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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 2000-2025 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_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 USE cp_cfm_types, ONLY: cp_cfm_create,&
23 cp_cfm_release,&
24 cp_cfm_to_cfm,&
25 cp_cfm_to_fm,&
26 cp_cfm_type
27 USE cp_control_types, ONLY: dft_control_type,&
28 hairy_probes_type
29 USE cp_dbcsr_api, ONLY: &
30 dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_p_type, &
31 dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, &
32 dbcsr_type_symmetric
33 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
34 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
35 copy_fm_to_dbcsr,&
36 cp_dbcsr_sm_fm_multiply,&
37 dbcsr_allocate_matrix_set
38 USE cp_fm_basic_linalg, ONLY: cp_fm_symm,&
39 cp_fm_uplo_to_full
40 USE cp_fm_cholesky, ONLY: cp_fm_cholesky_reduce,&
41 cp_fm_cholesky_restore
42 USE cp_fm_diag, ONLY: choose_eigv_solver,&
43 cp_fm_geeig,&
44 cp_fm_geeig_canon
45 USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
46 fm_pool_create_fm,&
47 fm_pool_give_back_fm
48 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
49 cp_fm_struct_release,&
50 cp_fm_struct_type
51 USE cp_fm_types, ONLY: &
52 copy_info_type, cp_fm_add_to_element, cp_fm_cleanup_copy_general, cp_fm_create, &
53 cp_fm_finish_copy_general, cp_fm_get_info, cp_fm_release, cp_fm_start_copy_general, &
54 cp_fm_to_fm, cp_fm_type
55 USE cp_log_handling, ONLY: cp_get_default_logger,&
56 cp_logger_type
57 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
58 cp_print_key_unit_nr
59 USE input_constants, ONLY: &
60 cholesky_dbcsr, cholesky_inverse, cholesky_off, cholesky_reduce, cholesky_restore, &
61 core_guess, general_roks, high_spin_roks, restart_guess
62 USE input_section_types, ONLY: section_vals_get_subs_vals,&
63 section_vals_type
64 USE kinds, ONLY: dp
65 USE kpoint_methods, ONLY: kpoint_density_matrices,&
66 kpoint_density_transform,&
67 kpoint_set_mo_occupation,&
68 rskp_transform
69 USE kpoint_types, ONLY: get_kpoint_info,&
70 kpoint_env_type,&
71 kpoint_type
72 USE machine, ONLY: m_flush,&
73 m_walltime
74 USE message_passing, ONLY: mp_para_env_type
75 USE parallel_gemm_api, ONLY: parallel_gemm
76 USE preconditioner, ONLY: prepare_preconditioner,&
77 restart_preconditioner
78 USE qs_density_matrices, ONLY: calculate_density_matrix
79 USE qs_density_mixing_types, ONLY: direct_mixing_nr,&
80 gspace_mixing_nr
81 USE qs_diis, ONLY: qs_diis_b_calc_err_kp,&
82 qs_diis_b_info_kp,&
83 qs_diis_b_step,&
84 qs_diis_b_step_kp
85 USE qs_energy_types, ONLY: qs_energy_type
86 USE qs_environment_types, ONLY: get_qs_env,&
87 qs_environment_type
88 USE qs_gspace_mixing, ONLY: gspace_mixing
89 USE qs_ks_methods, ONLY: qs_ks_update_qs_env
90 USE qs_ks_types, ONLY: qs_ks_did_change,&
91 qs_ks_env_type
92 USE qs_matrix_pools, ONLY: mpools_get,&
93 qs_matrix_pools_type
94 USE qs_mixing_utils, ONLY: charge_mixing_init,&
95 mixing_allocate,&
96 mixing_init,&
97 self_consistency_check
98 USE qs_mo_methods, ONLY: calculate_subspace_eigenvalues
99 USE qs_mo_occupation, ONLY: set_mo_occupation
100 USE qs_mo_types, ONLY: get_mo_set,&
101 mo_set_type
102 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
103 USE qs_ot_eigensolver, ONLY: ot_eigensolver
104 USE qs_rho_atom_types, ONLY: rho_atom_type
105 USE qs_rho_methods, ONLY: qs_rho_update_rho
106 USE qs_rho_types, ONLY: qs_rho_get,&
107 qs_rho_type
108 USE qs_scf_block_davidson, ONLY: generate_extended_space,&
109 generate_extended_space_sparse
110 USE qs_scf_lanczos, ONLY: lanczos_refinement,&
111 lanczos_refinement_2v
112 USE qs_scf_methods, ONLY: combine_ks_matrices,&
113 eigensolver,&
114 eigensolver_dbcsr,&
115 eigensolver_simple,&
116 eigensolver_symm,&
117 scf_env_density_mixing
118 USE qs_scf_types, ONLY: qs_scf_env_type,&
119 subspace_env_type
120 USE scf_control_types, ONLY: scf_control_type
121#include "./base/base_uses.f90"
122
123 IMPLICIT NONE
124
125 PRIVATE
126
127 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_diagonalization'
128
129 PUBLIC :: do_general_diag, do_general_diag_kp, do_roks_diag, &
130 do_special_diag, do_ot_diag, do_block_davidson_diag, &
131 do_block_krylov_diag, do_scf_diag_subspace, diag_subspace_allocate, general_eigenproblem
132
133CONTAINS
134
135! **************************************************************************************************
136!> \brief the inner loop of scf, specific to diagonalization with S matrix
137!> basically, in goes the ks matrix out goes a new p matrix
138!> \param scf_env ...
139!> \param mos ...
140!> \param matrix_ks ...
141!> \param matrix_s ...
142!> \param scf_control ...
143!> \param scf_section ...
144!> \param diis_step ...
145!> \par History
146!> 03.2006 created [Joost VandeVondele]
147! **************************************************************************************************
148
149 SUBROUTINE general_eigenproblem(scf_env, mos, matrix_ks, &
150 matrix_s, scf_control, scf_section, &
151 diis_step)
152
153 TYPE(qs_scf_env_type), POINTER :: scf_env
154 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
155 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
156 TYPE(scf_control_type), POINTER :: scf_control
157 TYPE(section_vals_type), POINTER :: scf_section
158 LOGICAL, INTENT(INOUT) :: diis_step
159
160 INTEGER :: ispin, nspin
161 LOGICAL :: do_level_shift, owns_ortho, use_jacobi
162 REAL(kind=dp) :: diis_error, eps_diis
163 TYPE(cp_fm_type), POINTER :: ortho
164 TYPE(dbcsr_type), POINTER :: ortho_dbcsr
165
166 nspin = SIZE(matrix_ks)
167 NULLIFY (ortho, ortho_dbcsr)
168
169 DO ispin = 1, nspin
170 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, &
171 scf_env%scf_work1(ispin))
172 END DO
173
174 eps_diis = scf_control%eps_diis
175
176 IF (scf_env%iter_count > 1 .AND. .NOT. scf_env%skip_diis) THEN
177 CALL qs_diis_b_step(scf_env%scf_diis_buffer, mos, scf_env%scf_work1, &
178 scf_env%scf_work2, scf_env%iter_delta, diis_error, diis_step, &
179 eps_diis, scf_control%nmixing, &
180 s_matrix=matrix_s, &
181 scf_section=scf_section)
182 ELSE
183 diis_step = .false.
184 END IF
185
186 do_level_shift = ((scf_control%level_shift /= 0.0_dp) .AND. &
187 ((scf_control%density_guess == core_guess) .OR. &
188 (scf_env%iter_count > 1)))
189
190 IF ((scf_env%iter_count > 1) .AND. &
191 (scf_env%iter_delta < scf_control%diagonalization%eps_jacobi)) THEN
192 use_jacobi = .true.
193 ELSE
194 use_jacobi = .false.
195 END IF
196
197 IF (diis_step) THEN
198 scf_env%iter_param = diis_error
199 IF (use_jacobi) THEN
200 scf_env%iter_method = "DIIS/Jacobi"
201 ELSE
202 scf_env%iter_method = "DIIS/Diag."
203 END IF
204 ELSE
205 IF (scf_env%mixing_method == 0) THEN
206 scf_env%iter_method = "NoMix/Diag."
207 ELSE IF (scf_env%mixing_method == 1) THEN
208 scf_env%iter_param = scf_env%p_mix_alpha
209 IF (use_jacobi) THEN
210 scf_env%iter_method = "P_Mix/Jacobi"
211 ELSE
212 scf_env%iter_method = "P_Mix/Diag."
213 END IF
214 ELSEIF (scf_env%mixing_method > 1) THEN
215 scf_env%iter_param = scf_env%mixing_store%alpha
216 IF (use_jacobi) THEN
217 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Jacobi"
218 ELSE
219 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Diag."
220 END IF
221 END IF
222 END IF
223
224 IF (scf_env%cholesky_method == cholesky_dbcsr) THEN
225 ortho_dbcsr => scf_env%ortho_dbcsr
226 DO ispin = 1, nspin
227 CALL eigensolver_dbcsr(matrix_ks=matrix_ks(ispin)%matrix, matrix_ks_fm=scf_env%scf_work1(ispin), &
228 mo_set=mos(ispin), &
229 ortho_dbcsr=ortho_dbcsr, &
230 ksbuf1=scf_env%buf1_dbcsr, ksbuf2=scf_env%buf2_dbcsr)
231 END DO
232
233 ELSE IF (scf_env%cholesky_method > cholesky_off) THEN
234 IF (scf_env%cholesky_method == cholesky_inverse) THEN
235 ortho => scf_env%ortho_m1
236 ELSE
237 ortho => scf_env%ortho
238 END IF
239
240 owns_ortho = .false.
241 IF (.NOT. ASSOCIATED(ortho)) THEN
242 ALLOCATE (ortho)
243 owns_ortho = .true.
244 END IF
245
246 DO ispin = 1, nspin
247 IF (do_level_shift) THEN
248 CALL eigensolver(matrix_ks_fm=scf_env%scf_work1(ispin), &
249 mo_set=mos(ispin), &
250 ortho=ortho, &
251 work=scf_env%scf_work2, &
252 cholesky_method=scf_env%cholesky_method, &
253 do_level_shift=do_level_shift, &
254 level_shift=scf_control%level_shift, &
255 matrix_u_fm=scf_env%ortho, &
256 use_jacobi=use_jacobi)
257 ELSE
258 CALL eigensolver(matrix_ks_fm=scf_env%scf_work1(ispin), &
259 mo_set=mos(ispin), &
260 ortho=ortho, &
261 work=scf_env%scf_work2, &
262 cholesky_method=scf_env%cholesky_method, &
263 do_level_shift=do_level_shift, &
264 level_shift=scf_control%level_shift, &
265 use_jacobi=use_jacobi)
266 END IF
267 END DO
268
269 IF (owns_ortho) DEALLOCATE (ortho)
270 ELSE
271 ortho => scf_env%ortho
272
273 owns_ortho = .false.
274 IF (.NOT. ASSOCIATED(ortho)) THEN
275 ALLOCATE (ortho)
276 owns_ortho = .true.
