103 DO ispin = 1, nspin
1104 ! does not yet handle k-points
1105 CALL dbcsr_copy(subspace_env%p_matrix_store(ispin)%matrix, rho_ao(ispin)%matrix)
1106 CALL dbcsr_copy(rho_ao(ispin)%matrix, scf_env%p_mix_new(ispin, 1)%matrix)
1107 END DO
1108
1109 subspace_env%p_matrix_mix => scf_env%p_mix_new
1110
1111 NULLIFY (matrix_ks, energy, para_env, matrix_s)
1112 CALL get_qs_env(qs_env, &
1113 matrix_ks=matrix_ks, &
1114 energy=energy, &
1115 matrix_s=matrix_s, &
1116 para_env=para_env, &
1117 dft_control=dft_control)
1118
1119 ! mixing storage allocation
1120 IF (subspace_env%mixing_method >= gspace_mixing_nr) THEN
1121 CALL mixing_allocate(qs_env, subspace_env%mixing_method, scf_env%p_mix_new, &
1122 scf_env%p_delta, nspin, subspace_env%mixing_store)
1123 IF (dft_control%qs_control%gapw) THEN
1124 CALL get_qs_env(qs_env=qs_env, rho_atom_set=rho_atom)
1125 CALL mixing_init(subspace_env%mixing_method, rho, subspace_env%mixing_store, &
1126 para_env, rho_atom=rho_atom)
1127 ELSEIF (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb) THEN
1128 CALL charge_mixing_init(subspace_env%mixing_store)
1129 ELSEIF (dft_control%qs_control%semi_empirical) THEN
1130 cpabort('SE Code not possible')
1131 ELSE
1132 CALL mixing_init(subspace_env%mixing_method, rho, subspace_env%mixing_store, para_env)
1133 END IF
1134 END IF
1135
1136 ene_old = 0.0_dp
1137 ene_diff = 0.0_dp
1138 IF (output_unit > 0) THEN
1139 WRITE (output_unit, "(/T19,A)") '<<<<<<<<< SUBSPACE ROTATION <<<<<<<<<<'
1140 WRITE (output_unit, "(T4,A,T13,A,T21,A,T38,A,T51,A,T65,A/,T4,A)") &
1141 "In-step", "Time", "Convergence", "Band ene.", "Total ene.", "Energy diff.", repeat("-", 74)
1142 END IF
1143
1144 ! recalculate density matrix here
1145
1146 ! update of density
1147 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1148
1149 DO iloop = 1, subspace_env%max_iter
1150 t1 = m_walltime()
1151 converged = .false.
1152 ene_old = energy%total
1153
1154 CALL qs_ks_did_change(ks_env, rho_changed=.true.)
1155 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false., &
1156 just_energy=.false., print_active=.false.)
1157
1158 max_val = 0.0_dp
1159 sum_val = 0.0_dp
1160 sum_band = 0.0_dp
1161 DO ispin = 1, SIZE(matrix_ks)
1162 CALL get_mo_set(mo_set=mos(ispin), &
1163 nao=nao, &
1164 nmo=nmo, &
1165 eigenvalues=mo_eigenvalues, &
1166 occupation_numbers=mo_occupations, &
1167 mo_coeff=mo_coeff)
1168
1169 !compute C'HC
1170 chc => subspace_env%chc_mat(ispin)
1171 evec => subspace_env%c_vec(ispin)
1172 c0 => subspace_env%c0(ispin)
1173 CALL cp_fm_to_fm(mo_coeff, c0)
1174 CALL cp_fm_create(work, c0%matrix_struct)
1175 CALL cp_dbcsr_sm_fm_multiply(matrix_ks(ispin)%matrix, c0, work, nmo)
1176 CALL parallel_gemm('T', 'N', nmo, nmo, nao, rone, c0, work, rzero, chc)
1177 CALL cp_fm_release(work)
1178 !diagonalize C'HC
1179 CALL choose_eigv_solver(chc, evec, mo_eigenvalues)
1180
1181 !rotate the mos by the eigenvectors of C'HC
1182 CALL parallel_gemm('N', 'N', nao, nmo, nmo, rone, c0, evec, rzero, mo_coeff)
1183
1184 IF (.NOT. scf_control%gce%do_gce) THEN
1185 CALL set_mo_occupation(mo_set=mos(ispin), &
1186 smear=scf_control%smear)
1187 ELSE
1188 CALL set_mo_occupation(mo_set=mos(ispin), &
1189 smear=scf_control%smear, &
1190 gce=scf_control%gce)
1191 END IF
1192
1193 ! does not yet handle k-points
1194 CALL calculate_density_matrix(mos(ispin), &
1195 subspace_env%p_matrix_mix(ispin, 1)%matrix)
1196
1197 DO i = 1, nmo
1198 sum_band = sum_band + mo_eigenvalues(i)*mo_occupations(i)
1199 END DO
1200
1201 !check for self consistency
1202 END DO
1203
1204 IF (subspace_env%mixing_method == direct_mixing_nr) THEN
1205 CALL scf_env_density_mixing(subspace_env%p_matrix_mix, &
1206 scf_env%mixing_store, rho_ao_kp, para_env, iter_delta, iloop)
1207 ELSE
1208 CALL self_consistency_check(rho_ao_kp, scf_env%p_delta, para_env, &
1209 subspace_env%p_matrix_mix, delta=iter_delta)
1210 END IF
1211
1212 DO ispin = 1, nspin
1213 ! does not yet handle k-points
1214 CALL dbcsr_copy(rho_ao(ispin)%matrix, subspace_env%p_matrix_mix(ispin, 1)%matrix)
1215 END DO
1216 ! update of density
1217 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1218 ! Mixing in reciprocal space
1219 IF (subspace_env%mixing_method >= gspace_mixing_nr) THEN
1220 CALL gspace_mixing(qs_env, scf_env%mixing_method, subspace_env%mixing_store, &
1221 rho, para_env, scf_env%iter_count)
1222 END IF
1223
1224 ene_diff = energy%total - ene_old
1225 converged = (abs(ene_diff) < subspace_env%eps_ene .AND. &
1226 iter_delta < subspace_env%eps_adapt*scf_env%iter_delta)
1227 t2 = m_walltime()
1228 IF (output_unit > 0) THEN
1229 WRITE (output_unit, "(T4,I5,T11,F8.3,T18,E14.4,T34,F12.5,T46,F16.8,T62,E14.4)") &
1230 iloop, t2 - t1, iter_delta, sum_band, energy%total, ene_diff
1231 CALL m_flush(output_unit)
1232 END IF
1233 IF (converged) THEN
1234 IF (output_unit > 0) WRITE (output_unit, "(T10,A,I6,A,/)") &
1235 " Reached convergence in ", iloop, " iterations "
1236 EXIT
1237 END IF
1238
1239 END DO ! iloop
1240
1241 NULLIFY (subspace_env%p_matrix_mix)
1242 DO ispin = 1, nspin
1243 ! does not yet handle k-points
1244 CALL dbcsr_copy(scf_env%p_mix_new(ispin, 1)%matrix, rho_ao(ispin)%matrix)
1245 CALL dbcsr_copy(rho_ao(ispin)%matrix, subspace_env%p_matrix_store(ispin)%matrix)
1246
1247 DEALLOCATE (eval_first(ispin)%array, occ_first(ispin)%array)
1248 END DO
1249 DEALLOCATE (eval_first, occ_first)
1250
1251 CALL timestop(handle)
1252
1253 END SUBROUTINE do_scf_diag_subspace
1254
1255! **************************************************************************************************
1256!> \brief ...
1257!> \param subspace_env ...
1258!> \param qs_env ...
1259!> \param mos ...
1260! **************************************************************************************************
1261 SUBROUTINE diag_subspace_allocate(subspace_env, qs_env, mos)
1262
1263 TYPE(subspace_env_type), POINTER :: subspace_env
1264 TYPE(qs_environment_type), POINTER :: qs_env
1265 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1266
1267 CHARACTER(LEN=*), PARAMETER :: routinen = 'diag_subspace_allocate'
1268
1269 INTEGER :: handle, i, ispin, nmo, nspin
1270 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
1271 TYPE(cp_fm_type), POINTER :: mo_coeff
1272 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1273 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1274 POINTER :: sab_orb
1275
1276 CALL timeset(routinen, handle)
1277
1278 NULLIFY (sab_orb, matrix_s)
1279 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb, &
1280 matrix_s=matrix_s)
1281
1282 nspin = SIZE(mos)
1283! *** allocate p_atrix_store ***
1284 IF (.NOT. ASSOCIATED(subspace_env%p_matrix_store)) THEN
1285 CALL dbcsr_allocate_matrix_set(subspace_env%p_matrix_store, nspin)
1286
1287 DO i = 1, nspin
1288 ALLOCATE (subspace_env%p_matrix_store(i)%matrix)
1289 CALL dbcsr_create(matrix=subspace_env%p_matrix_store(i)%matrix, template=matrix_s(1)%matrix, &
1290 name="DENSITY_STORE", matrix_type=dbcsr_type_symmetric)
1291 CALL cp_dbcsr_alloc_block_from_nbl(subspace_env%p_matrix_store(i)%matrix, &
1292 sab_orb)
1293 CALL dbcsr_set(subspace_env%p_matrix_store(i)%matrix, 0.0_dp)
1294 END DO
1295
1296 END IF
1297
1298 ALLOCATE (subspace_env%chc_mat(nspin))
1299 ALLOCATE (subspace_env%c_vec(nspin))
1300 ALLOCATE (subspace_env%c0(nspin))
1301
1302 DO ispin = 1, nspin
1303 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1304 CALL cp_fm_create(subspace_env%c0(ispin), mo_coeff%matrix_struct)
1305 NULLIFY (fm_struct_tmp)
1306 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nmo, ncol_global=nmo, &
1307 para_env=mo_coeff%matrix_struct%para_env, &
1308 context=mo_coeff%matrix_struct%context)
1309 CALL cp_fm_create(subspace_env%chc_mat(ispin), fm_struct_tmp, "chc")
1310 CALL cp_fm_create(subspace_env%c_vec(ispin), fm_struct_tmp, "vec")
1311 CALL cp_fm_struct_release(fm_struct_tmp)
1312 END DO
1313
1314 CALL timestop(handle)
1315
1316 END SUBROUTINE diag_subspace_allocate
1317
1318! **************************************************************************************************
1319!> \brief the inner loop of scf, specific to diagonalization without S matrix
1320!> basically, in goes the ks matrix out goes a new p matrix
1321!> \param scf_env ...
