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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 CALL set_mo_occupation(mo_array=mos, &
408 smear=scf_control%smear)
409 END IF
410 END IF
411
412 DO ispin = 1, nspin
413 CALL calculate_density_matrix(mos(ispin), &
414 scf_env%p_mix_new(ispin, 1)%matrix)
415 END DO
416
417 END SUBROUTINE do_general_diag
418
419! **************************************************************************************************
420!> \brief Kpoint diagonalization routine
421!> Transforms matrices to kpoint, distributes kpoint groups, performs
422!> general diagonalization (no storgae of overlap decomposition), stores
423!> MOs, calculates occupation numbers, calculates density matrices
424!> in kpoint representation, transforms density matrices to real space
425!> \param matrix_ks Kohn-sham matrices (RS indices, global)
426!> \param matrix_s Overlap matrices (RS indices, global)
427!> \param kpoints Kpoint environment
428!> \param scf_env SCF environment
429!> \param scf_control SCF control variables
430!> \param update_p ...
431!> \param diis_step ...
432!> \param diis_error ...
433!> \param qs_env ...
434!> \param probe ...
435!> \par History
436!> 08.2014 created [JGH]
437! **************************************************************************************************
438 SUBROUTINE do_general_diag_kp(matrix_ks, matrix_s, kpoints, scf_env, scf_control, update_p, &
439 diis_step, diis_error, qs_env, probe)
440
441 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
442 TYPE(kpoint_type), POINTER :: kpoints
443 TYPE(qs_scf_env_type), POINTER :: scf_env
444 TYPE(scf_control_type), POINTER :: scf_control
445 LOGICAL, INTENT(IN) :: update_p
446 LOGICAL, INTENT(INOUT) :: diis_step
447 REAL(dp), INTENT(INOUT), OPTIONAL :: diis_error
448 TYPE(qs_environment_type), OPTIONAL, POINTER :: qs_env
449 TYPE(hairy_probes_type), DIMENSION(:), OPTIONAL, &
450 POINTER :: probe
451
452 CHARACTER(len=*), PARAMETER :: routinen = 'do_general_diag_kp'
453
454 COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:) :: coeffs
455 INTEGER :: handle, ib, igroup, ik, ikp, indx, &
456 ispin, jb, kplocal, nb, nkp, &
457 nkp_groups, nspin
458 INTEGER, DIMENSION(2) :: kp_range
459 INTEGER, DIMENSION(:, :), POINTER :: kp_dist
460 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
461 LOGICAL :: do_diis, my_kpgrp, use_real_wfn
462 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
463 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
464 TYPE(copy_info_type), ALLOCATABLE, DIMENSION(:, :) :: info
465 TYPE(cp_cfm_type) :: cksmat, cmos, csmat, cwork
466 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_ao_fm_pools
467 TYPE(cp_fm_struct_type), POINTER :: matrix_struct, mo_struct
468 TYPE(cp_fm_type) :: fmdummy, fmlocal, rksmat, rsmat
469 TYPE(cp_fm_type), DIMENSION(:), POINTER :: fmwork
470 TYPE(cp_fm_type), POINTER :: imos, mo_coeff, rmos
471 TYPE(dbcsr_type), POINTER :: cmatrix, rmatrix, tmpmat
472 TYPE(kpoint_env_type), POINTER :: kp
473 TYPE(mp_para_env_type), POINTER :: para_env, para_env_global
474 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
475 POINTER :: sab_nl
476 TYPE(qs_matrix_pools_type), POINTER :: mpools
477 TYPE(section_vals_type), POINTER :: scf_section
478
479 CALL timeset(routinen, handle)
480
481 NULLIFY (sab_nl)
482 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp, use_real_wfn=use_real_wfn, kp_range=kp_range, &
483 nkp_groups=nkp_groups, kp_dist=kp_dist, sab_nl=sab_nl, &
484 cell_to_index=cell_to_index)
485 cpassert(ASSOCIATED(sab_nl))
486 kplocal = kp_range(2) - kp_range(1) + 1
487
488 !Whether we use DIIS for k-points
489 do_diis = .false.
490 IF (scf_env%iter_count > 1 .AND. .NOT. scf_env%skip_diis .AND. .NOT. use_real_wfn &
491 .AND. PRESENT(diis_error) .AND. PRESENT(qs_env)) do_diis = .true.
492
493 ! allocate some work matrices
494 ALLOCATE (rmatrix, cmatrix, tmpmat)
495 CALL dbcsr_create(rmatrix, template=matrix_ks(1, 1)%matrix, &
496 matrix_type=dbcsr_type_symmetric)
497 CALL dbcsr_create(cmatrix, template=matrix_ks(1, 1)%matrix, &
498 matrix_type=dbcsr_type_antisymmetric)
499 CALL dbcsr_create(tmpmat, template=matrix_ks(1, 1)%matrix, &
500 matrix_type=dbcsr_type_no_symmetry)
501 CALL cp_dbcsr_alloc_block_from_nbl(rmatrix, sab_nl)
502 CALL cp_dbcsr_alloc_block_from_nbl(cmatrix, sab_nl)
503
504 fmwork => scf_env%scf_work1
505
506 ! fm pools to be used within a kpoint group
507 CALL get_kpoint_info(kpoints, mpools=mpools)
508 CALL mpools_get(mpools, ao_ao_fm_pools=ao_ao_fm_pools)
509
510 CALL fm_pool_create_fm(ao_ao_fm_pools(1)%pool, fmlocal)
511 CALL cp_fm_get_info(fmlocal, matrix_struct=matrix_struct)
512
513 IF (use_real_wfn) THEN
514 CALL cp_fm_create(rksmat, matrix_struct)
515 CALL cp_fm_create(rsmat, matrix_struct)
516 ELSE
517 CALL cp_cfm_create(cksmat, matrix_struct)
518 CALL cp_cfm_create(csmat, matrix_struct)
519 CALL cp_cfm_create(cwork, matrix_struct)
520 kp => kpoints%kp_env(1)%kpoint_env
521 CALL get_mo_set(kp%mos(1, 1), mo_coeff=mo_coeff)
522 CALL cp_fm_get_info(mo_coeff, matrix_struct=mo_struct)
523 CALL cp_cfm_create(cmos, mo_struct)
524 END IF
525
526 para_env => kpoints%blacs_env_all%para_env
527 nspin = SIZE(matrix_ks, 1)
528 ALLOCATE (info(kplocal*nspin*nkp_groups, 4))
529
530 ! Setup and start all the communication
531 indx = 0
532 DO ikp = 1, kplocal
533 DO ispin = 1, nspin
534 DO igroup = 1, nkp_groups
535 ! number of current kpoint
536 ik = kp_dist(1, igroup) + ikp - 1
537 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
538 indx = indx + 1
539 IF (use_real_wfn) THEN
540 ! FT of matrices KS and S, then transfer to FM type
541 CALL dbcsr_set(rmatrix, 0.0_dp)
542 CALL rskp_transform(rmatrix=rmatrix, rsmat=matrix_ks, ispin=ispin, &
543 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
544 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
545 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1))
546 ! s matrix is not spin dependent
547 CALL dbcsr_set(rmatrix, 0.0_dp)
548 CALL rskp_transform(rmatrix=rmatrix, rsmat=matrix_s, ispin=1, &
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(3))
552 ELSE
553 ! FT of matrices KS and S, then transfer to FM type
554 CALL dbcsr_set(rmatrix, 0.0_dp)
555 CALL dbcsr_set(cmatrix, 0.0_dp)
556 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=matrix_ks, ispin=ispin, &
557 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
558 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
559 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1))
560 CALL dbcsr_desymmetrize(cmatrix, tmpmat)
561 CALL copy_dbcsr_to_fm(tmpmat, fmwork(2))
562 ! s matrix is not spin dependent, double the work
563 CALL dbcsr_set(rmatrix, 0.0_dp)
564 CALL dbcsr_set(cmatrix, 0.0_dp)
565 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=matrix_s, ispin=1, &
566 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
567 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
568 CALL copy_dbcsr_to_fm(tmpmat, fmwork(3))
569 CALL dbcsr_desymmetrize(cmatrix, tmpmat)
570 CALL copy_dbcsr_to_fm(tmpmat, fmwork(4))
571 END IF
572 ! transfer to kpoint group
573 ! redistribution of matrices, new blacs environment
574 ! fmwork -> fmlocal -> rksmat/cksmat
575 ! fmwork -> fmlocal -> rsmat/csmat
576 IF (use_real_wfn) THEN
577 IF (my_kpgrp) THEN
578 CALL cp_fm_start_copy_general(fmwork(1), rksmat, para_env, info(indx, 1))
579 CALL cp_fm_start_copy_general(fmwork(3), rsmat, para_env, info(indx, 2))
580 ELSE
581 CALL cp_fm_start_copy_general(fmwork(1), fmdummy, para_env, info(indx, 1))
582 CALL cp_fm_start_copy_general(fmwork(3), fmdummy, para_env, info(indx, 2))
583 END IF
584 ELSE
585 IF (my_kpgrp) THEN
586 CALL cp_fm_start_copy_general(fmwork(1), fmlocal, para_env, info(indx, 1))
587 CALL cp_fm_start_copy_general(fmwork(2), fmlocal, para_env, info(indx, 2))
588 CALL cp_fm_start_copy_general(fmwork(3), fmlocal, para_env, info(indx, 3))
589 CALL cp_fm_start_copy_general(fmwork(4), fmlocal, para_env, info(indx, 4))
590 ELSE
591 CALL cp_fm_start_copy_general(fmwork(1), fmdummy, para_env, info(indx, 1))
592 CALL cp_fm_start_copy_general(fmwork(2), fmdummy, para_env, info(indx, 2))
593 CALL cp_fm_start_copy_general(fmwork(3), fmdummy, para_env, info(indx, 3))
594 CALL cp_fm_start_copy_general(fmwork(4), fmdummy, para_env, info(indx, 4))
595 END IF
596 END IF
597 END DO
598 END DO
599 END DO
600
601 ! Finish communication then diagonalise in each group
602 IF (do_diis) THEN
603 CALL get_qs_env(qs_env, para_env=para_env_global)
604 scf_section => section_vals_get_subs_vals(qs_env%input, "DFT%SCF")
605 CALL qs_diis_b_info_kp(kpoints%scf_diis_buffer, ib, nb)
606 indx = 0
607 DO ikp = 1, kplocal
608 DO ispin = 1, nspin
609 DO igroup = 1, nkp_groups
610 ! number of current kpoint
611 ik = kp_dist(1, igroup) + ikp - 1
612 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
613 indx = indx + 1
614 IF (my_kpgrp) THEN
615 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 1))
616 CALL cp_cfm_scale_and_add_fm(z_zero, cksmat, z_one, fmlocal)
617 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 2))
618 CALL cp_cfm_scale_and_add_fm(z_one, cksmat, gaussi, fmlocal)
619 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 3))
620 CALL cp_cfm_scale_and_add_fm(z_zero, csmat, z_one, fmlocal)
621 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 4))
622 CALL cp_cfm_scale_and_add_fm(z_one, csmat, gaussi, fmlocal)
623 END IF
624 END DO !igroup
625
626 kp => kpoints%kp_env(ikp)%kpoint_env
627 CALL qs_diis_b_calc_err_kp(kpoints%scf_diis_buffer, ib, kp%mos, cksmat, csmat, &
628 ispin, ikp, kplocal, scf_section)
629
630 END DO !ispin
631 END DO !ikp
632
633 ALLOCATE (coeffs(nb))
634 CALL qs_diis_b_step_kp(kpoints%scf_diis_buffer, coeffs, ib, nb, scf_env%iter_delta, diis_error, &
635 diis_step, scf_control%eps_diis, nspin, nkp, kplocal, scf_control%nmixing, &
636 scf_section, para_env_global)
637
638 !build the ks matrices and diagonalize
639 DO ikp = 1, kplocal
640 DO ispin = 1, nspin
641 kp => kpoints%kp_env(ikp)%kpoint_env
642 CALL cp_cfm_to_cfm(kpoints%scf_diis_buffer%smat(ikp), csmat)
643
644 CALL cp_cfm_set_all(cksmat, z_zero)
645 DO jb = 1, nb
646 CALL cp_cfm_scale_and_add(z_one, cksmat, coeffs(jb), kpoints%scf_diis_buffer%param(jb, ispin, ikp))
647 END DO
648
649 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=rmos, eigenvalues=eigenvalues)
650 CALL get_mo_set(kp%mos(2, ispin), mo_coeff=imos)
651 IF (scf_env%cholesky_method == cholesky_off) THEN
652 CALL cp_cfm_geeig_canon(cksmat, csmat, cmos, eigenvalues, cwork, &
653 scf_control%eps_eigval)
654 ELSE
655 CALL cp_cfm_geeig(cksmat, csmat, cmos, eigenvalues, cwork)
656 END IF
657 ! copy eigenvalues to imag set (keep them in sync)
658 kp%mos(2, ispin)%eigenvalues = eigenvalues
659 ! split real and imaginary part of mos
660 CALL cp_cfm_to_fm(cmos, rmos, imos)
661 END DO
662 END DO
663
664 ELSE !no DIIS
665 diis_step = .false.
