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qs_scf_diagonalization.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Different diagonalization schemes that can be used
10!> for the iterative solution of the eigenvalue problem
11!> \par History
12!> started from routines previously located in the qs_scf module
13!> 05.2009
14! **************************************************************************************************
15MODULE qs_scf_diagonalization
16 USE cp_array_utils, ONLY: cp_1d_r_p_type
17 USE cp_cfm_basic_linalg, ONLY: cp_cfm_scale_and_add,&
18 cp_cfm_scale_and_add_fm
19 USE cp_cfm_diag, ONLY: cp_cfm_geeig,&
20 cp_cfm_geeig_canon
21 USE cp_cfm_types, ONLY: cp_cfm_create,&
22 cp_cfm_release,&
23 cp_cfm_set_all,&
24 cp_cfm_to_cfm,&
25 cp_cfm_to_fm,&
26 cp_cfm_type
27 USE cp_control_types, ONLY: dft_control_type,&
28 hairy_probes_type
29 USE cp_dbcsr_api, ONLY: &
30 dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_p_type, &
31 dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, &
32 dbcsr_type_symmetric
33 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
34 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
35 copy_fm_to_dbcsr,&
36 cp_dbcsr_sm_fm_multiply,&
37 dbcsr_allocate_matrix_set
38 USE cp_fm_basic_linalg, ONLY: cp_fm_symm,&
39 cp_fm_uplo_to_full
40 USE cp_fm_cholesky, ONLY: cp_fm_cholesky_reduce,&
41 cp_fm_cholesky_restore
42 USE cp_fm_diag, ONLY: choose_eigv_solver,&
43 cp_fm_geeig,&
44 cp_fm_geeig_canon
45 USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
46 fm_pool_create_fm,&
47 fm_pool_give_back_fm
48 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
49 cp_fm_struct_release,&
50 cp_fm_struct_type
51 USE cp_fm_types, ONLY: &
52 copy_info_type, cp_fm_add_to_element, cp_fm_cleanup_copy_general, cp_fm_create, &
53 cp_fm_finish_copy_general, cp_fm_get_info, cp_fm_release, cp_fm_start_copy_general, &
54 cp_fm_to_fm, cp_fm_type
55 USE cp_log_handling, ONLY: cp_get_default_logger,&
56 cp_logger_type
57 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
58 cp_print_key_unit_nr
59 USE input_constants, ONLY: &
60 cholesky_dbcsr, cholesky_inverse, cholesky_off, cholesky_reduce, cholesky_restore, &
61 core_guess, general_roks, high_spin_roks, restart_guess
62 USE input_section_types, ONLY: section_vals_get_subs_vals,&
63 section_vals_type
64 USE kinds, ONLY: dp
65 USE kpoint_methods, ONLY: kpoint_density_matrices,&
66 kpoint_density_transform,&
67 kpoint_set_mo_occupation,&
68 rskp_transform
69 USE kpoint_types, ONLY: get_kpoint_info,&
70 kpoint_env_type,&
71 kpoint_type
72 USE machine, ONLY: m_flush,&
73 m_walltime
74 USE mathconstants, ONLY: gaussi,&
75 z_one,&
76 z_zero
77 USE message_passing, ONLY: mp_para_env_type
78 USE parallel_gemm_api, ONLY: parallel_gemm
79 USE preconditioner, ONLY: prepare_preconditioner,&
80 restart_preconditioner
81 USE qs_density_matrices, ONLY: calculate_density_matrix
82 USE qs_density_mixing_types, ONLY: direct_mixing_nr,&
83 gspace_mixing_nr
84 USE qs_diis, ONLY: qs_diis_b_calc_err_kp,&
85 qs_diis_b_info_kp,&
86 qs_diis_b_step,&
87 qs_diis_b_step_kp
88 USE qs_energy_types, ONLY: qs_energy_type
89 USE qs_environment_types, ONLY: get_qs_env,&
90 qs_environment_type
91 USE qs_gspace_mixing, ONLY: gspace_mixing
92 USE qs_ks_methods, ONLY: qs_ks_update_qs_env