277 END IF
278
279 IF (do_level_shift) THEN
280 DO ispin = 1, nspin
281 IF (ASSOCIATED(scf_env%scf_work1_red) .AND. ASSOCIATED(scf_env%scf_work2_red) &
282 .AND. ASSOCIATED(scf_env%ortho_red) .AND. ASSOCIATED(scf_env%ortho_m1_red)) THEN
283 CALL eigensolver_symm(matrix_ks_fm=scf_env%scf_work1(ispin), &
284 mo_set=mos(ispin), &
285 ortho=ortho, &
286 work=scf_env%scf_work2, &
287 do_level_shift=do_level_shift, &
288 level_shift=scf_control%level_shift, &
289 matrix_u_fm=scf_env%ortho_m1, &
290 use_jacobi=use_jacobi, &
291 jacobi_threshold=scf_control%diagonalization%jacobi_threshold, &
292 matrix_ks_fm_red=scf_env%scf_work1_red(ispin), &
293 ortho_red=scf_env%ortho_red, &
294 work_red=scf_env%scf_work2_red, &
295 matrix_u_fm_red=scf_env%ortho_m1_red)
296 ELSE
297 CALL eigensolver_symm(matrix_ks_fm=scf_env%scf_work1(ispin), &
298 mo_set=mos(ispin), &
299 ortho=ortho, &
300 work=scf_env%scf_work2, &
301 do_level_shift=do_level_shift, &
302 level_shift=scf_control%level_shift, &
303 matrix_u_fm=scf_env%ortho_m1, &
304 use_jacobi=use_jacobi, &
305 jacobi_threshold=scf_control%diagonalization%jacobi_threshold)
306 END IF
307 END DO
308 ELSE
309 DO ispin = 1, nspin
310 IF (ASSOCIATED(scf_env%scf_work1_red) .AND. ASSOCIATED(scf_env%scf_work2_red) &
311 .AND. ASSOCIATED(scf_env%ortho_red)) THEN
312 CALL eigensolver_symm(matrix_ks_fm=scf_env%scf_work1(ispin), &
313 mo_set=mos(ispin), &
314 ortho=ortho, &
315 work=scf_env%scf_work2, &
316 do_level_shift=do_level_shift, &
317 level_shift=scf_control%level_shift, &
318 use_jacobi=use_jacobi, &
319 jacobi_threshold=scf_control%diagonalization%jacobi_threshold, &
320 matrix_ks_fm_red=scf_env%scf_work1_red(ispin), &
321 ortho_red=scf_env%ortho_red, &
322 work_red=scf_env%scf_work2_red)
323 ELSE
324 CALL eigensolver_symm(matrix_ks_fm=scf_env%scf_work1(ispin), &
325 mo_set=mos(ispin), &
326 ortho=ortho, &
327 work=scf_env%scf_work2, &
328 do_level_shift=do_level_shift, &
329 level_shift=scf_control%level_shift, &
330 use_jacobi=use_jacobi, &
331 jacobi_threshold=scf_control%diagonalization%jacobi_threshold)
332 END IF
333 END DO
334 END IF
335
336 IF (owns_ortho) DEALLOCATE (ortho)
337 END IF
338
339 END SUBROUTINE general_eigenproblem
340
341! **************************************************************************************************
342!> \brief ...
343!> \param scf_env ...
344!> \param mos ...
345!> \param matrix_ks ...
346!> \param matrix_s ...
347!> \param scf_control ...
348!> \param scf_section ...
349!> \param diis_step ...
350!> \param probe ...
351! **************************************************************************************************
352 SUBROUTINE do_general_diag(scf_env, mos, matrix_ks, &
353 matrix_s, scf_control, scf_section, &
354 diis_step, probe)
355
356 TYPE(qs_scf_env_type), POINTER :: scf_env
357 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
358 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
359 TYPE(scf_control_type), POINTER :: scf_control
360 TYPE(section_vals_type), POINTER :: scf_section
361 LOGICAL, INTENT(INOUT) :: diis_step
362 TYPE(hairy_probes_type), DIMENSION(:), OPTIONAL, &
363 POINTER :: probe
364
365 INTEGER :: ispin, nspin
366 REAL(kind=dp) :: total_zeff_corr
367
368 nspin = SIZE(matrix_ks)
369
370 CALL general_eigenproblem(scf_env, mos, matrix_ks, &
371 matrix_s, scf_control, scf_section, diis_step)
372
373 total_zeff_corr = 0.0_dp
374 total_zeff_corr = scf_env%sum_zeff_corr
375
376 IF (abs(total_zeff_corr) > 0.0_dp) THEN
377 CALL set_mo_occupation(mo_array=mos, &
378 smear=scf_control%smear, tot_zeff_corr=total_zeff_corr)
379 ELSE
380 IF (PRESENT(probe) .EQV. .true.) THEN
381 scf_control%smear%do_smear = .false.
382 CALL set_mo_occupation(mo_array=mos, &
383 smear=scf_control%smear, &
384 probe=probe)
385 ELSE
386 CALL set_mo_occupation(mo_array=mos, &
387 smear=scf_control%smear)
388 END IF
389 END IF
390
391 DO ispin = 1, nspin
392 CALL calculate_density_matrix(mos(ispin), &
393 scf_env%p_mix_new(ispin, 1)%matrix)
394 END DO
395
396 END SUBROUTINE do_general_diag
397
398! **************************************************************************************************
399!> \brief Kpoint diagonalization routine
400!> Transforms matrices to kpoint, distributes kpoint groups, performs
401!> general diagonalization (no storgae of overlap decomposition), stores
402!> MOs, calculates occupation numbers, calculates density matrices
403!> in kpoint representation, transforms density matrices to real space
404!> \param matrix_ks Kohn-sham matrices (RS indices, global)
405!> \param matrix_s Overlap matrices (RS indices, global)
406!> \param kpoints Kpoint environment
407!> \param scf_env SCF environment
408!> \param scf_control SCF control variables
409!> \param update_p ...
410!> \param diis_step ...
411!> \param diis_error ...
412!> \param qs_env ...
413!> \param probe ...
414!> \par History
415!> 08.2014 created [JGH]
416! **************************************************************************************************
417 SUBROUTINE do_general_diag_kp(matrix_ks, matrix_s, kpoints, scf_env, scf_control, update_p, &
418 diis_step, diis_error, qs_env, probe)
419
420 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
421 TYPE(kpoint_type), POINTER :: kpoints
422 TYPE(qs_scf_env_type), POINTER :: scf_env
423 TYPE(scf_control_type), POINTER :: scf_control
424 LOGICAL, INTENT(IN) :: update_p
425 LOGICAL, INTENT(INOUT) :: diis_step
426 REAL(dp), INTENT(INOUT), OPTIONAL :: diis_error
427 TYPE(qs_environment_type), OPTIONAL, POINTER :: qs_env
428 TYPE(hairy_probes_type), DIMENSION(:), OPTIONAL, &
429 POINTER :: probe
430
431 CHARACTER(len=*), PARAMETER :: routinen = 'do_general_diag_kp'
432 COMPLEX(KIND=dp), PARAMETER :: cone = cmplx(1.0_dp, 0.0_dp, kind=dp), &
433 czero = cmplx(0.0_dp, 0.0_dp, kind=dp), ione = cmplx(0.0_dp, 1.0_dp, kind=dp)
434
435 COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:) :: coeffs
436 INTEGER :: handle, ib, igroup, ik, ikp, indx, &
437 ispin, jb, kplocal, nb, nkp, &
438 nkp_groups, nspin
439 INTEGER, DIMENSION(2) :: kp_range
440 INTEGER, DIMENSION(:, :), POINTER :: kp_dist
441 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
442 LOGICAL :: do_diis, my_kpgrp, use_real_wfn
443 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
444 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
445 TYPE(copy_info_type), ALLOCATABLE, DIMENSION(:, :) :: info
446 TYPE(cp_cfm_type) :: cksmat, cmos, csmat, cwork
447 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_ao_fm_pools
448 TYPE(cp_fm_struct_type), POINTER :: matrix_struct, mo_struct
449 TYPE(cp_fm_type) :: fmdummy, fmlocal, rksmat, rsmat
450 TYPE(cp_fm_type), DIMENSION(:), POINTER :: fmwork
451 TYPE(cp_fm_type), POINTER :: imos, mo_coeff, rmos
452 TYPE(dbcsr_type), POINTER :: cmatrix, rmatrix, tmpmat
453 TYPE(kpoint_env_type), POINTER :: kp
454 TYPE(mp_para_env_type), POINTER :: para_env, para_env_global
455 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
456 POINTER :: sab_nl
457 TYPE(qs_matrix_pools_type), POINTER :: mpools
458 TYPE(section_vals_type), POINTER :: scf_section
459
460 CALL timeset(routinen, handle)
461
462 NULLIFY (sab_nl)
463 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp, use_real_wfn=use_real_wfn, kp_range=kp_range, &
464 nkp_groups=nkp_groups, kp_dist=kp_dist, sab_nl=sab_nl, &
465 cell_to_index=cell_to_index)
466 cpassert(ASSOCIATED(sab_nl))
467 kplocal = kp_range(2) - kp_range(1) + 1
468
469 !Whether we use DIIS for k-points
470 do_diis = .false.
471 IF (scf_env%iter_count > 1 .AND. .NOT. scf_env%skip_diis .AND. .NOT. use_real_wfn &
472 .AND. PRESENT(diis_error) .AND. PRESENT(qs_env)) do_diis = .true.