1322!> \param mos ...
1323!> \param matrix_ks ...
1324!> \param scf_control ...
1325!> \param scf_section ...
1326!> \param diis_step ...
1327!> \par History
1328!> 03.2006 created [Joost VandeVondele]
1329! **************************************************************************************************
1330 SUBROUTINE do_special_diag(scf_env, mos, matrix_ks, scf_control, &
1331 scf_section, diis_step)
1332
1333 TYPE(qs_scf_env_type), POINTER :: scf_env
1334 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1335 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1336 TYPE(scf_control_type), POINTER :: scf_control
1337 TYPE(section_vals_type), POINTER :: scf_section
1338 LOGICAL, INTENT(INOUT) :: diis_step
1339
1340 INTEGER :: ispin, nspin
1341 LOGICAL :: do_level_shift, use_jacobi
1342 REAL(kind=dp) :: diis_error
1343
1344 nspin = SIZE(matrix_ks)
1345
1346 DO ispin = 1, nspin
1347 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, scf_env%scf_work1(ispin))
1348 END DO
1349 IF (scf_env%iter_count > 1 .AND. .NOT. scf_env%skip_diis) THEN
1350 CALL qs_diis_b_step(scf_env%scf_diis_buffer, mos, scf_env%scf_work1, &
1351 scf_env%scf_work2, scf_env%iter_delta, diis_error, diis_step, &
1352 scf_control%eps_diis, scf_control%nmixing, &
1353 scf_section=scf_section)
1354 ELSE
1355 diis_step = .false.
1356 END IF
1357
1358 IF ((scf_env%iter_count > 1) .AND. (scf_env%iter_delta < scf_control%diagonalization%eps_jacobi)) THEN
1359 use_jacobi = .true.
1360 ELSE
1361 use_jacobi = .false.
1362 END IF
1363
1364 do_level_shift = ((scf_control%level_shift /= 0.0_dp) .AND. &
1365 ((scf_control%density_guess == core_guess) .OR. (scf_env%iter_count > 1)))
1366 IF (diis_step) THEN
1367 scf_env%iter_param = diis_error
1368 IF (use_jacobi) THEN
1369 scf_env%iter_method = "DIIS/Jacobi"
1370 ELSE
1371 scf_env%iter_method = "DIIS/Diag."
1372 END IF
1373 ELSE
1374 IF (scf_env%mixing_method == 1) THEN
1375 scf_env%iter_param = scf_env%p_mix_alpha
1376 IF (use_jacobi) THEN
1377 scf_env%iter_method = "P_Mix/Jacobi"
1378 ELSE
1379 scf_env%iter_method = "P_Mix/Diag."
1380 END IF
1381 ELSEIF (scf_env%mixing_method > 1) THEN
1382 scf_env%iter_param = scf_env%mixing_store%alpha
1383 IF (use_jacobi) THEN
1384 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Jacobi"
1385 ELSE
1386 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Diag."
1387 END IF
1388 END IF
1389 END IF
1390 scf_env%iter_delta = 0.0_dp
1391
1392 DO ispin = 1, nspin
1393 CALL eigensolver_simple(matrix_ks=scf_env%scf_work1(ispin), &
1394 mo_set=mos(ispin), &
1395 work=scf_env%scf_work2, &
1396 do_level_shift=do_level_shift, &
1397 level_shift=scf_control%level_shift, &
1398 use_jacobi=use_jacobi, &
1399 jacobi_threshold=scf_control%diagonalization%jacobi_threshold)
1400 END DO
1401
1402 IF (.NOT. scf_control%gce%do_gce) THEN
1403 CALL set_mo_occupation(mo_array=mos, &
1404 smear=scf_control%smear)
1405 ELSE
1406 CALL set_mo_occupation(mo_array=mos, &
1407 smear=scf_control%smear, &
1408 gce=scf_control%gce)
1409 END IF
1410
1411 DO ispin = 1, nspin
1412 ! does not yet handle k-points
1413 CALL calculate_density_matrix(mos(ispin), &
1414 scf_env%p_mix_new(ispin, 1)%matrix)
1415 END DO
1416
1417 END SUBROUTINE do_special_diag
1418
1419! **************************************************************************************************
1420!> \brief the inner loop of scf, specific to iterative diagonalization using OT
1421!> with S matrix; basically, in goes the ks matrix out goes a new p matrix
1422!> \param scf_env ...
1423!> \param mos ...
1424!> \param matrix_ks ...
1425!> \param matrix_s ...
1426!> \param scf_control ...
1427!> \param scf_section ...
1428!> \param diis_step ...
1429!> \par History
1430!> 10.2008 created [JGH]
1431! **************************************************************************************************
1432 SUBROUTINE do_ot_diag(scf_env, mos, matrix_ks, matrix_s, &
1433 scf_control, scf_section, diis_step)
1434
1435 TYPE(qs_scf_env_type), POINTER :: scf_env
1436 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1437 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
1438 TYPE(scf_control_type), POINTER :: scf_control
1439 TYPE(section_vals_type), POINTER :: scf_section
1440 LOGICAL, INTENT(INOUT) :: diis_step
1441
1442 INTEGER :: homo, ispin, nmo, nspin
1443 REAL(kind=dp) :: diis_error, eps_iter
1444 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
1445 TYPE(cp_fm_type), POINTER :: mo_coeff
1446
1447 NULLIFY (eigenvalues)
1448
1449 nspin = SIZE(matrix_ks)
1450
1451 DO ispin = 1, nspin
1452 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, &
1453 scf_env%scf_work1(ispin))
1454 END DO
1455
1456 IF ((scf_env%iter_count > 1) .AND. (.NOT. scf_env%skip_diis)) THEN
1457 CALL qs_diis_b_step(scf_env%scf_diis_buffer, mos, scf_env%scf_work1, &
1458 scf_env%scf_work2, scf_env%iter_delta, diis_error, diis_step, &
1459 scf_control%eps_diis, scf_control%nmixing, &
1460 s_matrix=matrix_s, &
1461 scf_section=scf_section)
1462 ELSE
1463 diis_step = .false.
1464 END IF
1465
1466 eps_iter = scf_control%diagonalization%eps_iter
1467 IF (diis_step) THEN
1468 scf_env%iter_param = diis_error
1469 scf_env%iter_method = "DIIS/OTdiag"
1470 DO ispin = 1, nspin
1471 CALL copy_fm_to_dbcsr(scf_env%scf_work1(ispin), &
1472 matrix_ks(ispin)%matrix, keep_sparsity=.true.)
1473 END DO
1474 eps_iter = max(eps_iter, scf_control%diagonalization%eps_adapt*diis_error)
1475 ELSE
1476 IF (scf_env%mixing_method == 1) THEN
1477 scf_env%iter_param = scf_env%p_mix_alpha
1478 scf_env%iter_method = "P_Mix/OTdiag."
1479 ELSEIF (scf_env%mixing_method > 1) THEN
1480 scf_env%iter_param = scf_env%mixing_store%alpha
1481 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/OTdiag."
1482 END IF
1483 END IF
1484
1485 scf_env%iter_delta = 0.0_dp
1486
1487 DO ispin = 1, nspin
1488 CALL get_mo_set(mos(ispin), &
1489 mo_coeff=mo_coeff, &
1490 eigenvalues=eigenvalues, &
1491 nmo=nmo, &
1492 homo=homo)
1493 CALL ot_eigensolver(matrix_h=matrix_ks(ispin)%matrix, &
1494 matrix_s=matrix_s(1)%matrix, &
1495 matrix_c_fm=mo_coeff, &
1496 preconditioner=scf_env%ot_preconditioner(1)%preconditioner, &
1497 eps_gradient=eps_iter, &
1498 iter_max=scf_control%diagonalization%max_iter, &
1499 silent=.true., &
1500 ot_settings=scf_control%diagonalization%ot_settings)
1501 CALL calculate_subspace_eigenvalues(mo_coeff, matrix_ks(ispin)%matrix, &
1502 evals_arg=eigenvalues, &
1503 do_rotation=.true.)
1504 CALL copy_fm_to_dbcsr(mos(ispin)%mo_coeff, &
1505 mos(ispin)%mo_coeff_b)
1506 !fm->dbcsr
1507 END DO
1508
1509 CALL set_mo_occupation(mo_array=mos, &
1510 smear=scf_control%smear)
1511
1512 DO ispin = 1, nspin
1513 ! does not yet handle k-points
1514 CALL calculate_density_matrix(mos(ispin), &
1515 scf_env%p_mix_new(ispin, 1)%matrix)
1516 END DO
1517
1518 END SUBROUTINE do_ot_diag
1519
1520! **************************************************************************************************
1521!> \brief Solve a set restricted open Kohn-Sham (ROKS) equations based on the
1522!> alpha and beta Kohn-Sham matrices from unrestricted Kohn-Sham.
1523!> \param scf_env ...
1524!> \param mos ...
1525!> \param matrix_ks ...
1526!> \param matrix_s ...
1527!> \param scf_control ...
1528!> \param scf_section ...
1529!> \param diis_step ...
1530!> \param orthogonal_basis ...