666 indx = 0
667 DO ikp = 1, kplocal
668 DO ispin = 1, nspin
669 DO igroup = 1, nkp_groups
670 ! number of current kpoint
671 ik = kp_dist(1, igroup) + ikp - 1
672 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
673 indx = indx + 1
674 IF (my_kpgrp) THEN
675 IF (use_real_wfn) THEN
676 CALL cp_fm_finish_copy_general(rksmat, info(indx, 1))
677 CALL cp_fm_finish_copy_general(rsmat, info(indx, 2))
678 ELSE
679 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 1))
680 CALL cp_cfm_scale_and_add_fm(z_zero, cksmat, z_one, fmlocal)
681 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 2))
682 CALL cp_cfm_scale_and_add_fm(z_one, cksmat, gaussi, fmlocal)
683 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 3))
684 CALL cp_cfm_scale_and_add_fm(z_zero, csmat, z_one, fmlocal)
685 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 4))
686 CALL cp_cfm_scale_and_add_fm(z_one, csmat, gaussi, fmlocal)
687 END IF
688 END IF
689 END DO
690
691 ! Each kpoint group has now information on a kpoint to be diagonalized
692 ! General eigensolver Hermite or Symmetric
693 kp => kpoints%kp_env(ikp)%kpoint_env
694 IF (use_real_wfn) THEN
695 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=mo_coeff, eigenvalues=eigenvalues)
696 IF (scf_env%cholesky_method == cholesky_off) THEN
697 CALL cp_fm_geeig_canon(rksmat, rsmat, mo_coeff, eigenvalues, fmlocal, &
698 scf_control%eps_eigval)
699 ELSE
700 CALL cp_fm_geeig(rksmat, rsmat, mo_coeff, eigenvalues, fmlocal)
701 END IF
702 ELSE
703 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=rmos, eigenvalues=eigenvalues)
704 CALL get_mo_set(kp%mos(2, ispin), mo_coeff=imos)
705 IF (scf_env%cholesky_method == cholesky_off) THEN
706 CALL cp_cfm_geeig_canon(cksmat, csmat, cmos, eigenvalues, cwork, &
707 scf_control%eps_eigval)
708 ELSE
709 CALL cp_cfm_geeig(cksmat, csmat, cmos, eigenvalues, cwork)
710 END IF
711 ! copy eigenvalues to imag set (keep them in sync)
712 kp%mos(2, ispin)%eigenvalues = eigenvalues
713 ! split real and imaginary part of mos
714 CALL cp_cfm_to_fm(cmos, rmos, imos)
715 END IF
716 END DO
717 END DO
718 END IF
719
720 ! Clean up communication
721 indx = 0
722 DO ikp = 1, kplocal
723 DO ispin = 1, nspin
724 DO igroup = 1, nkp_groups
725 ! number of current kpoint
726 ik = kp_dist(1, igroup) + ikp - 1
727 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
728 indx = indx + 1
729 IF (use_real_wfn) THEN
730 CALL cp_fm_cleanup_copy_general(info(indx, 1))
731 CALL cp_fm_cleanup_copy_general(info(indx, 2))
732 ELSE
733 CALL cp_fm_cleanup_copy_general(info(indx, 1))
734 CALL cp_fm_cleanup_copy_general(info(indx, 2))
735 CALL cp_fm_cleanup_copy_general(info(indx, 3))
736 CALL cp_fm_cleanup_copy_general(info(indx, 4))
737 END IF
738 END DO
739 END DO
740 END DO
741
742 ! All done
743 DEALLOCATE (info)
744
745 IF (update_p) THEN
746 ! MO occupations
747 IF (PRESENT(probe) .EQV. .true.) THEN
748 scf_control%smear%do_smear = .false.
749 CALL kpoint_set_mo_occupation(kpoints, scf_control%smear, &
750 probe=probe)
751 ELSE
752 CALL kpoint_set_mo_occupation(kpoints, scf_control%smear)
753 END IF
754 ! density matrices
755 CALL kpoint_density_matrices(kpoints)
756 ! density matrices in real space
757 CALL kpoint_density_transform(kpoints, scf_env%p_mix_new, .false., &
758 matrix_s(1, 1)%matrix, sab_nl, fmwork)
759 END IF
760
761 CALL dbcsr_deallocate_matrix(rmatrix)
762 CALL dbcsr_deallocate_matrix(cmatrix)
763 CALL dbcsr_deallocate_matrix(tmpmat)
764
765 IF (use_real_wfn) THEN
766 CALL cp_fm_release(rksmat)
767 CALL cp_fm_release(rsmat)
768 ELSE
769 CALL cp_cfm_release(cksmat)
770 CALL cp_cfm_release(csmat)
771 CALL cp_cfm_release(cwork)
772 CALL cp_cfm_release(cmos)
773 END IF
774 CALL fm_pool_give_back_fm(ao_ao_fm_pools(1)%pool, fmlocal)
775
776 CALL timestop(handle)
777
778 END SUBROUTINE do_general_diag_kp
779
780! **************************************************************************************************
781!> \brief Kpoint diagonalization routine
782!> Transforms matrices to kpoint, distributes kpoint groups, performs
783!> general diagonalization (no storgae of overlap decomposition), stores
784!> MOs, calculates occupation numbers, calculates density matrices
785!> in kpoint representation, transforms density matrices to real space
786!> \param matrix_ks Kohn-sham matrices (RS indices, global)
787!> \param matrix_s Overlap matrices (RS indices, global)
788!> \param kpoints Kpoint environment
789!> \param fmwork FM work matrices [at least dimension 4] in full para_env
790!> \par History
791!> 08.2014 created [JGH]
792! **************************************************************************************************
793 SUBROUTINE diag_kp_basic(matrix_ks, matrix_s, kpoints, fmwork)
794
795 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
796 TYPE(kpoint_type), POINTER :: kpoints
797 TYPE(cp_fm_type), DIMENSION(:), POINTER :: fmwork
798
799 CHARACTER(len=*), PARAMETER :: routinen = 'diag_kp_basic'
800
801 INTEGER :: handle, igroup, ik, ikp, indx, ispin, &
802 kplocal, nkp, nkp_groups, nspin
803 INTEGER, DIMENSION(2) :: kp_range
804 INTEGER, DIMENSION(:, :), POINTER :: kp_dist
805 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
806 LOGICAL :: my_kpgrp, use_real_wfn
807 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
808 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
809 TYPE(copy_info_type), ALLOCATABLE, DIMENSION(:, :) :: info
810 TYPE(cp_cfm_type) :: cksmat, cmos, csmat, cwork
811 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_ao_fm_pools
812 TYPE(cp_fm_struct_type), POINTER :: matrix_struct, mo_struct
813 TYPE(cp_fm_type) :: fmdummy, fmlocal, rksmat, rsmat
814 TYPE(cp_fm_type), POINTER :: imos, mo_coeff, rmos
815 TYPE(dbcsr_type), POINTER :: cmatrix, rmatrix, tempmat, tmpmat
816 TYPE(kpoint_env_type), POINTER :: kp
817 TYPE(mp_para_env_type), POINTER :: para_env
818 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
819 POINTER :: sab_nl
820 TYPE(qs_matrix_pools_type), POINTER :: mpools
821
822 CALL timeset(routinen, handle)
823
824 NULLIFY (sab_nl)
825 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp, use_real_wfn=use_real_wfn, kp_range=kp_range, &
826 nkp_groups=nkp_groups, kp_dist=kp_dist, sab_nl=sab_nl, &
827 cell_to_index=cell_to_index)
828 cpassert(ASSOCIATED(sab_nl))
829 kplocal = kp_range(2) - kp_range(1) + 1
830
831 ! use as template
832 tempmat => matrix_ks(1, 1)%matrix
833
834 ! allocate some work matrices
835 ALLOCATE (rmatrix, cmatrix, tmpmat)
836 CALL dbcsr_create(rmatrix, template=tempmat, matrix_type=dbcsr_type_symmetric)
837 CALL dbcsr_create(cmatrix, template=tempmat, matrix_type=dbcsr_type_antisymmetric)
838 CALL dbcsr_create(tmpmat, template=tempmat, matrix_type=dbcsr_type_no_symmetry)
839 CALL cp_dbcsr_alloc_block_from_nbl(rmatrix, sab_nl)
840 CALL cp_dbcsr_alloc_block_from_nbl(cmatrix, sab_nl)
841
842 ! fm pools to be used within a kpoint group
843 CALL get_kpoint_info(kpoints, mpools=mpools)
844 CALL mpools_get(mpools, ao_ao_fm_pools=ao_ao_fm_pools)
845
846 CALL fm_pool_create_fm(ao_ao_fm_pools(1)%pool, fmlocal)
847 CALL cp_fm_get_info(fmlocal, matrix_struct=matrix_struct)
848
849 IF (use_real_wfn) THEN
850 CALL cp_fm_create(rksmat, matrix_struct)
851 CALL cp_fm_create(rsmat, matrix_struct)
852 ELSE
853 CALL cp_cfm_create(cksmat, matrix_struct)
854 CALL cp_cfm_create(csmat, matrix_struct)
855 CALL cp_cfm_create(cwork, matrix_struct)
856 kp => kpoints%kp_env(1)%kpoint_env
857 CALL get_mo_set(kp%mos(1, 1), mo_coeff=mo_coeff)
858 CALL cp_fm_get_info(mo_coeff, matrix_struct=mo_struct)
859 CALL cp_cfm_create(cmos, mo_struct)
860 END IF
861
862 para_env => kpoints%blacs_env_all%para_env
863 nspin = SIZE(matrix_ks, 1)
864 ALLOCATE (info(kplocal*nspin*nkp_groups, 4))
865
866 ! Setup and start all the communication
867 indx = 0
868 DO ikp = 1, kplocal
869 DO ispin = 1, nspin
870 DO igroup = 1, nkp_groups
871 ! number of current kpoint
872 ik = kp_dist(1, igroup) + ikp - 1
873 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
874 indx = indx + 1
875 IF (use_real_wfn) THEN
876 ! FT of matrices KS and S, then transfer to FM type
877 CALL dbcsr_set(rmatrix, 0.0_dp)
878 CALL rskp_transform(rmatrix=rmatrix, rsmat=matrix_ks, ispin=ispin, &
879 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
880 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
881 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1))
882 ! s matrix is not spin dependent
883 CALL dbcsr_set(rmatrix, 0.0_dp)
884 CALL rskp_transform(rmatrix=rmatrix, rsmat=matrix_s, ispin=1, &
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(3))
888 ELSE
889 ! FT of matrices KS and S, then transfer to FM type
890 CALL dbcsr_set(rmatrix, 0.0_dp)
891 CALL dbcsr_set(cmatrix, 0.0_dp)
892 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=matrix_ks, ispin=ispin, &
893 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
894 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
895 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1))
896 CALL dbcsr_desymmetrize(cmatrix, tmpmat)
897 CALL copy_dbcsr_to_fm(tmpmat, fmwork(2))
898 ! s matrix is not spin dependent, double the work
899 CALL dbcsr_set(rmatrix, 0.0_dp)
900 CALL dbcsr_set(cmatrix, 0.0_dp)
901 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=matrix_s, ispin=1, &
902 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
903 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
904 CALL copy_dbcsr_to_fm(tmpmat, fmwork(3))
