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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 2000-2024 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 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
29 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
30 copy_fm_to_dbcsr,&
31 cp_dbcsr_sm_fm_multiply,&
32 dbcsr_allocate_matrix_set
33 USE cp_fm_basic_linalg, ONLY: cp_fm_symm,&
34 cp_fm_upper_to_full
35 USE cp_fm_cholesky, ONLY: cp_fm_cholesky_reduce,&
36 cp_fm_cholesky_restore
37 USE cp_fm_diag, ONLY: choose_eigv_solver,&
38 cp_fm_geeig,&
39 cp_fm_geeig_canon
40 USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
41 fm_pool_create_fm,&
42 fm_pool_give_back_fm
43 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
44 cp_fm_struct_release,&
45 cp_fm_struct_type
46 USE cp_fm_types, ONLY: &
47 copy_info_type, cp_fm_add_to_element, cp_fm_cleanup_copy_general, cp_fm_create, &
48 cp_fm_finish_copy_general, cp_fm_get_info, cp_fm_release, cp_fm_start_copy_general, &
49 cp_fm_to_fm, cp_fm_type
50 USE cp_log_handling, ONLY: cp_get_default_logger,&
51 cp_logger_type
52 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
53 cp_print_key_unit_nr
54 USE dbcsr_api, ONLY: &
55 dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_p_type, &
56 dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, &
57 dbcsr_type_symmetric
58 USE input_constants, ONLY: &
59 cholesky_dbcsr, cholesky_inverse, cholesky_off, cholesky_reduce, cholesky_restore, &
60 core_guess, general_roks, high_spin_roks, restart_guess
61 USE input_section_types, ONLY: section_vals_get_subs_vals,&
62 section_vals_type
63 USE kinds, ONLY: dp
64 USE kpoint_methods, ONLY: kpoint_density_matrices,&
65 kpoint_density_transform,&
66 kpoint_set_mo_occupation,&
67 rskp_transform
68 USE kpoint_types, ONLY: get_kpoint_info,&
69 kpoint_env_type,&
70 kpoint_type
71 USE machine, ONLY: m_flush,&
72 m_walltime
73 USE message_passing, ONLY: mp_para_env_type
74 USE parallel_gemm_api, ONLY: parallel_gemm
75 USE preconditioner, ONLY: prepare_preconditioner,&
76 restart_preconditioner
77 USE qs_density_matrices, ONLY: calculate_density_matrix
78 USE qs_density_mixing_types, ONLY: direct_mixing_nr,&
79 gspace_mixing_nr
80 USE qs_diis, ONLY: qs_diis_b_calc_err_kp,&
81 qs_diis_b_info_kp,&
82 qs_diis_b_step,&
83 qs_diis_b_step_kp
84 USE qs_energy_types, ONLY: qs_energy_type
85 USE qs_environment_types, ONLY: get_qs_env,&
86 qs_environment_type
87 USE qs_gspace_mixing, ONLY: gspace_mixing
88 USE qs_ks_methods, ONLY: qs_ks_update_qs_env
89 USE qs_ks_types, ONLY: qs_ks_did_change,&
90 qs_ks_env_type
91 USE qs_matrix_pools, ONLY: mpools_get,&
92 qs_matrix_pools_type
93 USE qs_mixing_utils, ONLY: charge_mixing_init,&
94 mixing_allocate,&
95 mixing_init,&
96 self_consistency_check
97 USE qs_mo_methods, ONLY: calculate_subspace_eigenvalues
98 USE qs_mo_occupation, ONLY: set_mo_occupation
99 USE qs_mo_types, ONLY: get_mo_set,&
100 mo_set_type
101 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
102 USE qs_ot_eigensolver, ONLY: ot_eigensolver
103 USE qs_rho_atom_types, ONLY: rho_atom_type
104 USE qs_rho_methods, ONLY: qs_rho_update_rho
105 USE qs_rho_types, ONLY: qs_rho_get,&
106 qs_rho_type
107 USE qs_scf_block_davidson, ONLY: generate_extended_space,&
108 generate_extended_space_sparse
109 USE qs_scf_lanczos, ONLY: lanczos_refinement,&
110 lanczos_refinement_2v
111 USE qs_scf_methods, ONLY: combine_ks_matrices,&
112 eigensolver,&
113 eigensolver_dbcsr,&
114 eigensolver_simple,&
115 eigensolver_symm,&
116 scf_env_density_mixing
117 USE qs_scf_types, ONLY: qs_scf_env_type,&
118 subspace_env_type
119 USE scf_control_types, ONLY: scf_control_type
120#include "./base/base_uses.f90"
121
122 IMPLICIT NONE
123
124 PRIVATE
125
126 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_diagonalization'
127
128 PUBLIC :: do_general_diag, do_general_diag_kp, do_roks_diag, &
129 do_special_diag, do_ot_diag, do_block_davidson_diag, &
130 do_block_krylov_diag, do_scf_diag_subspace, diag_subspace_allocate, general_eigenproblem
131
132CONTAINS
133
134! **************************************************************************************************
135!> \brief the inner loop of scf, specific to diagonalization with S matrix
136!> basically, in goes the ks matrix out goes a new p matrix
137!> \param scf_env ...
138!> \param mos ...
139!> \param matrix_ks ...
140!> \param matrix_s ...
141!> \param scf_control ...
142!> \param scf_section ...
143!> \param diis_step ...
144!> \par History
145!> 03.2006 created [Joost VandeVondele]
146! **************************************************************************************************
147
148 SUBROUTINE general_eigenproblem(scf_env, mos, matrix_ks, &
149 matrix_s, scf_control, scf_section, &
150 diis_step)
151
152 TYPE(qs_scf_env_type), POINTER :: scf_env
153 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
154 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
155 TYPE(scf_control_type), POINTER :: scf_control
156 TYPE(section_vals_type), POINTER :: scf_section
157 LOGICAL, INTENT(INOUT) :: diis_step
158
159 INTEGER :: ispin, nspin
160 LOGICAL :: do_level_shift, owns_ortho, use_jacobi
161 REAL(kind=dp) :: diis_error, eps_diis
162 TYPE(cp_fm_type), POINTER :: ortho
163 TYPE(dbcsr_type), POINTER :: ortho_dbcsr
164
165 nspin = SIZE(matrix_ks)
166 NULLIFY (ortho, ortho_dbcsr)
167
168 DO ispin = 1, nspin
169 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, &
170 scf_env%scf_work1(ispin))
171 END DO
172
173 eps_diis = scf_control%eps_diis
174
175 IF (scf_env%iter_count > 1 .AND. .NOT. scf_env%skip_diis) THEN
176 CALL qs_diis_b_step(scf_env%scf_diis_buffer, mos, scf_env%scf_work1, &
177 scf_env%scf_work2, scf_env%iter_delta, diis_error, diis_step, &
178 eps_diis, scf_control%nmixing, &
179 s_matrix=matrix_s, &
180 scf_section=scf_section)
181 ELSE
182 diis_step = .false.
183 END IF
184
185 do_level_shift = ((scf_control%level_shift /= 0.0_dp) .AND. &
186 ((scf_control%density_guess == core_guess) .OR. &
187 (scf_env%iter_count > 1)))
188
189 IF ((scf_env%iter_count > 1) .AND. &
190 (scf_env%iter_delta < scf_control%diagonalization%eps_jacobi)) THEN
191 use_jacobi = .true.
192 ELSE
193 use_jacobi = .false.
194 END IF
195
196 IF (diis_step) THEN
197 scf_env%iter_param = diis_error
198 IF (use_jacobi) THEN
199 scf_env%iter_method = "DIIS/Jacobi"
200 ELSE
201 scf_env%iter_method = "DIIS/Diag."
202 END IF
203 ELSE
204 IF (scf_env%mixing_method == 0) THEN
205 scf_env%iter_method = "NoMix/Diag."
206 ELSE IF (scf_env%mixing_method == 1) THEN
207 scf_env%iter_param = scf_env%p_mix_alpha
208 IF (use_jacobi) THEN
209 scf_env%iter_method = "P_Mix/Jacobi"
210 ELSE
211 scf_env%iter_method = "P_Mix/Diag."
212 END IF
213 ELSEIF (scf_env%mixing_method > 1) THEN
214 scf_env%iter_param = scf_env%mixing_store%alpha
215 IF (use_jacobi) THEN
216 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Jacobi"
217 ELSE
218 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Diag."
219 END IF
220 END IF
221 END IF
222
223 IF (scf_env%cholesky_method == cholesky_dbcsr) THEN
224 ortho_dbcsr => scf_env%ortho_dbcsr
225 DO ispin = 1, nspin
226 CALL eigensolver_dbcsr(matrix_ks=matrix_ks(ispin)%matrix, matrix_ks_fm=scf_env%scf_work1(ispin), &
227 mo_set=mos(ispin), &
228 ortho_dbcsr=ortho_dbcsr, &
229 ksbuf1=scf_env%buf1_dbcsr, ksbuf2=scf_env%buf2_dbcsr)
230 END DO
231
232 ELSE IF (scf_env%cholesky_method > cholesky_off) THEN
233 IF (scf_env%cholesky_method == cholesky_inverse) THEN
234 ortho => scf_env%ortho_m1
235 ELSE
236 ortho => scf_env%ortho
237 END IF
238
239 owns_ortho = .false.
240 IF (.NOT. ASSOCIATED(ortho)) THEN
241 ALLOCATE (ortho)
242 owns_ortho = .true.
243 END IF
244
245 DO ispin = 1, nspin
246 IF (do_level_shift) THEN
247 CALL eigensolver(matrix_ks_fm=scf_env%scf_work1(ispin), &
248 mo_set=mos(ispin), &
249 ortho=ortho, &
250 work=scf_env%scf_work2, &
251 cholesky_method=scf_env%cholesky_method, &
252 do_level_shift=do_level_shift, &
253 level_shift=scf_control%level_shift, &
254 matrix_u_fm=scf_env%ortho, &
255 use_jacobi=use_jacobi)
256 ELSE
257 CALL eigensolver(matrix_ks_fm=scf_env%scf_work1(ispin), &
258 mo_set=mos(ispin), &
259 ortho=ortho, &
260 work=scf_env%scf_work2, &
261 cholesky_method=scf_env%cholesky_method, &
262 do_level_shift=do_level_shift, &
263 level_shift=scf_control%level_shift, &
264 use_jacobi=use_jacobi)
265 END IF
266 END DO
267
268 IF (owns_ortho) DEALLOCATE (ortho)
269 ELSE
270 ortho => scf_env%ortho
271
272 owns_ortho = .false.