1531!> \par History
1532!> 04.2006 created [MK]
1533!> Revised (01.05.06,MK)
1534!> \note
1535!> this is only a high-spin ROKS.
1536! **************************************************************************************************
1537 SUBROUTINE do_roks_diag(scf_env, mos, matrix_ks, matrix_s, &
1538 scf_control, scf_section, diis_step, &
1539 orthogonal_basis)
1540
1541 ! Literature: - C. C. J. Roothaan, Rev. Mod. Phys. 32, 179 (1960)
1542 ! - M. F. Guest and V. R. Saunders, Mol. Phys. 28(3), 819 (1974)
1543 ! - M. Filatov and S. Shaik, Chem. Phys. Lett. 288, 689 (1998)
1544
1545 TYPE(qs_scf_env_type), POINTER :: scf_env
1546 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1547 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
1548 TYPE(scf_control_type), POINTER :: scf_control
1549 TYPE(section_vals_type), POINTER :: scf_section
1550 LOGICAL, INTENT(INOUT) :: diis_step
1551 LOGICAL, INTENT(IN) :: orthogonal_basis
1552
1553 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_roks_diag'
1554
1555 INTEGER :: handle, homoa, homob, imo, nalpha, nao, &
1556 nbeta, nmo
1557 REAL(kind=dp) :: diis_error, level_shift_loc
1558 REAL(kind=dp), DIMENSION(:), POINTER :: eiga, eigb, occa, occb
1559 TYPE(cp_fm_type), POINTER :: ksa, ksb, mo2ao, moa, mob, ortho, work
1560
1561! -------------------------------------------------------------------------
1562
1563 CALL timeset(routinen, handle)
1564
1565 IF (scf_env%cholesky_method == cholesky_inverse) THEN
1566 ortho => scf_env%ortho_m1
1567 ELSE
1568 ortho => scf_env%ortho
1569 END IF
1570 work => scf_env%scf_work2
1571
1572 ksa => scf_env%scf_work1(1)
1573 ksb => scf_env%scf_work1(2)
1574
1575 CALL copy_dbcsr_to_fm(matrix_ks(1)%matrix, ksa)
1576 CALL copy_dbcsr_to_fm(matrix_ks(2)%matrix, ksb)
1577
1578 ! Get MO information
1579
1580 CALL get_mo_set(mo_set=mos(1), &
1581 nao=nao, &
1582 nmo=nmo, &
1583 nelectron=nalpha, &
1584 homo=homoa, &
1585 eigenvalues=eiga, &
1586 occupation_numbers=occa, &
1587 mo_coeff=moa)
1588
1589 CALL get_mo_set(mo_set=mos(2), &
1590 nelectron=nbeta, &
1591 homo=homob, &
1592 eigenvalues=eigb, &
1593 occupation_numbers=occb, &
1594 mo_coeff=mob)
1595
1596 ! Define the amount of level-shifting
1597
1598 IF ((scf_control%level_shift /= 0.0_dp) .AND. &
1599 ((scf_control%density_guess == core_guess) .OR. &
1600 (scf_control%density_guess == restart_guess) .OR. &
1601 (scf_env%iter_count > 1))) THEN
1602 level_shift_loc = scf_control%level_shift
1603 ELSE
1604 level_shift_loc = 0.0_dp
1605 END IF
1606
1607 IF ((scf_env%iter_count > 1) .OR. &
1608 (scf_control%density_guess == core_guess) .OR. &
1609 (scf_control%density_guess == restart_guess)) THEN
1610
1611 ! Transform the spin unrestricted alpha and beta Kohn-Sham matrices
1612 ! from AO basis to MO basis: K(MO) = C(T)*K(AO)*C
1613
1614 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksa, moa, 0.0_dp, work)
1615 CALL parallel_gemm("T", "N", nao, nao, nao, 1.0_dp, moa, work, 0.0_dp, ksa)
1616
1617 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksb, moa, 0.0_dp, work)
1618 CALL parallel_gemm("T", "N", nao, nao, nao, 1.0_dp, moa, work, 0.0_dp, ksb)
1619
1620 ! Combine the spin unrestricted alpha and beta Kohn-Sham matrices
1621 ! in the MO basis
1622
1623 IF (scf_control%roks_scheme == general_roks) THEN
1624 CALL combine_ks_matrices(ksa, ksb, occa, occb, scf_control%roks_f, &
1625 nalpha, nbeta)
1626 ELSE IF (scf_control%roks_scheme == high_spin_roks) THEN
1627 CALL combine_ks_matrices(ksa, ksb, occa, occb, scf_control%roks_parameter)
1628 ELSE
1629 cpabort("Unknown ROKS scheme requested")
1630 END IF
1631
1632 ! Back-transform the restricted open Kohn-Sham matrix from MO basis
1633 ! to AO basis
1634
1635 IF (orthogonal_basis) THEN
1636 ! Q = C
1637 mo2ao => moa
1638 ELSE
1639 ! Q = S*C
1640 mo2ao => mob
1641!MK CALL copy_sm_to_fm(matrix_s(1)%matrix,work)
1642!MK CALL cp_fm_symm("L", "U",nao, nao, 1.0_dp, work, moa, 0.0_dp, mo2ao)
1643 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, moa, mo2ao, nao)
1644 END IF
1645
1646 ! K(AO) = Q*K(MO)*Q(T)
1647
1648 CALL parallel_gemm("N", "T", nao, nao, nao, 1.0_dp, ksa, mo2ao, 0.0_dp, work)
1649 CALL parallel_gemm("N", "N", nao, nao, nao, 1.0_dp, mo2ao, work, 0.0_dp, ksa)
1650
1651 ELSE
1652
1653 ! No transformation matrix available, yet. The closed shell part,
1654 ! i.e. the beta Kohn-Sham matrix in AO basis, is taken.
1655 ! There might be better choices, anyhow.
1656
1657 CALL cp_fm_to_fm(ksb, ksa)
1658
1659 END IF
1660
1661 ! Update DIIS buffer and possibly perform DIIS extrapolation step
1662
1663 IF (scf_env%iter_count > 1) THEN
1664 IF (orthogonal_basis) THEN
1665 CALL qs_diis_b_step(diis_buffer=scf_env%scf_diis_buffer, &
1666 mo_array=mos, &
1667 kc=scf_env%scf_work1, &
1668 sc=work, &
1669 delta=scf_env%iter_delta, &
1670 error_max=diis_error, &
1671 diis_step=diis_step, &
1672 eps_diis=scf_control%eps_diis, &
1673 scf_section=scf_section, &
1674 roks=.true.)
1675 cpassert(scf_env%iter_delta == scf_env%iter_delta)
1676 ELSE
1677 CALL qs_diis_b_step(diis_buffer=scf_env%scf_diis_buffer, &
1678 mo_array=mos, &
1679 kc=scf_env%scf_work1, &
1680 sc=work, &
1681 delta=scf_env%iter_delta, &
1682 error_max=diis_error, &
1683 diis_step=diis_step, &
1684 eps_diis=scf_control%eps_diis, &
1685 scf_section=scf_section, &
1686 s_matrix=matrix_s, &
1687 roks=.true.)
1688 END IF
1689 END IF
1690
1691 IF (diis_step) THEN
1692 scf_env%iter_param = diis_error
1693 scf_env%iter_method = "DIIS/Diag."
1694 ELSE
1695 IF (scf_env%mixing_method == 1) THEN
1696 scf_env%iter_param = scf_env%p_mix_alpha
1697 scf_env%iter_method = "P_Mix/Diag."
1698 ELSEIF (scf_env%mixing_method > 1) THEN
1699 scf_env%iter_param = scf_env%mixing_store%alpha
1700 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Diag."