905 CALL dbcsr_desymmetrize(cmatrix, tmpmat)
906 CALL copy_dbcsr_to_fm(tmpmat, fmwork(4))
907 END IF
908 ! transfer to kpoint group
909 ! redistribution of matrices, new blacs environment
910 ! fmwork -> fmlocal -> rksmat/cksmat
911 ! fmwork -> fmlocal -> rsmat/csmat
912 IF (use_real_wfn) THEN
913 IF (my_kpgrp) THEN
914 CALL cp_fm_start_copy_general(fmwork(1), rksmat, para_env, info(indx, 1))
915 CALL cp_fm_start_copy_general(fmwork(3), rsmat, para_env, info(indx, 2))
916 ELSE
917 CALL cp_fm_start_copy_general(fmwork(1), fmdummy, para_env, info(indx, 1))
918 CALL cp_fm_start_copy_general(fmwork(3), fmdummy, para_env, info(indx, 2))
919 END IF
920 ELSE
921 IF (my_kpgrp) THEN
922 CALL cp_fm_start_copy_general(fmwork(1), fmlocal, para_env, info(indx, 1))
923 CALL cp_fm_start_copy_general(fmwork(2), fmlocal, para_env, info(indx, 2))
924 CALL cp_fm_start_copy_general(fmwork(3), fmlocal, para_env, info(indx, 3))
925 CALL cp_fm_start_copy_general(fmwork(4), fmlocal, para_env, info(indx, 4))
926 ELSE
927 CALL cp_fm_start_copy_general(fmwork(1), fmdummy, para_env, info(indx, 1))
928 CALL cp_fm_start_copy_general(fmwork(2), fmdummy, para_env, info(indx, 2))
929 CALL cp_fm_start_copy_general(fmwork(3), fmdummy, para_env, info(indx, 3))
930 CALL cp_fm_start_copy_general(fmwork(4), fmdummy, para_env, info(indx, 4))
931 END IF
932 END IF
933 END DO
934 END DO
935 END DO
936
937 ! Finish communication then diagonalise in each group
938 indx = 0
939 DO ikp = 1, kplocal
940 DO ispin = 1, nspin
941 DO igroup = 1, nkp_groups
942 ! number of current kpoint
943 ik = kp_dist(1, igroup) + ikp - 1
944 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
945 indx = indx + 1
946 IF (my_kpgrp) THEN
947 IF (use_real_wfn) THEN
948 CALL cp_fm_finish_copy_general(rksmat, info(indx, 1))
949 CALL cp_fm_finish_copy_general(rsmat, info(indx, 2))
950 ELSE
951 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 1))
952 CALL cp_cfm_scale_and_add_fm(z_zero, cksmat, z_one, fmlocal)
953 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 2))
954 CALL cp_cfm_scale_and_add_fm(z_one, cksmat, gaussi, fmlocal)
955 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 3))
956 CALL cp_cfm_scale_and_add_fm(z_zero, csmat, z_one, fmlocal)
957 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 4))
958 CALL cp_cfm_scale_and_add_fm(z_one, csmat, gaussi, fmlocal)
959 END IF
960 END IF
961 END DO
962
963 ! Each kpoint group has now information on a kpoint to be diagonalized
964 ! General eigensolver Hermite or Symmetric
965 kp => kpoints%kp_env(ikp)%kpoint_env
966 IF (use_real_wfn) THEN
967 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=mo_coeff, eigenvalues=eigenvalues)
968 CALL cp_fm_geeig(rksmat, rsmat, mo_coeff, eigenvalues, fmlocal)
969 ELSE
970 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=rmos, eigenvalues=eigenvalues)
971 CALL get_mo_set(kp%mos(2, ispin), mo_coeff=imos)
972 CALL cp_cfm_geeig(cksmat, csmat, cmos, eigenvalues, cwork)
973 ! copy eigenvalues to imag set (keep them in sync)
974 kp%mos(2, ispin)%eigenvalues = eigenvalues
975 ! split real and imaginary part of mos
976 CALL cp_cfm_to_fm(cmos, rmos, imos)
977 END IF
978 END DO
979 END DO
980
981 ! Clean up communication
982 indx = 0
983 DO ikp = 1, kplocal
984 DO ispin = 1, nspin
985 DO igroup = 1, nkp_groups
986 ! number of current kpoint
987 ik = kp_dist(1, igroup) + ikp - 1
988 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
989 indx = indx + 1
990 IF (use_real_wfn) THEN
991 CALL cp_fm_cleanup_copy_general(info(indx, 1))
992 CALL cp_fm_cleanup_copy_general(info(indx, 2))
993 ELSE
994 CALL cp_fm_cleanup_copy_general(info(indx, 1))
995 CALL cp_fm_cleanup_copy_general(info(indx, 2))
996 CALL cp_fm_cleanup_copy_general(info(indx, 3))
997 CALL cp_fm_cleanup_copy_general(info(indx, 4))
998 END IF
999 END DO
1000 END DO
1001 END DO
1002
1003 ! All done
1004 DEALLOCATE (info)
1005
1006 CALL dbcsr_deallocate_matrix(rmatrix)
1007 CALL dbcsr_deallocate_matrix(cmatrix)
1008 CALL dbcsr_deallocate_matrix(tmpmat)
1009
1010 IF (use_real_wfn) THEN
1011 CALL cp_fm_release(rksmat)
1012 CALL cp_fm_release(rsmat)
1013 ELSE
1014 CALL cp_cfm_release(cksmat)
1015 CALL cp_cfm_release(csmat)
1016 CALL cp_cfm_release(cwork)
1017 CALL cp_cfm_release(cmos)
1018 END IF
1019 CALL fm_pool_give_back_fm(ao_ao_fm_pools(1)%pool, fmlocal)
1020
1021 CALL timestop(handle)
1022
1023 END SUBROUTINE diag_kp_basic
1024
1025! **************************************************************************************************
1026!> \brief inner loop within MOS subspace, to refine occupation and density,
1027!> before next diagonalization of the Hamiltonian
1028!> \param qs_env ...
1029!> \param scf_env ...
1030!> \param subspace_env ...
1031!> \param mos ...
1032!> \param rho ...
1033!> \param ks_env ...
1034!> \param scf_section ...
1035!> \param scf_control ...
1036!> \par History
1037!> 09.2009 created [MI]
1038!> \note it is assumed that when diagonalization is used, also some mixing procedure is active
1039! **************************************************************************************************
1040 SUBROUTINE do_scf_diag_subspace(qs_env, scf_env, subspace_env, mos, rho, &
1041 ks_env, scf_section, scf_control)
1042
1043 TYPE(qs_environment_type), POINTER :: qs_env
1044 TYPE(qs_scf_env_type), POINTER :: scf_env
1045 TYPE(subspace_env_type), POINTER :: subspace_env
1046 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1047 TYPE(qs_rho_type), POINTER :: rho
1048 TYPE(qs_ks_env_type), POINTER :: ks_env
1049 TYPE(section_vals_type), POINTER :: scf_section
1050 TYPE(scf_control_type), POINTER :: scf_control
1051
1052 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_scf_diag_subspace'
1053 REAL(kind=dp), PARAMETER :: rone = 1.0_dp, rzero = 0.0_dp
1054
1055 INTEGER :: handle, i, iloop, ispin, nao, nmo, &
1056 nspin, output_unit
1057 LOGICAL :: converged
1058 REAL(dp) :: ene_diff, ene_old, iter_delta, max_val, &
1059 sum_band, sum_val, t1, t2
1060 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues, mo_occupations
1061 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:) :: eval_first, occ_first
1062 TYPE(cp_fm_type) :: work
1063 TYPE(cp_fm_type), POINTER :: c0, chc, evec, mo_coeff
1064 TYPE(cp_logger_type), POINTER :: logger
1065 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, rho_ao
1066 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1067 TYPE(dft_control_type), POINTER :: dft_control
1068 TYPE(mp_para_env_type), POINTER :: para_env
1069 TYPE(qs_energy_type), POINTER :: energy
1070 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom
1071
1072 CALL timeset(routinen, handle)
1073 NULLIFY (c0, chc, energy, evec, matrix_ks, mo_coeff, mo_eigenvalues, &
1074 mo_occupations, dft_control, rho_ao, rho_ao_kp)
1075
1076 logger => cp_get_default_logger()
1077 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DIAG_SUB_SCF", &
1078 extension=".scfLog")
1079
1080 !Extra loop keeping mos unchanged and refining the subspace occupation
1081 nspin = SIZE(mos)
1082 CALL qs_rho_get(rho, rho_ao=rho_ao, rho_ao_kp=rho_ao_kp)
1083
1084 ALLOCATE (eval_first(nspin))
1085 ALLOCATE (occ_first(nspin))
1086 DO ispin = 1, nspin
1087 CALL get_mo_set(mo_set=mos(ispin), &
1088 nmo=nmo, &
1089 eigenvalues=mo_eigenvalues, &
1090 occupation_numbers=mo_occupations)
1091 ALLOCATE (eval_first(ispin)%array(nmo))
1092 ALLOCATE (occ_first(ispin)%array(nmo))
1093 eval_first(ispin)%array(1:nmo) = mo_eigenvalues(1:nmo)
1094 occ_first(ispin)%array(1:nmo) = mo_occupations(1:nmo)
1095 END DO
1096
1097 DO ispin = 1, nspin
1098 ! does not yet handle k-points
1099 CALL dbcsr_copy(subspace_env%p_matrix_store(ispin)%matrix, rho_ao(ispin)%matrix)
1100 CALL dbcsr_copy(rho_ao(ispin)%matrix, scf_env%p_mix_new(ispin, 1)%matrix)
1101 END DO
1102
1103 subspace_env%p_matrix_mix => scf_env%p_mix_new
1104
1105 NULLIFY (matrix_ks, energy, para_env, matrix_s)
1106 CALL get_qs_env(qs_env, &
1107 matrix_ks=matrix_ks, &
1108 energy=energy, &
1109 matrix_s=matrix_s, &
1110 para_env=para_env, &
1111 dft_control=dft_control)
1112
1113 ! mixing storage allocation
1114 IF (subspace_env%mixing_method >= gspace_mixing_nr) THEN
1115 CALL mixing_allocate(qs_env, subspace_env%mixing_method, scf_env%p_mix_new, &
1116 scf_env%p_delta, nspin, subspace_env%mixing_store)
1117 IF (dft_control%qs_control%gapw) THEN
1118 CALL get_qs_env(qs_env=qs_env, rho_atom_set=rho_atom)
1119 CALL mixing_init(subspace_env%mixing_method, rho, subspace_env%mixing_store, &
1120 para_env, rho_atom=rho_atom)
1121 ELSEIF (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb) THEN
1122 CALL charge_mixing_init(subspace_env%mixing_store)
1123 ELSEIF (dft_control%qs_control%semi_empirical) THEN
1124 cpabort('SE Code not possible')
1125 ELSE
1126 CALL mixing_init(subspace_env%mixing_method, rho, subspace_env%mixing_store, para_env)
1127 END IF
1128 END IF
1129
1130 ene_old = 0.0_dp
1131 ene_diff = 0.0_dp
1132 IF (output_unit > 0) THEN
1133 WRITE (output_unit, "(/T19,A)") '<<<<<<<<< SUBSPACE ROTATION <<<<<<<<<<'
1134 WRITE (output_unit, "(T4,A,T13,A,T21,A,T38,A,T51,A,T65,A/,T4,A)") &
1135 "In-step", "Time", "Convergence", "Band ene.", "Total ene.", "Energy diff.", repeat("-", 74)
1136 END IF
1137
1138 ! recalculate density matrix here
1139
1140 ! update of density
1141 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1142
1143 DO iloop = 1, subspace_env%max_iter
1144 t1 = m_walltime()
1145 converged = .false.