273 IF (.NOT. ASSOCIATED(ortho)) THEN
274 ALLOCATE (ortho)
275 owns_ortho = .true.
276 END IF
277
278 IF (do_level_shift) THEN
279 DO ispin = 1, nspin
280 CALL eigensolver_symm(matrix_ks_fm=scf_env%scf_work1(ispin), &
281 mo_set=mos(ispin), &
282 ortho=ortho, &
283 work=scf_env%scf_work2, &
284 do_level_shift=do_level_shift, &
285 level_shift=scf_control%level_shift, &
286 matrix_u_fm=scf_env%ortho_m1, &
287 use_jacobi=use_jacobi, &
288 jacobi_threshold=scf_control%diagonalization%jacobi_threshold)
289 END DO
290 ELSE
291 DO ispin = 1, nspin
292 CALL eigensolver_symm(matrix_ks_fm=scf_env%scf_work1(ispin), &
293 mo_set=mos(ispin), &
294 ortho=ortho, &
295 work=scf_env%scf_work2, &
296 do_level_shift=do_level_shift, &
297 level_shift=scf_control%level_shift, &
298 use_jacobi=use_jacobi, &
299 jacobi_threshold=scf_control%diagonalization%jacobi_threshold)
300 END DO
301 END IF
302
303 IF (owns_ortho) DEALLOCATE (ortho)
304 END IF
305
306 END SUBROUTINE general_eigenproblem
307
308! **************************************************************************************************
309!> \brief ...
310!> \param scf_env ...
311!> \param mos ...
312!> \param matrix_ks ...
313!> \param matrix_s ...
314!> \param scf_control ...
315!> \param scf_section ...
316!> \param diis_step ...
317! **************************************************************************************************
318 SUBROUTINE do_general_diag(scf_env, mos, matrix_ks, &
319 matrix_s, scf_control, scf_section, &
320 diis_step)
321
322 TYPE(qs_scf_env_type), POINTER :: scf_env
323 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
324 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
325 TYPE(scf_control_type), POINTER :: scf_control
326 TYPE(section_vals_type), POINTER :: scf_section
327 LOGICAL, INTENT(INOUT) :: diis_step
328
329 INTEGER :: ispin, nspin
330 REAL(kind=dp) :: total_zeff_corr
331
332 nspin = SIZE(matrix_ks)
333
334 CALL general_eigenproblem(scf_env, mos, matrix_ks, &
335 matrix_s, scf_control, scf_section, diis_step)
336
337 total_zeff_corr = 0.0_dp
338 total_zeff_corr = scf_env%sum_zeff_corr
339
340 IF (abs(total_zeff_corr) > 0.0_dp) THEN
341 CALL set_mo_occupation(mo_array=mos, &
342 smear=scf_control%smear, tot_zeff_corr=total_zeff_corr)
343 ELSE
344 CALL set_mo_occupation(mo_array=mos, &
345 smear=scf_control%smear)
346 END IF
347
348 DO ispin = 1, nspin
349 CALL calculate_density_matrix(mos(ispin), &
350 scf_env%p_mix_new(ispin, 1)%matrix)
351 END DO
352
353 END SUBROUTINE do_general_diag
354
355! **************************************************************************************************
356!> \brief Kpoint diagonalization routine
357!> Transforms matrices to kpoint, distributes kpoint groups, performs
358!> general diagonalization (no storgae of overlap decomposition), stores
359!> MOs, calculates occupation numbers, calculates density matrices
360!> in kpoint representation, transforms density matrices to real space
361!> \param matrix_ks Kohn-sham matrices (RS indices, global)
362!> \param matrix_s Overlap matrices (RS indices, global)
363!> \param kpoints Kpoint environment
364!> \param scf_env SCF environment
365!> \param scf_control SCF control variables
366!> \param update_p ...
367!> \param diis_step ...
368!> \param diis_error ...
369!> \param qs_env ...
370!> \par History
371!> 08.2014 created [JGH]
372! **************************************************************************************************
373 SUBROUTINE do_general_diag_kp(matrix_ks, matrix_s, kpoints, scf_env, scf_control, update_p, &
374 diis_step, diis_error, qs_env)
375
376 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
377 TYPE(kpoint_type), POINTER :: kpoints
378 TYPE(qs_scf_env_type), POINTER :: scf_env
379 TYPE(scf_control_type), POINTER :: scf_control
380 LOGICAL, INTENT(IN) :: update_p
381 LOGICAL, INTENT(INOUT) :: diis_step
382 REAL(dp), INTENT(INOUT), OPTIONAL :: diis_error
383 TYPE(qs_environment_type), OPTIONAL, POINTER :: qs_env
384
385 CHARACTER(len=*), PARAMETER :: routinen = 'do_general_diag_kp'
386 COMPLEX(KIND=dp), PARAMETER :: cone = cmplx(1.0_dp, 0.0_dp, kind=dp), &
387 czero = cmplx(0.0_dp, 0.0_dp, kind=dp), ione = cmplx(0.0_dp, 1.0_dp, kind=dp)
388
389 COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:) :: coeffs
390 INTEGER :: handle, ib, igroup, ik, ikp, indx, &
391 ispin, jb, kplocal, nb, nkp, &
392 nkp_groups, nspin
393 INTEGER, DIMENSION(2) :: kp_range
394 INTEGER, DIMENSION(:, :), POINTER :: kp_dist
395 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
396 LOGICAL :: do_diis, my_kpgrp, use_real_wfn
397 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
398 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
399 TYPE(copy_info_type), ALLOCATABLE, DIMENSION(:, :) :: info
400 TYPE(cp_cfm_type) :: cksmat, cmos, csmat, cwork
401 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_ao_fm_pools
402 TYPE(cp_fm_struct_type), POINTER :: matrix_struct, mo_struct
403 TYPE(cp_fm_type) :: fmdummy, fmlocal, rksmat, rsmat
404 TYPE(cp_fm_type), DIMENSION(:), POINTER :: fmwork
405 TYPE(cp_fm_type), POINTER :: imos, mo_coeff, rmos
406 TYPE(dbcsr_type), POINTER :: cmatrix, rmatrix, tmpmat
407 TYPE(kpoint_env_type), POINTER :: kp
408 TYPE(mp_para_env_type), POINTER :: para_env, para_env_global
409 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
410 POINTER :: sab_nl
411 TYPE(qs_matrix_pools_type), POINTER :: mpools
412 TYPE(section_vals_type), POINTER :: scf_section
413
414 CALL timeset(routinen, handle)
415
416 NULLIFY (sab_nl)
417 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp, use_real_wfn=use_real_wfn, kp_range=kp_range, &
418 nkp_groups=nkp_groups, kp_dist=kp_dist, sab_nl=sab_nl, &
419 cell_to_index=cell_to_index)
420 cpassert(ASSOCIATED(sab_nl))
421 kplocal = kp_range(2) - kp_range(1) + 1
422
423 !Whether we use DIIS for k-points
424 do_diis = .false.
425 IF (scf_env%iter_count > 1 .AND. .NOT. scf_env%skip_diis .AND. .NOT. use_real_wfn &
426 .AND. PRESENT(diis_error) .AND. PRESENT(qs_env)) do_diis = .true.