473
474 ! allocate some work matrices
475 ALLOCATE (rmatrix, cmatrix, tmpmat)
476 CALL dbcsr_create(rmatrix, template=matrix_ks(1, 1)%matrix, &
477 matrix_type=dbcsr_type_symmetric)
478 CALL dbcsr_create(cmatrix, template=matrix_ks(1, 1)%matrix, &
479 matrix_type=dbcsr_type_antisymmetric)
480 CALL dbcsr_create(tmpmat, template=matrix_ks(1, 1)%matrix, &
481 matrix_type=dbcsr_type_no_symmetry)
482 CALL cp_dbcsr_alloc_block_from_nbl(rmatrix, sab_nl)
483 CALL cp_dbcsr_alloc_block_from_nbl(cmatrix, sab_nl)
484
485 fmwork => scf_env%scf_work1
486
487 ! fm pools to be used within a kpoint group
488 CALL get_kpoint_info(kpoints, mpools=mpools)
489 CALL mpools_get(mpools, ao_ao_fm_pools=ao_ao_fm_pools)
490
491 CALL fm_pool_create_fm(ao_ao_fm_pools(1)%pool, fmlocal)
492 CALL cp_fm_get_info(fmlocal, matrix_struct=matrix_struct)
493
494 IF (use_real_wfn) THEN
495 CALL cp_fm_create(rksmat, matrix_struct)
496 CALL cp_fm_create(rsmat, matrix_struct)
497 ELSE
498 CALL cp_cfm_create(cksmat, matrix_struct)
499 CALL cp_cfm_create(csmat, matrix_struct)
500 CALL cp_cfm_create(cwork, matrix_struct)
501 kp => kpoints%kp_env(1)%kpoint_env
502 CALL get_mo_set(kp%mos(1, 1), mo_coeff=mo_coeff)
503 CALL cp_fm_get_info(mo_coeff, matrix_struct=mo_struct)
504 CALL cp_cfm_create(cmos, mo_struct)
505 END IF
506
507 para_env => kpoints%blacs_env_all%para_env
508 nspin = SIZE(matrix_ks, 1)
509 ALLOCATE (info(kplocal*nspin*nkp_groups, 4))
510
511 ! Setup and start all the communication
512 indx = 0
513 DO ikp = 1, kplocal
514 DO ispin = 1, nspin
515 DO igroup = 1, nkp_groups
516 ! number of current kpoint
517 ik = kp_dist(1, igroup) + ikp - 1
518 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
519 indx = indx + 1
520 IF (use_real_wfn) THEN
521 ! FT of matrices KS and S, then transfer to FM type
522 CALL dbcsr_set(rmatrix, 0.0_dp)
523 CALL rskp_transform(rmatrix=rmatrix, rsmat=matrix_ks, ispin=ispin, &
524 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
525 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
526 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1))
527 ! s matrix is not spin dependent
528 CALL dbcsr_set(rmatrix, 0.0_dp)
529 CALL rskp_transform(rmatrix=rmatrix, rsmat=matrix_s, ispin=1, &
530 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
531 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
532 CALL copy_dbcsr_to_fm(tmpmat, fmwork(3))
533 ELSE
534 ! FT of matrices KS and S, then transfer to FM type
535 CALL dbcsr_set(rmatrix, 0.0_dp)
536 CALL dbcsr_set(cmatrix, 0.0_dp)
537 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=matrix_ks, ispin=ispin, &
538 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
539 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
540 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1))
541 CALL dbcsr_desymmetrize(cmatrix, tmpmat)
542 CALL copy_dbcsr_to_fm(tmpmat, fmwork(2))
543 ! s matrix is not spin dependent, double the work
544 CALL dbcsr_set(rmatrix, 0.0_dp)
545 CALL dbcsr_set(cmatrix, 0.0_dp)
546 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=matrix_s, ispin=1, &
547 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
548 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
549 CALL copy_dbcsr_to_fm(tmpmat, fmwork(3))
550 CALL dbcsr_desymmetrize(cmatrix, tmpmat)
551 CALL copy_dbcsr_to_fm(tmpmat, fmwork(4))
552 END IF
553 ! transfer to kpoint group
554 ! redistribution of matrices, new blacs environment
555 ! fmwork -> fmlocal -> rksmat/cksmat
556 ! fmwork -> fmlocal -> rsmat/csmat
557 IF (use_real_wfn) THEN
558 IF (my_kpgrp) THEN
559 CALL cp_fm_start_copy_general(fmwork(1), rksmat, para_env, info(indx, 1))
560 CALL cp_fm_start_copy_general(fmwork(3), rsmat, para_env, info(indx, 2))
561 ELSE
562 CALL cp_fm_start_copy_general(fmwork(1), fmdummy, para_env, info(indx, 1))
563 CALL cp_fm_start_copy_general(fmwork(3), fmdummy, para_env, info(indx, 2))
564 END IF
565 ELSE
566 IF (my_kpgrp) THEN
567 CALL cp_fm_start_copy_general(fmwork(1), fmlocal, para_env, info(indx, 1))
568 CALL cp_fm_start_copy_general(fmwork(2), fmlocal, para_env, info(indx, 2))
569 CALL cp_fm_start_copy_general(fmwork(3), fmlocal, para_env, info(indx, 3))
570 CALL cp_fm_start_copy_general(fmwork(4), fmlocal, para_env, info(indx, 4))
571 ELSE
572 CALL cp_fm_start_copy_general(fmwork(1), fmdummy, para_env, info(indx, 1))
573 CALL cp_fm_start_copy_general(fmwork(2), fmdummy, para_env, info(indx, 2))
574 CALL cp_fm_start_copy_general(fmwork(3), fmdummy, para_env, info(indx, 3))
575 CALL cp_fm_start_copy_general(fmwork(4), fmdummy, para_env, info(indx, 4))
576 END IF
577 END IF
578 END DO
579 END DO
580 END DO
581
582 ! Finish communication then diagonalise in each group
583 IF (do_diis) THEN
584 CALL get_qs_env(qs_env, para_env=para_env_global)
585 scf_section => section_vals_get_subs_vals(qs_env%input, "DFT%SCF")
586 CALL qs_diis_b_info_kp(kpoints%scf_diis_buffer, ib, nb)
587 indx = 0
588 DO ikp = 1, kplocal
589 DO ispin = 1, nspin
590 DO igroup = 1, nkp_groups
591 ! number of current kpoint
592 ik = kp_dist(1, igroup) + ikp - 1
593 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
594 indx = indx + 1
595 IF (my_kpgrp) THEN
596 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 1))
597 CALL cp_cfm_scale_and_add_fm(czero, cksmat, cone, fmlocal)
598 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 2))
599 CALL cp_cfm_scale_and_add_fm(cone, cksmat, ione, fmlocal)
600 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 3))
601 CALL cp_cfm_scale_and_add_fm(czero, csmat, cone, fmlocal)
602 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 4))
603 CALL cp_cfm_scale_and_add_fm(cone, csmat, ione, fmlocal)
604 END IF
605 END DO !igroup
606
607 kp => kpoints%kp_env(ikp)%kpoint_env
608 CALL qs_diis_b_calc_err_kp(kpoints%scf_diis_buffer, ib, kp%mos, cksmat, csmat, &
609 ispin, ikp, kplocal, scf_section)
610
611 END DO !ispin
612 END DO !ikp
613
614 ALLOCATE (coeffs(nb))
615 CALL qs_diis_b_step_kp(kpoints%scf_diis_buffer, coeffs, ib, nb, scf_env%iter_delta, diis_error, &
616 diis_step, scf_control%eps_diis, nspin, nkp, kplocal, scf_control%nmixing, &
617 scf_section, para_env_global)
618
619 !build the ks matrices and idagonalize
620 DO ikp = 1, kplocal
621 DO ispin = 1, nspin
622 kp => kpoints%kp_env(ikp)%kpoint_env
623 CALL cp_cfm_to_cfm(kpoints%scf_diis_buffer%smat(ikp), csmat)
624
625 CALL cp_cfm_scale(czero, cksmat)
626 DO jb = 1, nb
627 CALL cp_cfm_scale_and_add(cone, cksmat, coeffs(jb), kpoints%scf_diis_buffer%param(jb, ispin, ikp))
628 END DO
629
630 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=rmos, eigenvalues=eigenvalues)
631 CALL get_mo_set(kp%mos(2, ispin), mo_coeff=imos)
632 IF (scf_env%cholesky_method == cholesky_off) THEN
633 CALL cp_cfm_geeig_canon(cksmat, csmat, cmos, eigenvalues, cwork, &
634 scf_control%eps_eigval)
635 ELSE
636 CALL cp_cfm_geeig(cksmat, csmat, cmos, eigenvalues, cwork)
637 END IF
638 ! copy eigenvalues to imag set (keep them in sync)
639 kp%mos(2, ispin)%eigenvalues = eigenvalues
640 ! split real and imaginary part of mos
641 CALL cp_cfm_to_fm(cmos, rmos, imos)
642 END DO
643 END DO
644
645 ELSE !no DIIS
646 diis_step = .false.
647 indx = 0
648 DO ikp = 1, kplocal
649 DO ispin = 1, nspin
650 DO igroup = 1, nkp_groups
651 ! number of current kpoint
652 ik = kp_dist(1, igroup) + ikp - 1
653 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
654 indx = indx + 1
655 IF (my_kpgrp) THEN
656 IF (use_real_wfn) THEN
657 CALL cp_fm_finish_copy_general(rksmat, info(indx, 1))
658 CALL cp_fm_finish_copy_general(rsmat, info(indx, 2))
659 ELSE
660 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 1))
661 CALL cp_cfm_scale_and_add_fm(czero, cksmat, cone, fmlocal)
662 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 2))
663 CALL cp_cfm_scale_and_add_fm(cone, cksmat, ione, fmlocal)
664 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 3))
665 CALL cp_cfm_scale_and_add_fm(czero, csmat, cone, fmlocal)
666 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 4))
667 CALL cp_cfm_scale_and_add_fm(cone, csmat, ione, fmlocal)
668 END IF
669 END IF
670 END DO
671
672 ! Each kpoint group has now information on a kpoint to be diagonalized
673 ! General eigensolver Hermite or Symmetric
674 kp => kpoints%kp_env(ikp)%kpoint_env
675 IF (use_real_wfn) THEN
676 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=mo_coeff, eigenvalues=eigenvalues)
677 IF (scf_env%cholesky_method == cholesky_off) THEN
678 CALL cp_fm_geeig_canon(rksmat, rsmat, mo_coeff, eigenvalues, fmlocal, &
679 scf_control%eps_eigval)
680 ELSE
681 CALL cp_fm_geeig(rksmat, rsmat, mo_coeff, eigenvalues, fmlocal)
682 END IF
683 ELSE
684 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=rmos, eigenvalues=eigenvalues)
685 CALL get_mo_set(kp%mos(2, ispin), mo_coeff=imos)
686 IF (scf_env%cholesky_method == cholesky_off) THEN
687 CALL cp_cfm_geeig_canon(cksmat, csmat, cmos, eigenvalues, cwork, &
688 scf_control%eps_eigval)
689 ELSE
690 CALL cp_cfm_geeig(cksmat, csmat, cmos, eigenvalues, cwork)
691 END IF
692 ! copy eigenvalues to imag set (keep them in sync)
693 kp%mos(2, ispin)%eigenvalues = eigenvalues
694 ! split real and imaginary part of mos
695 CALL cp_cfm_to_fm(cmos, rmos, imos)
696 END IF
697 END DO
698 END DO
699 END IF
700
701 ! Clean up communication
702 indx = 0
703 DO ikp = 1, kplocal
704 DO ispin = 1, nspin
705 DO igroup = 1, nkp_groups
706 ! number of current kpoint
707 ik = kp_dist(1, igroup) + ikp - 1
708 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
709 indx = indx + 1
710 IF (use_real_wfn) THEN
711 CALL cp_fm_cleanup_copy_general(info(indx, 1))
712 CALL cp_fm_cleanup_copy_general(info(indx, 2))
713 ELSE
714 CALL cp_fm_cleanup_copy_general(info(indx, 1))
715 CALL cp_fm_cleanup_copy_general(info(indx, 2))
716 CALL cp_fm_cleanup_copy_general(info(indx, 3))
717 CALL cp_fm_cleanup_copy_general(info(indx, 4))
718 END IF
719 END DO
720 END DO
721 END DO
722
723 ! All done
724 DEALLOCATE (info)
725
726 IF (update_p) THEN
727 ! MO occupations
728 IF (PRESENT(probe) .EQV. .true.) THEN
729 scf_control%smear%do_smear = .false.