93 USE qs_ks_types, ONLY: qs_ks_did_change,&
94 qs_ks_env_type
95 USE qs_matrix_pools, ONLY: mpools_get,&
96 qs_matrix_pools_type
97 USE qs_mixing_utils, ONLY: charge_mixing_init,&
98 mixing_allocate,&
99 mixing_init,&
100 self_consistency_check
101 USE qs_mo_methods, ONLY: calculate_subspace_eigenvalues
102 USE qs_mo_occupation, ONLY: set_mo_occupation
103 USE qs_mo_types, ONLY: get_mo_set,&
104 mo_set_type
105 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
106 USE qs_ot_eigensolver, ONLY: ot_eigensolver
107 USE qs_rho_atom_types, ONLY: rho_atom_type
108 USE qs_rho_methods, ONLY: qs_rho_update_rho
109 USE qs_rho_types, ONLY: qs_rho_get,&
110 qs_rho_type
111 USE qs_scf_block_davidson, ONLY: generate_extended_space,&
112 generate_extended_space_sparse
113 USE qs_scf_lanczos, ONLY: lanczos_refinement,&
114 lanczos_refinement_2v
115 USE qs_scf_methods, ONLY: combine_ks_matrices,&
116 eigensolver,&
117 eigensolver_dbcsr,&
118 eigensolver_simple,&
119 eigensolver_symm,&
120 scf_env_density_mixing
121 USE qs_scf_types, ONLY: qs_scf_env_type,&
122 subspace_env_type
123 USE scf_control_types, ONLY: scf_control_type
124#include "./base/base_uses.f90"
125
126 IMPLICIT NONE
127
128 PRIVATE
129
130 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_diagonalization'
131
132 PUBLIC :: do_general_diag, do_general_diag_kp, do_roks_diag, &
133 do_special_diag, do_ot_diag, do_block_davidson_diag, &
134 do_block_krylov_diag, do_scf_diag_subspace, diag_subspace_allocate, general_eigenproblem
135
136CONTAINS
137
138! **************************************************************************************************
139!> \brief the inner loop of scf, specific to diagonalization with S matrix
140!> basically, in goes the ks matrix out goes a new p matrix
141!> \param scf_env ...
142!> \param mos ...
143!> \param matrix_ks ...
144!> \param matrix_s ...
145!> \param scf_control ...
146!> \param scf_section ...
147!> \param diis_step ...
148!> \par History
149!> 03.2006 created [Joost VandeVondele]
150! **************************************************************************************************
151
152 SUBROUTINE general_eigenproblem(scf_env, mos, matrix_ks, &
153 matrix_s, scf_control, scf_section, &
154 diis_step)
155
156 TYPE(qs_scf_env_type), POINTER :: scf_env
157 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
158 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
159 TYPE(scf_control_type), POINTER :: scf_control
160 TYPE(section_vals_type), POINTER :: scf_section
161 LOGICAL, INTENT(INOUT) :: diis_step
162
163 INTEGER :: ispin, nspin
164 LOGICAL :: do_level_shift, owns_ortho, use_jacobi
165 REAL(kind=dp) :: diis_error, eps_diis
166 TYPE(cp_fm_type), POINTER :: ortho
167 TYPE(dbcsr_type), POINTER :: ortho_dbcsr
168
169 nspin = SIZE(matrix_ks)
170 NULLIFY (ortho, ortho_dbcsr)
171
172 DO ispin = 1, nspin
173 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, &
174 scf_env%scf_work1(ispin))
175 END DO
176
177 eps_diis = scf_control%eps_diis
178
179 IF (scf_env%iter_count > 1 .AND. .NOT. scf_env%skip_diis) THEN
180 CALL qs_diis_b_step(scf_env%scf_diis_buffer, mos, scf_env%scf_work1, &
181 scf_env%scf_work2, scf_env%iter_delta, diis_error, diis_step, &
182 eps_diis, scf_control%nmixing, &
183 s_matrix=matrix_s, &
184 scf_section=scf_section)
185 ELSE
186 diis_step = .false.