1146 ene_old = energy%total
1147
1148 CALL qs_ks_did_change(ks_env, rho_changed=.true.)
1149 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false., &
1150 just_energy=.false., print_active=.false.)
1151
1152 max_val = 0.0_dp
1153 sum_val = 0.0_dp
1154 sum_band = 0.0_dp
1155 DO ispin = 1, SIZE(matrix_ks)
1156 CALL get_mo_set(mo_set=mos(ispin), &
1157 nao=nao, &
1158 nmo=nmo, &
1159 eigenvalues=mo_eigenvalues, &
1160 occupation_numbers=mo_occupations, &
1161 mo_coeff=mo_coeff)
1162
1163 !compute C'HC
1164 chc => subspace_env%chc_mat(ispin)
1165 evec => subspace_env%c_vec(ispin)
1166 c0 => subspace_env%c0(ispin)
1167 CALL cp_fm_to_fm(mo_coeff, c0)
1168 CALL cp_fm_create(work, c0%matrix_struct)
1169 CALL cp_dbcsr_sm_fm_multiply(matrix_ks(ispin)%matrix, c0, work, nmo)
1170 CALL parallel_gemm('T', 'N', nmo, nmo, nao, rone, c0, work, rzero, chc)
1171 CALL cp_fm_release(work)
1172 !diagonalize C'HC
1173 CALL choose_eigv_solver(chc, evec, mo_eigenvalues)
1174
1175 !rotate the mos by the eigenvectors of C'HC
1176 CALL parallel_gemm('N', 'N', nao, nmo, nmo, rone, c0, evec, rzero, mo_coeff)
1177
1178 CALL set_mo_occupation(mo_set=mos(ispin), &
1179 smear=scf_control%smear)
1180
1181 ! does not yet handle k-points
1182 CALL calculate_density_matrix(mos(ispin), &
1183 subspace_env%p_matrix_mix(ispin, 1)%matrix)
1184
1185 DO i = 1, nmo
1186 sum_band = sum_band + mo_eigenvalues(i)*mo_occupations(i)
1187 END DO
1188
1189 !check for self consistency
1190 END DO
1191
1192 IF (subspace_env%mixing_method == direct_mixing_nr) THEN
1193 CALL scf_env_density_mixing(subspace_env%p_matrix_mix, &
1194 scf_env%mixing_store, rho_ao_kp, para_env, iter_delta, iloop)
1195 ELSE
1196 CALL self_consistency_check(rho_ao_kp, scf_env%p_delta, para_env, &
1197 subspace_env%p_matrix_mix, delta=iter_delta)
1198 END IF
1199
1200 DO ispin = 1, nspin
1201 ! does not yet handle k-points
1202 CALL dbcsr_copy(rho_ao(ispin)%matrix, subspace_env%p_matrix_mix(ispin, 1)%matrix)
1203 END DO
1204 ! update of density
1205 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1206 ! Mixing in reciprocal space
1207 IF (subspace_env%mixing_method >= gspace_mixing_nr) THEN
1208 CALL gspace_mixing(qs_env, scf_env%mixing_method, subspace_env%mixing_store, &
1209 rho, para_env, scf_env%iter_count)
1210 END IF
1211
1212 ene_diff = energy%total - ene_old
1213 converged = (abs(ene_diff) < subspace_env%eps_ene .AND. &
1214 iter_delta < subspace_env%eps_adapt*scf_env%iter_delta)
1215 t2 = m_walltime()
1216 IF (output_unit > 0) THEN
1217 WRITE (output_unit, "(T4,I5,T11,F8.3,T18,E14.4,T34,F12.5,T46,F16.8,T62,E14.4)") &
1218 iloop, t2 - t1, iter_delta, sum_band, energy%total, ene_diff
1219 CALL m_flush(output_unit)
1220 END IF
1221 IF (converged) THEN
1222 IF (output_unit > 0) WRITE (output_unit, "(T10,A,I6,A,/)") &
1223 " Reached convergence in ", iloop, " iterations "
1224 EXIT
1225 END IF
1226
1227 END DO ! iloop
1228
1229 NULLIFY (subspace_env%p_matrix_mix)
1230 DO ispin = 1, nspin
1231 ! does not yet handle k-points
1232 CALL dbcsr_copy(scf_env%p_mix_new(ispin, 1)%matrix, rho_ao(ispin)%matrix)
1233 CALL dbcsr_copy(rho_ao(ispin)%matrix, subspace_env%p_matrix_store(ispin)%matrix)
1234
1235 DEALLOCATE (eval_first(ispin)%array, occ_first(ispin)%array)
1236 END DO
1237 DEALLOCATE (eval_first, occ_first)
1238
1239 CALL timestop(handle)
1240
1241 END SUBROUTINE do_scf_diag_subspace
1242
1243! **************************************************************************************************
1244!> \brief ...
1245!> \param subspace_env ...
1246!> \param qs_env ...
1247!> \param mos ...
1248! **************************************************************************************************
1249 SUBROUTINE diag_subspace_allocate(subspace_env, qs_env, mos)
1250
1251 TYPE(subspace_env_type), POINTER :: subspace_env
1252 TYPE(qs_environment_type), POINTER :: qs_env
1253 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1254
1255 CHARACTER(LEN=*), PARAMETER :: routinen = 'diag_subspace_allocate'
1256
1257 INTEGER :: handle, i, ispin, nmo, nspin
1258 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
1259 TYPE(cp_fm_type), POINTER :: mo_coeff
1260 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1261 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1262 POINTER :: sab_orb
1263
1264 CALL timeset(routinen, handle)
1265
1266 NULLIFY (sab_orb, matrix_s)
1267 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb, &
1268 matrix_s=matrix_s)
1269
1270 nspin = SIZE(mos)
1271! *** allocate p_atrix_store ***
1272 IF (.NOT. ASSOCIATED(subspace_env%p_matrix_store)) THEN
1273 CALL dbcsr_allocate_matrix_set(subspace_env%p_matrix_store, nspin)
1274
1275 DO i = 1, nspin
1276 ALLOCATE (subspace_env%p_matrix_store(i)%matrix)
1277 CALL dbcsr_create(matrix=subspace_env%p_matrix_store(i)%matrix, template=matrix_s(1)%matrix, &
1278 name="DENSITY_STORE", matrix_type=dbcsr_type_symmetric)
1279 CALL cp_dbcsr_alloc_block_from_nbl(subspace_env%p_matrix_store(i)%matrix, &
1280 sab_orb)
1281 CALL dbcsr_set(subspace_env%p_matrix_store(i)%matrix, 0.0_dp)
1282 END DO
1283
1284 END IF
1285
1286 ALLOCATE (subspace_env%chc_mat(nspin))
1287 ALLOCATE (subspace_env%c_vec(nspin))
1288 ALLOCATE (subspace_env%c0(nspin))
1289
1290 DO ispin = 1, nspin
1291 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1292 CALL cp_fm_create(subspace_env%c0(ispin), mo_coeff%matrix_struct)
1293 NULLIFY (fm_struct_tmp)
1294 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nmo, ncol_global=nmo, &
1295 para_env=mo_coeff%matrix_struct%para_env, &
1296 context=mo_coeff%matrix_struct%context)
1297 CALL cp_fm_create(subspace_env%chc_mat(ispin), fm_struct_tmp, "chc")
1298 CALL cp_fm_create(subspace_env%c_vec(ispin), fm_struct_tmp, "vec")
1299 CALL cp_fm_struct_release(fm_struct_tmp)
1300 END DO
1301
1302 CALL timestop(handle)
1303
1304 END SUBROUTINE diag_subspace_allocate
1305
1306! **************************************************************************************************
1307!> \brief the inner loop of scf, specific to diagonalization without S matrix
1308!> basically, in goes the ks matrix out goes a new p matrix
1309!> \param scf_env ...
1310!> \param mos ...
1311!> \param matrix_ks ...
1312!> \param scf_control ...
1313!> \param scf_section ...
1314!> \param diis_step ...
1315!> \par History
1316!> 03.2006 created [Joost VandeVondele]
1317! **************************************************************************************************
1318 SUBROUTINE do_special_diag(scf_env, mos, matrix_ks, scf_control, &
1319 scf_section, diis_step)
1320
1321 TYPE(qs_scf_env_type), POINTER :: scf_env
1322 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1323 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1324 TYPE(scf_control_type), POINTER :: scf_control
1325 TYPE(section_vals_type), POINTER :: scf_section
1326 LOGICAL, INTENT(INOUT) :: diis_step
1327
1328 INTEGER :: ispin, nspin
1329 LOGICAL :: do_level_shift, use_jacobi
1330 REAL(kind=dp) :: diis_error
1331
1332 nspin = SIZE(matrix_ks)
1333
1334 DO ispin = 1, nspin
1335 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, scf_env%scf_work1(ispin))
1336 END DO
1337 IF (scf_env%iter_count > 1 .AND. .NOT. scf_env%skip_diis) THEN
1338 CALL qs_diis_b_step(scf_env%scf_diis_buffer, mos, scf_env%scf_work1, &
1339 scf_env%scf_work2, scf_env%iter_delta, diis_error, diis_step, &
1340 scf_control%eps_diis, scf_control%nmixing, &
1341 scf_section=scf_section)
1342 ELSE
1343 diis_step = .false.
1344 END IF
1345
1346 IF ((scf_env%iter_count > 1) .AND. (scf_env%iter_delta < scf_control%diagonalization%eps_jacobi)) THEN
1347 use_jacobi = .true.
1348 ELSE
1349 use_jacobi = .false.
1350 END IF
1351
1352 do_level_shift = ((scf_control%level_shift /= 0.0_dp) .AND. &
1353 ((scf_control%density_guess == core_guess) .OR. (scf_env%iter_count > 1)))
1354 IF (diis_step) THEN
1355 scf_env%iter_param = diis_error
1356 IF (use_jacobi) THEN
1357 scf_env%iter_method = "DIIS/Jacobi"
1358 ELSE
1359 scf_env%iter_method = "DIIS/Diag."