730 CALL kpoint_set_mo_occupation(kpoints, scf_control%smear, &
731 probe=probe)
732 ELSE
733 CALL kpoint_set_mo_occupation(kpoints, scf_control%smear)
734 END IF
735 ! density matrices
736 CALL kpoint_density_matrices(kpoints)
737 ! density matrices in real space
738 CALL kpoint_density_transform(kpoints, scf_env%p_mix_new, .false., &
739 matrix_s(1, 1)%matrix, sab_nl, fmwork)
740 END IF
741
742 CALL dbcsr_deallocate_matrix(rmatrix)
743 CALL dbcsr_deallocate_matrix(cmatrix)
744 CALL dbcsr_deallocate_matrix(tmpmat)
745
746 IF (use_real_wfn) THEN
747 CALL cp_fm_release(rksmat)
748 CALL cp_fm_release(rsmat)
749 ELSE
750 CALL cp_cfm_release(cksmat)
751 CALL cp_cfm_release(csmat)
752 CALL cp_cfm_release(cwork)
753 CALL cp_cfm_release(cmos)
754 END IF
755 CALL fm_pool_give_back_fm(ao_ao_fm_pools(1)%pool, fmlocal)
756
757 CALL timestop(handle)
758
759 END SUBROUTINE do_general_diag_kp
760
761! **************************************************************************************************
762!> \brief inner loop within MOS subspace, to refine occupation and density,
763!> before next diagonalization of the Hamiltonian
764!> \param qs_env ...
765!> \param scf_env ...
766!> \param subspace_env ...
767!> \param mos ...
768!> \param rho ...
769!> \param ks_env ...
770!> \param scf_section ...
771!> \param scf_control ...
772!> \par History
773!> 09.2009 created [MI]
774!> \note it is assumed that when diagonalization is used, also some mixing procedure is active
775! **************************************************************************************************
776 SUBROUTINE do_scf_diag_subspace(qs_env, scf_env, subspace_env, mos, rho, &
777 ks_env, scf_section, scf_control)
778
779 TYPE(qs_environment_type), POINTER :: qs_env
780 TYPE(qs_scf_env_type), POINTER :: scf_env
781 TYPE(subspace_env_type), POINTER :: subspace_env
782 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
783 TYPE(qs_rho_type), POINTER :: rho
784 TYPE(qs_ks_env_type), POINTER :: ks_env
785 TYPE(section_vals_type), POINTER :: scf_section
786 TYPE(scf_control_type), POINTER :: scf_control
787
788 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_scf_diag_subspace'
789 REAL(kind=dp), PARAMETER :: rone = 1.0_dp, rzero = 0.0_dp
790
791 INTEGER :: handle, i, iloop, ispin, nao, nmo, &
792 nspin, output_unit
793 LOGICAL :: converged
794 REAL(dp) :: ene_diff, ene_old, iter_delta, max_val, &
795 sum_band, sum_val, t1, t2
796 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues, mo_occupations
797 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:) :: eval_first, occ_first
798 TYPE(cp_fm_type) :: work
799 TYPE(cp_fm_type), POINTER :: c0, chc, evec, mo_coeff
800 TYPE(cp_logger_type), POINTER :: logger
801 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, rho_ao
802 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
803 TYPE(dft_control_type), POINTER :: dft_control
804 TYPE(mp_para_env_type), POINTER :: para_env
805 TYPE(qs_energy_type), POINTER :: energy
806 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom
807
808 CALL timeset(routinen, handle)
809 NULLIFY (c0, chc, energy, evec, matrix_ks, mo_coeff, mo_eigenvalues, &
810 mo_occupations, dft_control, rho_ao, rho_ao_kp)
811
812 logger => cp_get_default_logger()
813 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DIAG_SUB_SCF", &
814 extension=".scfLog")
815
816 !Extra loop keeping mos unchanged and refining the subspace occupation
817 nspin = SIZE(mos)
818 CALL qs_rho_get(rho, rho_ao=rho_ao, rho_ao_kp=rho_ao_kp)
819
820 ALLOCATE (eval_first(nspin))
821 ALLOCATE (occ_first(nspin))
822 DO ispin = 1, nspin
823 CALL get_mo_set(mo_set=mos(ispin), &
824 nmo=nmo, &
825 eigenvalues=mo_eigenvalues, &
826 occupation_numbers=mo_occupations)
827 ALLOCATE (eval_first(ispin)%array(nmo))
828 ALLOCATE (occ_first(ispin)%array(nmo))
829 eval_first(ispin)%array(1:nmo) = mo_eigenvalues(1:nmo)
830 occ_first(ispin)%array(1:nmo) = mo_occupations(1:nmo)
831 END DO
832
833 DO ispin = 1, nspin
834 ! does not yet handle k-points
835 CALL dbcsr_copy(subspace_env%p_matrix_store(ispin)%matrix, rho_ao(ispin)%matrix)
836 CALL dbcsr_copy(rho_ao(ispin)%matrix, scf_env%p_mix_new(ispin, 1)%matrix)
837 END DO
838
839 subspace_env%p_matrix_mix => scf_env%p_mix_new
840
841 NULLIFY (matrix_ks, energy, para_env, matrix_s)
842 CALL get_qs_env(qs_env, &
843 matrix_ks=matrix_ks, &
844 energy=energy, &
845 matrix_s=matrix_s, &
846 para_env=para_env, &
847 dft_control=dft_control)
848
849 ! mixing storage allocation
850 IF (subspace_env%mixing_method >= gspace_mixing_nr) THEN
851 CALL mixing_allocate(qs_env, subspace_env%mixing_method, scf_env%p_mix_new, &
852 scf_env%p_delta, nspin, subspace_env%mixing_store)
853 IF (dft_control%qs_control%gapw) THEN
854 CALL get_qs_env(qs_env=qs_env, rho_atom_set=rho_atom)
855 CALL mixing_init(subspace_env%mixing_method, rho, subspace_env%mixing_store, &
856 para_env, rho_atom=rho_atom)
857 ELSEIF (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb) THEN
858 CALL charge_mixing_init(subspace_env%mixing_store)
859 ELSEIF (dft_control%qs_control%semi_empirical) THEN
860 cpabort('SE Code not possible')
861 ELSE
862 CALL mixing_init(subspace_env%mixing_method, rho, subspace_env%mixing_store, para_env)
863 END IF
864 END IF
865
866 ene_old = 0.0_dp
867 ene_diff = 0.0_dp
868 IF (output_unit > 0) THEN
869 WRITE (output_unit, "(/T19,A)") '<<<<<<<<< SUBSPACE ROTATION <<<<<<<<<<'
870 WRITE (output_unit, "(T4,A,T13,A,T21,A,T38,A,T51,A,T65,A/,T4,A)") &
871 "In-step", "Time", "Convergence", "Band ene.", "Total ene.", "Energy diff.", repeat("-", 74)
872 END IF
873
874 ! recalculate density matrix here
875
876 ! update of density
877 CALL qs_rho_update_rho(rho, qs_env=qs_env)
878
879 DO iloop = 1, subspace_env%max_iter
880 t1 = m_walltime()
881 converged = .false.
882 ene_old = energy%total
883
884 CALL qs_ks_did_change(ks_env, rho_changed=.true.)
885 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false., &
886 just_energy=.false., print_active=.false.)
887
888 max_val = 0.0_dp
889 sum_val = 0.0_dp
890 sum_band = 0.0_dp
891 DO ispin = 1, SIZE(matrix_ks)
892 CALL get_mo_set(mo_set=mos(ispin), &
893 nao=nao, &
894 nmo=nmo, &
895 eigenvalues=mo_eigenvalues, &
896 occupation_numbers=mo_occupations, &
897 mo_coeff=mo_coeff)
898
899 !compute C'HC
900 chc => subspace_env%chc_mat(ispin)
901 evec => subspace_env%c_vec(ispin)
902 c0 => subspace_env%c0(ispin)
903 CALL cp_fm_to_fm(mo_coeff, c0)
904 CALL cp_fm_create(work, c0%matrix_struct)
905 CALL cp_dbcsr_sm_fm_multiply(matrix_ks(ispin)%matrix, c0, work, nmo)
906 CALL parallel_gemm('T', 'N', nmo, nmo, nao, rone, c0, work, rzero, chc)
907 CALL cp_fm_release(work)
908 !diagonalize C'HC
909 CALL choose_eigv_solver(chc, evec, mo_eigenvalues)
910
911 !rotate the mos by the eigenvectors of C'HC
912 CALL parallel_gemm('N', 'N', nao, nmo, nmo, rone, c0, evec, rzero, mo_coeff)
913
914 CALL set_mo_occupation(mo_set=mos(ispin), &
915 smear=scf_control%smear)
916
917 ! does not yet handle k-points
918 CALL calculate_density_matrix(mos(ispin), &
919 subspace_env%p_matrix_mix(ispin, 1)%matrix)
920
921 DO i = 1, nmo
922 sum_band = sum_band + mo_eigenvalues(i)*mo_occupations(i)
923 END DO
924
925 !check for self consistency
926 END DO
927
928 IF (subspace_env%mixing_method == direct_mixing_nr) THEN
929 CALL scf_env_density_mixing(subspace_env%p_matrix_mix, &
930 scf_env%mixing_store, rho_ao_kp, para_env, iter_delta, iloop)
931 ELSE
932 CALL self_consistency_check(rho_ao_kp, scf_env%p_delta, para_env, &
933 subspace_env%p_matrix_mix, delta=iter_delta)
934 END IF
935
936 DO ispin = 1, nspin
937 ! does not yet handle k-points
938 CALL dbcsr_copy(rho_ao(ispin)%matrix, subspace_env%p_matrix_mix(ispin, 1)%matrix)
939 END DO
940 ! update of density
941 CALL qs_rho_update_rho(rho, qs_env=qs_env)
942 ! Mixing in reciprocal space
943 IF (subspace_env%mixing_method >= gspace_mixing_nr) THEN
944 CALL gspace_mixing(qs_env, scf_env%mixing_method, subspace_env%mixing_store, &
945 rho, para_env, scf_env%iter_count)
946 END IF
947
948 ene_diff = energy%total - ene_old
949 converged = (abs(ene_diff) < subspace_env%eps_ene .AND. &
950 iter_delta < subspace_env%eps_adapt*scf_env%iter_delta)
951 t2 = m_walltime()
952 IF (output_unit > 0) THEN
953 WRITE (output_unit, "(T4,I5,T11,F8.3,T18,E14.4,T34,F12.5,T46,F16.8,T62,E14.4)") &
954 iloop, t2 - t1, iter_delta, sum_band, energy%total, ene_diff
955 CALL m_flush(output_unit)
956 END IF
957 IF (converged) THEN
958 IF (output_unit > 0) WRITE (output_unit, "(T10,A,I6,A,/)") &
959 " Reached convergence in ", iloop, " iterations "
960 EXIT
961 END IF
962
963 END DO ! iloop
964
965 NULLIFY (subspace_env%p_matrix_mix)
966 DO ispin = 1, nspin
967 ! does not yet handle k-points
968 CALL dbcsr_copy(scf_env%p_mix_new(ispin, 1)%matrix, rho_ao(ispin)%matrix)
969 CALL dbcsr_copy(rho_ao(ispin)%matrix, subspace_env%p_matrix_store(ispin)%matrix)
970
971 DEALLOCATE (eval_first(ispin)%array, occ_first(ispin)%array)
972 END DO
973 DEALLOCATE (eval_first, occ_first)
974
975 CALL timestop(handle)
976
977 END SUBROUTINE do_scf_diag_subspace
978
979! **************************************************************************************************
980!> \brief ...