187 END IF
188
189 do_level_shift = ((scf_control%level_shift /= 0.0_dp) .AND. &
190 ((scf_control%density_guess == core_guess) .OR. &
191 (scf_env%iter_count > 1)))
192
193 IF ((scf_env%iter_count > 1) .AND. &
194 (scf_env%iter_delta < scf_control%diagonalization%eps_jacobi)) THEN
195 use_jacobi = .true.
196 ELSE
197 use_jacobi = .false.
198 END IF
199
200 IF (diis_step) THEN
201 scf_env%iter_param = diis_error
202 IF (use_jacobi) THEN
203 scf_env%iter_method = "DIIS/Jacobi"
204 ELSE
205 scf_env%iter_method = "DIIS/Diag."
206 END IF
207 ELSE
208 IF (scf_env%mixing_method == 0) THEN
209 scf_env%iter_method = "NoMix/Diag."
210 ELSE IF (scf_env%mixing_method == 1) THEN
211 scf_env%iter_param = scf_env%p_mix_alpha
212 IF (use_jacobi) THEN
213 scf_env%iter_method = "P_Mix/Jacobi"
214 ELSE
215 scf_env%iter_method = "P_Mix/Diag."
216 END IF
217 ELSEIF (scf_env%mixing_method > 1) THEN
218 scf_env%iter_param = scf_env%mixing_store%alpha
219 IF (use_jacobi) THEN
220 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Jacobi"
221 ELSE
222 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Diag."
223 END IF
224 END IF
225 END IF
226
227 IF (scf_env%cholesky_method == cholesky_dbcsr) THEN
228 ortho_dbcsr => scf_env%ortho_dbcsr
229 DO ispin = 1, nspin
230 CALL eigensolver_dbcsr(matrix_ks=matrix_ks(ispin)%matrix, matrix_ks_fm=scf_env%scf_work1(ispin), &
231 mo_set=mos(ispin), &
232 ortho_dbcsr=ortho_dbcsr, &
233 ksbuf1=scf_env%buf1_dbcsr, ksbuf2=scf_env%buf2_dbcsr)
234 END DO
235
236 ELSE IF (scf_env%cholesky_method > cholesky_off) THEN
237 IF (scf_env%cholesky_method == cholesky_inverse) THEN
238 ortho => scf_env%ortho_m1
239 ELSE
240 ortho => scf_env%ortho
241 END IF
242
243 owns_ortho = .false.
244 IF (.NOT. ASSOCIATED(ortho)) THEN
245 ALLOCATE (ortho)
246 owns_ortho = .true.
247 END IF
248
249 DO ispin = 1, nspin
250 IF (do_level_shift) THEN
251 CALL eigensolver(matrix_ks_fm=scf_env%scf_work1(ispin), &
252 mo_set=mos(ispin), &
253 ortho=ortho, &
254 work=scf_env%scf_work2, &
255 cholesky_method=scf_env%cholesky_method, &
256 do_level_shift=do_level_shift, &
257 level_shift=scf_control%level_shift, &
258 matrix_u_fm=scf_env%ortho, &
259 use_jacobi=use_jacobi)
260 ELSE
261 CALL eigensolver(matrix_ks_fm=scf_env%scf_work1(ispin), &
262 mo_set=mos(ispin), &
263 ortho=ortho, &
264 work=scf_env%scf_work2, &
265 cholesky_method=scf_env%cholesky_method, &
266 do_level_shift=do_level_shift, &
267 level_shift=scf_control%level_shift, &
268 use_jacobi=use_jacobi)
269 END IF
270 END DO
271
272 IF (owns_ortho) DEALLOCATE (ortho)
273 ELSE
274 ortho => scf_env%ortho
275
276 owns_ortho = .false.