1360 END IF
1361 ELSE
1362 IF (scf_env%mixing_method == 1) THEN
1363 scf_env%iter_param = scf_env%p_mix_alpha
1364 IF (use_jacobi) THEN
1365 scf_env%iter_method = "P_Mix/Jacobi"
1366 ELSE
1367 scf_env%iter_method = "P_Mix/Diag."
1368 END IF
1369 ELSEIF (scf_env%mixing_method > 1) THEN
1370 scf_env%iter_param = scf_env%mixing_store%alpha
1371 IF (use_jacobi) THEN
1372 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Jacobi"
1373 ELSE
1374 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Diag."
1375 END IF
1376 END IF
1377 END IF
1378 scf_env%iter_delta = 0.0_dp
1379
1380 DO ispin = 1, nspin
1381 CALL eigensolver_simple(matrix_ks=scf_env%scf_work1(ispin), &
1382 mo_set=mos(ispin), &
1383 work=scf_env%scf_work2, &
1384 do_level_shift=do_level_shift, &
1385 level_shift=scf_control%level_shift, &
1386 use_jacobi=use_jacobi, &
1387 jacobi_threshold=scf_control%diagonalization%jacobi_threshold)
1388 END DO
1389
1390 CALL set_mo_occupation(mo_array=mos, &
1391 smear=scf_control%smear)
1392
1393 DO ispin = 1, nspin
1394 ! does not yet handle k-points
1395 CALL calculate_density_matrix(mos(ispin), &
1396 scf_env%p_mix_new(ispin, 1)%matrix)
1397 END DO
1398
1399 END SUBROUTINE do_special_diag
1400
1401! **************************************************************************************************
1402!> \brief the inner loop of scf, specific to iterative diagonalization using OT
1403!> with S matrix; basically, in goes the ks matrix out goes a new p matrix
1404!> \param scf_env ...
1405!> \param mos ...
1406!> \param matrix_ks ...
1407!> \param matrix_s ...
1408!> \param scf_control ...
1409!> \param scf_section ...
1410!> \param diis_step ...
1411!> \par History
1412!> 10.2008 created [JGH]
1413! **************************************************************************************************
1414 SUBROUTINE do_ot_diag(scf_env, mos, matrix_ks, matrix_s, &
1415 scf_control, scf_section, diis_step)
1416
1417 TYPE(qs_scf_env_type), POINTER :: scf_env
1418 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1419 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
1420 TYPE(scf_control_type), POINTER :: scf_control
1421 TYPE(section_vals_type), POINTER :: scf_section
1422 LOGICAL, INTENT(INOUT) :: diis_step
1423
1424 INTEGER :: homo, ispin, nmo, nspin
1425 REAL(kind=dp) :: diis_error, eps_iter
1426 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
1427 TYPE(cp_fm_type), POINTER :: mo_coeff
1428
1429 NULLIFY (eigenvalues)
1430
1431 nspin = SIZE(matrix_ks)
1432
1433 DO ispin = 1, nspin
1434 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, &
1435 scf_env%scf_work1(ispin))
1436 END DO
1437
1438 IF ((scf_env%iter_count > 1) .AND. (.NOT. scf_env%skip_diis)) THEN
1439 CALL qs_diis_b_step(scf_env%scf_diis_buffer, mos, scf_env%scf_work1, &
1440 scf_env%scf_work2, scf_env%iter_delta, diis_error, diis_step, &
1441 scf_control%eps_diis, scf_control%nmixing, &
1442 s_matrix=matrix_s, &
1443 scf_section=scf_section)
1444 ELSE
1445 diis_step = .false.
1446 END IF
1447
1448 eps_iter = scf_control%diagonalization%eps_iter
1449 IF (diis_step) THEN
1450 scf_env%iter_param = diis_error
1451 scf_env%iter_method = "DIIS/OTdiag"
1452 DO ispin = 1, nspin
1453 CALL copy_fm_to_dbcsr(scf_env%scf_work1(ispin), &
1454 matrix_ks(ispin)%matrix, keep_sparsity=.true.)
1455 END DO
1456 eps_iter = max(eps_iter, scf_control%diagonalization%eps_adapt*diis_error)
1457 ELSE
1458 IF (scf_env%mixing_method == 1) THEN
1459 scf_env%iter_param = scf_env%p_mix_alpha
1460 scf_env%iter_method = "P_Mix/OTdiag."
1461 ELSEIF (scf_env%mixing_method > 1) THEN
1462 scf_env%iter_param = scf_env%mixing_store%alpha
1463 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/OTdiag."
1464 END IF
1465 END IF
1466
1467 scf_env%iter_delta = 0.0_dp
1468
1469 DO ispin = 1, nspin
1470 CALL get_mo_set(mos(ispin), &
1471 mo_coeff=mo_coeff, &
1472 eigenvalues=eigenvalues, &
1473 nmo=nmo, &
1474 homo=homo)
1475 CALL ot_eigensolver(matrix_h=matrix_ks(ispin)%matrix, &
1476 matrix_s=matrix_s(1)%matrix, &
1477 matrix_c_fm=mo_coeff, &
1478 preconditioner=scf_env%ot_preconditioner(1)%preconditioner, &
1479 eps_gradient=eps_iter, &
1480 iter_max=scf_control%diagonalization%max_iter, &
1481 silent=.true., &
1482 ot_settings=scf_control%diagonalization%ot_settings)
1483 CALL calculate_subspace_eigenvalues(mo_coeff, matrix_ks(ispin)%matrix, &
1484 evals_arg=eigenvalues, &
1485 do_rotation=.true.)
1486 CALL copy_fm_to_dbcsr(mos(ispin)%mo_coeff, &
1487 mos(ispin)%mo_coeff_b)
1488 !fm->dbcsr
1489 END DO
1490
1491 CALL set_mo_occupation(mo_array=mos, &
1492 smear=scf_control%smear)
1493
1494 DO ispin = 1, nspin
1495 ! does not yet handle k-points
1496 CALL calculate_density_matrix(mos(ispin), &
1497 scf_env%p_mix_new(ispin, 1)%matrix)
1498 END DO
1499
1500 END SUBROUTINE do_ot_diag
1501
1502! **************************************************************************************************
1503!> \brief Solve a set restricted open Kohn-Sham (ROKS) equations based on the
1504!> alpha and beta Kohn-Sham matrices from unrestricted Kohn-Sham.
1505!> \param scf_env ...
1506!> \param mos ...
1507!> \param matrix_ks ...
1508!> \param matrix_s ...
1509!> \param scf_control ...
1510!> \param scf_section ...
1511!> \param diis_step ...
1512!> \param orthogonal_basis ...
1513!> \par History
1514!> 04.2006 created [MK]
1515!> Revised (01.05.06,MK)
1516!> \note
1517!> this is only a high-spin ROKS.
1518! **************************************************************************************************
1519 SUBROUTINE do_roks_diag(scf_env, mos, matrix_ks, matrix_s, &
1520 scf_control, scf_section, diis_step, &
1521 orthogonal_basis)
1522
1523 ! Literature: - C. C. J. Roothaan, Rev. Mod. Phys. 32, 179 (1960)
1524 ! - M. F. Guest and V. R. Saunders, Mol. Phys. 28(3), 819 (1974)
1525 ! - M. Filatov and S. Shaik, Chem. Phys. Lett. 288, 689 (1998)
1526
1527 TYPE(qs_scf_env_type), POINTER :: scf_env
1528 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1529 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
1530 TYPE(scf_control_type), POINTER :: scf_control
1531 TYPE(section_vals_type), POINTER :: scf_section
1532 LOGICAL, INTENT(INOUT) :: diis_step
1533 LOGICAL, INTENT(IN) :: orthogonal_basis
1534
1535 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_roks_diag'
1536
1537 INTEGER :: handle, homoa, homob, imo, nalpha, nao, &
1538 nbeta, nmo
1539 REAL(kind=dp) :: diis_error, level_shift_loc
1540 REAL(kind=dp), DIMENSION(:), POINTER :: eiga, eigb, occa, occb
1541 TYPE(cp_fm_type), POINTER :: ksa, ksb, mo2ao, moa, mob, ortho, work
1542
1543! -------------------------------------------------------------------------
1544
1545 CALL timeset(routinen, handle)
1546
1547 IF (scf_env%cholesky_method == cholesky_inverse) THEN
1548 ortho => scf_env%ortho_m1
1549 ELSE
1550 ortho => scf_env%ortho
1551 END IF
1552 work => scf_env%scf_work2
1553
1554 ksa => scf_env%scf_work1(1)
1555 ksb => scf_env%scf_work1(2)
1556
1557 CALL copy_dbcsr_to_fm(matrix_ks(1)%matrix, ksa)
1558 CALL copy_dbcsr_to_fm(matrix_ks(2)%matrix, ksb)
1559
1560 ! Get MO information
1561
1562 CALL get_mo_set(mo_set=mos(1), &
1563 nao=nao, &
1564 nmo=nmo, &
1565 nelectron=nalpha, &
1566 homo=homoa, &
1567 eigenvalues=eiga, &
1568 occupation_numbers=occa, &
1569 mo_coeff=moa)
1570
1571 CALL get_mo_set(mo_set=mos(2), &
1572 nelectron=nbeta, &
1573 homo=homob, &
1574 eigenvalues=eigb, &
1575 occupation_numbers=occb, &
1576 mo_coeff=mob)
1577
1578 ! Define the amount of level-shifting
1579
1580 IF ((scf_control%level_shift /= 0.0_dp) .AND. &
1581 ((scf_control%density_guess == core_guess) .OR. &
1582 (scf_control%density_guess == restart_guess) .OR. &
1583 (scf_env%iter_count > 1))) THEN
1584 level_shift_loc = scf_control%level_shift
1585 ELSE
1586 level_shift_loc = 0.0_dp
1587 END IF
1588
1589 IF ((scf_env%iter_count > 1) .OR. &
1590 (scf_control%density_guess == core_guess) .OR. &
1591 (scf_control%density_guess == restart_guess)) THEN
1592
1593 ! Transform the spin unrestricted alpha and beta Kohn-Sham matrices
1594 ! from AO basis to MO basis: K(MO) = C(T)*K(AO)*C
1595
1596 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksa, moa, 0.0_dp, work)
1597 CALL parallel_gemm("T", "N", nao, nao, nao, 1.0_dp, moa, work, 0.0_dp, ksa)
1598
1599 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksb, moa, 0.0_dp, work)
1600 CALL parallel_gemm("T", "N", nao, nao, nao, 1.0_dp, moa, work, 0.0_dp, ksb)
1601
1602 ! Combine the spin unrestricted alpha and beta Kohn-Sham matrices
1603 ! in the MO basis
1604
1605 IF (scf_control%roks_scheme == general_roks) THEN
1606 CALL combine_ks_matrices(ksa, ksb, occa, occb, scf_control%roks_f, &
1607 nalpha, nbeta)
1608 ELSE IF (scf_control%roks_scheme == high_spin_roks) THEN
1609 CALL combine_ks_matrices(ksa, ksb, occa, occb, scf_control%roks_parameter)
1610 ELSE
1611 cpabort("Unknown ROKS scheme requested")
1612 END IF
1613
1614 ! Back-transform the restricted open Kohn-Sham matrix from MO basis
1615 ! to AO basis
1616
1617 IF (orthogonal_basis) THEN
1618 ! Q = C
1619 mo2ao => moa
1620 ELSE
1621 ! Q = S*C
1622 mo2ao => mob
1623!MK CALL copy_sm_to_fm(matrix_s(1)%matrix,work)
1624!MK CALL cp_fm_symm("L", "U",nao, nao, 1.0_dp, work, moa, 0.0_dp, mo2ao)
1625 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, moa, mo2ao, nao)
1626 END IF
1627
1628 ! K(AO) = Q*K(MO)*Q(T)
1629
1630 CALL parallel_gemm("N", "T", nao, nao, nao, 1.0_dp, ksa, mo2ao, 0.0_dp, work)
1631 CALL parallel_gemm("N", "N", nao, nao, nao, 1.0_dp, mo2ao, work, 0.0_dp, ksa)
1632
1633 ELSE
1634
1635 ! No transformation matrix available, yet. The closed shell part,
1636 ! i.e. the beta Kohn-Sham matrix in AO basis, is taken.