981!> \param subspace_env ...
982!> \param qs_env ...
983!> \param mos ...
984! **************************************************************************************************
985 SUBROUTINE diag_subspace_allocate(subspace_env, qs_env, mos)
986
987 TYPE(subspace_env_type), POINTER :: subspace_env
988 TYPE(qs_environment_type), POINTER :: qs_env
989 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
990
991 CHARACTER(LEN=*), PARAMETER :: routinen = 'diag_subspace_allocate'
992
993 INTEGER :: handle, i, ispin, nmo, nspin
994 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
995 TYPE(cp_fm_type), POINTER :: mo_coeff
996 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
997 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
998 POINTER :: sab_orb
999
1000 CALL timeset(routinen, handle)
1001
1002 NULLIFY (sab_orb, matrix_s)
1003 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb, &
1004 matrix_s=matrix_s)
1005
1006 nspin = SIZE(mos)
1007! *** allocate p_atrix_store ***
1008 IF (.NOT. ASSOCIATED(subspace_env%p_matrix_store)) THEN
1009 CALL dbcsr_allocate_matrix_set(subspace_env%p_matrix_store, nspin)
1010
1011 DO i = 1, nspin
1012 ALLOCATE (subspace_env%p_matrix_store(i)%matrix)
1013 CALL dbcsr_create(matrix=subspace_env%p_matrix_store(i)%matrix, template=matrix_s(1)%matrix, &
1014 name="DENSITY_STORE", matrix_type=dbcsr_type_symmetric)
1015 CALL cp_dbcsr_alloc_block_from_nbl(subspace_env%p_matrix_store(i)%matrix, &
1016 sab_orb)
1017 CALL dbcsr_set(subspace_env%p_matrix_store(i)%matrix, 0.0_dp)
1018 END DO
1019
1020 END IF
1021
1022 ALLOCATE (subspace_env%chc_mat(nspin))
1023 ALLOCATE (subspace_env%c_vec(nspin))
1024 ALLOCATE (subspace_env%c0(nspin))
1025
1026 DO ispin = 1, nspin
1027 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1028 CALL cp_fm_create(subspace_env%c0(ispin), mo_coeff%matrix_struct)
1029 NULLIFY (fm_struct_tmp)
1030 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nmo, ncol_global=nmo, &
1031 para_env=mo_coeff%matrix_struct%para_env, &
1032 context=mo_coeff%matrix_struct%context)
1033 CALL cp_fm_create(subspace_env%chc_mat(ispin), fm_struct_tmp, "chc")
1034 CALL cp_fm_create(subspace_env%c_vec(ispin), fm_struct_tmp, "vec")
1035 CALL cp_fm_struct_release(fm_struct_tmp)
1036 END DO
1037
1038 CALL timestop(handle)
1039
1040 END SUBROUTINE diag_subspace_allocate
1041
1042! **************************************************************************************************
1043!> \brief the inner loop of scf, specific to diagonalization without S matrix
1044!> basically, in goes the ks matrix out goes a new p matrix
1045!> \param scf_env ...
1046!> \param mos ...
1047!> \param matrix_ks ...
1048!> \param scf_control ...
1049!> \param scf_section ...
1050!> \param diis_step ...
1051!> \par History
1052!> 03.2006 created [Joost VandeVondele]
1053! **************************************************************************************************
1054 SUBROUTINE do_special_diag(scf_env, mos, matrix_ks, scf_control, &
1055 scf_section, diis_step)
1056
1057 TYPE(qs_scf_env_type), POINTER :: scf_env
1058 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1059 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1060 TYPE(scf_control_type), POINTER :: scf_control
1061 TYPE(section_vals_type), POINTER :: scf_section
1062 LOGICAL, INTENT(INOUT) :: diis_step
1063
1064 INTEGER :: ispin, nspin
1065 LOGICAL :: do_level_shift, use_jacobi
1066 REAL(kind=dp) :: diis_error
1067
1068 nspin = SIZE(matrix_ks)
1069
1070 DO ispin = 1, nspin
1071 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, scf_env%scf_work1(ispin))
1072 END DO
1073 IF (scf_env%iter_count > 1 .AND. .NOT. scf_env%skip_diis) THEN
1074 CALL qs_diis_b_step(scf_env%scf_diis_buffer, mos, scf_env%scf_work1, &
1075 scf_env%scf_work2, scf_env%iter_delta, diis_error, diis_step, &
1076 scf_control%eps_diis, scf_control%nmixing, &
1077 scf_section=scf_section)
1078 ELSE
1079 diis_step = .false.
1080 END IF
1081
1082 IF ((scf_env%iter_count > 1) .AND. (scf_env%iter_delta < scf_control%diagonalization%eps_jacobi)) THEN
1083 use_jacobi = .true.
1084 ELSE
1085 use_jacobi = .false.
1086 END IF
1087
1088 do_level_shift = ((scf_control%level_shift /= 0.0_dp) .AND. &
1089 ((scf_control%density_guess == core_guess) .OR. (scf_env%iter_count > 1)))
1090 IF (diis_step) THEN
1091 scf_env%iter_param = diis_error
1092 IF (use_jacobi) THEN
1093 scf_env%iter_method = "DIIS/Jacobi"
1094 ELSE
1095 scf_env%iter_method = "DIIS/Diag."
1096 END IF
1097 ELSE
1098 IF (scf_env%mixing_method == 1) THEN
1099 scf_env%iter_param = scf_env%p_mix_alpha
1100 IF (use_jacobi) THEN
1101 scf_env%iter_method = "P_Mix/Jacobi"
1102 ELSE
1103 scf_env%iter_method = "P_Mix/Diag."
1104 END IF
1105 ELSEIF (scf_env%mixing_method > 1) THEN
1106 scf_env%iter_param = scf_env%mixing_store%alpha
1107 IF (use_jacobi) THEN
1108 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Jacobi"
1109 ELSE
1110 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Diag."
1111 END IF
1112 END IF
1113 END IF
1114 scf_env%iter_delta = 0.0_dp
1115
1116 DO ispin = 1, nspin
1117 CALL eigensolver_simple(matrix_ks=scf_env%scf_work1(ispin), &
1118 mo_set=mos(ispin), &
1119 work=scf_env%scf_work2, &
1120 do_level_shift=do_level_shift, &
1121 level_shift=scf_control%level_shift, &
1122 use_jacobi=use_jacobi, &
1123 jacobi_threshold=scf_control%diagonalization%jacobi_threshold)
1124 END DO
1125
1126 CALL set_mo_occupation(mo_array=mos, &
1127 smear=scf_control%smear)
1128
1129 DO ispin = 1, nspin
1130 ! does not yet handle k-points
1131 CALL calculate_density_matrix(mos(ispin), &
1132 scf_env%p_mix_new(ispin, 1)%matrix)
1133 END DO
1134
1135 END SUBROUTINE do_special_diag
1136
1137! **************************************************************************************************
1138!> \brief the inner loop of scf, specific to iterative diagonalization using OT
1139!> with S matrix; basically, in goes the ks matrix out goes a new p matrix
1140!> \param scf_env ...
1141!> \param mos ...
1142!> \param matrix_ks ...
1143!> \param matrix_s ...
1144!> \param scf_control ...
1145!> \param scf_section ...
1146!> \param diis_step ...
1147!> \par History
1148!> 10.2008 created [JGH]
1149! **************************************************************************************************
1150 SUBROUTINE do_ot_diag(scf_env, mos, matrix_ks, matrix_s, &
1151 scf_control, scf_section, diis_step)
1152
1153 TYPE(qs_scf_env_type), POINTER :: scf_env
1154 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1155 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
1156 TYPE(scf_control_type), POINTER :: scf_control
1157 TYPE(section_vals_type), POINTER :: scf_section
1158 LOGICAL, INTENT(INOUT) :: diis_step
1159
1160 INTEGER :: homo, ispin, nmo, nspin
1161 REAL(kind=dp) :: diis_error, eps_iter
1162 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
1163 TYPE(cp_fm_type), POINTER :: mo_coeff
1164
1165 NULLIFY (eigenvalues)
1166
1167 nspin = SIZE(matrix_ks)
1168
1169 DO ispin = 1, nspin
1170 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, &
1171 scf_env%scf_work1(ispin))
1172 END DO
1173
1174 IF ((scf_env%iter_count > 1) .AND. (.NOT. scf_env%skip_diis)) THEN
1175 CALL qs_diis_b_step(scf_env%scf_diis_buffer, mos, scf_env%scf_work1, &
1176 scf_env%scf_work2, scf_env%iter_delta, diis_error, diis_step, &
1177 scf_control%eps_diis, scf_control%nmixing, &
1178 s_matrix=matrix_s, &
1179 scf_section=scf_section)
1180 ELSE
1181 diis_step = .false.
1182 END IF
1183
1184 eps_iter = scf_control%diagonalization%eps_iter
1185 IF (diis_step) THEN
1186 scf_env%iter_param = diis_error
1187 scf_env%iter_method = "DIIS/OTdiag"
1188 DO ispin = 1, nspin
1189 CALL copy_fm_to_dbcsr(scf_env%scf_work1(ispin), &
1190 matrix_ks(ispin)%matrix, keep_sparsity=.true.)
1191 END DO
1192 eps_iter = max(eps_iter, scf_control%diagonalization%eps_adapt*diis_error)
1193 ELSE
1194 IF (scf_env%mixing_method == 1) THEN
1195 scf_env%iter_param = scf_env%p_mix_alpha
1196 scf_env%iter_method = "P_Mix/OTdiag."
1197 ELSEIF (scf_env%mixing_method > 1) THEN
1198 scf_env%iter_param = scf_env%mixing_store%alpha
1199 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/OTdiag."