1701 END IF
1702 END IF
1703
1704 scf_env%iter_delta = 0.0_dp
1705
1706 IF (level_shift_loc /= 0.0_dp) THEN
1707
1708 ! Transform the current Kohn-Sham matrix from AO to MO basis
1709 ! for level-shifting using the current MO set
1710
1711 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksa, moa, 0.0_dp, work)
1712 CALL parallel_gemm("T", "N", nao, nao, nao, 1.0_dp, moa, work, 0.0_dp, ksa)
1713
1714 ! Apply level-shifting using 50:50 split of the shift (could be relaxed)
1715
1716 DO imo = homob + 1, homoa
1717 CALL cp_fm_add_to_element(ksa, imo, imo, 0.5_dp*level_shift_loc)
1718 END DO
1719 DO imo = homoa + 1, nmo
1720 CALL cp_fm_add_to_element(ksa, imo, imo, level_shift_loc)
1721 END DO
1722
1723 ELSE IF (.NOT. orthogonal_basis) THEN
1724
1725 ! Transform the current Kohn-Sham matrix to an orthogonal basis
1726 SELECT CASE (scf_env%cholesky_method)
1727 CASE (cholesky_reduce)
1728 CALL cp_fm_cholesky_reduce(ksa, ortho)
1729 CASE (cholesky_restore)
1730 CALL cp_fm_uplo_to_full(ksa, work)
1731 CALL cp_fm_cholesky_restore(ksa, nao, ortho, work, &
1732 "SOLVE", pos="RIGHT")
1733 CALL cp_fm_cholesky_restore(work, nao, ortho, ksa, &
1734 "SOLVE", pos="LEFT", transa="T")
1735 CASE (cholesky_inverse)
1736 CALL cp_fm_uplo_to_full(ksa, work)
1737 CALL cp_fm_cholesky_restore(ksa, nao, ortho, work, &
1738 "MULTIPLY", pos="RIGHT")
1739 CALL cp_fm_cholesky_restore(work, nao, ortho, ksa, &
1740 "MULTIPLY", pos="LEFT", transa="T")
1741 CASE (cholesky_off)
1742 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksa, ortho, 0.0_dp, work)
1743 CALL parallel_gemm("N", "N", nao, nao, nao, 1.0_dp, ortho, work, 0.0_dp, ksa)
1744 END SELECT
1745
1746 END IF
1747
1748 ! Diagonalization of the ROKS operator matrix
1749
1750 CALL choose_eigv_solver(ksa, work, eiga)
1751
1752 ! Back-transformation of the orthonormal eigenvectors if needed
1753
1754 IF (level_shift_loc /= 0.0_dp) THEN
1755 ! Use old MO set for back-transformation if level-shifting was applied
1756 CALL cp_fm_to_fm(moa, ortho)
1757 CALL parallel_gemm("N", "N", nao, nmo, nao, 1.0_dp, ortho, work, 0.0_dp, moa)
1758 ELSE
1759 IF (orthogonal_basis) THEN
1760 CALL cp_fm_to_fm(work, moa)
1761 ELSE
1762 SELECT CASE (scf_env%cholesky_method)
1763 CASE (cholesky_reduce, cholesky_restore)
1764 CALL cp_fm_cholesky_restore(work, nmo, ortho, moa, "SOLVE")
1765 CASE (cholesky_inverse)
1766 CALL cp_fm_cholesky_restore(work, nmo, ortho, moa, "MULTIPLY")
1767 CASE (cholesky_off)
1768 CALL parallel_gemm("N", "N", nao, nmo, nao, 1.0_dp, ortho, work, 0.0_dp, moa)
1769 END SELECT
1770 END IF
1771 END IF
1772
1773 ! Correct MO eigenvalues, if level-shifting was applied
1774
1775 IF (level_shift_loc /= 0.0_dp) THEN
1776 DO imo = homob + 1, homoa
1777 eiga(imo) = eiga(imo) - 0.5_dp*level_shift_loc
1778 END DO
1779 DO imo = homoa + 1, nmo
1780 eiga(imo) = eiga(imo) - level_shift_loc
1781 END DO
1782 END IF
1783
1784 ! Update also the beta MO set
1785
1786 eigb(:) = eiga(:)
1787 CALL cp_fm_to_fm(moa, mob)
1788
1789 ! Calculate the new alpha and beta density matrix
1790
1791 ! does not yet handle k-points
1792 CALL calculate_density_matrix(mos(1), scf_env%p_mix_new(1, 1)%matrix)
1793 CALL calculate_density_matrix(mos(2), scf_env%p_mix_new(2, 1)%matrix)
1794
1795 CALL timestop(handle)
1796
1797 END SUBROUTINE do_roks_diag
1798
1799! **************************************************************************************************
1800!> \brief iterative diagonalization using the block Krylov-space approach
1801!> \param scf_env ...
1802!> \param mos ...
1803!> \param matrix_ks ...
1804!> \param scf_control ...
1805!> \param scf_section ...
1806!> \param check_moconv_only ...
1807!> \param
1808!> \par History
1809!> 05.2009 created [MI]
1810! **************************************************************************************************
1811
1812 SUBROUTINE do_block_krylov_diag(scf_env, mos, matrix_ks, &
1813 scf_control, scf_section, check_moconv_only)
1814
1815 TYPE(qs_scf_env_type), POINTER :: scf_env
1816 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1817 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1818 TYPE(scf_control_type), POINTER :: scf_control
1819 TYPE(section_vals_type), POINTER :: scf_section
1820 LOGICAL, INTENT(IN), OPTIONAL :: check_moconv_only
1821
1822 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_block_krylov_diag'
1823 REAL(kind=dp), PARAMETER :: rone = 1.0_dp, rzero = 0.0_dp
1824
1825 INTEGER :: handle, homo, ispin, iter, nao, nmo, &
1826 output_unit
1827 LOGICAL :: converged, my_check_moconv_only
1828 REAL(dp) :: eps_iter, t1, t2
1829 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues
1830 TYPE(cp_fm_type), POINTER :: c0, c1, chc, evec, ks, mo_coeff, ortho, &
1831 work
1832 TYPE(cp_logger_type), POINTER :: logger
1833
1834 logger => cp_get_default_logger()
1835 CALL timeset(routinen, handle)
1836
1837 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%LANCZOS", &
1838 extension=".scfLog")
1839
1840 my_check_moconv_only = .false.
1841 IF (PRESENT(check_moconv_only)) my_check_moconv_only = check_moconv_only
1842
1843 NULLIFY (mo_coeff, ortho, work, ks)
1844 NULLIFY (mo_eigenvalues)
1845 NULLIFY (c0, c1)
1846
1847 IF (scf_env%cholesky_method == cholesky_inverse) THEN
1848 ortho => scf_env%ortho_m1
1849 ELSE
1850 ortho => scf_env%ortho
1851 END IF
1852 work => scf_env%scf_work2
1853
1854 DO ispin = 1, SIZE(matrix_ks)
1855 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, &
1856 scf_env%scf_work1(ispin))
1857 END DO
1858
1859 IF (scf_env%mixing_method == 1) THEN
1860 scf_env%iter_param = scf_env%p_mix_alpha
1861 scf_env%iter_method = "P_Mix/Lanczos"
1862 ELSE
1863! scf_env%iter_param = scf_env%mixing_store%alpha
1864 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Lanc."
1865 END IF
1866
1867 DO ispin = 1, SIZE(matrix_ks)
1868
1869 ks => scf_env%scf_work1(ispin)
1870 CALL cp_fm_uplo_to_full(ks, work)
1871
1872 CALL get_mo_set(mo_set=mos(ispin), &
1873 nao=nao, &
1874 nmo=nmo, &
1875 homo=homo, &
1876 eigenvalues=mo_eigenvalues, &
1877 mo_coeff=mo_coeff)
1878
1879 NULLIFY (c0, c1)
1880 c0 => scf_env%krylov_space%mo_conv(ispin)
1881 c1 => scf_env%krylov_space%mo_refine(ispin)
1882 SELECT CASE (scf_env%cholesky_method)
1883 CASE (cholesky_reduce)
1884 CALL cp_fm_cholesky_reduce(ks, ortho)
1885 CALL cp_fm_uplo_to_full(ks, work)
1886 CALL cp_fm_cholesky_restore(mo_coeff, nmo, ortho, c0, "MULTIPLY")
1887 CASE (cholesky_restore)
1888 CALL cp_fm_cholesky_restore(ks, nao, ortho, work, &
1889 "SOLVE", pos="RIGHT")
1890 CALL cp_fm_cholesky_restore(work, nao, ortho, ks, &
1891 "SOLVE", pos="LEFT", transa="T")
1892 CALL cp_fm_cholesky_restore(mo_coeff, nmo, ortho, c0, "MULTIPLY")
1893 CASE (cholesky_inverse)
1894 CALL cp_fm_cholesky_restore(ks, nao, ortho, work, &
1895 "MULTIPLY", pos="RIGHT")
1896 CALL cp_fm_cholesky_restore(work, nao, ortho, ks, &
1897 "MULTIPLY", pos="LEFT", transa="T")
1898 CALL cp_fm_cholesky_restore(mo_coeff, nmo, ortho, c0, "SOLVE")
1899 END SELECT
1900
1901 scf_env%krylov_space%nmo_nc = nmo
1902 scf_env%krylov_space%nmo_conv = 0
1903
1904 t1 = m_walltime()
1905 IF (output_unit > 0) THEN
1906 WRITE (output_unit, "(/T15,A)") '<<<<<<<<< LANCZOS REFINEMENT <<<<<<<<<<'
1907 WRITE (output_unit, "(T8,A,T15,A,T23,A,T36,A,T49,A,T60,A,/,T8,A)") &
1908 " Spin ", " Cycle ", &
1909 " conv. MOS ", " B2MAX ", " B2MIN ", " Time", repeat("-", 60)
1910 END IF
1911 eps_iter = max(scf_env%krylov_space%eps_conv, scf_env%krylov_space%eps_adapt*scf_env%iter_delta)
1912 iter = 0
1913 converged = .false.
1914 !Check convergence of MOS
1915 IF (my_check_moconv_only) THEN
1916
1917 CALL lanczos_refinement(scf_env%krylov_space, ks, c0, c1, mo_eigenvalues, &
1918 nao, eps_iter, ispin, check_moconv_only=my_check_moconv_only)
1919 t2 = m_walltime()
1920 IF (output_unit > 0) &
1921 WRITE (output_unit, '(T8,I3,T16,I5,T24,I6,T33,E12.4,2x,E12.4,T60,F8.3)') &
1922 ispin, iter, scf_env%krylov_space%nmo_conv, &
1923 scf_env%krylov_space%max_res_norm, scf_env%krylov_space%min_res_norm, t2 - t1
1924
1925 cycle
1926 ELSE
1927 !Block Lanczos refinement
1928 DO iter = 1, scf_env%krylov_space%max_iter
1929 CALL lanczos_refinement_2v(scf_env%krylov_space, ks, c0, c1, mo_eigenvalues, &
1930 nao, eps_iter, ispin)
1931 t2 = m_walltime()
1932 IF (output_unit > 0) THEN
1933 WRITE (output_unit, '(T8,I3,T16,I5,T24,I6,T33,E12.4,2x,E12.4,T60,F8.3)') &
1934 ispin, iter, scf_env%krylov_space%nmo_conv, &
1935 scf_env%krylov_space%max_res_norm, scf_env%krylov_space%min_res_norm, t2 - t1
1936 END IF
1937 t1 = m_walltime()
1938 IF (scf_env%krylov_space%max_res_norm < eps_iter) THEN
1939 converged = .true.