427
428 ! allocate some work matrices
429 ALLOCATE (rmatrix, cmatrix, tmpmat)
430 CALL dbcsr_create(rmatrix, template=matrix_ks(1, 1)%matrix, &
431 matrix_type=dbcsr_type_symmetric)
432 CALL dbcsr_create(cmatrix, template=matrix_ks(1, 1)%matrix, &
433 matrix_type=dbcsr_type_antisymmetric)
434 CALL dbcsr_create(tmpmat, template=matrix_ks(1, 1)%matrix, &
435 matrix_type=dbcsr_type_no_symmetry)
436 CALL cp_dbcsr_alloc_block_from_nbl(rmatrix, sab_nl)
437 CALL cp_dbcsr_alloc_block_from_nbl(cmatrix, sab_nl)
438
439 fmwork => scf_env%scf_work1
440
441 ! fm pools to be used within a kpoint group
442 CALL get_kpoint_info(kpoints, mpools=mpools)
443 CALL mpools_get(mpools, ao_ao_fm_pools=ao_ao_fm_pools)
444
445 CALL fm_pool_create_fm(ao_ao_fm_pools(1)%pool, fmlocal)
446 CALL cp_fm_get_info(fmlocal, matrix_struct=matrix_struct)
447
448 IF (use_real_wfn) THEN
449 CALL cp_fm_create(rksmat, matrix_struct)
450 CALL cp_fm_create(rsmat, matrix_struct)
451 ELSE
452 CALL cp_cfm_create(cksmat, matrix_struct)
453 CALL cp_cfm_create(csmat, matrix_struct)
454 CALL cp_cfm_create(cwork, matrix_struct)
455 kp => kpoints%kp_env(1)%kpoint_env
456 CALL get_mo_set(kp%mos(1, 1), mo_coeff=mo_coeff)
457 CALL cp_fm_get_info(mo_coeff, matrix_struct=mo_struct)
458 CALL cp_cfm_create(cmos, mo_struct)
459 END IF
460
461 para_env => kpoints%blacs_env_all%para_env
462 nspin = SIZE(matrix_ks, 1)
463 ALLOCATE (info(kplocal*nspin*nkp_groups, 4))
464
465 ! Setup and start all the communication
466 indx = 0
467 DO ikp = 1, kplocal
468 DO ispin = 1, nspin
469 DO igroup = 1, nkp_groups
470 ! number of current kpoint
471 ik = kp_dist(1, igroup) + ikp - 1
472 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
473 indx = indx + 1
474 IF (use_real_wfn) THEN
475 ! FT of matrices KS and S, then transfer to FM type
476 CALL dbcsr_set(rmatrix, 0.0_dp)
477 CALL rskp_transform(rmatrix=rmatrix, rsmat=matrix_ks, ispin=ispin, &
478 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
479 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
480 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1))
481 ! s matrix is not spin dependent
482 CALL dbcsr_set(rmatrix, 0.0_dp)
483 CALL rskp_transform(rmatrix=rmatrix, rsmat=matrix_s, ispin=1, &
484 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
485 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
486 CALL copy_dbcsr_to_fm(tmpmat, fmwork(3))
487 ELSE
488 ! FT of matrices KS and S, then transfer to FM type
489 CALL dbcsr_set(rmatrix, 0.0_dp)
490 CALL dbcsr_set(cmatrix, 0.0_dp)
491 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=matrix_ks, ispin=ispin, &
492 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
493 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
494 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1))
495 CALL dbcsr_desymmetrize(cmatrix, tmpmat)
496 CALL copy_dbcsr_to_fm(tmpmat, fmwork(2))
497 ! s matrix is not spin dependent, double the work
498 CALL dbcsr_set(rmatrix, 0.0_dp)
499 CALL dbcsr_set(cmatrix, 0.0_dp)
500 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=matrix_s, ispin=1, &
501 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
502 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
503 CALL copy_dbcsr_to_fm(tmpmat, fmwork(3))
504 CALL dbcsr_desymmetrize(cmatrix, tmpmat)
505 CALL copy_dbcsr_to_fm(tmpmat, fmwork(4))
506 END IF
507 ! transfer to kpoint group
508 ! redistribution of matrices, new blacs environment
509 ! fmwork -> fmlocal -> rksmat/cksmat
510 ! fmwork -> fmlocal -> rsmat/csmat
511 IF (use_real_wfn) THEN
512 IF (my_kpgrp) THEN
513 CALL cp_fm_start_copy_general(fmwork(1), rksmat, para_env, info(indx, 1))
514 CALL cp_fm_start_copy_general(fmwork(3), rsmat, para_env, info(indx, 2))
515 ELSE
516 CALL cp_fm_start_copy_general(fmwork(1), fmdummy, para_env, info(indx, 1))
517 CALL cp_fm_start_copy_general(fmwork(3), fmdummy, para_env, info(indx, 2))
518 END IF
519 ELSE
520 IF (my_kpgrp) THEN
521 CALL cp_fm_start_copy_general(fmwork(1), fmlocal, para_env, info(indx, 1))
522 CALL cp_fm_start_copy_general(fmwork(2), fmlocal, para_env, info(indx, 2))
523 CALL cp_fm_start_copy_general(fmwork(3), fmlocal, para_env, info(indx, 3))
524 CALL cp_fm_start_copy_general(fmwork(4), fmlocal, para_env, info(indx, 4))
525 ELSE
526 CALL cp_fm_start_copy_general(fmwork(1), fmdummy, para_env, info(indx, 1))
527 CALL cp_fm_start_copy_general(fmwork(2), fmdummy, para_env, info(indx, 2))
528 CALL cp_fm_start_copy_general(fmwork(3), fmdummy, para_env, info(indx, 3))
529 CALL cp_fm_start_copy_general(fmwork(4), fmdummy, para_env, info(indx, 4))
530 END IF
531 END IF
532 END DO
533 END DO
534 END DO
535
536 ! Finish communication then diagonalise in each group
537 IF (do_diis) THEN
538 CALL get_qs_env(qs_env, para_env=para_env_global)
539 scf_section => section_vals_get_subs_vals(qs_env%input, "DFT%SCF")
540 CALL qs_diis_b_info_kp(kpoints%scf_diis_buffer, ib, nb)
541 indx = 0
542 DO ikp = 1, kplocal
543 DO ispin = 1, nspin
544 DO igroup = 1, nkp_groups
545 ! number of current kpoint
546 ik = kp_dist(1, igroup) + ikp - 1
547 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
548 indx = indx + 1
549 IF (my_kpgrp) THEN
550 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 1))
551 CALL cp_cfm_scale_and_add_fm(czero, cksmat, cone, fmlocal)
552 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 2))
553 CALL cp_cfm_scale_and_add_fm(cone, cksmat, ione, fmlocal)
554 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 3))
555 CALL cp_cfm_scale_and_add_fm(czero, csmat, cone, fmlocal)
556 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 4))
557 CALL cp_cfm_scale_and_add_fm(cone, csmat, ione, fmlocal)
558 END IF
559 END DO !igroup
560
561 kp => kpoints%kp_env(ikp)%kpoint_env
562 CALL qs_diis_b_calc_err_kp(kpoints%scf_diis_buffer, ib, kp%mos, cksmat, csmat, &
563 ispin, ikp, kplocal, scf_section)
564
565 END DO !ispin
566 END DO !ikp
567
568 ALLOCATE (coeffs(nb))
569 CALL qs_diis_b_step_kp(kpoints%scf_diis_buffer, coeffs, ib, nb, scf_env%iter_delta, diis_error, &
570 diis_step, scf_control%eps_diis, nspin, nkp, kplocal, scf_control%nmixing, &
571 scf_section, para_env_global)
572
573 !build the ks matrices and idagonalize
574 DO ikp = 1, kplocal
575 DO ispin = 1, nspin
576 kp => kpoints%kp_env(ikp)%kpoint_env
577 CALL cp_cfm_to_cfm(kpoints%scf_diis_buffer%smat(ikp), csmat)
578
579 CALL cp_cfm_scale(czero, cksmat)
580 DO jb = 1, nb
581 CALL cp_cfm_scale_and_add(cone, cksmat, coeffs(jb), kpoints%scf_diis_buffer%param(jb, ispin, ikp))
582 END DO
583
584 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=rmos, eigenvalues=eigenvalues)
585 CALL get_mo_set(kp%mos(2, ispin), mo_coeff=imos)
586 IF (scf_env%cholesky_method == cholesky_off) THEN
587 CALL cp_cfm_geeig_canon(cksmat, csmat, cmos, eigenvalues, cwork, &
588 scf_control%eps_eigval)
589 ELSE
590 CALL cp_cfm_geeig(cksmat, csmat, cmos, eigenvalues, cwork)
591 END IF
592 ! copy eigenvalues to imag set (keep them in sync)
593 kp%mos(2, ispin)%eigenvalues = eigenvalues
594 ! split real and imaginary part of mos
595 CALL cp_cfm_to_fm(cmos, rmos, imos)
596 END DO
597 END DO
598
599 ELSE !no DIIS
600 diis_step = .false.
601 indx = 0
602 DO ikp = 1, kplocal
603 DO ispin = 1, nspin
604 DO igroup = 1, nkp_groups
605 ! number of current kpoint
606 ik = kp_dist(1, igroup) + ikp - 1
607 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
608 indx = indx + 1
609 IF (my_kpgrp) THEN
610 IF (use_real_wfn) THEN
611 CALL cp_fm_finish_copy_general(rksmat, info(indx, 1))
612 CALL cp_fm_finish_copy_general(rsmat, info(indx, 2))
613 ELSE
614 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 1))
615 CALL cp_cfm_scale_and_add_fm(czero, cksmat, cone, fmlocal)
616 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 2))
617 CALL cp_cfm_scale_and_add_fm(cone, cksmat, ione, fmlocal)
618 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 3))
619 CALL cp_cfm_scale_and_add_fm(czero, csmat, cone, fmlocal)
620 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 4))
621 CALL cp_cfm_scale_and_add_fm(cone, csmat, ione, fmlocal)
622 END IF
623 END IF
624 END DO
625
626 ! Each kpoint group has now information on a kpoint to be diagonalized
627 ! General eigensolver Hermite or Symmetric
628 kp => kpoints%kp_env(ikp)%kpoint_env
629 IF (use_real_wfn) THEN
630 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=mo_coeff, eigenvalues=eigenvalues)
631 IF (scf_env%cholesky_method == cholesky_off) THEN
632 CALL cp_fm_geeig_canon(rksmat, rsmat, mo_coeff, eigenvalues, fmlocal, &
633 scf_control%eps_eigval)
634 ELSE
635 CALL cp_fm_geeig(rksmat, rsmat, mo_coeff, eigenvalues, fmlocal)
636 END IF
637 ELSE
638 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=rmos, eigenvalues=eigenvalues)
639 CALL get_mo_set(kp%mos(2, ispin), mo_coeff=imos)
640 IF (scf_env%cholesky_method == cholesky_off) THEN
641 CALL cp_cfm_geeig_canon(cksmat, csmat, cmos, eigenvalues, cwork, &
642 scf_control%eps_eigval)
643 ELSE
644 CALL cp_cfm_geeig(cksmat, csmat, cmos, eigenvalues, cwork)
645 END IF
646 ! copy eigenvalues to imag set (keep them in sync)
647 kp%mos(2, ispin)%eigenvalues = eigenvalues
648 ! split real and imaginary part of mos
649 CALL cp_cfm_to_fm(cmos, rmos, imos)
650 END IF
651 END DO
652 END DO
653 END IF
654
655 ! Clean up communication
656 indx = 0
657 DO ikp = 1, kplocal
658 DO ispin = 1, nspin
659 DO igroup = 1, nkp_groups
660 ! number of current kpoint
661 ik = kp_dist(1, igroup) + ikp - 1
662 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
663 indx = indx + 1
664 IF (use_real_wfn) THEN
665 CALL cp_fm_cleanup_copy_general(info(indx, 1))
666 CALL cp_fm_cleanup_copy_general(info(indx, 2))
667 ELSE
668 CALL cp_fm_cleanup_copy_general(info(indx, 1))
669 CALL cp_fm_cleanup_copy_general(info(indx, 2))
670 CALL cp_fm_cleanup_copy_general(info(indx, 3))
671 CALL cp_fm_cleanup_copy_general(info(indx, 4))
672 END IF
673 END DO
674 END DO
675 END DO
676
677 ! All done
678 DEALLOCATE (info)
679
680 IF (update_p) THEN
681 ! MO occupations
682 CALL kpoint_set_mo_occupation(kpoints, scf_control%smear)
683
684 ! density matrices
685 CALL kpoint_density_matrices(kpoints)
686 ! density matrices in real space
687 CALL kpoint_density_transform(kpoints, scf_env%p_mix_new, .false., &
688 matrix_s(1, 1)%matrix, sab_nl, fmwork)
689 END IF
690
691 CALL dbcsr_deallocate_matrix(rmatrix)
692 CALL dbcsr_deallocate_matrix(cmatrix)
693 CALL dbcsr_deallocate_matrix(tmpmat)
694
695 IF (use_real_wfn) THEN
696 CALL cp_fm_release(rksmat)
697 CALL cp_fm_release(rsmat)
698 ELSE
699 CALL cp_cfm_release(cksmat)
700 CALL cp_cfm_release(csmat)
701 CALL cp_cfm_release(cwork)
702 CALL cp_cfm_release(cmos)
703 END IF
704 CALL fm_pool_give_back_fm(ao_ao_fm_pools(1)%pool, fmlocal)
705
706 CALL timestop(handle)
707
708 END SUBROUTINE do_general_diag_kp
709
710! **************************************************************************************************
711!> \brief inner loop within MOS subspace, to refine occupation and density,
712!> before next diagonalization of the Hamiltonian
713!> \param qs_env ...