277 IF (.NOT. ASSOCIATED(ortho)) THEN
278 ALLOCATE (ortho)
279 owns_ortho = .true.
280 END IF
281
282 IF (do_level_shift) THEN
283 DO ispin = 1, nspin
284 IF (ASSOCIATED(scf_env%scf_work1_red) .AND. ASSOCIATED(scf_env%scf_work2_red) &
285 .AND. ASSOCIATED(scf_env%ortho_red) .AND. ASSOCIATED(scf_env%ortho_m1_red)) THEN
286 CALL eigensolver_symm(matrix_ks_fm=scf_env%scf_work1(ispin), &
287 mo_set=mos(ispin), &
288 ortho=ortho, &
289 work=scf_env%scf_work2, &
290 do_level_shift=do_level_shift, &
291 level_shift=scf_control%level_shift, &
292 matrix_u_fm=scf_env%ortho_m1, &
293 use_jacobi=use_jacobi, &
294 jacobi_threshold=scf_control%diagonalization%jacobi_threshold, &
295 matrix_ks_fm_red=scf_env%scf_work1_red(ispin), &
296 ortho_red=scf_env%ortho_red, &
297 work_red=scf_env%scf_work2_red, &
298 matrix_u_fm_red=scf_env%ortho_m1_red)
299 ELSE
300 CALL eigensolver_symm(matrix_ks_fm=scf_env%scf_work1(ispin), &
301 mo_set=mos(ispin), &
302 ortho=ortho, &
303 work=scf_env%scf_work2, &
304 do_level_shift=do_level_shift, &
305 level_shift=scf_control%level_shift, &
306 matrix_u_fm=scf_env%ortho_m1, &
307 use_jacobi=use_jacobi, &
308 jacobi_threshold=scf_control%diagonalization%jacobi_threshold)
309 END IF
310 END DO
311 ELSE
312 DO ispin = 1, nspin
313 IF (ASSOCIATED(scf_env%scf_work1_red) .AND. ASSOCIATED(scf_env%scf_work2_red) &
314 .AND. ASSOCIATED(scf_env%ortho_red)) THEN
315 CALL eigensolver_symm(matrix_ks_fm=scf_env%scf_work1(ispin), &
316 mo_set=mos(ispin), &
317 ortho=ortho, &
318 work=scf_env%scf_work2, &
319 do_level_shift=do_level_shift, &
320 level_shift=scf_control%level_shift, &
321 use_jacobi=use_jacobi, &
322 jacobi_threshold=scf_control%diagonalization%jacobi_threshold, &
323 matrix_ks_fm_red=scf_env%scf_work1_red(ispin), &
324 ortho_red=scf_env%ortho_red, &
325 work_red=scf_env%scf_work2_red)
326 ELSE
327 CALL eigensolver_symm(matrix_ks_fm=scf_env%scf_work1(ispin), &
328 mo_set=mos(ispin), &
329 ortho=ortho, &
330 work=scf_env%scf_work2, &
331 do_level_shift=do_level_shift, &
332 level_shift=scf_control%level_shift, &
333 use_jacobi=use_jacobi, &
334 jacobi_threshold=scf_control%diagonalization%jacobi_threshold)
335 END IF
336 END DO
337 END IF
338
339 IF (owns_ortho) DEALLOCATE (ortho)
340 END IF
341
342 END SUBROUTINE general_eigenproblem
343
344! **************************************************************************************************
345!> \brief ...
346!> \param scf_env ...
347!> \param mos ...
348!> \param matrix_ks ...
349!> \param matrix_s ...
350!> \param scf_control ...
351!> \param scf_section ...
352!> \param diis_step ...
353!> \param probe ...