1940 IF (output_unit > 0) WRITE (output_unit, *) &
1941 " Reached convergence in ", iter, " iterations "
1942 EXIT
1943 END IF
1944 END DO
1945
1946 IF (.NOT. converged .AND. output_unit > 0) THEN
1947 WRITE (output_unit, "(T4, A)") " WARNING Lanczos refinement could "// &
1948 "not converge all the mos:"
1949 WRITE (output_unit, "(T40,A,T70,I10)") " number of not converged mos ", &
1950 scf_env%krylov_space%nmo_nc
1951 WRITE (output_unit, "(T40,A,T70,E10.2)") " max norm of the residual ", &
1952 scf_env%krylov_space%max_res_norm
1953
1954 END IF
1955
1956 ! For the moment skip the re-orthogonalization
1957 IF (.false.) THEN
1958 !Re-orthogonalization
1959 NULLIFY (chc, evec)
1960 chc => scf_env%krylov_space%chc_mat(ispin)
1961 evec => scf_env%krylov_space%c_vec(ispin)
1962 CALL parallel_gemm('N', 'N', nao, nmo, nao, rone, ks, c0, rzero, work)
1963 CALL parallel_gemm('T', 'N', nmo, nmo, nao, rone, c0, work, rzero, chc)
1964 !Diagonalize (C^t)HC
1965 CALL choose_eigv_solver(chc, evec, mo_eigenvalues)
1966 !Rotate the C vectors
1967 CALL parallel_gemm('N', 'N', nao, nmo, nmo, rone, c0, evec, rzero, c1)
1968 c0 => scf_env%krylov_space%mo_refine(ispin)
1969 END IF
1970
1971 IF (scf_env%cholesky_method == cholesky_inverse) THEN
1972 CALL cp_fm_cholesky_restore(c0, nmo, ortho, mo_coeff, "MULTIPLY")
1973 ELSE
1974 CALL cp_fm_cholesky_restore(c0, nmo, ortho, mo_coeff, "SOLVE")
1975 END IF
1976
1977 IF (.NOT. scf_control%gce%do_gce) THEN
1978 CALL set_mo_occupation(mo_set=mos(ispin), &
1979 smear=scf_control%smear)
1980 ELSE
1981 CALL set_mo_occupation(mo_set=mos(ispin), &
1982 smear=scf_control%smear, &
1983 gce=scf_control%gce)
1984 END IF
1985
1986 ! does not yet handle k-points
1987 CALL calculate_density_matrix(mos(ispin), &
1988 scf_env%p_mix_new(ispin, 1)%matrix)
1989 END IF
1990 END DO ! ispin
1991
1992 IF (output_unit > 0) THEN
1993 WRITE (output_unit, "(T15,A/)") '<<<<<<<<< END LANCZOS REFINEMENT <<<<<<<<<<'
1994 END IF
1995
1996 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
1997 "PRINT%LANCZOS")
1998
1999 CALL timestop(handle)
2000
2001 END SUBROUTINE do_block_krylov_diag
2002
2003! **************************************************************************************************
2004!> \brief iterative diagonalization using the block davidson space approach
2005!> \param qs_env ...
2006!> \param scf_env ...
2007!> \param mos ...
2008!> \param matrix_ks ...
2009!> \param matrix_s ...
2010!> \param scf_control ...
2011!> \param scf_section ...
2012!> \param check_moconv_only ...
2013!> \param
2014!> \par History
2015!> 05.2011 created [MI]
2016! **************************************************************************************************
2017
2018 SUBROUTINE do_block_davidson_diag(qs_env, scf_env, mos, matrix_ks, matrix_s, &
2019 scf_control, scf_section, check_moconv_only)
2020
2021 TYPE(qs_environment_type), POINTER :: qs_env
2022 TYPE(qs_scf_env_type), POINTER :: scf_env
2023 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
2024 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
2025 TYPE(scf_control_type), POINTER :: scf_control
2026 TYPE(section_vals_type), POINTER :: scf_section
2027 LOGICAL, INTENT(IN), OPTIONAL :: check_moconv_only
2028
2029 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_block_davidson_diag'
2030
2031 INTEGER :: handle, ispin, nspins, output_unit
2032 LOGICAL :: do_prec, my_check_moconv_only
2033 TYPE(cp_logger_type), POINTER :: logger
2034
2035 logger => cp_get_default_logger()
2036 CALL timeset(routinen, handle)
2037
2038 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DAVIDSON", &
2039 extension=".scfLog")
2040
2041 IF (output_unit > 0) &
2042 WRITE (output_unit, "(/T15,A)") '<<<<<<<<< DAVIDSON ITERATIONS <<<<<<<<<<'
2043
2044 IF (scf_env%mixing_method == 1) THEN
2045 scf_env%iter_param = scf_env%p_mix_alpha
2046 scf_env%iter_method = "P_Mix/Dav."
2047 ELSE
2048 scf_env%iter_param = scf_env%mixing_store%alpha
2049 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Dav."
2050 END IF
2051
2052 my_check_moconv_only = .false.
2053 IF (PRESENT(check_moconv_only)) my_check_moconv_only = check_moconv_only
2054 do_prec = .false.
2055 IF (scf_env%block_davidson_env(1)%prec_type /= 0 .AND. &
2056 scf_env%iter_count >= scf_env%block_davidson_env(1)%first_prec) THEN
2057 do_prec = .true.
2058 END IF
2059
2060 nspins = SIZE(matrix_ks)
2061
2062 IF (do_prec .AND. (scf_env%iter_count == scf_env%block_davidson_env(1)%first_prec .OR. &
2063 modulo(scf_env%iter_count, scf_env%block_davidson_env(1)%niter_new_prec) == 0)) THEN
2064 CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
2065 prec_type=scf_env%block_davidson_env(1)%prec_type, nspins=nspins)
2066 CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
2067 scf_env%block_davidson_env(1)%prec_type, &
2068 scf_env%block_davidson_env(1)%solver_type, &
2069 scf_env%block_davidson_env(1)%energy_gap, nspins, &
2070 convert_to_dbcsr=scf_env%block_davidson_env(1)%use_sparse_mos, &
2071 full_mo_set=.true.)
2072 END IF
2073
2074 DO ispin = 1, nspins
2075 IF (scf_env%block_davidson_env(ispin)%use_sparse_mos) THEN
2076 IF (.NOT. do_prec) THEN
2077 CALL generate_extended_space_sparse(scf_env%block_davidson_env(ispin), mos(ispin), &
2078 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit)
2079 ELSE
2080 CALL generate_extended_space_sparse(scf_env%block_davidson_env(ispin), mos(ispin), &
2081 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit, &
2082 scf_env%ot_preconditioner(ispin)%preconditioner)
2083 END IF
2084
2085 ELSE
2086 IF (.NOT. do_prec) THEN
2087 CALL generate_extended_space(scf_env%block_davidson_env(ispin), mos(ispin), &
2088 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit)
2089 ELSE
2090 CALL generate_extended_space(scf_env%block_davidson_env(ispin), mos(ispin), &
2091 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit, &
2092 scf_env%ot_preconditioner(ispin)%preconditioner)
2093 END IF
2094 END IF
2095 END DO !ispin
2096
2097 IF (.NOT. scf_control%gce%do_gce) THEN
2098 CALL set_mo_occupation(mo_array=mos, &
2099 smear=scf_control%smear)
2100 ELSE
2101 CALL set_mo_occupation(mo_array=mos, &
2102 smear=scf_control%smear, &
2103 gce=scf_control%gce)
2104 END IF
2105
2106 DO ispin = 1, nspins
2107 ! does not yet handle k-points
2108 CALL calculate_density_matrix(mos(ispin), &
2109 scf_env%p_mix_new(ispin, 1)%matrix)
2110 END DO
2111
2112 IF (output_unit > 0) THEN
2113 WRITE (output_unit, "(T15,A/)") '<<<<<<<<< END DAVIDSON ITERATION <<<<<<<<<<'
2114 END IF
2115
2116 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
2117 "PRINT%DAVIDSON")
2118
2119 CALL timestop(handle)
2120
2121 END SUBROUTINE do_block_davidson_diag
2122
2123! **************************************************************************************************
2124!> \brief Kpoint diagonalization routine
2125!> Transforms matrices to kpoint, distributes kpoint groups, performs diagonalization
2126!> \param matrix_s Overlap matrices (RS indices, global)
2127!> \param kpoints Kpoint environment
2128!> \param fmwork full matrices distributed over all groups
2129!> \par History
2130!> 02.2026 created [JGH]
2131! **************************************************************************************************
2132 SUBROUTINE diag_kp_smat(matrix_s, kpoints, fmwork)
2133
2134 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s
2135 TYPE(kpoint_type), POINTER :: kpoints
2136 TYPE(cp_fm_type), DIMENSION(:) :: fmwork
2137
2138 CHARACTER(len=*), PARAMETER :: routinen = 'diag_kp_smat'
2139 COMPLEX(KIND=dp), PARAMETER :: cone = (1.0_dp, 0.0_dp), &
2140 czero = (0.0_dp, 0.0_dp)
2141
2142 COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:) :: ceig
2143 INTEGER :: handle, igroup, ik, ikp, indx, kplocal, &
2144 nao, nkp, nkp_groups
2145 INTEGER, DIMENSION(2) :: kp_range
2146 INTEGER, DIMENSION(:, :), POINTER :: kp_dist
2147 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
2148 LOGICAL :: my_kpgrp, use_real_wfn
2149 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues
2150 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