714!> \param scf_env ...
715!> \param subspace_env ...
716!> \param mos ...
717!> \param rho ...
718!> \param ks_env ...
719!> \param scf_section ...
720!> \param scf_control ...
721!> \par History
722!> 09.2009 created [MI]
723!> \note it is assumed that when diagonalization is used, also some mixing procedure is active
724! **************************************************************************************************
725 SUBROUTINE do_scf_diag_subspace(qs_env, scf_env, subspace_env, mos, rho, &
726 ks_env, scf_section, scf_control)
727
728 TYPE(qs_environment_type), POINTER :: qs_env
729 TYPE(qs_scf_env_type), POINTER :: scf_env
730 TYPE(subspace_env_type), POINTER :: subspace_env
731 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
732 TYPE(qs_rho_type), POINTER :: rho
733 TYPE(qs_ks_env_type), POINTER :: ks_env
734 TYPE(section_vals_type), POINTER :: scf_section
735 TYPE(scf_control_type), POINTER :: scf_control
736
737 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_scf_diag_subspace'
738 REAL(kind=dp), PARAMETER :: rone = 1.0_dp, rzero = 0.0_dp
739
740 INTEGER :: handle, i, iloop, ispin, nao, nmo, &
741 nspin, output_unit
742 LOGICAL :: converged
743 REAL(dp) :: ene_diff, ene_old, iter_delta, max_val, &
744 sum_band, sum_val, t1, t2
745 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues, mo_occupations
746 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:) :: eval_first, occ_first
747 TYPE(cp_fm_type) :: work
748 TYPE(cp_fm_type), POINTER :: c0, chc, evec, mo_coeff
749 TYPE(cp_logger_type), POINTER :: logger
750 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, rho_ao
751 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
752 TYPE(dft_control_type), POINTER :: dft_control
753 TYPE(mp_para_env_type), POINTER :: para_env
754 TYPE(qs_energy_type), POINTER :: energy
755 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom
756
757 CALL timeset(routinen, handle)
758 NULLIFY (c0, chc, energy, evec, matrix_ks, mo_coeff, mo_eigenvalues, &
759 mo_occupations, dft_control, rho_ao, rho_ao_kp)
760
761 logger => cp_get_default_logger()
762 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DIAG_SUB_SCF", &
763 extension=".scfLog")
764
765 !Extra loop keeping mos unchanged and refining the subspace occupation
766 nspin = SIZE(mos)
767 CALL qs_rho_get(rho, rho_ao=rho_ao, rho_ao_kp=rho_ao_kp)
768
769 ALLOCATE (eval_first(nspin))
770 ALLOCATE (occ_first(nspin))
771 DO ispin = 1, nspin
772 CALL get_mo_set(mo_set=mos(ispin), &
773 nmo=nmo, &
774 eigenvalues=mo_eigenvalues, &
775 occupation_numbers=mo_occupations)
776 ALLOCATE (eval_first(ispin)%array(nmo))
777 ALLOCATE (occ_first(ispin)%array(nmo))
778 eval_first(ispin)%array(1:nmo) = mo_eigenvalues(1:nmo)
779 occ_first(ispin)%array(1:nmo) = mo_occupations(1:nmo)
780 END DO
781
782 DO ispin = 1, nspin
783 ! does not yet handle k-points
784 CALL dbcsr_copy(subspace_env%p_matrix_store(ispin)%matrix, rho_ao(ispin)%matrix)
785 CALL dbcsr_copy(rho_ao(ispin)%matrix, scf_env%p_mix_new(ispin, 1)%matrix)
786 END DO
787
788 subspace_env%p_matrix_mix => scf_env%p_mix_new
789
790 NULLIFY (matrix_ks, energy, para_env, matrix_s)
791 CALL get_qs_env(qs_env, &
792 matrix_ks=matrix_ks, &
793 energy=energy, &
794 matrix_s=matrix_s, &
795 para_env=para_env, &
796 dft_control=dft_control)
797
798 ! mixing storage allocation
799 IF (subspace_env%mixing_method >= gspace_mixing_nr) THEN
800 CALL mixing_allocate(qs_env, subspace_env%mixing_method, scf_env%p_mix_new, &
801 scf_env%p_delta, nspin, subspace_env%mixing_store)
802 IF (dft_control%qs_control%gapw) THEN
803 CALL get_qs_env(qs_env=qs_env, rho_atom_set=rho_atom)
804 CALL mixing_init(subspace_env%mixing_method, rho, subspace_env%mixing_store, &
805 para_env, rho_atom=rho_atom)
806 ELSEIF (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb) THEN
807 CALL charge_mixing_init(subspace_env%mixing_store)
808 ELSEIF (dft_control%qs_control%semi_empirical) THEN
809 cpabort('SE Code not possible')
810 ELSE
811 CALL mixing_init(subspace_env%mixing_method, rho, subspace_env%mixing_store, para_env)
812 END IF
813 END IF
814
815 ene_old = 0.0_dp
816 ene_diff = 0.0_dp
817 IF (output_unit > 0) THEN
818 WRITE (output_unit, "(/T19,A)") '<<<<<<<<< SUBSPACE ROTATION <<<<<<<<<<'
819 WRITE (output_unit, "(T4,A,T13,A,T21,A,T38,A,T51,A,T65,A/,T4,A)") &
820 "In-step", "Time", "Convergence", "Band ene.", "Total ene.", "Energy diff.", repeat("-", 74)
821 END IF
822
823 ! recalculate density matrix here
824
825 ! update of density
826 CALL qs_rho_update_rho(rho, qs_env=qs_env)
827
828 DO iloop = 1, subspace_env%max_iter
829 t1 = m_walltime()
830 converged = .false.
831 ene_old = energy%total
832
833 CALL qs_ks_did_change(ks_env, rho_changed=.true.)
834 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false., &
835 just_energy=.false., print_active=.false.)
836
837 max_val = 0.0_dp
838 sum_val = 0.0_dp
839 sum_band = 0.0_dp
840 DO ispin = 1, SIZE(matrix_ks)
841 CALL get_mo_set(mo_set=mos(ispin), &
842 nao=nao, &
843 nmo=nmo, &
844 eigenvalues=mo_eigenvalues, &
845 occupation_numbers=mo_occupations, &
846 mo_coeff=mo_coeff)
847
848 !compute C'HC
849 chc => subspace_env%chc_mat(ispin)
850 evec => subspace_env%c_vec(ispin)
851 c0 => subspace_env%c0(ispin)
852 CALL cp_fm_to_fm(mo_coeff, c0)
853 CALL cp_fm_create(work, c0%matrix_struct)
854 CALL cp_dbcsr_sm_fm_multiply(matrix_ks(ispin)%matrix, c0, work, nmo)
855 CALL parallel_gemm('T', 'N', nmo, nmo, nao, rone, c0, work, rzero, chc)
856 CALL cp_fm_release(work)
857 !diagonalize C'HC
858 CALL choose_eigv_solver(chc, evec, mo_eigenvalues)
859
860 !rotate the mos by the eigenvectors of C'HC
861 CALL parallel_gemm('N', 'N', nao, nmo, nmo, rone, c0, evec, rzero, mo_coeff)
862
863 CALL set_mo_occupation(mo_set=mos(ispin), &
864 smear=scf_control%smear)
865
866 ! does not yet handle k-points
867 CALL calculate_density_matrix(mos(ispin), &
868 subspace_env%p_matrix_mix(ispin, 1)%matrix)
869
870 DO i = 1, nmo
871 sum_band = sum_band + mo_eigenvalues(i)*mo_occupations(i)
872 END DO
873
874 !check for self consistency
875 END DO
876
877 IF (subspace_env%mixing_method == direct_mixing_nr) THEN
878 CALL scf_env_density_mixing(subspace_env%p_matrix_mix, &
879 scf_env%mixing_store, rho_ao_kp, para_env, iter_delta, iloop)
880 ELSE
881 CALL self_consistency_check(rho_ao_kp, scf_env%p_delta, para_env, &
882 subspace_env%p_matrix_mix, delta=iter_delta)
883 END IF
884
885 DO ispin = 1, nspin
886 ! does not yet handle k-points
887 CALL dbcsr_copy(rho_ao(ispin)%matrix, subspace_env%p_matrix_mix(ispin, 1)%matrix)
888 END DO
889 ! update of density
890 CALL qs_rho_update_rho(rho, qs_env=qs_env)
891 ! Mixing in reciprocal space
892 IF (subspace_env%mixing_method >= gspace_mixing_nr) THEN
893 CALL gspace_mixing(qs_env, scf_env%mixing_method, subspace_env%mixing_store, &
894 rho, para_env, scf_env%iter_count)
895 END IF
896
897 ene_diff = energy%total - ene_old
898 converged = (abs(ene_diff) < subspace_env%eps_ene .AND. &
899 iter_delta < subspace_env%eps_adapt*scf_env%iter_delta)
900 t2 = m_walltime()
901 IF (output_unit > 0) THEN
902 WRITE (output_unit, "(T4,I5,T11,F8.3,T18,E14.4,T34,F12.5,T46,F16.8,T62,E14.4)") &
903 iloop, t2 - t1, iter_delta, sum_band, energy%total, ene_diff
904 CALL m_flush(output_unit)
905 END IF
906 IF (converged) THEN
907 IF (output_unit > 0) WRITE (output_unit, "(T10,A,I6,A,/)") &
908 " Reached convergence in ", iloop, " iterations "
909 EXIT
910 END IF
911
912 END DO ! iloop
913
914 NULLIFY (subspace_env%p_matrix_mix)
915 DO ispin = 1, nspin
916 ! does not yet handle k-points
917 CALL dbcsr_copy(scf_env%p_mix_new(ispin, 1)%matrix, rho_ao(ispin)%matrix)
918 CALL dbcsr_copy(rho_ao(ispin)%matrix, subspace_env%p_matrix_store(ispin)%matrix)
919
920 DEALLOCATE (eval_first(ispin)%array, occ_first(ispin)%array)
921 END DO
922 DEALLOCATE (eval_first, occ_first)
923
924 CALL timestop(handle)
925
926 END SUBROUTINE do_scf_diag_subspace
927
928! **************************************************************************************************
929!> \brief ...