1200 END IF
1201 END IF
1202
1203 scf_env%iter_delta = 0.0_dp
1204
1205 DO ispin = 1, nspin
1206 CALL get_mo_set(mos(ispin), &
1207 mo_coeff=mo_coeff, &
1208 eigenvalues=eigenvalues, &
1209 nmo=nmo, &
1210 homo=homo)
1211 CALL ot_eigensolver(matrix_h=matrix_ks(ispin)%matrix, &
1212 matrix_s=matrix_s(1)%matrix, &
1213 matrix_c_fm=mo_coeff, &
1214 preconditioner=scf_env%ot_preconditioner(1)%preconditioner, &
1215 eps_gradient=eps_iter, &
1216 iter_max=scf_control%diagonalization%max_iter, &
1217 silent=.true., &
1218 ot_settings=scf_control%diagonalization%ot_settings)
1219 CALL calculate_subspace_eigenvalues(mo_coeff, matrix_ks(ispin)%matrix, &
1220 evals_arg=eigenvalues, &
1221 do_rotation=.true.)
1222 CALL copy_fm_to_dbcsr(mos(ispin)%mo_coeff, &
1223 mos(ispin)%mo_coeff_b)
1224 !fm->dbcsr
1225 END DO
1226
1227 CALL set_mo_occupation(mo_array=mos, &
1228 smear=scf_control%smear)
1229
1230 DO ispin = 1, nspin
1231 ! does not yet handle k-points
1232 CALL calculate_density_matrix(mos(ispin), &
1233 scf_env%p_mix_new(ispin, 1)%matrix)
1234 END DO
1235
1236 END SUBROUTINE do_ot_diag
1237
1238! **************************************************************************************************
1239!> \brief Solve a set restricted open Kohn-Sham (ROKS) equations based on the
1240!> alpha and beta Kohn-Sham matrices from unrestricted Kohn-Sham.
1241!> \param scf_env ...
1242!> \param mos ...
1243!> \param matrix_ks ...
1244!> \param matrix_s ...
1245!> \param scf_control ...
1246!> \param scf_section ...
1247!> \param diis_step ...
1248!> \param orthogonal_basis ...
1249!> \par History
1250!> 04.2006 created [MK]
1251!> Revised (01.05.06,MK)
1252!> \note
1253!> this is only a high-spin ROKS.
1254! **************************************************************************************************
1255 SUBROUTINE do_roks_diag(scf_env, mos, matrix_ks, matrix_s, &
1256 scf_control, scf_section, diis_step, &
1257 orthogonal_basis)
1258
1259 ! Literature: - C. C. J. Roothaan, Rev. Mod. Phys. 32, 179 (1960)
1260 ! - M. F. Guest and V. R. Saunders, Mol. Phys. 28(3), 819 (1974)
1261 ! - M. Filatov and S. Shaik, Chem. Phys. Lett. 288, 689 (1998)
1262
1263 TYPE(qs_scf_env_type), POINTER :: scf_env
1264 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1265 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
1266 TYPE(scf_control_type), POINTER :: scf_control
1267 TYPE(section_vals_type), POINTER :: scf_section
1268 LOGICAL, INTENT(INOUT) :: diis_step
1269 LOGICAL, INTENT(IN) :: orthogonal_basis
1270
1271 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_roks_diag'
1272
1273 INTEGER :: handle, homoa, homob, imo, nalpha, nao, &
1274 nbeta, nmo
1275 REAL(kind=dp) :: diis_error, level_shift_loc
1276 REAL(kind=dp), DIMENSION(:), POINTER :: eiga, eigb, occa, occb
1277 TYPE(cp_fm_type), POINTER :: ksa, ksb, mo2ao, moa, mob, ortho, work
1278
1279! -------------------------------------------------------------------------
1280
1281 CALL timeset(routinen, handle)
1282
1283 IF (scf_env%cholesky_method == cholesky_inverse) THEN
1284 ortho => scf_env%ortho_m1
1285 ELSE
1286 ortho => scf_env%ortho
1287 END IF
1288 work => scf_env%scf_work2
1289
1290 ksa => scf_env%scf_work1(1)
1291 ksb => scf_env%scf_work1(2)
1292
1293 CALL copy_dbcsr_to_fm(matrix_ks(1)%matrix, ksa)
1294 CALL copy_dbcsr_to_fm(matrix_ks(2)%matrix, ksb)
1295
1296 ! Get MO information
1297
1298 CALL get_mo_set(mo_set=mos(1), &
1299 nao=nao, &
1300 nmo=nmo, &
1301 nelectron=nalpha, &
1302 homo=homoa, &
1303 eigenvalues=eiga, &
1304 occupation_numbers=occa, &
1305 mo_coeff=moa)
1306
1307 CALL get_mo_set(mo_set=mos(2), &
1308 nelectron=nbeta, &
1309 homo=homob, &
1310 eigenvalues=eigb, &
1311 occupation_numbers=occb, &
1312 mo_coeff=mob)
1313
1314 ! Define the amount of level-shifting
1315
1316 IF ((scf_control%level_shift /= 0.0_dp) .AND. &
1317 ((scf_control%density_guess == core_guess) .OR. &
1318 (scf_control%density_guess == restart_guess) .OR. &
1319 (scf_env%iter_count > 1))) THEN
1320 level_shift_loc = scf_control%level_shift
1321 ELSE
1322 level_shift_loc = 0.0_dp
1323 END IF
1324
1325 IF ((scf_env%iter_count > 1) .OR. &
1326 (scf_control%density_guess == core_guess) .OR. &
1327 (scf_control%density_guess == restart_guess)) THEN
1328
1329 ! Transform the spin unrestricted alpha and beta Kohn-Sham matrices
1330 ! from AO basis to MO basis: K(MO) = C(T)*K(AO)*C
1331
1332 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksa, moa, 0.0_dp, work)
1333 CALL parallel_gemm("T", "N", nao, nao, nao, 1.0_dp, moa, work, 0.0_dp, ksa)
1334
1335 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksb, moa, 0.0_dp, work)
1336 CALL parallel_gemm("T", "N", nao, nao, nao, 1.0_dp, moa, work, 0.0_dp, ksb)
1337
1338 ! Combine the spin unrestricted alpha and beta Kohn-Sham matrices
1339 ! in the MO basis
1340
1341 IF (scf_control%roks_scheme == general_roks) THEN
1342 CALL combine_ks_matrices(ksa, ksb, occa, occb, scf_control%roks_f, &
1343 nalpha, nbeta)
1344 ELSE IF (scf_control%roks_scheme == high_spin_roks) THEN
1345 CALL combine_ks_matrices(ksa, ksb, occa, occb, scf_control%roks_parameter)
1346 ELSE
1347 cpabort("Unknown ROKS scheme requested")
1348 END IF
1349
1350 ! Back-transform the restricted open Kohn-Sham matrix from MO basis
1351 ! to AO basis
1352
1353 IF (orthogonal_basis) THEN
1354 ! Q = C
1355 mo2ao => moa
1356 ELSE
1357 ! Q = S*C
1358 mo2ao => mob
1359!MK CALL copy_sm_to_fm(matrix_s(1)%matrix,work)
1360!MK CALL cp_fm_symm("L", "U",nao, nao, 1.0_dp, work, moa, 0.0_dp, mo2ao)
1361 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, moa, mo2ao, nao)
1362 END IF
1363
1364 ! K(AO) = Q*K(MO)*Q(T)
1365
1366 CALL parallel_gemm("N", "T", nao, nao, nao, 1.0_dp, ksa, mo2ao, 0.0_dp, work)
1367 CALL parallel_gemm("N", "N", nao, nao, nao, 1.0_dp, mo2ao, work, 0.0_dp, ksa)
1368
1369 ELSE
1370
1371 ! No transformation matrix available, yet. The closed shell part,
1372 ! i.e. the beta Kohn-Sham matrix in AO basis, is taken.
1373 ! There might be better choices, anyhow.
1374
1375 CALL cp_fm_to_fm(ksb, ksa)
1376
1377 END IF
1378
1379 ! Update DIIS buffer and possibly perform DIIS extrapolation step
1380
1381 IF (scf_env%iter_count > 1) THEN
1382 IF (orthogonal_basis) THEN
1383 CALL qs_diis_b_step(diis_buffer=scf_env%scf_diis_buffer, &
1384 mo_array=mos, &
1385 kc=scf_env%scf_work1, &
1386 sc=work, &
1387 delta=scf_env%iter_delta, &
1388 error_max=diis_error, &
1389 diis_step=diis_step, &
1390 eps_diis=scf_control%eps_diis, &
1391 scf_section=scf_section, &
1392 roks=.true.)
1393 cpassert(scf_env%iter_delta == scf_env%iter_delta)
1394 ELSE
1395 CALL qs_diis_b_step(diis_buffer=scf_env%scf_diis_buffer, &
1396 mo_array=mos, &
1397 kc=scf_env%scf_work1, &
1398 sc=work, &
1399 delta=scf_env%iter_delta, &
1400 error_max=diis_error, &
1401 diis_step=diis_step, &
1402 eps_diis=scf_control%eps_diis, &
1403 scf_section=scf_section, &
1404 s_matrix=matrix_s, &
1405 roks=.true.)
1406 END IF
1407 END IF
1408
1409 IF (diis_step) THEN
1410 scf_env%iter_param = diis_error
1411 scf_env%iter_method = "DIIS/Diag."
1412 ELSE
1413 IF (scf_env%mixing_method == 1) THEN
1414 scf_env%iter_param = scf_env%p_mix_alpha
1415 scf_env%iter_method = "P_Mix/Diag."
1416 ELSEIF (scf_env%mixing_method > 1) THEN
1417 scf_env%iter_param = scf_env%mixing_store%alpha
1418 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Diag."