354! **************************************************************************************************
355 SUBROUTINE do_general_diag(scf_env, mos, matrix_ks, &
356 matrix_s, scf_control, scf_section, &
357 diis_step, probe)
358
359 TYPE(qs_scf_env_type), POINTER :: scf_env
360 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
361 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
362 TYPE(scf_control_type), POINTER :: scf_control
363 TYPE(section_vals_type), POINTER :: scf_section
364 LOGICAL, INTENT(INOUT) :: diis_step
365 TYPE(hairy_probes_type), DIMENSION(:), OPTIONAL, &
366 POINTER :: probe
367
368 INTEGER :: ispin, nspin
369 REAL(kind=dp) :: total_zeff_corr
370
371 nspin = SIZE(matrix_ks)
372
373 CALL general_eigenproblem(scf_env, mos, matrix_ks, &
374 matrix_s, scf_control, scf_section, diis_step)
375
376 total_zeff_corr = 0.0_dp
377 total_zeff_corr = scf_env%sum_zeff_corr
378
379 IF (abs(total_zeff_corr) > 0.0_dp) THEN
380 CALL set_mo_occupation(mo_array=mos, &
381 smear=scf_control%smear, tot_zeff_corr=total_zeff_corr)
382 ELSE
383 IF (PRESENT(probe) .EQV. .true.) THEN
384 scf_control%smear%do_smear = .false.
385 CALL set_mo_occupation(mo_array=mos, &
386 smear=scf_control%smear, &
387 probe=probe)
388 ELSE
389 CALL set_mo_occupation(mo_array=mos, &
390 smear=scf_control%smear)
391 END IF
392 END IF
393
394 DO ispin = 1, nspin
395 CALL calculate_density_matrix(mos(ispin), &
396 scf_env%p_mix_new(ispin, 1)%matrix)
397 END DO
398
399 END SUBROUTINE do_general_diag
400
401! **************************************************************************************************
402!> \brief Kpoint diagonalization routine
403!> Transforms matrices to kpoint, distributes kpoint groups, performs
404!> general diagonalization (no storgae of overlap decomposition), stores
405!> MOs, calculates occupation numbers, calculates density matrices
406!> in kpoint representation, transforms density matrices to real space
407!> \param matrix_ks Kohn-sham matrices (RS indices, global)
408!> \param matrix_s Overlap matrices (RS indices, global)
409!> \param kpoints Kpoint environment
410!> \param scf_env SCF environment
411!> \param scf_control SCF control variables
412!> \param update_p ...
413!> \param diis_step ...
414!> \param diis_error ...
415!> \param qs_env ...
416!> \param probe ...
417!> \par History
418!> 08.2014 created [JGH]
419! **************************************************************************************************
420 SUBROUTINE do_general_diag_kp(matrix_ks, matrix_s, kpoints, scf_env, scf_control, update_p, &
421 diis_step, diis_error, qs_env, probe)
422
423 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
424 TYPE(kpoint_type), POINTER :: kpoints
425 TYPE(qs_scf_env_type), POINTER :: scf_env
426 TYPE(scf_control_type), POINTER :: scf_control
427 LOGICAL, INTENT(IN) :: update_p
428 LOGICAL, INTENT(INOUT) :: diis_step
429 REAL(dp), INTENT(INOUT), OPTIONAL :: diis_error
430 TYPE(qs_environment_type), OPTIONAL, POINTER :: qs_env
431 TYPE(hairy_probes_type), DIMENSION(:), OPTIONAL, &
432 POINTER :: probe
433
434 CHARACTER(len=*), PARAMETER :: routinen = 'do_general_diag_kp'
435
436 COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:) :: coeffs
437 INTEGER :: handle, ib, igroup, ik, ikp, indx, &