930!> \param subspace_env ...
931!> \param qs_env ...
932!> \param mos ...
933! **************************************************************************************************
934 SUBROUTINE diag_subspace_allocate(subspace_env, qs_env, mos)
935
936 TYPE(subspace_env_type), POINTER :: subspace_env
937 TYPE(qs_environment_type), POINTER :: qs_env
938 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
939
940 CHARACTER(LEN=*), PARAMETER :: routinen = 'diag_subspace_allocate'
941
942 INTEGER :: handle, i, ispin, nmo, nspin
943 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
944 TYPE(cp_fm_type), POINTER :: mo_coeff
945 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
946 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
947 POINTER :: sab_orb
948
949 CALL timeset(routinen, handle)
950
951 NULLIFY (sab_orb, matrix_s)
952 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb, &
953 matrix_s=matrix_s)
954
955 nspin = SIZE(mos)
956! *** allocate p_atrix_store ***
957 IF (.NOT. ASSOCIATED(subspace_env%p_matrix_store)) THEN
958 CALL dbcsr_allocate_matrix_set(subspace_env%p_matrix_store, nspin)
959
960 DO i = 1, nspin
961 ALLOCATE (subspace_env%p_matrix_store(i)%matrix)
962 CALL dbcsr_create(matrix=subspace_env%p_matrix_store(i)%matrix, template=matrix_s(1)%matrix, &
963 name="DENSITY_STORE", matrix_type=dbcsr_type_symmetric, nze=0)
964 CALL cp_dbcsr_alloc_block_from_nbl(subspace_env%p_matrix_store(i)%matrix, &
965 sab_orb)
966 CALL dbcsr_set(subspace_env%p_matrix_store(i)%matrix, 0.0_dp)
967 END DO
968
969 END IF
970
971 ALLOCATE (subspace_env%chc_mat(nspin))
972 ALLOCATE (subspace_env%c_vec(nspin))
973 ALLOCATE (subspace_env%c0(nspin))
974
975 DO ispin = 1, nspin
976 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
977 CALL cp_fm_create(subspace_env%c0(ispin), mo_coeff%matrix_struct)
978 NULLIFY (fm_struct_tmp)
979 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nmo, ncol_global=nmo, &
980 para_env=mo_coeff%matrix_struct%para_env, &
981 context=mo_coeff%matrix_struct%context)
982 CALL cp_fm_create(subspace_env%chc_mat(ispin), fm_struct_tmp, "chc")
983 CALL cp_fm_create(subspace_env%c_vec(ispin), fm_struct_tmp, "vec")
984 CALL cp_fm_struct_release(fm_struct_tmp)
985 END DO
986
987 CALL timestop(handle)
988
989 END SUBROUTINE diag_subspace_allocate
990
991! **************************************************************************************************
992!> \brief the inner loop of scf, specific to diagonalization without S matrix
993!> basically, in goes the ks matrix out goes a new p matrix
994!> \param scf_env ...
995!> \param mos ...
996!> \param matrix_ks ...
997!> \param scf_control ...
998!> \param scf_section ...
999!> \param diis_step ...
1000!> \par History
1001!> 03.2006 created [Joost VandeVondele]
1002! **************************************************************************************************
1003 SUBROUTINE do_special_diag(scf_env, mos, matrix_ks, scf_control, &
1004 scf_section, diis_step)
1005
1006 TYPE(qs_scf_env_type), POINTER :: scf_env
1007 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1008 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1009 TYPE(scf_control_type), POINTER :: scf_control
1010 TYPE(section_vals_type), POINTER :: scf_section
1011 LOGICAL, INTENT(INOUT) :: diis_step
1012
1013 INTEGER :: ispin, nspin
1014 LOGICAL :: do_level_shift, use_jacobi
1015 REAL(kind=dp) :: diis_error
1016
1017 nspin = SIZE(matrix_ks)
1018
1019 DO ispin = 1, nspin
1020 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, scf_env%scf_work1(ispin))
1021 END DO
1022 IF (scf_env%iter_count > 1 .AND. .NOT. scf_env%skip_diis) THEN
1023 CALL qs_diis_b_step(scf_env%scf_diis_buffer, mos, scf_env%scf_work1, &
1024 scf_env%scf_work2, scf_env%iter_delta, diis_error, diis_step, &
1025 scf_control%eps_diis, scf_control%nmixing, &
1026 scf_section=scf_section)
1027 ELSE
1028 diis_step = .false.
1029 END IF
1030
1031 IF ((scf_env%iter_count > 1) .AND. (scf_env%iter_delta < scf_control%diagonalization%eps_jacobi)) THEN
1032 use_jacobi = .true.
1033 ELSE
1034 use_jacobi = .false.
1035 END IF
1036
1037 do_level_shift = ((scf_control%level_shift /= 0.0_dp) .AND. &
1038 ((scf_control%density_guess == core_guess) .OR. (scf_env%iter_count > 1)))
1039 IF (diis_step) THEN
1040 scf_env%iter_param = diis_error
1041 IF (use_jacobi) THEN
1042 scf_env%iter_method = "DIIS/Jacobi"
1043 ELSE
1044 scf_env%iter_method = "DIIS/Diag."
1045 END IF
1046 ELSE
1047 IF (scf_env%mixing_method == 1) THEN
1048 scf_env%iter_param = scf_env%p_mix_alpha
1049 IF (use_jacobi) THEN
1050 scf_env%iter_method = "P_Mix/Jacobi"
1051 ELSE
1052 scf_env%iter_method = "P_Mix/Diag."
1053 END IF
1054 ELSEIF (scf_env%mixing_method > 1) THEN
1055 scf_env%iter_param = scf_env%mixing_store%alpha
1056 IF (use_jacobi) THEN
1057 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Jacobi"
1058 ELSE
1059 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Diag."
1060 END IF
1061 END IF
1062 END IF
1063 scf_env%iter_delta = 0.0_dp
1064
1065 DO ispin = 1, nspin
1066 CALL eigensolver_simple(matrix_ks=scf_env%scf_work1(ispin), &
1067 mo_set=mos(ispin), &
1068 work=scf_env%scf_work2, &
1069 do_level_shift=do_level_shift, &
1070 level_shift=scf_control%level_shift, &
1071 use_jacobi=use_jacobi, &
1072 jacobi_threshold=scf_control%diagonalization%jacobi_threshold)
1073 END DO
1074
1075 CALL set_mo_occupation(mo_array=mos, &
1076 smear=scf_control%smear)
1077
1078 DO ispin = 1, nspin
1079 ! does not yet handle k-points
1080 CALL calculate_density_matrix(mos(ispin), &
1081 scf_env%p_mix_new(ispin, 1)%matrix)
1082 END DO
1083
1084 END SUBROUTINE do_special_diag
1085
1086! **************************************************************************************************
1087!> \brief the inner loop of scf, specific to iterative diagonalization using OT
1088!> with S matrix; basically, in goes the ks matrix out goes a new p matrix
1089!> \param scf_env ...
1090!> \param mos ...
1091!> \param matrix_ks ...
1092!> \param matrix_s ...
1093!> \param scf_control ...
1094!> \param scf_section ...
1095!> \param diis_step ...
1096!> \par History
1097!> 10.2008 created [JGH]
1098! **************************************************************************************************
1099 SUBROUTINE do_ot_diag(scf_env, mos, matrix_ks, matrix_s, &
1100 scf_control, scf_section, diis_step)
1101
1102 TYPE(qs_scf_env_type), POINTER :: scf_env
1103 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1104 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
1105 TYPE(scf_control_type), POINTER :: scf_control
1106 TYPE(section_vals_type), POINTER :: scf_section
1107 LOGICAL, INTENT(INOUT) :: diis_step
1108
1109 INTEGER :: homo, ispin, nmo, nspin
1110 REAL(kind=dp) :: diis_error, eps_iter
1111 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
1112 TYPE(cp_fm_type), POINTER :: mo_coeff
1113
1114 NULLIFY (eigenvalues)
1115
1116 nspin = SIZE(matrix_ks)
1117
1118 DO ispin = 1, nspin
1119 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, &
1120 scf_env%scf_work1(ispin))
1121 END DO
1122
1123 IF ((scf_env%iter_count > 1) .AND. (.NOT. scf_env%skip_diis)) THEN
1124 CALL qs_diis_b_step(scf_env%scf_diis_buffer, mos, scf_env%scf_work1, &
1125 scf_env%scf_work2, scf_env%iter_delta, diis_error, diis_step, &
1126 scf_control%eps_diis, scf_control%nmixing, &
1127 s_matrix=matrix_s, &
1128 scf_section=scf_section)
1129 ELSE
1130 diis_step = .false.
1131 END IF
1132
1133 eps_iter = scf_control%diagonalization%eps_iter
1134 IF (diis_step) THEN
1135 scf_env%iter_param = diis_error
1136 scf_env%iter_method = "DIIS/OTdiag"
1137 DO ispin = 1, nspin
1138 CALL copy_fm_to_dbcsr(scf_env%scf_work1(ispin), &
1139 matrix_ks(ispin)%matrix, keep_sparsity=.true.)
1140 END DO
1141 eps_iter = max(eps_iter, scf_control%diagonalization%eps_adapt*diis_error)
1142 ELSE
1143 IF (scf_env%mixing_method == 1) THEN
1144 scf_env%iter_param = scf_env%p_mix_alpha
1145 scf_env%iter_method = "P_Mix/OTdiag."
1146 ELSEIF (scf_env%mixing_method > 1) THEN
1147 scf_env%iter_param = scf_env%mixing_store%alpha
1148 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/OTdiag."