1637 ! There might be better choices, anyhow.
1638
1639 CALL cp_fm_to_fm(ksb, ksa)
1640
1641 END IF
1642
1643 ! Update DIIS buffer and possibly perform DIIS extrapolation step
1644
1645 IF (scf_env%iter_count > 1) THEN
1646 IF (orthogonal_basis) THEN
1647 CALL qs_diis_b_step(diis_buffer=scf_env%scf_diis_buffer, &
1648 mo_array=mos, &
1649 kc=scf_env%scf_work1, &
1650 sc=work, &
1651 delta=scf_env%iter_delta, &
1652 error_max=diis_error, &
1653 diis_step=diis_step, &
1654 eps_diis=scf_control%eps_diis, &
1655 scf_section=scf_section, &
1656 roks=.true.)
1657 cpassert(scf_env%iter_delta == scf_env%iter_delta)
1658 ELSE
1659 CALL qs_diis_b_step(diis_buffer=scf_env%scf_diis_buffer, &
1660 mo_array=mos, &
1661 kc=scf_env%scf_work1, &
1662 sc=work, &
1663 delta=scf_env%iter_delta, &
1664 error_max=diis_error, &
1665 diis_step=diis_step, &
1666 eps_diis=scf_control%eps_diis, &
1667 scf_section=scf_section, &
1668 s_matrix=matrix_s, &
1669 roks=.true.)
1670 END IF
1671 END IF
1672
1673 IF (diis_step) THEN
1674 scf_env%iter_param = diis_error
1675 scf_env%iter_method = "DIIS/Diag."
1676 ELSE
1677 IF (scf_env%mixing_method == 1) THEN
1678 scf_env%iter_param = scf_env%p_mix_alpha
1679 scf_env%iter_method = "P_Mix/Diag."
1680 ELSEIF (scf_env%mixing_method > 1) THEN
1681 scf_env%iter_param = scf_env%mixing_store%alpha
1682 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Diag."
1683 END IF
1684 END IF
1685
1686 scf_env%iter_delta = 0.0_dp
1687
1688 IF (level_shift_loc /= 0.0_dp) THEN
1689
1690 ! Transform the current Kohn-Sham matrix from AO to MO basis
1691 ! for level-shifting using the current MO set
1692
1693 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksa, moa, 0.0_dp, work)
1694 CALL parallel_gemm("T", "N", nao, nao, nao, 1.0_dp, moa, work, 0.0_dp, ksa)
1695
1696 ! Apply level-shifting using 50:50 split of the shift (could be relaxed)
1697
1698 DO imo = homob + 1, homoa
1699 CALL cp_fm_add_to_element(ksa, imo, imo, 0.5_dp*level_shift_loc)
1700 END DO
1701 DO imo = homoa + 1, nmo
1702 CALL cp_fm_add_to_element(ksa, imo, imo, level_shift_loc)
1703 END DO
1704
1705 ELSE IF (.NOT. orthogonal_basis) THEN
1706
1707 ! Transform the current Kohn-Sham matrix to an orthogonal basis
1708 SELECT CASE (scf_env%cholesky_method)
1709 CASE (cholesky_reduce)
1710 CALL cp_fm_cholesky_reduce(ksa, ortho)
1711 CASE (cholesky_restore)
1712 CALL cp_fm_uplo_to_full(ksa, work)
1713 CALL cp_fm_cholesky_restore(ksa, nao, ortho, work, &
1714 "SOLVE", pos="RIGHT")
1715 CALL cp_fm_cholesky_restore(work, nao, ortho, ksa, &
1716 "SOLVE", pos="LEFT", transa="T")
1717 CASE (cholesky_inverse)
1718 CALL cp_fm_uplo_to_full(ksa, work)
1719 CALL cp_fm_cholesky_restore(ksa, nao, ortho, work, &
1720 "MULTIPLY", pos="RIGHT")
1721 CALL cp_fm_cholesky_restore(work, nao, ortho, ksa, &
1722 "MULTIPLY", pos="LEFT", transa="T")
1723 CASE (cholesky_off)
1724 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksa, ortho, 0.0_dp, work)
1725 CALL parallel_gemm("N", "N", nao, nao, nao, 1.0_dp, ortho, work, 0.0_dp, ksa)
1726 END SELECT
1727
1728 END IF
1729
1730 ! Diagonalization of the ROKS operator matrix
1731
1732 CALL choose_eigv_solver(ksa, work, eiga)
1733
1734 ! Back-transformation of the orthonormal eigenvectors if needed
1735
1736 IF (level_shift_loc /= 0.0_dp) THEN
1737 ! Use old MO set for back-transformation if level-shifting was applied
1738 CALL cp_fm_to_fm(moa, ortho)
1739 CALL parallel_gemm("N", "N", nao, nmo, nao, 1.0_dp, ortho, work, 0.0_dp, moa)
1740 ELSE
1741 IF (orthogonal_basis) THEN
1742 CALL cp_fm_to_fm(work, moa)
1743 ELSE
1744 SELECT CASE (scf_env%cholesky_method)
1745 CASE (cholesky_reduce, cholesky_restore)
1746 CALL cp_fm_cholesky_restore(work, nmo, ortho, moa, "SOLVE")
1747 CASE (cholesky_inverse)
1748 CALL cp_fm_cholesky_restore(work, nmo, ortho, moa, "MULTIPLY")
1749 CASE (cholesky_off)
1750 CALL parallel_gemm("N", "N", nao, nmo, nao, 1.0_dp, ortho, work, 0.0_dp, moa)
1751 END SELECT
1752 END IF
1753 END IF
1754
1755 ! Correct MO eigenvalues, if level-shifting was applied
1756
1757 IF (level_shift_loc /= 0.0_dp) THEN
1758 DO imo = homob + 1, homoa
1759 eiga(imo) = eiga(imo) - 0.5_dp*level_shift_loc
1760 END DO
1761 DO imo = homoa + 1, nmo
1762 eiga(imo) = eiga(imo) - level_shift_loc
1763 END DO
1764 END IF
1765
1766 ! Update also the beta MO set
1767
1768 eigb(:) = eiga(:)
1769 CALL cp_fm_to_fm(moa, mob)
1770
1771 ! Calculate the new alpha and beta density matrix
1772
1773 ! does not yet handle k-points
1774 CALL calculate_density_matrix(mos(1), scf_env%p_mix_new(1, 1)%matrix)
1775 CALL calculate_density_matrix(mos(2), scf_env%p_mix_new(2, 1)%matrix)
1776
1777 CALL timestop(handle)
1778
1779 END SUBROUTINE do_roks_diag
1780
1781! **************************************************************************************************
1782!> \brief iterative diagonalization using the block Krylov-space approach
1783!> \param scf_env ...
1784!> \param mos ...
1785!> \param matrix_ks ...
1786!> \param scf_control ...
1787!> \param scf_section ...
1788!> \param check_moconv_only ...
1789!> \param
1790!> \par History
1791!> 05.2009 created [MI]
1792! **************************************************************************************************
1793
1794 SUBROUTINE do_block_krylov_diag(scf_env, mos, matrix_ks, &
1795 scf_control, scf_section, check_moconv_only)
1796
1797 TYPE(qs_scf_env_type), POINTER :: scf_env
1798 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1799 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1800 TYPE(scf_control_type), POINTER :: scf_control
1801 TYPE(section_vals_type), POINTER :: scf_section
1802 LOGICAL, INTENT(IN), OPTIONAL :: check_moconv_only
1803
1804 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_block_krylov_diag'
1805 REAL(kind=dp), PARAMETER :: rone = 1.0_dp, rzero = 0.0_dp
1806
1807 INTEGER :: handle, homo, ispin, iter, nao, nmo, &
1808 output_unit
1809 LOGICAL :: converged, my_check_moconv_only
1810 REAL(dp) :: eps_iter, t1, t2
1811 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues
1812 TYPE(cp_fm_type), POINTER :: c0, c1, chc, evec, ks, mo_coeff, ortho, &
1813 work
1814 TYPE(cp_logger_type), POINTER :: logger
1815
1816 logger => cp_get_default_logger()
1817 CALL timeset(routinen, handle)
1818
1819 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%LANCZOS", &
1820 extension=".scfLog")
1821
1822 my_check_moconv_only = .false.
1823 IF (PRESENT(check_moconv_only)) my_check_moconv_only = check_moconv_only
1824
1825 NULLIFY (mo_coeff, ortho, work, ks)
1826 NULLIFY (mo_eigenvalues)
1827 NULLIFY (c0, c1)
1828
1829 IF (scf_env%cholesky_method == cholesky_inverse) THEN
1830 ortho => scf_env%ortho_m1
1831 ELSE
1832 ortho => scf_env%ortho
1833 END IF
1834 work => scf_env%scf_work2
1835
1836 DO ispin = 1, SIZE(matrix_ks)
1837 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, &
1838 scf_env%scf_work1(ispin))
1839 END DO
1840
1841 IF (scf_env%mixing_method == 1) THEN
1842 scf_env%iter_param = scf_env%p_mix_alpha
1843 scf_env%iter_method = "P_Mix/Lanczos"
1844 ELSE
1845! scf_env%iter_param = scf_env%mixing_store%alpha
1846 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Lanc."
1847 END IF
1848
1849 DO ispin = 1, SIZE(matrix_ks)
1850
1851 ks => scf_env%scf_work1(ispin)
1852 CALL cp_fm_uplo_to_full(ks, work)
1853
1854 CALL get_mo_set(mo_set=mos(ispin), &
1855 nao=nao, &
1856 nmo=nmo, &
1857 homo=homo, &
1858 eigenvalues=mo_eigenvalues, &
1859 mo_coeff=mo_coeff)
1860
1861 NULLIFY (c0, c1)
1862 c0 => scf_env%krylov_space%mo_conv(ispin)
1863 c1 => scf_env%krylov_space%mo_refine(ispin)
1864 SELECT CASE (scf_env%cholesky_method)
1865 CASE (cholesky_reduce)
1866 CALL cp_fm_cholesky_reduce(ks, ortho)
1867 CALL cp_fm_uplo_to_full(ks, work)
1868 CALL cp_fm_cholesky_restore(mo_coeff, nmo, ortho, c0, "MULTIPLY")
1869 CASE (cholesky_restore)
1870 CALL cp_fm_cholesky_restore(ks, nao, ortho, work, &
1871 "SOLVE", pos="RIGHT")
1872 CALL cp_fm_cholesky_restore(work, nao, ortho, ks, &
1873 "SOLVE", pos="LEFT", transa="T")
1874 CALL cp_fm_cholesky_restore(mo_coeff, nmo, ortho, c0, "MULTIPLY")
1875 CASE (cholesky_inverse)
1876 CALL cp_fm_cholesky_restore(ks, nao, ortho, work, &
1877 "MULTIPLY", pos="RIGHT")
1878 CALL cp_fm_cholesky_restore(work, nao, ortho, ks, &
1879 "MULTIPLY", pos="LEFT", transa="T")
1880 CALL cp_fm_cholesky_restore(mo_coeff, nmo, ortho, c0, "SOLVE")
1881 END SELECT
1882
1883 scf_env%krylov_space%nmo_nc = nmo
1884 scf_env%krylov_space%nmo_conv = 0
1885
1886 t1 = m_walltime()
1887 IF (output_unit > 0) THEN
1888 WRITE (output_unit, "(/T15,A)") '<<<<<<<<< LANCZOS REFINEMENT <<<<<<<<<<'
1889 WRITE (output_unit, "(T8,A,T15,A,T23,A,T36,A,T49,A,T60,A,/,T8,A)") &
1890 " Spin ", " Cycle ", &
1891 " conv. MOS ", " B2MAX ", " B2MIN ", " Time", repeat("-", 60)
1892 END IF
1893 eps_iter = max(scf_env%krylov_space%eps_conv, scf_env%krylov_space%eps_adapt*scf_env%iter_delta)
1894 iter = 0
1895 converged = .false.