2151 TYPE(copy_info_type), ALLOCATABLE, DIMENSION(:, :) :: info
2152 TYPE(cp_cfm_type) :: csmat, cwork
2153 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_ao_fm_pools
2154 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
2155 TYPE(cp_fm_type) :: fmdummy, fmlocal, rsmat
2156 TYPE(dbcsr_type), POINTER :: cmatrix, rmatrix, tmpmat
2157 TYPE(kpoint_env_type), POINTER :: kp
2158 TYPE(mp_para_env_type), POINTER :: para_env
2159 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
2160 POINTER :: sab_nl
2161 TYPE(qs_matrix_pools_type), POINTER :: mpools
2162
2163 CALL timeset(routinen, handle)
2164
2165 NULLIFY (sab_nl)
2166 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp, use_real_wfn=use_real_wfn, kp_range=kp_range, &
2167 nkp_groups=nkp_groups, kp_dist=kp_dist, sab_nl=sab_nl, &
2168 cell_to_index=cell_to_index)
2169 cpassert(ASSOCIATED(sab_nl))
2170 kplocal = kp_range(2) - kp_range(1) + 1
2171
2172 ! allocate some work matrices
2173 ALLOCATE (rmatrix, cmatrix, tmpmat)
2174 CALL dbcsr_create(rmatrix, template=matrix_s(1, 1)%matrix, &
2175 matrix_type=dbcsr_type_symmetric)
2176 CALL dbcsr_create(cmatrix, template=matrix_s(1, 1)%matrix, &
2177 matrix_type=dbcsr_type_antisymmetric)
2178 CALL dbcsr_create(tmpmat, template=matrix_s(1, 1)%matrix, &
2179 matrix_type=dbcsr_type_no_symmetry)
2180 CALL cp_dbcsr_alloc_block_from_nbl(rmatrix, sab_nl)
2181 CALL cp_dbcsr_alloc_block_from_nbl(cmatrix, sab_nl)
2182
2183 ! fm pools to be used within a kpoint group
2184 CALL get_kpoint_info(kpoints, mpools=mpools)
2185 CALL mpools_get(mpools, ao_ao_fm_pools=ao_ao_fm_pools)
2186
2187 CALL fm_pool_create_fm(ao_ao_fm_pools(1)%pool, fmlocal)
2188 CALL cp_fm_get_info(fmlocal, matrix_struct=matrix_struct)
2189
2190 IF (use_real_wfn) THEN
2191 CALL cp_fm_create(rsmat, matrix_struct)
2192 ELSE
2193 CALL cp_cfm_create(csmat, matrix_struct)
2194 CALL cp_cfm_create(cwork, matrix_struct)
2195 END IF
2196
2197 CALL cp_fm_get_info(fmwork(1), nrow_global=nao)
2198 ALLOCATE (eigenvalues(nao), ceig(nao))
2199
2200 para_env => kpoints%blacs_env_all%para_env
2201 ALLOCATE (info(kplocal*nkp_groups, 2))
2202
2203 ! Setup and start all the communication
2204 indx = 0
2205 DO ikp = 1, kplocal
2206 DO igroup = 1, nkp_groups
2207 ! number of current kpoint
2208 ik = kp_dist(1, igroup) + ikp - 1
2209 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
2210 indx = indx + 1
2211 IF (use_real_wfn) THEN
2212 CALL dbcsr_set(rmatrix, 0.0_dp)
2213 CALL rskp_transform(rmatrix=rmatrix, rsmat=matrix_s, ispin=1, &
2214 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
2215 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
2216 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1))
2217 ELSE
2218 CALL dbcsr_set(rmatrix, 0.0_dp)
2219 CALL dbcsr_set(cmatrix, 0.0_dp)
2220 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=matrix_s, ispin=1, &
2221 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
2222 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
2223 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1))
2224 CALL dbcsr_desymmetrize(cmatrix, tmpmat)
2225 CALL copy_dbcsr_to_fm(tmpmat, fmwork(2))
2226 END IF
2227 ! transfer to kpoint group
2228 ! redistribution of matrices, new blacs environment
2229 ! fmwork -> fmlocal -> rsmat/csmat
2230 IF (use_real_wfn) THEN
2231 IF (my_kpgrp) THEN
2232 CALL cp_fm_start_copy_general(fmwork(1), rsmat, para_env, info(indx, 1))
2233 ELSE
2234 CALL cp_fm_start_copy_general(fmwork(1), fmdummy, para_env, info(indx, 1))
2235 END IF
2236 ELSE
2237 IF (my_kpgrp) THEN
2238 CALL cp_fm_start_copy_general(fmwork(1), fmlocal, para_env, info(indx, 1))
2239 CALL cp_fm_start_copy_general(fmwork(2), fmlocal, para_env, info(indx, 2))
2240 ELSE
2241 CALL cp_fm_start_copy_general(fmwork(1), fmdummy, para_env, info(indx, 1))
2242 CALL cp_fm_start_copy_general(fmwork(2), fmdummy, para_env, info(indx, 2))
2243 END IF
2244 END IF
2245 END DO
2246 END DO
2247
2248 ! Finish communication then diagonalise in each group
2249 indx = 0
2250 DO ikp = 1, kplocal
2251 DO igroup = 1, nkp_groups
2252 ! number of current kpoint
2253 ik = kp_dist(1, igroup) + ikp - 1
2254 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
2255 indx = indx + 1
2256 IF (my_kpgrp) THEN
2257 IF (use_real_wfn) THEN
2258 CALL cp_fm_finish_copy_general(rsmat, info(indx, 1))
2259 ELSE
2260 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 1))
2261 CALL cp_cfm_scale_and_add_fm(z_zero, csmat, z_one, fmlocal)
2262 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 2))
2263 CALL cp_cfm_scale_and_add_fm(z_one, csmat, gaussi, fmlocal)
2264 END IF
2265 END IF
2266 END DO
2267
2268 ! Each kpoint group has now information on a kpoint to be diagonalized
2269 ! Eigensolver Hermite or Symmetric
2270 kp => kpoints%kp_env(ikp)%kpoint_env
2271 IF (use_real_wfn) THEN
2272 CALL choose_eigv_solver(rsmat, fmlocal, eigenvalues)
2273 ELSE
2274 CALL cp_cfm_heevd(csmat, cwork, eigenvalues)
2275 END IF
2276 cpassert(all(eigenvalues(1:nao) >= 0.0_dp))
2277 IF (use_real_wfn) THEN
2278 CALL cp_fm_release(kp%shalf)
2279 CALL cp_fm_create(kp%shalf, matrix_struct)
2280 eigenvalues(1:nao) = sqrt(eigenvalues(1:nao))
2281 CALL cp_fm_to_fm(fmlocal, rsmat)
2282 CALL cp_fm_column_scale(rsmat, eigenvalues)
2283 CALL parallel_gemm("N", "T", nao, nao, nao, 1.0_dp, rsmat, fmlocal, &
2284 0.0_dp, kp%shalf)
2285 ELSE
2286 CALL cp_cfm_release(kp%cshalf)
2287 CALL cp_cfm_create(kp%cshalf, matrix_struct)
2288 ceig(1:nao) = sqrt(eigenvalues(1:nao))
2289 CALL cp_cfm_to_cfm(cwork, csmat)
2290 CALL cp_cfm_column_scale(csmat, ceig)
2291 CALL parallel_gemm("N", "C", nao, nao, nao, cone, csmat, cwork, &
2292 czero, kp%cshalf)
2293 END IF
2294 END DO
2295
2296 ! Clean up communication
2297 indx = 0
2298 DO ikp = 1, kplocal
2299 DO igroup = 1, nkp_groups
2300 ! number of current kpoint
2301 ik = kp_dist(1, igroup) + ikp - 1
2302 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
2303 indx = indx + 1
2304 IF (use_real_wfn) THEN
2305 CALL cp_fm_cleanup_copy_general(info(indx, 1))
2306 ELSE
2307 CALL cp_fm_cleanup_copy_general(info(indx, 1))
2308 CALL cp_fm_cleanup_copy_general(info(indx, 2))
2309 END IF
2310 END DO
2311 END DO
2312
2313 ! All done
2314 DEALLOCATE (info)
2315 DEALLOCATE (eigenvalues, ceig)
2316
2317 CALL dbcsr_deallocate_matrix(rmatrix)
2318 CALL dbcsr_deallocate_matrix(cmatrix)
2319 CALL dbcsr_deallocate_matrix(tmpmat)
2320
2321 IF (use_real_wfn) THEN
2322 CALL cp_fm_release(rsmat)
2323 ELSE
2324 CALL cp_cfm_release(csmat)
2325 CALL cp_cfm_release(cwork)
2326 END IF
2327 CALL fm_pool_give_back_fm(ao_ao_fm_pools(1)%pool, fmlocal)
2328
2329 CALL timestop(handle)
2330
2331 END SUBROUTINE diag_kp_smat
2332
2333END MODULE qs_scf_diagonalization
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:125
cp_cfm_types::cp_cfm_to_cfm
Definition cp_cfm_types.F:56
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:83
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
qs_density_matrices::calculate_density_matrix
Definition qs_density_matrices.F:58
qs_mo_methods::calculate_subspace_eigenvalues
Definition qs_mo_methods.F:68
qs_mo_occupation::set_mo_occupation
Definition qs_mo_occupation.F:50
qs_scf_methods::combine_ks_matrices
Definition qs_scf_methods.F:72
cp_array_utils
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Definition cp_array_utils.F:18
cp_cfm_basic_linalg
Basic linear algebra operations for complex full matrices.
Definition cp_cfm_basic_linalg.F:16
cp_cfm_basic_linalg::cp_cfm_scale_and_add
subroutine, public cp_cfm_scale_and_add(alpha, matrix_a, beta, matrix_b)
Scale and add two BLACS matrices (a = alpha*a + beta*b).
Definition cp_cfm_basic_linalg.F:240
cp_cfm_basic_linalg::cp_cfm_scale_and_add_fm
subroutine, public cp_cfm_scale_and_add_fm(alpha, matrix_a, beta, matrix_b)
Scale and add two BLACS matrices (a = alpha*a + beta*b). where b is a real matrix (adapted from cp_cf...
Definition cp_cfm_basic_linalg.F:349
cp_cfm_basic_linalg::cp_cfm_column_scale
subroutine, public cp_cfm_column_scale(matrix_a, scaling)
Scales columns of the full matrix by corresponding factors.