1149 END IF
1150 END IF
1151
1152 scf_env%iter_delta = 0.0_dp
1153
1154 DO ispin = 1, nspin
1155 CALL get_mo_set(mos(ispin), &
1156 mo_coeff=mo_coeff, &
1157 eigenvalues=eigenvalues, &
1158 nmo=nmo, &
1159 homo=homo)
1160 CALL ot_eigensolver(matrix_h=matrix_ks(ispin)%matrix, &
1161 matrix_s=matrix_s(1)%matrix, &
1162 matrix_c_fm=mo_coeff, &
1163 preconditioner=scf_env%ot_preconditioner(1)%preconditioner, &
1164 eps_gradient=eps_iter, &
1165 iter_max=scf_control%diagonalization%max_iter, &
1166 silent=.true., &
1167 ot_settings=scf_control%diagonalization%ot_settings)
1168 CALL calculate_subspace_eigenvalues(mo_coeff, matrix_ks(ispin)%matrix, &
1169 evals_arg=eigenvalues, &
1170 do_rotation=.true.)
1171 !MK WRITE(*,*) routinen//' copy_dbcsr_to_fm'
1172 CALL copy_fm_to_dbcsr(mos(ispin)%mo_coeff, &
1173 mos(ispin)%mo_coeff_b)
1174 !fm->dbcsr
1175 END DO
1176
1177 CALL set_mo_occupation(mo_array=mos, &
1178 smear=scf_control%smear)
1179
1180 DO ispin = 1, nspin
1181 ! does not yet handle k-points
1182 CALL calculate_density_matrix(mos(ispin), &
1183 scf_env%p_mix_new(ispin, 1)%matrix)
1184 END DO
1185
1186 END SUBROUTINE do_ot_diag
1187
1188! **************************************************************************************************
1189!> \brief Solve a set restricted open Kohn-Sham (ROKS) equations based on the
1190!> alpha and beta Kohn-Sham matrices from unrestricted Kohn-Sham.
1191!> \param scf_env ...
1192!> \param mos ...
1193!> \param matrix_ks ...
1194!> \param matrix_s ...
1195!> \param scf_control ...
1196!> \param scf_section ...
1197!> \param diis_step ...
1198!> \param orthogonal_basis ...
1199!> \par History
1200!> 04.2006 created [MK]
1201!> Revised (01.05.06,MK)
1202!> \note
1203!> this is only a high-spin ROKS.
1204! **************************************************************************************************
1205 SUBROUTINE do_roks_diag(scf_env, mos, matrix_ks, matrix_s, &
1206 scf_control, scf_section, diis_step, &
1207 orthogonal_basis)
1208
1209 ! Literature: - C. C. J. Roothaan, Rev. Mod. Phys. 32, 179 (1960)
1210 ! - M. F. Guest and V. R. Saunders, Mol. Phys. 28(3), 819 (1974)
1211 ! - M. Filatov and S. Shaik, Chem. Phys. Lett. 288, 689 (1998)
1212
1213 TYPE(qs_scf_env_type), POINTER :: scf_env
1214 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1215 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
1216 TYPE(scf_control_type), POINTER :: scf_control
1217 TYPE(section_vals_type), POINTER :: scf_section
1218 LOGICAL, INTENT(INOUT) :: diis_step
1219 LOGICAL, INTENT(IN) :: orthogonal_basis
1220
1221 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_roks_diag'
1222
1223 INTEGER :: handle, homoa, homob, imo, nalpha, nao, &
1224 nbeta, nmo
1225 REAL(kind=dp) :: diis_error, level_shift_loc
1226 REAL(kind=dp), DIMENSION(:), POINTER :: eiga, eigb, occa, occb
1227 TYPE(cp_fm_type), POINTER :: ksa, ksb, mo2ao, moa, mob, ortho, work
1228
1229! -------------------------------------------------------------------------
1230
1231 CALL timeset(routinen, handle)
1232
1233 IF (scf_env%cholesky_method == cholesky_inverse) THEN
1234 ortho => scf_env%ortho_m1
1235 ELSE
1236 ortho => scf_env%ortho
1237 END IF
1238 work => scf_env%scf_work2
1239
1240 ksa => scf_env%scf_work1(1)
1241 ksb => scf_env%scf_work1(2)
1242
1243 CALL copy_dbcsr_to_fm(matrix_ks(1)%matrix, ksa)
1244 CALL copy_dbcsr_to_fm(matrix_ks(2)%matrix, ksb)
1245
1246 ! Get MO information
1247
1248 CALL get_mo_set(mo_set=mos(1), &
1249 nao=nao, &
1250 nmo=nmo, &
1251 nelectron=nalpha, &
1252 homo=homoa, &
1253 eigenvalues=eiga, &
1254 occupation_numbers=occa, &
1255 mo_coeff=moa)
1256
1257 CALL get_mo_set(mo_set=mos(2), &
1258 nelectron=nbeta, &
1259 homo=homob, &
1260 eigenvalues=eigb, &
1261 occupation_numbers=occb, &
1262 mo_coeff=mob)
1263
1264 ! Define the amount of level-shifting
1265
1266 IF ((scf_control%level_shift /= 0.0_dp) .AND. &
1267 ((scf_control%density_guess == core_guess) .OR. &
1268 (scf_control%density_guess == restart_guess) .OR. &
1269 (scf_env%iter_count > 1))) THEN
1270 level_shift_loc = scf_control%level_shift
1271 ELSE
1272 level_shift_loc = 0.0_dp
1273 END IF
1274
1275 IF ((scf_env%iter_count > 1) .OR. &
1276 (scf_control%density_guess == core_guess) .OR. &
1277 (scf_control%density_guess == restart_guess)) THEN
1278
1279 ! Transform the spin unrestricted alpha and beta Kohn-Sham matrices
1280 ! from AO basis to MO basis: K(MO) = C(T)*K(AO)*C
1281
1282 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksa, moa, 0.0_dp, work)
1283 CALL parallel_gemm("T", "N", nao, nao, nao, 1.0_dp, moa, work, 0.0_dp, ksa)
1284
1285 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksb, moa, 0.0_dp, work)
1286 CALL parallel_gemm("T", "N", nao, nao, nao, 1.0_dp, moa, work, 0.0_dp, ksb)
1287
1288 ! Combine the spin unrestricted alpha and beta Kohn-Sham matrices
1289 ! in the MO basis
1290
1291 IF (scf_control%roks_scheme == general_roks) THEN
1292 CALL combine_ks_matrices(ksa, ksb, occa, occb, scf_control%roks_f, &
1293 nalpha, nbeta)
1294 ELSE IF (scf_control%roks_scheme == high_spin_roks) THEN
1295 CALL combine_ks_matrices(ksa, ksb, occa, occb, scf_control%roks_parameter)
1296 ELSE
1297 cpabort("Unknown ROKS scheme requested")
1298 END IF
1299
1300 ! Back-transform the restricted open Kohn-Sham matrix from MO basis
1301 ! to AO basis
1302
1303 IF (orthogonal_basis) THEN
1304 ! Q = C
1305 mo2ao => moa
1306 ELSE
1307 ! Q = S*C
1308 mo2ao => mob
1309!MK CALL copy_sm_to_fm(matrix_s(1)%matrix,work)
1310!MK CALL cp_fm_symm("L","U",nao,nao,1.0_dp,work,moa,0.0_dp,mo2ao)
1311 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, moa, mo2ao, nao)
1312 END IF
1313
1314 ! K(AO) = Q*K(MO)*Q(T)
1315
1316 CALL parallel_gemm("N", "T", nao, nao, nao, 1.0_dp, ksa, mo2ao, 0.0_dp, work)
1317 CALL parallel_gemm("N", "N", nao, nao, nao, 1.0_dp, mo2ao, work, 0.0_dp, ksa)
1318
1319 ELSE
1320
1321 ! No transformation matrix available, yet. The closed shell part,
1322 ! i.e. the beta Kohn-Sham matrix in AO basis, is taken.
1323 ! There might be better choices, anyhow.
1324
1325 CALL cp_fm_to_fm(ksb, ksa)
1326
1327 END IF
1328
1329 ! Update DIIS buffer and possibly perform DIIS extrapolation step
1330
1331 IF (scf_env%iter_count > 1) THEN
1332 IF (orthogonal_basis) THEN
1333 CALL qs_diis_b_step(diis_buffer=scf_env%scf_diis_buffer, &
1334 mo_array=mos, &
1335 kc=scf_env%scf_work1, &
1336 sc=work, &
1337 delta=scf_env%iter_delta, &
1338 error_max=diis_error, &
1339 diis_step=diis_step, &
1340 eps_diis=scf_control%eps_diis, &
1341 scf_section=scf_section, &
1342 roks=.true.)
1343 ELSE
1344 CALL qs_diis_b_step(diis_buffer=scf_env%scf_diis_buffer, &
1345 mo_array=mos, &
1346 kc=scf_env%scf_work1, &
1347 sc=work, &
1348 delta=scf_env%iter_delta, &
1349 error_max=diis_error, &
1350 diis_step=diis_step, &
1351 eps_diis=scf_control%eps_diis, &
1352 scf_section=scf_section, &
1353 s_matrix=matrix_s, &
1354 roks=.true.)
1355 END IF
1356 END IF
1357
1358 IF (diis_step) THEN
1359 scf_env%iter_param = diis_error
1360 scf_env%iter_method = "DIIS/Diag."
1361 ELSE
1362 IF (scf_env%mixing_method == 1) THEN
1363 scf_env%iter_param = scf_env%p_mix_alpha
1364 scf_env%iter_method = "P_Mix/Diag."
1365 ELSEIF (scf_env%mixing_method > 1) THEN
1366 scf_env%iter_param = scf_env%mixing_store%alpha
1367 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Diag."