1896 !Check convergence of MOS
1897 IF (my_check_moconv_only) THEN
1898
1899 CALL lanczos_refinement(scf_env%krylov_space, ks, c0, c1, mo_eigenvalues, &
1900 nao, eps_iter, ispin, check_moconv_only=my_check_moconv_only)
1901 t2 = m_walltime()
1902 IF (output_unit > 0) &
1903 WRITE (output_unit, '(T8,I3,T16,I5,T24,I6,T33,E12.4,2x,E12.4,T60,F8.3)') &
1904 ispin, iter, scf_env%krylov_space%nmo_conv, &
1905 scf_env%krylov_space%max_res_norm, scf_env%krylov_space%min_res_norm, t2 - t1
1906
1907 cycle
1908 ELSE
1909 !Block Lanczos refinement
1910 DO iter = 1, scf_env%krylov_space%max_iter
1911 CALL lanczos_refinement_2v(scf_env%krylov_space, ks, c0, c1, mo_eigenvalues, &
1912 nao, eps_iter, ispin)
1913 t2 = m_walltime()
1914 IF (output_unit > 0) THEN
1915 WRITE (output_unit, '(T8,I3,T16,I5,T24,I6,T33,E12.4,2x,E12.4,T60,F8.3)') &
1916 ispin, iter, scf_env%krylov_space%nmo_conv, &
1917 scf_env%krylov_space%max_res_norm, scf_env%krylov_space%min_res_norm, t2 - t1
1918 END IF
1919 t1 = m_walltime()
1920 IF (scf_env%krylov_space%max_res_norm < eps_iter) THEN
1921 converged = .true.
1922 IF (output_unit > 0) WRITE (output_unit, *) &
1923 " Reached convergence in ", iter, " iterations "
1924 EXIT
1925 END IF
1926 END DO
1927
1928 IF (.NOT. converged .AND. output_unit > 0) THEN
1929 WRITE (output_unit, "(T4, A)") " WARNING Lanczos refinement could "// &
1930 "not converge all the mos:"
1931 WRITE (output_unit, "(T40,A,T70,I10)") " number of not converged mos ", &
1932 scf_env%krylov_space%nmo_nc
1933 WRITE (output_unit, "(T40,A,T70,E10.2)") " max norm of the residual ", &
1934 scf_env%krylov_space%max_res_norm
1935
1936 END IF
1937
1938 ! For the moment skip the re-orthogonalization
1939 IF (.false.) THEN
1940 !Re-orthogonalization
1941 NULLIFY (chc, evec)
1942 chc => scf_env%krylov_space%chc_mat(ispin)
1943 evec => scf_env%krylov_space%c_vec(ispin)
1944 CALL parallel_gemm('N', 'N', nao, nmo, nao, rone, ks, c0, rzero, work)
1945 CALL parallel_gemm('T', 'N', nmo, nmo, nao, rone, c0, work, rzero, chc)
1946 !Diagonalize (C^t)HC
1947 CALL choose_eigv_solver(chc, evec, mo_eigenvalues)
1948 !Rotate the C vectors
1949 CALL parallel_gemm('N', 'N', nao, nmo, nmo, rone, c0, evec, rzero, c1)
1950 c0 => scf_env%krylov_space%mo_refine(ispin)
1951 END IF
1952
1953 IF (scf_env%cholesky_method == cholesky_inverse) THEN
1954 CALL cp_fm_cholesky_restore(c0, nmo, ortho, mo_coeff, "MULTIPLY")
1955 ELSE
1956 CALL cp_fm_cholesky_restore(c0, nmo, ortho, mo_coeff, "SOLVE")
1957 END IF
1958
1959 CALL set_mo_occupation(mo_set=mos(ispin), &
1960 smear=scf_control%smear)
1961
1962 ! does not yet handle k-points
1963 CALL calculate_density_matrix(mos(ispin), &
1964 scf_env%p_mix_new(ispin, 1)%matrix)
1965 END IF
1966 END DO ! ispin
1967
1968 IF (output_unit > 0) THEN
1969 WRITE (output_unit, "(T15,A/)") '<<<<<<<<< END LANCZOS REFINEMENT <<<<<<<<<<'
1970 END IF
1971
1972 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
1973 "PRINT%LANCZOS")
1974
1975 CALL timestop(handle)
1976
1977 END SUBROUTINE do_block_krylov_diag
1978
1979! **************************************************************************************************
1980!> \brief iterative diagonalization using the block davidson space approach
1981!> \param qs_env ...
1982!> \param scf_env ...
1983!> \param mos ...
1984!> \param matrix_ks ...
1985!> \param matrix_s ...
1986!> \param scf_control ...
1987!> \param scf_section ...
1988!> \param check_moconv_only ...
1989!> \param
1990!> \par History
1991!> 05.2011 created [MI]
1992! **************************************************************************************************
1993
1994 SUBROUTINE do_block_davidson_diag(qs_env, scf_env, mos, matrix_ks, matrix_s, &
1995 scf_control, scf_section, check_moconv_only)
1996
1997 TYPE(qs_environment_type), POINTER :: qs_env
1998 TYPE(qs_scf_env_type), POINTER :: scf_env
1999 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
2000 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
2001 TYPE(scf_control_type), POINTER :: scf_control
2002 TYPE(section_vals_type), POINTER :: scf_section
2003 LOGICAL, INTENT(IN), OPTIONAL :: check_moconv_only
2004
2005 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_block_davidson_diag'
2006
2007 INTEGER :: handle, ispin, nspins, output_unit
2008 LOGICAL :: do_prec, my_check_moconv_only
2009 TYPE(cp_logger_type), POINTER :: logger
2010
2011 logger => cp_get_default_logger()
2012 CALL timeset(routinen, handle)
2013
2014 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DAVIDSON", &
2015 extension=".scfLog")
2016
2017 IF (output_unit > 0) &
2018 WRITE (output_unit, "(/T15,A)") '<<<<<<<<< DAVIDSON ITERATIONS <<<<<<<<<<'
2019
2020 IF (scf_env%mixing_method == 1) THEN
2021 scf_env%iter_param = scf_env%p_mix_alpha
2022 scf_env%iter_method = "P_Mix/Dav."
2023 ELSE
2024 scf_env%iter_param = scf_env%mixing_store%alpha
2025 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Dav."
2026 END IF
2027
2028 my_check_moconv_only = .false.
2029 IF (PRESENT(check_moconv_only)) my_check_moconv_only = check_moconv_only
2030 do_prec = .false.
2031 IF (scf_env%block_davidson_env(1)%prec_type /= 0 .AND. &
2032 scf_env%iter_count >= scf_env%block_davidson_env(1)%first_prec) THEN
2033 do_prec = .true.
2034 END IF
2035
2036 nspins = SIZE(matrix_ks)
2037
2038 IF (do_prec .AND. (scf_env%iter_count == scf_env%block_davidson_env(1)%first_prec .OR. &
2039 modulo(scf_env%iter_count, scf_env%block_davidson_env(1)%niter_new_prec) == 0)) THEN
2040 CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
2041 prec_type=scf_env%block_davidson_env(1)%prec_type, nspins=nspins)
2042 CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
2043 scf_env%block_davidson_env(1)%prec_type, &
2044 scf_env%block_davidson_env(1)%solver_type, &
2045 scf_env%block_davidson_env(1)%energy_gap, nspins, &
2046 convert_to_dbcsr=scf_env%block_davidson_env(1)%use_sparse_mos, &
2047 full_mo_set=.true.)