Definition cp_cfm_basic_linalg.F:629
cp_cfm_diag
used for collecting diagonalization schemes available for cp_cfm_type
Definition cp_cfm_diag.F:14
cp_cfm_diag::cp_cfm_geeig
subroutine, public cp_cfm_geeig(amatrix, bmatrix, eigenvectors, eigenvalues, work)
General Eigenvalue Problem AX = BXE Single option version: Cholesky decomposition of B.
Definition cp_cfm_diag.F:309
cp_cfm_diag::cp_cfm_heevd
subroutine, public cp_cfm_heevd(matrix, eigenvectors, eigenvalues)
Perform a diagonalisation of a complex matrix.
Definition cp_cfm_diag.F:74
cp_cfm_diag::cp_cfm_geeig_canon
subroutine, public cp_cfm_geeig_canon(amatrix, bmatrix, eigenvectors, eigenvalues, work, epseig)
General Eigenvalue Problem AX = BXE Use canonical orthogonalization.
Definition cp_cfm_diag.F:534
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:182
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:125
cp_cfm_types::cp_cfm_set_all
subroutine, public cp_cfm_set_all(matrix, alpha, beta)
Set all elements of the full matrix to alpha. Besides, set all diagonal matrix elements to beta (if g...
Definition cp_cfm_types.F:202
cp_cfm_types::cp_cfm_to_fm
subroutine, public cp_cfm_to_fm(msource, mtargetr, mtargeti)
Copy real and imaginary parts of a complex full matrix into separate real-value full matrices.
Definition cp_cfm_types.F:788
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_deallocate_matrix
subroutine, public dbcsr_deallocate_matrix(matrix)
...
Definition cp_dbcsr_api.F:235
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_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1203
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_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:548
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:212
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:111
cp_fm_basic_linalg
Basic linear algebra operations for full matrices.
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_column_scale
subroutine, public cp_fm_column_scale(matrixa, scaling)
scales column i of matrix a with scaling(i)
Definition cp_fm_basic_linalg.F:1690
cp_fm_basic_linalg::cp_fm_uplo_to_full
subroutine, public cp_fm_uplo_to_full(matrix, work, uplo)
given a triangular matrix according to uplo, computes the corresponding full matrix
Definition cp_fm_basic_linalg.F:1584
cp_fm_basic_linalg::cp_fm_symm
subroutine, public cp_fm_symm(side, uplo, m, n, alpha, matrix_a, matrix_b, beta, matrix_c)
computes matrix_c = beta * matrix_c + alpha * matrix_a * matrix_b computes matrix_c = beta * matrix_c...
Definition cp_fm_basic_linalg.F:568
cp_fm_cholesky
various cholesky decomposition related routines
Definition cp_fm_cholesky.F:14
cp_fm_cholesky::cp_fm_cholesky_restore
subroutine, public cp_fm_cholesky_restore(fm_matrix, neig, fm_matrixb, fm_matrixout, op, pos, transa)
apply Cholesky decomposition op can be "SOLVE" (out = U^-1 * in) or "MULTIPLY" (out = U * in) pos can...
Definition cp_fm_cholesky.F:313
cp_fm_cholesky::cp_fm_cholesky_reduce
subroutine, public cp_fm_cholesky_reduce(matrix, matrixb, itype)
reduce a matrix pencil A,B to normal form B has to be cholesky decomposed with cp_fm_cholesky_decompo...
Definition cp_fm_cholesky.F:255
cp_fm_diag
used for collecting some of the diagonalization schemes available for cp_fm_type. cp_fm_power also mo...
Definition cp_fm_diag.F:17
cp_fm_diag::fm_diag_type_cusolver
integer, parameter, public fm_diag_type_cusolver
Definition cp_fm_diag.F:106
cp_fm_diag::direct_generalized_diagonalization
logical, save, public direct_generalized_diagonalization
Definition cp_fm_diag.F:100
cp_fm_diag::cp_fm_geeig
subroutine, public cp_fm_geeig(amatrix, bmatrix, eigenvectors, eigenvalues, work)
General Eigenvalue Problem AX = BXE. Use cuSOLVERMp directly when requested and large enough; otherwi...
Definition cp_fm_diag.F:1486
cp_fm_diag::choose_eigv_solver
subroutine, public choose_eigv_solver(matrix, eigenvectors, eigenvalues, info)
Choose the Eigensolver depending on which library is available ELPA seems to be unstable for small sy...
Definition cp_fm_diag.F:245
cp_fm_diag::diag_type
integer, save, public diag_type
Definition cp_fm_diag.F:88
cp_fm_diag::cusolver_n_min
integer, parameter, public cusolver_n_min
Definition cp_fm_diag.F:94
cp_fm_diag::cp_fm_geeig_canon
subroutine, public cp_fm_geeig_canon(amatrix, bmatrix, eigenvectors, eigenvalues, work, epseig)
General Eigenvalue Problem AX = BXE Use canonical diagonalization : U*s**(-1/2)
Definition cp_fm_diag.F:1699
cp_fm_pool_types
pool for for elements that are retained and released
Definition cp_fm_pool_types.F:14
cp_fm_pool_types::fm_pool_create_fm
subroutine, public fm_pool_create_fm(pool, element, name)
returns an element, allocating it if none is in the pool
Definition cp_fm_pool_types.F:185
cp_fm_pool_types::fm_pool_give_back_fm
subroutine, public fm_pool_give_back_fm(pool, element)
returns the element to the pool
Definition cp_fm_pool_types.F:224
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_start_copy_general
subroutine, public cp_fm_start_copy_general(source, destination, para_env, info)
Initiates the copy operation: get distribution data, post MPI isend and irecvs.
Definition cp_fm_types.F:1548
cp_fm_types::cp_fm_cleanup_copy_general
subroutine, public cp_fm_cleanup_copy_general(info)
Completes the copy operation: wait for comms clean up MPI state.
Definition cp_fm_types.F:1922
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1037
cp_fm_types::cp_fm_add_to_element
subroutine, public cp_fm_add_to_element(matrix, irow_global, icol_global, alpha)
...
Definition cp_fm_types.F:2067
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
cp_fm_types::cp_fm_finish_copy_general
subroutine, public cp_fm_finish_copy_general(destination, info)
Completes the copy operation: wait for comms, unpack, clean up MPI state.
Definition cp_fm_types.F:1858
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_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_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1067
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::core_guess
integer, parameter, public core_guess
Definition input_constants.F:208
input_constants::cholesky_restore
integer, parameter, public cholesky_restore
Definition input_constants.F:202
input_constants::cholesky_dbcsr
integer, parameter, public cholesky_dbcsr
Definition input_constants.F:202
input_constants::cholesky_off
integer, parameter, public cholesky_off
Definition input_constants.F:202
input_constants::cholesky_reduce
integer, parameter, public cholesky_reduce
Definition input_constants.F:202
input_constants::high_spin_roks
integer, parameter, public high_spin_roks
Definition input_constants.F:810
input_constants::cholesky_inverse
integer, parameter, public cholesky_inverse
Definition input_constants.F:202
input_constants::general_roks
integer, parameter, public general_roks
Definition input_constants.F:810
input_constants::restart_guess
integer, parameter, public restart_guess
Definition input_constants.F:208
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::kpoint_density_transform
subroutine, public kpoint_density_transform(kpoint, denmat, wtype, tempmat, sab_nl, fmwork, for_aux_fit, pmat_ext, overlap_rs)
generate real space density matrices in DBCSR format
Definition kpoint_methods.F:1768
kpoint_methods::rskp_transform
subroutine, public rskp_transform(rmatrix, cmatrix, rsmat, ispin, xkp, cell_to_index, sab_nl, is_complex, rs_sign)
Transformation of real space matrices to a kpoint.
Definition kpoint_methods.F:1139
kpoint_methods::kpoint_density_matrices
subroutine, public kpoint_density_matrices(kpoint, energy_weighted, for_aux_fit)
Calculate kpoint density matrices (rho(k), owned by kpoint groups)
Definition kpoint_methods.F:1490
kpoint_methods::kpoint_set_mo_occupation
subroutine, public kpoint_set_mo_occupation(kpoint, smear, probe)
Given the eigenvalues of all kpoints, calculates the occupation numbers.
Definition kpoint_methods.F:1239
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method, gamma_centered)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:529
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:124
machine::m_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition machine.F:141
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::z_one
complex(kind=dp), parameter, public z_one
Definition mathconstants.F:143
mathconstants::gaussi
complex(kind=dp), parameter, public gaussi
Definition mathconstants.F:142
mathconstants::z_zero
complex(kind=dp), parameter, public z_zero
Definition mathconstants.F:143
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
preconditioner
computes preconditioners, and implements methods to apply them currently used in qs_ot
Definition preconditioner.F:15
preconditioner::restart_preconditioner
subroutine, public restart_preconditioner(qs_env, preconditioner, prec_type, nspins)
Allows for a restart of the preconditioner depending on the method it purges all arrays or keeps them...
Definition preconditioner.F:244
preconditioner::prepare_preconditioner
subroutine, public prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, ot_preconditioner, prec_type, solver_type, energy_gap, nspins, has_unit_metric, convert_to_dbcsr, chol_type, full_mo_set)
...
Definition preconditioner.F:309
qs_density_matrices
collects routines that calculate density matrices
Definition qs_density_matrices.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_diis
Apply the direct inversion in the iterative subspace (DIIS) of Pulay in the framework of an SCF itera...
Definition qs_diis.F:21
qs_diis::qs_diis_b_info_kp
subroutine, public qs_diis_b_info_kp(diis_buffer, ib, nb)
Update info about the current buffer step ib and the current number of buffers nb.
Definition qs_diis.F:989
qs_diis::qs_diis_b_calc_err_kp
subroutine, public qs_diis_b_calc_err_kp(diis_buffer, ib, mos, kc, sc, ispin, ikp, nkp_local, scf_section)
Calculate and store the error for a given k-point.