1368 END IF
1369 END IF
1370
1371 scf_env%iter_delta = 0.0_dp
1372
1373 IF (level_shift_loc /= 0.0_dp) THEN
1374
1375 ! Transform the current Kohn-Sham matrix from AO to MO basis
1376 ! for level-shifting using the current MO set
1377
1378 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksa, moa, 0.0_dp, work)
1379 CALL parallel_gemm("T", "N", nao, nao, nao, 1.0_dp, moa, work, 0.0_dp, ksa)
1380
1381 ! Apply level-shifting using 50:50 split of the shift (could be relaxed)
1382
1383 DO imo = homob + 1, homoa
1384 CALL cp_fm_add_to_element(ksa, imo, imo, 0.5_dp*level_shift_loc)
1385 END DO
1386 DO imo = homoa + 1, nmo
1387 CALL cp_fm_add_to_element(ksa, imo, imo, level_shift_loc)
1388 END DO
1389
1390 ELSE IF (.NOT. orthogonal_basis) THEN
1391
1392 ! Transform the current Kohn-Sham matrix to an orthogonal basis
1393 SELECT CASE (scf_env%cholesky_method)
1394 CASE (cholesky_reduce)
1395 CALL cp_fm_cholesky_reduce(ksa, ortho)
1396 CASE (cholesky_restore)
1397 CALL cp_fm_upper_to_full(ksa, work)
1398 CALL cp_fm_cholesky_restore(ksa, nao, ortho, work, &
1399 "SOLVE", pos="RIGHT")
1400 CALL cp_fm_cholesky_restore(work, nao, ortho, ksa, &
1401 "SOLVE", pos="LEFT", transa="T")
1402 CASE (cholesky_inverse)
1403 CALL cp_fm_upper_to_full(ksa, work)
1404 CALL cp_fm_cholesky_restore(ksa, nao, ortho, work, &
1405 "MULTIPLY", pos="RIGHT")
1406 CALL cp_fm_cholesky_restore(work, nao, ortho, ksa, &
1407 "MULTIPLY", pos="LEFT", transa="T")
1408 CASE (cholesky_off)
1409 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksa, ortho, 0.0_dp, work)
1410 CALL parallel_gemm("N", "N", nao, nao, nao, 1.0_dp, ortho, work, 0.0_dp, ksa)
1411 END SELECT
1412
1413 END IF
1414
1415 ! Diagonalization of the ROKS operator matrix
1416
1417 CALL choose_eigv_solver(ksa, work, eiga)
1418
1419 ! Back-transformation of the orthonormal eigenvectors if needed
1420
1421 IF (level_shift_loc /= 0.0_dp) THEN
1422 ! Use old MO set for back-transformation if level-shifting was applied
1423 CALL cp_fm_to_fm(moa, ortho)
1424 CALL parallel_gemm("N", "N", nao, nmo, nao, 1.0_dp, ortho, work, 0.0_dp, moa)
1425 ELSE
1426 IF (orthogonal_basis) THEN
1427 CALL cp_fm_to_fm(work, moa)
1428 ELSE
1429 SELECT CASE (scf_env%cholesky_method)
1430 CASE (cholesky_reduce, cholesky_restore)
1431 CALL cp_fm_cholesky_restore(work, nmo, ortho, moa, "SOLVE")
1432 CASE (cholesky_inverse)
1433 CALL cp_fm_cholesky_restore(work, nmo, ortho, moa, "MULTIPLY")
1434 CASE (cholesky_off)
1435 CALL parallel_gemm("N", "N", nao, nmo, nao, 1.0_dp, ortho, work, 0.0_dp, moa)
1436 END SELECT
1437 END IF
1438 END IF
1439
1440 ! Correct MO eigenvalues, if level-shifting was applied
1441
1442 IF (level_shift_loc /= 0.0_dp) THEN
1443 DO imo = homob + 1, homoa
1444 eiga(imo) = eiga(imo) - 0.5_dp*level_shift_loc
1445 END DO
1446 DO imo = homoa + 1, nmo
1447 eiga(imo) = eiga(imo) - level_shift_loc
1448 END DO
1449 END IF
1450
1451 ! Update also the beta MO set
1452
1453 eigb(:) = eiga(:)
1454 CALL cp_fm_to_fm(moa, mob)
1455
1456 ! Calculate the new alpha and beta density matrix
1457
1458 ! does not yet handle k-points
1459 CALL calculate_density_matrix(mos(1), scf_env%p_mix_new(1, 1)%matrix)
1460 CALL calculate_density_matrix(mos(2), scf_env%p_mix_new(2, 1)%matrix)
1461
1462 CALL timestop(handle)
1463
1464 END SUBROUTINE do_roks_diag
1465
1466! **************************************************************************************************
1467!> \brief iterative diagonalization using the block Krylov-space approach
1468!> \param scf_env ...
1469!> \param mos ...
1470!> \param matrix_ks ...
1471!> \param scf_control ...
1472!> \param scf_section ...
1473!> \param check_moconv_only ...
1474!> \param
1475!> \par History
1476!> 05.2009 created [MI]
1477! **************************************************************************************************
1478
1479 SUBROUTINE do_block_krylov_diag(scf_env, mos, matrix_ks, &
1480 scf_control, scf_section, check_moconv_only)
1481
1482 TYPE(qs_scf_env_type), POINTER :: scf_env
1483 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1484 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1485 TYPE(scf_control_type), POINTER :: scf_control
1486 TYPE(section_vals_type), POINTER :: scf_section
1487 LOGICAL, INTENT(IN), OPTIONAL :: check_moconv_only
1488
1489 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_block_krylov_diag'
1490 REAL(kind=dp), PARAMETER :: rone = 1.0_dp, rzero = 0.0_dp
1491
1492 INTEGER :: handle, homo, ispin, iter, nao, nmo, &
1493 output_unit
1494 LOGICAL :: converged, my_check_moconv_only
1495 REAL(dp) :: eps_iter, t1, t2
1496 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues
1497 TYPE(cp_fm_type), POINTER :: c0, c1, chc, evec, ks, mo_coeff, ortho, &
1498 work
1499 TYPE(cp_logger_type), POINTER :: logger
1500
1501 logger => cp_get_default_logger()
1502 CALL timeset(routinen, handle)
1503
1504 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%LANCZOS", &
1505 extension=".scfLog")
1506
1507 my_check_moconv_only = .false.
1508 IF (PRESENT(check_moconv_only)) my_check_moconv_only = check_moconv_only
1509
1510 NULLIFY (mo_coeff, ortho, work, ks)
1511 NULLIFY (mo_eigenvalues)
1512 NULLIFY (c0, c1)
1513
1514 IF (scf_env%cholesky_method == cholesky_inverse) THEN
1515 ortho => scf_env%ortho_m1
1516 ELSE
1517 ortho => scf_env%ortho
1518 END IF
1519 work => scf_env%scf_work2
1520
1521 DO ispin = 1, SIZE(matrix_ks)
1522 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, &
1523 scf_env%scf_work1(ispin))
1524 END DO
1525
1526 IF (scf_env%mixing_method == 1) THEN
1527 scf_env%iter_param = scf_env%p_mix_alpha
1528 scf_env%iter_method = "P_Mix/Lanczos"
1529 ELSE
1530! scf_env%iter_param = scf_env%mixing_store%alpha
1531 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Lanc."
1532 END IF
1533
1534 DO ispin = 1, SIZE(matrix_ks)
1535
1536 ks => scf_env%scf_work1(ispin)
1537 CALL cp_fm_upper_to_full(ks, work)
1538
1539 CALL get_mo_set(mo_set=mos(ispin), &
1540 nao=nao, &
1541 nmo=nmo, &
1542 homo=homo, &
1543 eigenvalues=mo_eigenvalues, &
1544 mo_coeff=mo_coeff)
1545
1546 NULLIFY (c0, c1)
1547 c0 => scf_env%krylov_space%mo_conv(ispin)
1548 c1 => scf_env%krylov_space%mo_refine(ispin)
1549 SELECT CASE (scf_env%cholesky_method)
1550 CASE (cholesky_reduce)
1551 CALL cp_fm_cholesky_reduce(ks, ortho)
1552 CALL cp_fm_upper_to_full(ks, work)
1553 CALL cp_fm_cholesky_restore(mo_coeff, nmo, ortho, c0, "MULTIPLY")
1554 CASE (cholesky_restore)
1555 CALL cp_fm_cholesky_restore(ks, nao, ortho, work, &
1556 "SOLVE", pos="RIGHT")
1557 CALL cp_fm_cholesky_restore(work, nao, ortho, ks, &
1558 "SOLVE", pos="LEFT", transa="T")
1559 CALL cp_fm_cholesky_restore(mo_coeff, nmo, ortho, c0, "MULTIPLY")
1560 CASE (cholesky_inverse)
1561 CALL cp_fm_cholesky_restore(ks, nao, ortho, work, &
1562 "MULTIPLY", pos="RIGHT")
1563 CALL cp_fm_cholesky_restore(work, nao, ortho, ks, &
1564 "MULTIPLY", pos="LEFT", transa="T")
1565 CALL cp_fm_cholesky_restore(mo_coeff, nmo, ortho, c0, "SOLVE")
1566 END SELECT
1567
1568 scf_env%krylov_space%nmo_nc = nmo
1569 scf_env%krylov_space%nmo_conv = 0
1570
1571 t1 = m_walltime()
1572 IF (output_unit > 0) THEN
1573 WRITE (output_unit, "(/T15,A)") '<<<<<<<<< LANCZOS REFINEMENT <<<<<<<<<<'
1574 WRITE (output_unit, "(T8,A,T15,A,T23,A,T36,A,T49,A,T60,A,/,T8,A)") &
1575 " Spin ", " Cycle ", &
1576 " conv. MOS ", " B2MAX ", " B2MIN ", " Time", repeat("-", 60)
1577 END IF
1578 eps_iter = max(scf_env%krylov_space%eps_conv, scf_env%krylov_space%eps_adapt*scf_env%iter_delta)
1579 iter = 0
1580 converged = .false.
1581 !Check convergence of MOS
1582 IF (my_check_moconv_only) THEN
1583
1584 CALL lanczos_refinement(scf_env%krylov_space, ks, c0, c1, mo_eigenvalues, &
1585 nao, eps_iter, ispin, check_moconv_only=my_check_moconv_only)
1586 t2 = m_walltime()
1587 IF (output_unit > 0) &
1588 WRITE (output_unit, '(T8,I3,T16,I5,T24,I6,T33,E12.4,2x,E12.4,T60,F8.3)') &
1589 ispin, iter, scf_env%krylov_space%nmo_conv, &
1590 scf_env%krylov_space%max_res_norm, scf_env%krylov_space%min_res_norm, t2 - t1
1591
1592 cycle
1593 ELSE
1594 !Block Lanczos refinement
1595 DO iter = 1, scf_env%krylov_space%max_iter
1596 CALL lanczos_refinement_2v(scf_env%krylov_space, ks, c0, c1, mo_eigenvalues, &
1597 nao, eps_iter, ispin)
1598 t2 = m_walltime()
1599 IF (output_unit > 0) THEN
1600 WRITE (output_unit, '(T8,I3,T16,I5,T24,I6,T33,E12.4,2x,E12.4,T60,F8.3)') &
1601 ispin, iter, scf_env%krylov_space%nmo_conv, &
1602 scf_env%krylov_space%max_res_norm, scf_env%krylov_space%min_res_norm, t2 - t1
1603 END IF
1604 t1 = m_walltime()
1605 IF (scf_env%krylov_space%max_res_norm < eps_iter) THEN
1606 converged = .true.