1419 END IF
1420 END IF
1421
1422 scf_env%iter_delta = 0.0_dp
1423
1424 IF (level_shift_loc /= 0.0_dp) THEN
1425
1426 ! Transform the current Kohn-Sham matrix from AO to MO basis
1427 ! for level-shifting using the current MO set
1428
1429 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksa, moa, 0.0_dp, work)
1430 CALL parallel_gemm("T", "N", nao, nao, nao, 1.0_dp, moa, work, 0.0_dp, ksa)
1431
1432 ! Apply level-shifting using 50:50 split of the shift (could be relaxed)
1433
1434 DO imo = homob + 1, homoa
1435 CALL cp_fm_add_to_element(ksa, imo, imo, 0.5_dp*level_shift_loc)
1436 END DO
1437 DO imo = homoa + 1, nmo
1438 CALL cp_fm_add_to_element(ksa, imo, imo, level_shift_loc)
1439 END DO
1440
1441 ELSE IF (.NOT. orthogonal_basis) THEN
1442
1443 ! Transform the current Kohn-Sham matrix to an orthogonal basis
1444 SELECT CASE (scf_env%cholesky_method)
1445 CASE (cholesky_reduce)
1446 CALL cp_fm_cholesky_reduce(ksa, ortho)
1447 CASE (cholesky_restore)
1448 CALL cp_fm_uplo_to_full(ksa, work)
1449 CALL cp_fm_cholesky_restore(ksa, nao, ortho, work, &
1450 "SOLVE", pos="RIGHT")
1451 CALL cp_fm_cholesky_restore(work, nao, ortho, ksa, &
1452 "SOLVE", pos="LEFT", transa="T")
1453 CASE (cholesky_inverse)
1454 CALL cp_fm_uplo_to_full(ksa, work)
1455 CALL cp_fm_cholesky_restore(ksa, nao, ortho, work, &
1456 "MULTIPLY", pos="RIGHT")
1457 CALL cp_fm_cholesky_restore(work, nao, ortho, ksa, &
1458 "MULTIPLY", pos="LEFT", transa="T")
1459 CASE (cholesky_off)
1460 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksa, ortho, 0.0_dp, work)
1461 CALL parallel_gemm("N", "N", nao, nao, nao, 1.0_dp, ortho, work, 0.0_dp, ksa)
1462 END SELECT
1463
1464 END IF
1465
1466 ! Diagonalization of the ROKS operator matrix
1467
1468 CALL choose_eigv_solver(ksa, work, eiga)
1469
1470 ! Back-transformation of the orthonormal eigenvectors if needed
1471
1472 IF (level_shift_loc /= 0.0_dp) THEN
1473 ! Use old MO set for back-transformation if level-shifting was applied
1474 CALL cp_fm_to_fm(moa, ortho)
1475 CALL parallel_gemm("N", "N", nao, nmo, nao, 1.0_dp, ortho, work, 0.0_dp, moa)
1476 ELSE
1477 IF (orthogonal_basis) THEN
1478 CALL cp_fm_to_fm(work, moa)
1479 ELSE
1480 SELECT CASE (scf_env%cholesky_method)
1481 CASE (cholesky_reduce, cholesky_restore)
1482 CALL cp_fm_cholesky_restore(work, nmo, ortho, moa, "SOLVE")
1483 CASE (cholesky_inverse)
1484 CALL cp_fm_cholesky_restore(work, nmo, ortho, moa, "MULTIPLY")
1485 CASE (cholesky_off)
1486 CALL parallel_gemm("N", "N", nao, nmo, nao, 1.0_dp, ortho, work, 0.0_dp, moa)
1487 END SELECT
1488 END IF
1489 END IF
1490
1491 ! Correct MO eigenvalues, if level-shifting was applied
1492
1493 IF (level_shift_loc /= 0.0_dp) THEN
1494 DO imo = homob + 1, homoa
1495 eiga(imo) = eiga(imo) - 0.5_dp*level_shift_loc
1496 END DO
1497 DO imo = homoa + 1, nmo
1498 eiga(imo) = eiga(imo) - level_shift_loc
1499 END DO
1500 END IF
1501
1502 ! Update also the beta MO set
1503
1504 eigb(:) = eiga(:)
1505 CALL cp_fm_to_fm(moa, mob)
1506
1507 ! Calculate the new alpha and beta density matrix
1508
1509 ! does not yet handle k-points
1510 CALL calculate_density_matrix(mos(1), scf_env%p_mix_new(1, 1)%matrix)
1511 CALL calculate_density_matrix(mos(2), scf_env%p_mix_new(2, 1)%matrix)
1512
1513 CALL timestop(handle)
1514
1515 END SUBROUTINE do_roks_diag
1516
1517! **************************************************************************************************
1518!> \brief iterative diagonalization using the block Krylov-space approach
1519!> \param scf_env ...
1520!> \param mos ...
1521!> \param matrix_ks ...
1522!> \param scf_control ...
1523!> \param scf_section ...
1524!> \param check_moconv_only ...
1525!> \param
1526!> \par History
1527!> 05.2009 created [MI]
1528! **************************************************************************************************
1529
1530 SUBROUTINE do_block_krylov_diag(scf_env, mos, matrix_ks, &
1531 scf_control, scf_section, check_moconv_only)
1532
1533 TYPE(qs_scf_env_type), POINTER :: scf_env
1534 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1535 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1536 TYPE(scf_control_type), POINTER :: scf_control
1537 TYPE(section_vals_type), POINTER :: scf_section
1538 LOGICAL, INTENT(IN), OPTIONAL :: check_moconv_only
1539
1540 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_block_krylov_diag'
1541 REAL(kind=dp), PARAMETER :: rone = 1.0_dp, rzero = 0.0_dp
1542
1543 INTEGER :: handle, homo, ispin, iter, nao, nmo, &
1544 output_unit
1545 LOGICAL :: converged, my_check_moconv_only
1546 REAL(dp) :: eps_iter, t1, t2
1547 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues
1548 TYPE(cp_fm_type), POINTER :: c0, c1, chc, evec, ks, mo_coeff, ortho, &
1549 work
1550 TYPE(cp_logger_type), POINTER :: logger
1551
1552 logger => cp_get_default_logger()
1553 CALL timeset(routinen, handle)
1554
1555 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%LANCZOS", &
1556 extension=".scfLog")
1557
1558 my_check_moconv_only = .false.
1559 IF (PRESENT(check_moconv_only)) my_check_moconv_only = check_moconv_only
1560
1561 NULLIFY (mo_coeff, ortho, work, ks)
1562 NULLIFY (mo_eigenvalues)
1563 NULLIFY (c0, c1)
1564
1565 IF (scf_env%cholesky_method == cholesky_inverse) THEN
1566 ortho => scf_env%ortho_m1
1567 ELSE
1568 ortho => scf_env%ortho
1569 END IF
1570 work => scf_env%scf_work2
1571
1572 DO ispin = 1, SIZE(matrix_ks)
1573 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, &
1574 scf_env%scf_work1(ispin))
1575 END DO
1576
1577 IF (scf_env%mixing_method == 1) THEN
1578 scf_env%iter_param = scf_env%p_mix_alpha
1579 scf_env%iter_method = "P_Mix/Lanczos"
1580 ELSE
1581! scf_env%iter_param = scf_env%mixing_store%alpha
1582 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Lanc."
1583 END IF
1584
1585 DO ispin = 1, SIZE(matrix_ks)
1586
1587 ks => scf_env%scf_work1(ispin)
1588 CALL cp_fm_uplo_to_full(ks, work)
1589
1590 CALL get_mo_set(mo_set=mos(ispin), &
1591 nao=nao, &
1592 nmo=nmo, &
1593 homo=homo, &
1594 eigenvalues=mo_eigenvalues, &
1595 mo_coeff=mo_coeff)
1596
1597 NULLIFY (c0, c1)
1598 c0 => scf_env%krylov_space%mo_conv(ispin)
1599 c1 => scf_env%krylov_space%mo_refine(ispin)
1600 SELECT CASE (scf_env%cholesky_method)
1601 CASE (cholesky_reduce)
1602 CALL cp_fm_cholesky_reduce(ks, ortho)
1603 CALL cp_fm_uplo_to_full(ks, work)
1604 CALL cp_fm_cholesky_restore(mo_coeff, nmo, ortho, c0, "MULTIPLY")
1605 CASE (cholesky_restore)
1606 CALL cp_fm_cholesky_restore(ks, nao, ortho, work, &
1607 "SOLVE", pos="RIGHT")
1608 CALL cp_fm_cholesky_restore(work, nao, ortho, ks, &
1609 "SOLVE", pos="LEFT", transa="T")
1610 CALL cp_fm_cholesky_restore(mo_coeff, nmo, ortho, c0, "MULTIPLY")
1611 CASE (cholesky_inverse)
1612 CALL cp_fm_cholesky_restore(ks, nao, ortho, work, &
1613 "MULTIPLY", pos="RIGHT")
1614 CALL cp_fm_cholesky_restore(work, nao, ortho, ks, &
1615 "MULTIPLY", pos="LEFT", transa="T")
1616 CALL cp_fm_cholesky_restore(mo_coeff, nmo, ortho, c0, "SOLVE")
1617 END SELECT
1618
1619 scf_env%krylov_space%nmo_nc = nmo
1620 scf_env%krylov_space%nmo_conv = 0
1621
1622 t1 = m_walltime()
1623 IF (output_unit > 0) THEN
1624 WRITE (output_unit, "(/T15,A)") '<<<<<<<<< LANCZOS REFINEMENT <<<<<<<<<<'
1625 WRITE (output_unit, "(T8,A,T15,A,T23,A,T36,A,T49,A,T60,A,/,T8,A)") &
1626 " Spin ", " Cycle ", &
1627 " conv. MOS ", " B2MAX ", " B2MIN ", " Time", repeat("-", 60)
1628 END IF
1629 eps_iter = max(scf_env%krylov_space%eps_conv, scf_env%krylov_space%eps_adapt*scf_env%iter_delta)
1630 iter = 0
1631 converged = .false.
1632 !Check convergence of MOS
1633 IF (my_check_moconv_only) THEN
1634
1635 CALL lanczos_refinement(scf_env%krylov_space, ks, c0, c1, mo_eigenvalues, &
1636 nao, eps_iter, ispin, check_moconv_only=my_check_moconv_only)
1637 t2 = m_walltime()
1638 IF (output_unit > 0) &
1639 WRITE (output_unit, '(T8,I3,T16,I5,T24,I6,T33,E12.4,2x,E12.4,T60,F8.3)') &
1640 ispin, iter, scf_env%krylov_space%nmo_conv, &
1641 scf_env%krylov_space%max_res_norm, scf_env%krylov_space%min_res_norm, t2 - t1
1642
1643 cycle
1644 ELSE
1645 !Block Lanczos refinement
1646 DO iter = 1, scf_env%krylov_space%max_iter
1647 CALL lanczos_refinement_2v(scf_env%krylov_space, ks, c0, c1, mo_eigenvalues, &
1648 nao, eps_iter, ispin)
1649 t2 = m_walltime()
1650 IF (output_unit > 0) THEN
1651 WRITE (output_unit, '(T8,I3,T16,I5,T24,I6,T33,E12.4,2x,E12.4,T60,F8.3)') &
1652 ispin, iter, scf_env%krylov_space%nmo_conv, &
1653 scf_env%krylov_space%max_res_norm, scf_env%krylov_space%min_res_norm, t2 - t1
1654 END IF
1655 t1 = m_walltime()
1656 IF (scf_env%krylov_space%max_res_norm < eps_iter) THEN
1657 converged = .true.