Definition qs_diis.F:1013
qs_diis::qs_diis_b_step_kp
subroutine, public qs_diis_b_step_kp(diis_buffer, coeffs, ib, nb, delta, error_max, diis_step, eps_diis, nspin, nkp, nkp_local, nmixing, scf_section, para_env)
Update the SCF DIIS buffer, and if appropriate does a diis step, for k-points.
Definition qs_diis.F:1100
qs_diis::qs_diis_b_step
subroutine, public qs_diis_b_step(diis_buffer, mo_array, kc, sc, delta, error_max, diis_step, eps_diis, nmixing, s_matrix, scf_section, roks)
Update the SCF DIIS buffer, and if appropriate does a diis step.
Definition qs_diis.F:230
qs_energy_types
Definition qs_energy_types.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:72
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:1329
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_matrix_pools
wrapper for the pools of matrixes
Definition qs_matrix_pools.F:14
qs_matrix_pools::mpools_get
subroutine, public mpools_get(mpools, ao_mo_fm_pools, ao_ao_fm_pools, mo_mo_fm_pools, ao_mosub_fm_pools, mosub_mosub_fm_pools, maxao_maxmo_fm_pool, maxao_maxao_fm_pool, maxmo_maxmo_fm_pool)
returns various attributes of the mpools (notably the pools contained in it)
Definition qs_matrix_pools.F:139
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_mixing_utils::self_consistency_check
subroutine, public self_consistency_check(rho_ao, p_delta, para_env, p_out, delta)
...
Definition qs_mixing_utils.F:63
qs_mo_methods
collects routines that perform operations directly related to MOs
Definition qs_mo_methods.F:14
qs_mo_occupation
Set occupation of molecular orbitals.
Definition qs_mo_occupation.F:15
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:401
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_ot_eigensolver
an eigen-space solver for the generalised symmetric eigenvalue problem for sparse matrices,...
Definition qs_ot_eigensolver.F:13
qs_ot_eigensolver::ot_eigensolver
subroutine, public ot_eigensolver(matrix_h, matrix_s, matrix_orthogonal_space_fm, matrix_c_fm, preconditioner, eps_gradient, iter_max, size_ortho_space, silent, ot_settings)
...
Definition qs_ot_eigensolver.F:74
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_scf_block_davidson
module that contains the algorithms to perform an iterative diagonalization by the block-Davidson app...
Definition qs_scf_block_davidson.F:18
qs_scf_block_davidson::generate_extended_space_sparse
subroutine, public generate_extended_space_sparse(bdav_env, mo_set, matrix_h, matrix_s, output_unit, preconditioner)
...
Definition qs_scf_block_davidson.F:479
qs_scf_block_davidson::generate_extended_space
subroutine, public generate_extended_space(bdav_env, mo_set, matrix_h, matrix_s, output_unit, preconditioner)
...
Definition qs_scf_block_davidson.F:83
qs_scf_diagonalization
Different diagonalization schemes that can be used for the iterative solution of the eigenvalue probl...
Definition qs_scf_diagonalization.F:15
qs_scf_diagonalization::general_eigenproblem
subroutine, public general_eigenproblem(scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step)
the inner loop of scf, specific to diagonalization with S matrix basically, in goes the ks matrix out...
Definition qs_scf_diagonalization.F:164
qs_scf_diagonalization::diag_subspace_allocate
subroutine, public diag_subspace_allocate(subspace_env, qs_env, mos)
...
Definition qs_scf_diagonalization.F:1262
qs_scf_diagonalization::do_ot_diag
subroutine, public do_ot_diag(scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step)
the inner loop of scf, specific to iterative diagonalization using OT with S matrix; basically,...
Definition qs_scf_diagonalization.F:1434
qs_scf_diagonalization::do_block_davidson_diag
subroutine, public do_block_davidson_diag(qs_env, scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, check_moconv_only)
iterative diagonalization using the block davidson space approach
Definition qs_scf_diagonalization.F:2020
qs_scf_diagonalization::do_roks_diag
subroutine, public do_roks_diag(scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step, orthogonal_basis)
Solve a set restricted open Kohn-Sham (ROKS) equations based on the alpha and beta Kohn-Sham matrices...
Definition qs_scf_diagonalization.F:1540
qs_scf_diagonalization::diag_kp_basic
subroutine, public diag_kp_basic(matrix_ks, matrix_s, kpoints, fmwork)
Kpoint diagonalization routine Transforms matrices to kpoint, distributes kpoint groups,...
Definition qs_scf_diagonalization.F:800
qs_scf_diagonalization::do_scf_diag_subspace
subroutine, public do_scf_diag_subspace(qs_env, scf_env, subspace_env, mos, rho, ks_env, scf_section, scf_control)
inner loop within MOS subspace, to refine occupation and density, before next diagonalization of the ...
Definition qs_scf_diagonalization.F:1048
qs_scf_diagonalization::do_block_krylov_diag
subroutine, public do_block_krylov_diag(scf_env, mos, matrix_ks, scf_control, scf_section, check_moconv_only)
iterative diagonalization using the block Krylov-space approach
Definition qs_scf_diagonalization.F:1814
qs_scf_diagonalization::do_special_diag
subroutine, public do_special_diag(scf_env, mos, matrix_ks, scf_control, scf_section, diis_step)
the inner loop of scf, specific to diagonalization without S matrix basically, in goes the ks matrix ...
Definition qs_scf_diagonalization.F:1332
qs_scf_diagonalization::do_general_diag
subroutine, public do_general_diag(scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step, probe)
...
Definition qs_scf_diagonalization.F:376
qs_scf_diagonalization::do_general_diag_kp
subroutine, public do_general_diag_kp(matrix_ks, matrix_s, kpoints, scf_env, scf_control, update_p, diis_step, diis_error, qs_env, probe)
Kpoint diagonalization routine Transforms matrices to kpoint, distributes kpoint groups,...
Definition qs_scf_diagonalization.F:446
qs_scf_diagonalization::diag_kp_smat
subroutine, public diag_kp_smat(matrix_s, kpoints, fmwork)
Kpoint diagonalization routine Transforms matrices to kpoint, distributes kpoint groups,...
Definition qs_scf_diagonalization.F:2133
qs_scf_lanczos
module that contains the algorithms to perform an iterative diagonalization by the block-Lanczos appr...
Definition qs_scf_lanczos.F:15
qs_scf_lanczos::lanczos_refinement
subroutine, public lanczos_refinement(krylov_space, ks, c0, c1, eval, nao, eps_iter, ispin, check_moconv_only)
lanczos refinement by blocks of non-converged MOs
Definition qs_scf_lanczos.F:184
qs_scf_lanczos::lanczos_refinement_2v
subroutine, public lanczos_refinement_2v(krylov_space, ks, c0, c1, eval, nao, eps_iter, ispin, check_moconv_only)
...
Definition qs_scf_lanczos.F:519
qs_scf_methods
groups fairly general SCF methods, so that modules other than qs_scf can use them too split off from ...
Definition qs_scf_methods.F:19
qs_scf_methods::eigensolver_simple
subroutine, public eigensolver_simple(matrix_ks, mo_set, work, do_level_shift, level_shift, use_jacobi, jacobi_threshold)
...
Definition qs_scf_methods.F:474
qs_scf_methods::eigensolver_dbcsr
subroutine, public eigensolver_dbcsr(matrix_ks, matrix_ks_fm, mo_set, ortho_dbcsr, ksbuf1, ksbuf2)
...
Definition qs_scf_methods.F:312
qs_scf_methods::scf_env_density_mixing
subroutine, public scf_env_density_mixing(p_mix_new, mixing_store, rho_ao, para_env, iter_delta, iter_count, diis, invert)
perform (if requested) a density mixing
Definition qs_scf_methods.F:96
qs_scf_methods::eigensolver
subroutine, public eigensolver(matrix_ks_fm, mo_set, ortho, work, cholesky_method, do_level_shift, level_shift, matrix_u_fm, use_jacobi)
Diagonalise the Kohn-Sham matrix to get a new set of MO eigen- vectors and MO eigenvalues....
Definition qs_scf_methods.F:167
qs_scf_methods::eigensolver_symm
subroutine, public eigensolver_symm(matrix_ks_fm, mo_set, ortho, work, do_level_shift, level_shift, matrix_u_fm, use_jacobi, jacobi_threshold, ortho_red, work_red, matrix_ks_fm_red, matrix_u_fm_red)
...
Definition qs_scf_methods.F:378
qs_scf_methods::eigensolver_generalized
subroutine, public eigensolver_generalized(matrix_ks_fm, matrix_s, mo_set, work)
Solve the generalized eigenvalue problem using cusolverMpSygvd.
Definition qs_scf_methods.F:265
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
cp_array_utils::cp_1d_r_p_type
represent a pointer to a 1d array
Definition cp_array_utils.F:99
cp_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:69
cp_control_types::dft_control_type
Definition cp_control_types.F:751
cp_control_types::hairy_probes_type
Definition cp_control_types.F:48
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_pool_types::cp_fm_pool_p_type
to create arrays of pools
Definition cp_fm_pool_types.F:70
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::copy_info_type
Stores the state of a copy between cp_fm_start_copy_general and cp_fm_finish_copy_general.
Definition cp_fm_types.F:138
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
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
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_env_type
Keeps information about a specific k-point.
Definition kpoint_types.F:83
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:175
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
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_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_matrix_pools::qs_matrix_pools_type
container for the pools of matrixes used by qs
Definition qs_matrix_pools.F:66
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
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_scf_types::qs_scf_env_type
Definition qs_scf_types.F:97
qs_scf_types::subspace_env_type
Definition qs_scf_types.F:84
scf_control_types::scf_control_type
Definition scf_control_types.F:126