2048 END IF
2049
2050 DO ispin = 1, nspins
2051 IF (scf_env%block_davidson_env(ispin)%use_sparse_mos) THEN
2052 IF (.NOT. do_prec) THEN
2053 CALL generate_extended_space_sparse(scf_env%block_davidson_env(ispin), mos(ispin), &
2054 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit)
2055 ELSE
2056 CALL generate_extended_space_sparse(scf_env%block_davidson_env(ispin), mos(ispin), &
2057 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit, &
2058 scf_env%ot_preconditioner(ispin)%preconditioner)
2059 END IF
2060
2061 ELSE
2062 IF (.NOT. do_prec) THEN
2063 CALL generate_extended_space(scf_env%block_davidson_env(ispin), mos(ispin), &
2064 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit)
2065 ELSE
2066 CALL generate_extended_space(scf_env%block_davidson_env(ispin), mos(ispin), &
2067 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit, &
2068 scf_env%ot_preconditioner(ispin)%preconditioner)
2069 END IF
2070 END IF
2071 END DO !ispin
2072
2073 CALL set_mo_occupation(mo_array=mos, &
2074 smear=scf_control%smear)
2075
2076 DO ispin = 1, nspins
2077 ! does not yet handle k-points
2078 CALL calculate_density_matrix(mos(ispin), &
2079 scf_env%p_mix_new(ispin, 1)%matrix)
2080 END DO
2081
2082 IF (output_unit > 0) THEN
2083 WRITE (output_unit, "(T15,A/)") '<<<<<<<<< END DAVIDSON ITERATION <<<<<<<<<<'
2084 END IF
2085
2086 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
2087 "PRINT%DAVIDSON")
2088
2089 CALL timestop(handle)
2090
2091 END SUBROUTINE do_block_davidson_diag
2092
2093! **************************************************************************************************
2094!> \brief Kpoint diagonalization routine
2095!> Transforms matrices to kpoint, distributes kpoint groups, performs diagonalization
2096!> \param matrix_s Overlap matrices (RS indices, global)
2097!> \param kpoints Kpoint environment
2098!> \param fmwork full matrices distributed over all groups
2099!> \par History
2100!> 02.2026 created [JGH]
2101! **************************************************************************************************
2102 SUBROUTINE diag_kp_smat(matrix_s, kpoints, fmwork)
2103
2104 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s
2105 TYPE(kpoint_type), POINTER :: kpoints
2106 TYPE(cp_fm_type), DIMENSION(:) :: fmwork
2107
2108 CHARACTER(len=*), PARAMETER :: routinen = 'diag_kp_smat'
2109 COMPLEX(KIND=dp), PARAMETER :: cone = (1.0_dp, 0.0_dp), &
2110 czero = (0.0_dp, 0.0_dp)
2111
2112 COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:) :: ceig
2113 INTEGER :: handle, igroup, ik, ikp, indx, kplocal, &
2114 nao, nkp, nkp_groups
2115 INTEGER, DIMENSION(2) :: kp_range
2116 INTEGER, DIMENSION(:, :), POINTER :: kp_dist
2117 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
2118 LOGICAL :: my_kpgrp, use_real_wfn
2119 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues
2120 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
2121 TYPE(copy_info_type), ALLOCATABLE, DIMENSION(:, :) :: info
2122 TYPE(cp_cfm_type) :: csmat, cwork
2123 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_ao_fm_pools
2124 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
2125 TYPE(cp_fm_type) :: fmdummy, fmlocal, rsmat
2126 TYPE(dbcsr_type), POINTER :: cmatrix, rmatrix, tmpmat
2127 TYPE(kpoint_env_type), POINTER :: kp
2128 TYPE(mp_para_env_type), POINTER :: para_env
2129 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
2130 POINTER :: sab_nl
2131 TYPE(qs_matrix_pools_type), POINTER :: mpools
2132
2133 CALL timeset(routinen, handle)
2134
2135 NULLIFY (sab_nl)
2136 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp, use_real_wfn=use_real_wfn, kp_range=kp_range, &
2137 nkp_groups=nkp_groups, kp_dist=kp_dist, sab_nl=sab_nl, &
2138 cell_to_index=cell_to_index)
2139 cpassert(ASSOCIATED(sab_nl))
2140 kplocal = kp_range(2) - kp_range(1) + 1
2141
2142 ! allocate some work matrices
2143 ALLOCATE (rmatrix, cmatrix, tmpmat)
2144 CALL dbcsr_create(rmatrix, template=matrix_s(1, 1)%matrix, &
2145 matrix_type=dbcsr_type_symmetric)
2146 CALL dbcsr_create(cmatrix, template=matrix_s(1, 1)%matrix, &
2147 matrix_type=dbcsr_type_antisymmetric)
2148 CALL dbcsr_create(tmpmat, template=matrix_s(1, 1)%matrix, &
2149 matrix_type=dbcsr_type_no_symmetry)
2150 CALL cp_dbcsr_alloc_block_from_nbl(rmatrix, sab_nl)
2151 CALL cp_dbcsr_alloc_block_from_nbl(cmatrix, sab_nl)
2152
2153 ! fm pools to be used within a kpoint group
2154 CALL get_kpoint_info(kpoints, mpools=mpools)
2155 CALL mpools_get(mpools, ao_ao_fm_pools=ao_ao_fm_pools)
2156
2157 CALL fm_pool_create_fm(ao_ao_fm_pools(1)%pool, fmlocal)
2158 CALL cp_fm_get_info(fmlocal, matrix_struct=matrix_struct)
2159
2160 IF (use_real_wfn) THEN
2161 CALL cp_fm_create(rsmat, matrix_struct)
2162 ELSE
2163 CALL cp_cfm_create(csmat, matrix_struct)
2164 CALL cp_cfm_create(cwork, matrix_struct)
2165 END IF
2166
2167 CALL cp_fm_get_info(fmwork(1), nrow_global=nao)
2168 ALLOCATE (eigenvalues(nao), ceig(nao))
2169
2170 para_env => kpoints%blacs_env_all%para_env
2171 ALLOCATE (info(kplocal*nkp_groups, 2))
2172
2173 ! Setup and start all the communication
2174 indx = 0
2175 DO ikp = 1, kplocal
2176 DO igroup = 1, nkp_groups
2177 ! number of current kpoint
2178 ik = kp_dist(1, igroup) + ikp - 1
2179 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
2180 indx = indx + 1
2181 IF (use_real_wfn) THEN
2182 CALL dbcsr_set(rmatrix, 0.0_dp)
2183 CALL rskp_transform(rmatrix=rmatrix, rsmat=matrix_s, ispin=1, &
2184 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
2185 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
2186 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1))
2187 ELSE
2188 CALL dbcsr_set(rmatrix, 0.0_dp)
2189 CALL dbcsr_set(cmatrix, 0.0_dp)
2190 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=matrix_s, ispin=1, &
2191 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
2192 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
2193 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1))
2194 CALL dbcsr_desymmetrize(cmatrix, tmpmat)
2195 CALL copy_dbcsr_to_fm(tmpmat, fmwork(2))
2196 END IF
2197 ! transfer to kpoint group
2198 ! redistribution of matrices, new blacs environment
2199 ! fmwork -> fmlocal -> rsmat/csmat
2200 IF (use_real_wfn) THEN
2201 IF (my_kpgrp) THEN
2202 CALL cp_fm_start_copy_general(fmwork(1), rsmat, para_env, info(indx, 1))
2203 ELSE
2204 CALL cp_fm_start_copy_general(fmwork(1), fmdummy, para_env, info(indx, 1))
2205 END IF
2206 ELSE
2207 IF (my_kpgrp) THEN
2208 CALL cp_fm_start_copy_general(fmwork(1), fmlocal, para_env, info(indx, 1))
2209 CALL cp_fm_start_copy_general(fmwork(2), fmlocal, para_env, info(indx, 2))
2210 ELSE
2211 CALL cp_fm_start_copy_general(fmwork(1), fmdummy, para_env, info(indx, 1))
2212 CALL cp_fm_start_copy_general(fmwork(2), fmdummy, para_env, info(indx, 2))
2213 END IF
2214 END IF
2215 END DO
2216 END DO
2217
2218 ! Finish communication then diagonalise in each group
2219 indx = 0
2220 DO ikp = 1, kplocal
2221 DO igroup = 1, nkp_groups
2222 ! number of current kpoint
2223 ik = kp_dist(1, igroup) + ikp - 1
2224 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
2225 indx = indx + 1
2226 IF (my_kpgrp) THEN
2227 IF (use_real_wfn) THEN
2228 CALL cp_fm_finish_copy_general(rsmat, info(indx, 1))
2229 ELSE
2230 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 1))
2231 CALL cp_cfm_scale_and_add_fm(z_zero, csmat, z_one, fmlocal)
2232 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 2))
2233 CALL cp_cfm_scale_and_add_fm(z_one, csmat, gaussi, fmlocal)
2234 END IF
2235 END IF
2236 END DO
2237
2238 ! Each kpoint group has now information on a kpoint to be diagonalized
2239 ! Eigensolver Hermite or Symmetric
2240 kp => kpoints%kp_env(ikp)%kpoint_env
2241 IF (use_real_wfn) THEN
2242 CALL choose_eigv_solver(rsmat, fmlocal, eigenvalues)
2243 ELSE
2244 CALL cp_cfm_heevd(csmat, cwork, eigenvalues)
2245 END IF
2246 cpassert(all(eigenvalues(1:nao) >= 0.0_dp))
2247 IF (use_real_wfn) THEN
2248 CALL cp_fm_release(kp%shalf)
2249 CALL cp_fm_create(kp%shalf, matrix_struct)
2250 eigenvalues(1:nao) = sqrt(eigenvalues(1:nao))
2251 CALL cp_fm_to_fm(fmlocal, rsmat)
2252 CALL cp_fm_column_scale(rsmat, eigenvalues)
2253 CALL parallel_gemm("N", "T", nao, nao, nao, 1.0_dp, rsmat, fmlocal, &
2254 0.0_dp, kp%shalf)
2255 ELSE
2256 CALL cp_cfm_release(kp%cshalf)
2257 CALL cp_cfm_create(kp%cshalf, matrix_struct)
2258 ceig(1:nao) = sqrt(eigenvalues(1:nao))
2259 CALL cp_cfm_to_cfm(cwork, csmat)
2260 CALL cp_cfm_column_scale(csmat, ceig)
2261 CALL parallel_gemm("N", "C", nao, nao, nao, cone, csmat, cwork, &
2262 czero, kp%cshalf)
2263 END IF
2264 END DO
2265
2266 ! Clean up communication
2267 indx = 0
2268 DO ikp = 1, kplocal
2269 DO igroup = 1, nkp_groups
2270 ! number of current kpoint
2271 ik = kp_dist(1, igroup) + ikp - 1
2272 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
2273 indx = indx + 1
2274 IF (use_real_wfn) THEN
2275 CALL cp_fm_cleanup_copy_general(info(indx, 1))
2276 ELSE
2277 CALL cp_fm_cleanup_copy_general(info(indx, 1))
2278 CALL cp_fm_cleanup_copy_general(info(indx, 2))
2279 END IF
2280 END DO
2281 END DO
2282
2283 ! All done
2284 DEALLOCATE (info)
2285 DEALLOCATE (eigenvalues, ceig)
2286
2287 CALL dbcsr_deallocate_matrix(rmatrix)
2288 CALL dbcsr_deallocate_matrix(cmatrix)
2289 CALL dbcsr_deallocate_matrix(tmpmat)
2290
2291 IF (use_real_wfn) THEN
2292 CALL cp_fm_release(rsmat)
2293 ELSE
2294 CALL cp_cfm_release(csmat)
2295 CALL cp_cfm_release(cwork)
2296 END IF
2297 CALL fm_pool_give_back_fm(ao_ao_fm_pools(1)%pool, fmlocal)
2298
2299 CALL timestop(handle)
2300
2301 END SUBROUTINE diag_kp_smat
2302
2303END 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:89
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:84
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:48
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:351
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:633
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:1194
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:552
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:214
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:1948
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:1812
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:625
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:287
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:229
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:1645
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:2023
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:1087
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:169
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:2170
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:1959
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:1063
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::core_guess
integer, parameter, public core_guess
Definition input_constants.F:204
input_constants::cholesky_restore
integer, parameter, public cholesky_restore
Definition input_constants.F:198
input_constants::cholesky_dbcsr
integer, parameter, public cholesky_dbcsr
Definition input_constants.F:198
input_constants::cholesky_off
integer, parameter, public cholesky_off
Definition input_constants.F:198
input_constants::cholesky_reduce
integer, parameter, public cholesky_reduce
Definition input_constants.F:198
input_constants::high_spin_roks
integer, parameter, public high_spin_roks
Definition input_constants.F:796
input_constants::cholesky_inverse
integer, parameter, public cholesky_inverse
Definition input_constants.F:198
input_constants::general_roks
integer, parameter, public general_roks
Definition input_constants.F:796
input_constants::restart_guess
integer, parameter, public restart_guess
Definition input_constants.F:204
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::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:858
kpoint_methods::kpoint_density_transform
subroutine, public kpoint_density_transform(kpoint, denmat, wtype, tempmat, sab_nl, fmwork, for_aux_fit, pmat_ext)
generate real space density matrices in DBCSR format
Definition kpoint_methods.F:1408
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:1197
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:958
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)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:501
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:136
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:153
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:48
qs_density_mixing_types::gspace_mixing_nr
integer, parameter, public gspace_mixing_nr
Definition qs_density_mixing_types.F:48
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:66
qs_ks_methods
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition qs_ks_methods.F:22
qs_ks_methods::qs_ks_update_qs_env
subroutine, public qs_ks_update_qs_env(qs_env, calculate_forces, just_energy, print_active)
updates the Kohn Sham matrix of the given qs_env (facility method)
Definition qs_ks_methods.F:1115
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::qs_ks_did_change
subroutine, public qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, potential_changed, full_reset)
tells that some of the things relevant to the ks calculation did change. has to be called when change...
Definition qs_ks_types.F:956
qs_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:655
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:399
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:112
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:59
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:399
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:1250
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:1416
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:1996
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:1522
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:794
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:1042
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:1796
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:1320
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:440
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:2103
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:654
cp_control_types::hairy_probes_type
Definition cp_control_types.F:46
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:141
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:115
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:82
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:166
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:125