1607 IF (output_unit > 0) WRITE (output_unit, *) &
1608 " Reached convergence in ", iter, " iterations "
1609 EXIT
1610 END IF
1611 END DO
1612
1613 IF (.NOT. converged .AND. output_unit > 0) THEN
1614 WRITE (output_unit, "(T4, A)") " WARNING Lanczos refinement could "// &
1615 "not converge all the mos:"
1616 WRITE (output_unit, "(T40,A,T70,I10)") " number of not converged mos ", &
1617 scf_env%krylov_space%nmo_nc
1618 WRITE (output_unit, "(T40,A,T70,E10.2)") " max norm of the residual ", &
1619 scf_env%krylov_space%max_res_norm
1620
1621 END IF
1622
1623 ! For the moment skip the re-orthogonalization
1624 IF (.false.) THEN
1625 !Re-orthogonalization
1626 NULLIFY (chc, evec)
1627 chc => scf_env%krylov_space%chc_mat(ispin)
1628 evec => scf_env%krylov_space%c_vec(ispin)
1629 CALL parallel_gemm('N', 'N', nao, nmo, nao, rone, ks, c0, rzero, work)
1630 CALL parallel_gemm('T', 'N', nmo, nmo, nao, rone, c0, work, rzero, chc)
1631 !Diagonalize (C^t)HC
1632 CALL choose_eigv_solver(chc, evec, mo_eigenvalues)
1633 !Rotate the C vectors
1634 CALL parallel_gemm('N', 'N', nao, nmo, nmo, rone, c0, evec, rzero, c1)
1635 c0 => scf_env%krylov_space%mo_refine(ispin)
1636 END IF
1637
1638 IF (scf_env%cholesky_method == cholesky_inverse) THEN
1639 CALL cp_fm_cholesky_restore(c0, nmo, ortho, mo_coeff, "MULTIPLY")
1640 ELSE
1641 CALL cp_fm_cholesky_restore(c0, nmo, ortho, mo_coeff, "SOLVE")
1642 END IF
1643
1644 CALL set_mo_occupation(mo_set=mos(ispin), &
1645 smear=scf_control%smear)
1646
1647 ! does not yet handle k-points
1648 CALL calculate_density_matrix(mos(ispin), &
1649 scf_env%p_mix_new(ispin, 1)%matrix)
1650 END IF
1651 END DO ! ispin
1652
1653 IF (output_unit > 0) THEN
1654 WRITE (output_unit, "(T15,A/)") '<<<<<<<<< END LANCZOS REFINEMENT <<<<<<<<<<'
1655 END IF
1656
1657 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
1658 "PRINT%LANCZOS")
1659
1660 CALL timestop(handle)
1661
1662 END SUBROUTINE do_block_krylov_diag
1663
1664! **************************************************************************************************
1665!> \brief iterative diagonalization using the block davidson space approach
1666!> \param qs_env ...
1667!> \param scf_env ...
1668!> \param mos ...
1669!> \param matrix_ks ...
1670!> \param matrix_s ...
1671!> \param scf_control ...
1672!> \param scf_section ...
1673!> \param check_moconv_only ...
1674!> \param
1675!> \par History
1676!> 05.2011 created [MI]
1677! **************************************************************************************************
1678
1679 SUBROUTINE do_block_davidson_diag(qs_env, scf_env, mos, matrix_ks, matrix_s, &
1680 scf_control, scf_section, check_moconv_only)
1681
1682 TYPE(qs_environment_type), POINTER :: qs_env
1683 TYPE(qs_scf_env_type), POINTER :: scf_env
1684 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1685 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
1686 TYPE(scf_control_type), POINTER :: scf_control
1687 TYPE(section_vals_type), POINTER :: scf_section
1688 LOGICAL, INTENT(IN), OPTIONAL :: check_moconv_only
1689
1690 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_block_davidson_diag'
1691
1692 INTEGER :: handle, ispin, nspins, output_unit
1693 LOGICAL :: do_prec, my_check_moconv_only
1694 TYPE(cp_logger_type), POINTER :: logger
1695
1696 logger => cp_get_default_logger()
1697 CALL timeset(routinen, handle)
1698
1699 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DAVIDSON", &
1700 extension=".scfLog")
1701
1702 IF (output_unit > 0) &
1703 WRITE (output_unit, "(/T15,A)") '<<<<<<<<< DAVIDSON ITERATIONS <<<<<<<<<<'
1704
1705 IF (scf_env%mixing_method == 1) THEN
1706 scf_env%iter_param = scf_env%p_mix_alpha
1707 scf_env%iter_method = "P_Mix/Dav."
1708 ELSE
1709 scf_env%iter_param = scf_env%mixing_store%alpha
1710 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Dav."
1711 END IF
1712
1713 my_check_moconv_only = .false.
1714 IF (PRESENT(check_moconv_only)) my_check_moconv_only = check_moconv_only
1715 do_prec = .false.
1716 IF (scf_env%block_davidson_env(1)%prec_type /= 0 .AND. &
1717 scf_env%iter_count >= scf_env%block_davidson_env(1)%first_prec) THEN
1718 do_prec = .true.
1719 END IF
1720
1721 nspins = SIZE(matrix_ks)
1722
1723 IF (do_prec .AND. (scf_env%iter_count == scf_env%block_davidson_env(1)%first_prec .OR. &
1724 modulo(scf_env%iter_count, scf_env%block_davidson_env(1)%niter_new_prec) == 0)) THEN
1725 CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
1726 prec_type=scf_env%block_davidson_env(1)%prec_type, nspins=nspins)
1727 CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
1728 scf_env%block_davidson_env(1)%prec_type, &
1729 scf_env%block_davidson_env(1)%solver_type, &
1730 scf_env%block_davidson_env(1)%energy_gap, nspins, &
1731 convert_to_dbcsr=scf_env%block_davidson_env(1)%use_sparse_mos, &
1732 full_mo_set=.true.)
1733 END IF
1734
1735 DO ispin = 1, nspins
1736 IF (scf_env%block_davidson_env(ispin)%use_sparse_mos) THEN
1737 IF (.NOT. do_prec) THEN
1738 CALL generate_extended_space_sparse(scf_env%block_davidson_env(ispin), mos(ispin), &
1739 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit)
1740 ELSE
1741 CALL generate_extended_space_sparse(scf_env%block_davidson_env(ispin), mos(ispin), &
1742 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit, &
1743 scf_env%ot_preconditioner(ispin)%preconditioner)
1744 END IF
1745
1746 ELSE
1747 IF (.NOT. do_prec) THEN
1748 CALL generate_extended_space(scf_env%block_davidson_env(ispin), mos(ispin), &
1749 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit)
1750 ELSE
1751 CALL generate_extended_space(scf_env%block_davidson_env(ispin), mos(ispin), &
1752 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit, &
1753 scf_env%ot_preconditioner(ispin)%preconditioner)
1754 END IF
1755 END IF
1756 END DO !ispin
1757
1758 CALL set_mo_occupation(mo_array=mos, &
1759 smear=scf_control%smear)
1760
1761 DO ispin = 1, nspins
1762 ! does not yet handle k-points
1763 CALL calculate_density_matrix(mos(ispin), &
1764 scf_env%p_mix_new(ispin, 1)%matrix)
1765 END DO
1766
1767 IF (output_unit > 0) THEN
1768 WRITE (output_unit, "(T15,A/)") '<<<<<<<<< END DAVIDSON ITERATION <<<<<<<<<<'
1769 END IF
1770
1771 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
1772 "PRINT%DAVIDSON")
1773
1774 CALL timestop(handle)
1775
1776 END SUBROUTINE do_block_davidson_diag
1777
1778END 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:117
cp_cfm_basic_linalg::cp_cfm_scale
Definition cp_cfm_basic_linalg.F:61
cp_cfm_types::cp_cfm_to_cfm
Definition cp_cfm_types.F:55
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:81
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
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:66
qs_mo_occupation::set_mo_occupation
Definition qs_mo_occupation.F:43
qs_scf_methods::combine_ks_matrices
Definition qs_scf_methods.F:73
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:244
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:355
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:145
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:191
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:159
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:765
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_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:744
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:208
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:118
cp_fm_basic_linalg
basic linear algebra operations for full matrices
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_upper_to_full
subroutine, public cp_fm_upper_to_full(matrix, work)
given an upper triangular matrix computes the corresponding full matrix
Definition cp_fm_basic_linalg.F:1759
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:3162
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:576
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:192
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:1274
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:208
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:1316
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:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:320
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:1568
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:1946
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:1016
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:2093
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:1882
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:167
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:803
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:1013
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:777
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:777
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:724
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:780
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:1114
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:990
kpoint_methods::kpoint_set_mo_occupation
subroutine, public kpoint_set_mo_occupation(kpoint, smear)
Given the eigenvalues of all kpoints, calculates the occupation numbers.
Definition kpoint_methods.F:879
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:333
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:106
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:123
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:987
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:1011
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:1098
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:228
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_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, 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, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
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:1057
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:919
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:141
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:643
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:397
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:110
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:57
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:73
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:375
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:475
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:79
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:151
qs_scf_diagonalization::diag_subspace_allocate
subroutine, public diag_subspace_allocate(subspace_env, qs_env, mos)
...
Definition qs_scf_diagonalization.F:935
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:1101
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:1681
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:1208
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)
Kpoint diagonalization routine Transforms matrices to kpoint, distributes kpoint groups,...
Definition qs_scf_diagonalization.F:375
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:727
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:1481
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:1005
qs_scf_diagonalization::do_general_diag
subroutine, public do_general_diag(scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step)
...
Definition qs_scf_diagonalization.F:321
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:405
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:268
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:97
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)
...
Definition qs_scf_methods.F:328
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:168
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:559
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:142
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
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:126
kpoint_types::kpoint_env_type
Keeps information about a specific k-point.
Definition kpoint_types.F:72
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:138
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:215
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:135
qs_matrix_pools::qs_matrix_pools_type
container for the pools of matrixes used by qs
Definition qs_matrix_pools.F:68
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:95
qs_scf_types::subspace_env_type
Definition qs_scf_types.F:82
scf_control_types::scf_control_type
Definition scf_control_types.F:122