1658 IF (output_unit > 0) WRITE (output_unit, *) &
1659 " Reached convergence in ", iter, " iterations "
1660 EXIT
1661 END IF
1662 END DO
1663
1664 IF (.NOT. converged .AND. output_unit > 0) THEN
1665 WRITE (output_unit, "(T4, A)") " WARNING Lanczos refinement could "// &
1666 "not converge all the mos:"
1667 WRITE (output_unit, "(T40,A,T70,I10)") " number of not converged mos ", &
1668 scf_env%krylov_space%nmo_nc
1669 WRITE (output_unit, "(T40,A,T70,E10.2)") " max norm of the residual ", &
1670 scf_env%krylov_space%max_res_norm
1671
1672 END IF
1673
1674 ! For the moment skip the re-orthogonalization
1675 IF (.false.) THEN
1676 !Re-orthogonalization
1677 NULLIFY (chc, evec)
1678 chc => scf_env%krylov_space%chc_mat(ispin)
1679 evec => scf_env%krylov_space%c_vec(ispin)
1680 CALL parallel_gemm('N', 'N', nao, nmo, nao, rone, ks, c0, rzero, work)
1681 CALL parallel_gemm('T', 'N', nmo, nmo, nao, rone, c0, work, rzero, chc)
1682 !Diagonalize (C^t)HC
1683 CALL choose_eigv_solver(chc, evec, mo_eigenvalues)
1684 !Rotate the C vectors
1685 CALL parallel_gemm('N', 'N', nao, nmo, nmo, rone, c0, evec, rzero, c1)
1686 c0 => scf_env%krylov_space%mo_refine(ispin)
1687 END IF
1688
1689 IF (scf_env%cholesky_method == cholesky_inverse) THEN
1690 CALL cp_fm_cholesky_restore(c0, nmo, ortho, mo_coeff, "MULTIPLY")
1691 ELSE
1692 CALL cp_fm_cholesky_restore(c0, nmo, ortho, mo_coeff, "SOLVE")
1693 END IF
1694
1695 CALL set_mo_occupation(mo_set=mos(ispin), &
1696 smear=scf_control%smear)
1697
1698 ! does not yet handle k-points
1699 CALL calculate_density_matrix(mos(ispin), &
1700 scf_env%p_mix_new(ispin, 1)%matrix)
1701 END IF
1702 END DO ! ispin
1703
1704 IF (output_unit > 0) THEN
1705 WRITE (output_unit, "(T15,A/)") '<<<<<<<<< END LANCZOS REFINEMENT <<<<<<<<<<'
1706 END IF
1707
1708 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
1709 "PRINT%LANCZOS")
1710
1711 CALL timestop(handle)
1712
1713 END SUBROUTINE do_block_krylov_diag
1714
1715! **************************************************************************************************
1716!> \brief iterative diagonalization using the block davidson space approach
1717!> \param qs_env ...
1718!> \param scf_env ...
1719!> \param mos ...
1720!> \param matrix_ks ...
1721!> \param matrix_s ...
1722!> \param scf_control ...
1723!> \param scf_section ...
1724!> \param check_moconv_only ...
1725!> \param
1726!> \par History
1727!> 05.2011 created [MI]
1728! **************************************************************************************************
1729
1730 SUBROUTINE do_block_davidson_diag(qs_env, scf_env, mos, matrix_ks, matrix_s, &
1731 scf_control, scf_section, check_moconv_only)
1732
1733 TYPE(qs_environment_type), POINTER :: qs_env
1734 TYPE(qs_scf_env_type), POINTER :: scf_env
1735 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1736 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
1737 TYPE(scf_control_type), POINTER :: scf_control
1738 TYPE(section_vals_type), POINTER :: scf_section
1739 LOGICAL, INTENT(IN), OPTIONAL :: check_moconv_only
1740
1741 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_block_davidson_diag'
1742
1743 INTEGER :: handle, ispin, nspins, output_unit
1744 LOGICAL :: do_prec, my_check_moconv_only
1745 TYPE(cp_logger_type), POINTER :: logger
1746
1747 logger => cp_get_default_logger()
1748 CALL timeset(routinen, handle)
1749
1750 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DAVIDSON", &
1751 extension=".scfLog")
1752
1753 IF (output_unit > 0) &
1754 WRITE (output_unit, "(/T15,A)") '<<<<<<<<< DAVIDSON ITERATIONS <<<<<<<<<<'
1755
1756 IF (scf_env%mixing_method == 1) THEN
1757 scf_env%iter_param = scf_env%p_mix_alpha
1758 scf_env%iter_method = "P_Mix/Dav."
1759 ELSE
1760 scf_env%iter_param = scf_env%mixing_store%alpha
1761 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Dav."
1762 END IF
1763
1764 my_check_moconv_only = .false.
1765 IF (PRESENT(check_moconv_only)) my_check_moconv_only = check_moconv_only
1766 do_prec = .false.
1767 IF (scf_env%block_davidson_env(1)%prec_type /= 0 .AND. &
1768 scf_env%iter_count >= scf_env%block_davidson_env(1)%first_prec) THEN
1769 do_prec = .true.
1770 END IF
1771
1772 nspins = SIZE(matrix_ks)
1773
1774 IF (do_prec .AND. (scf_env%iter_count == scf_env%block_davidson_env(1)%first_prec .OR. &
1775 modulo(scf_env%iter_count, scf_env%block_davidson_env(1)%niter_new_prec) == 0)) THEN
1776 CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
1777 prec_type=scf_env%block_davidson_env(1)%prec_type, nspins=nspins)
1778 CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
1779 scf_env%block_davidson_env(1)%prec_type, &
1780 scf_env%block_davidson_env(1)%solver_type, &
1781 scf_env%block_davidson_env(1)%energy_gap, nspins, &
1782 convert_to_dbcsr=scf_env%block_davidson_env(1)%use_sparse_mos, &
1783 full_mo_set=.true.)
1784 END IF
1785
1786 DO ispin = 1, nspins
1787 IF (scf_env%block_davidson_env(ispin)%use_sparse_mos) THEN
1788 IF (.NOT. do_prec) THEN
1789 CALL generate_extended_space_sparse(scf_env%block_davidson_env(ispin), mos(ispin), &
1790 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit)
1791 ELSE
1792 CALL generate_extended_space_sparse(scf_env%block_davidson_env(ispin), mos(ispin), &
1793 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit, &
1794 scf_env%ot_preconditioner(ispin)%preconditioner)
1795 END IF
1796
1797 ELSE
1798 IF (.NOT. do_prec) THEN
1799 CALL generate_extended_space(scf_env%block_davidson_env(ispin), mos(ispin), &
1800 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit)
1801 ELSE
1802 CALL generate_extended_space(scf_env%block_davidson_env(ispin), mos(ispin), &
1803 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit, &
1804 scf_env%ot_preconditioner(ispin)%preconditioner)
1805 END IF
1806 END IF
1807 END DO !ispin
1808
1809 CALL set_mo_occupation(mo_array=mos, &
1810 smear=scf_control%smear)
1811
1812 DO ispin = 1, nspins
1813 ! does not yet handle k-points
1814 CALL calculate_density_matrix(mos(ispin), &
1815 scf_env%p_mix_new(ispin, 1)%matrix)
1816 END DO
1817
1818 IF (output_unit > 0) THEN
1819 WRITE (output_unit, "(T15,A/)") '<<<<<<<<< END DAVIDSON ITERATION <<<<<<<<<<'
1820 END IF
1821
1822 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
1823 "PRINT%DAVIDSON")
1824
1825 CALL timestop(handle)
1826
1827 END SUBROUTINE do_block_davidson_diag
1828
1829END 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:120
cp_cfm_basic_linalg::cp_cfm_scale
Definition cp_cfm_basic_linalg.F:60
cp_cfm_types::cp_cfm_to_cfm
Definition cp_cfm_types.F:55
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
qs_density_matrices::calculate_density_matrix
Definition qs_density_matrices.F:58
qs_mo_methods::calculate_subspace_eigenvalues
Definition qs_mo_methods.F:67
qs_mo_occupation::set_mo_occupation
Definition qs_mo_occupation.F:45
qs_scf_methods::combine_ks_matrices
Definition qs_scf_methods.F:70
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_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:187
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:244
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:121
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:155
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:761
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:233
cp_dbcsr_api::dbcsr_desymmetrize
subroutine, public dbcsr_desymmetrize(matrix_a, matrix_b)
...
Definition cp_dbcsr_api.F:517
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
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_cholesky_restore
subroutine, public cp_fm_cholesky_restore(fm_matrix, neig, fm_matrixb, fm_matrixout, op, pos, transa)
...
Definition cp_fm_basic_linalg.F:3197
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:1747
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:563
cp_fm_cholesky
various cholesky decomposition related routines
Definition cp_fm_cholesky.F:14
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:211
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::cp_fm_geeig
subroutine, public cp_fm_geeig(amatrix, bmatrix, eigenvectors, eigenvalues, work)
General Eigenvalue Problem AX = BXE Single option version: Cholesky decomposition of B.
Definition cp_fm_diag.F:1413
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:238
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:1466
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:1567
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:1945
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:1009
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:2092
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:1881
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
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:201
input_constants::cholesky_restore
integer, parameter, public cholesky_restore
Definition input_constants.F:195
input_constants::cholesky_dbcsr
integer, parameter, public cholesky_dbcsr
Definition input_constants.F:195
input_constants::cholesky_off
integer, parameter, public cholesky_off
Definition input_constants.F:195
input_constants::cholesky_reduce
integer, parameter, public cholesky_reduce
Definition input_constants.F:195
input_constants::high_spin_roks
integer, parameter, public high_spin_roks
Definition input_constants.F:784
input_constants::cholesky_inverse
integer, parameter, public cholesky_inverse
Definition input_constants.F:195
input_constants::general_roks
integer, parameter, public general_roks
Definition input_constants.F:784
input_constants::restart_guess
integer, parameter, public restart_guess
Definition input_constants.F:201
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:812
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:1253
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:1129
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:912
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)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:365
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:130
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:147
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:45
qs_density_mixing_types::gspace_mixing_nr
integer, parameter, public gspace_mixing_nr
Definition qs_density_mixing_types.F:45
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, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:518
qs_gspace_mixing
Definition qs_gspace_mixing.F:9
qs_gspace_mixing::gspace_mixing
subroutine, public gspace_mixing(qs_env, mixing_method, mixing_store, rho, para_env, iter_count)
Driver for the g-space mixing, calls the proper routine given the requested method.
Definition qs_gspace_mixing.F:64
qs_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:1082
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:927
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:642
qs_mixing_utils::mixing_init
subroutine, public mixing_init(mixing_method, rho, mixing_store, para_env, rho_atom)
initialiation needed when gspace mixing is used
Definition qs_mixing_utils.F:396
qs_mixing_utils::mixing_allocate
subroutine, public mixing_allocate(qs_env, mixing_method, p_mix_new, p_delta, nspins, mixing_store)
allocation needed when density mixing is used
Definition qs_mixing_utils.F:109
qs_mixing_utils::self_consistency_check
subroutine, public self_consistency_check(rho_ao, p_delta, para_env, p_out, delta)
...
Definition qs_mixing_utils.F:56
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:397
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:377
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_scf_block_davidson
module that contains the algorithms to perform an itrative diagonalization by the block-Davidson appr...
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:152
qs_scf_diagonalization::diag_subspace_allocate
subroutine, public diag_subspace_allocate(subspace_env, qs_env, mos)
...
Definition qs_scf_diagonalization.F:986
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:1152
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:1732
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:1258
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:778
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:1532
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:1056
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:355
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:419
qs_scf_lanczos
module that contains the algorithms to perform an itrative diagonalization by the block-Lanczos appro...
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 not-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:427
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:265
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:94
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:165
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:331
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:68
cp_control_types::dft_control_type
Definition cp_control_types.F:586
cp_control_types::hairy_probes_type
Definition cp_control_types.F:41
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
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:139
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
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:73
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:219
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:136
qs_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:46
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:124