438 ispin, jb, kplocal, nb, nkp, &
439 nkp_groups, nspin
440 INTEGER, DIMENSION(2) :: kp_range
441 INTEGER, DIMENSION(:, :), POINTER :: kp_dist
442 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
443 LOGICAL :: do_diis, my_kpgrp, use_real_wfn
444 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
445 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
446 TYPE(copy_info_type), ALLOCATABLE, DIMENSION(:, :) :: info
447 TYPE(cp_cfm_type) :: cksmat, cmos, csmat, cwork
448 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_ao_fm_pools
449 TYPE(cp_fm_struct_type), POINTER :: matrix_struct, mo_struct
450 TYPE(cp_fm_type) :: fmdummy, fmlocal, rksmat, rsmat
451 TYPE(cp_fm_type), DIMENSION(:), POINTER :: fmwork
452 TYPE(cp_fm_type), POINTER :: imos, mo_coeff, rmos
453 TYPE(dbcsr_type), POINTER :: cmatrix, rmatrix, tmpmat
454 TYPE(kpoint_env_type), POINTER :: kp
455 TYPE(mp_para_env_type), POINTER :: para_env, para_env_global
456 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
457 POINTER :: sab_nl
458 TYPE(qs_matrix_pools_type), POINTER :: mpools
459 TYPE(section_vals_type), POINTER :: scf_section
460
461 CALL timeset(routinen, handle)
462
463 NULLIFY (sab_nl)
464 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp, use_real_wfn=use_real_wfn, kp_range=kp_range, &
465 nkp_groups=nkp_groups, kp_dist=kp_dist, sab_nl=sab_nl, &
466 cell_to_index=cell_to_index)
467 cpassert(ASSOCIATED(sab_nl))
468 kplocal = kp_range(2) - kp_range(1) + 1
469
470 !Whether we use DIIS for k-points
471 do_diis = .false.
472 IF (scf_env%iter_count > 1 .AND. .NOT. scf_env%skip_diis .AND. .NOT. use_real_wfn &
473 .AND. PRESENT(diis_error) .AND. PRESENT(qs_env)) do_diis = .true.
474
475 ! allocate some work matrices
476 ALLOCATE (rmatrix, cmatrix, tmpmat)
477 CALL dbcsr_create(rmatrix, template=matrix_ks(1, 1)%matrix, &
478 matrix_type=dbcsr_type_symmetric)
479 CALL dbcsr_create(cmatrix, template=matrix_ks(1, 1)%matrix, &
480 matrix_type=dbcsr_type_antisymmetric)
481 CALL dbcsr_create(tmpmat, template=matrix_ks(1, 1)%matrix, &
482 matrix_type=dbcsr_type_no_symmetry)
483 CALL cp_dbcsr_alloc_block_from_nbl(rmatrix, sab_nl)
484 CALL cp_dbcsr_alloc_block_from_nbl(cmatrix, sab_nl)
485
486 fmwork => scf_env%scf_work1
487
488 ! fm pools to be used within a kpoint group
489 CALL get_kpoint_info(kpoints, mpools=mpools)
490 CALL mpools_get(mpools, ao_ao_fm_pools=ao_ao_fm_pools)
491
492 CALL fm_pool_create_fm(ao_ao_fm_pools(1)%pool, fmlocal)
493 CALL cp_fm_get_info(fmlocal, matrix_struct=matrix_struct)
494
495 IF (use_real_wfn) THEN
496 CALL cp_fm_create(rksmat, matrix_struct)
497 CALL cp_fm_create(rsmat, matrix_struct)
498 ELSE
499 CALL cp_cfm_create(cksmat, matrix_struct)
500 CALL cp_cfm_create(csmat, matrix_struct)
501 CALL cp_cfm_create(cwork, matrix_struct)
502 kp => kpoints%kp_env(1)%kpoint_env
503 CALL get_mo_set(kp%mos(1, 1), mo_coeff=mo_coeff)
504 CALL cp_fm_get_info(mo_coeff, matrix_struct=mo_struct)
505 CALL cp_cfm_create(cmos, mo_struct)
506 END IF
507
508 para_env => kpoints%blacs_env_all%para_env
509 nspin = SIZE(matrix_ks, 1)
510 ALLOCATE (info(kplocal*nspin*nkp_groups, 4))
511
512 ! Setup and start all the communication
513 indx = 0
514 DO ikp = 1, kplocal
515 DO ispin = 1, nspin
516 DO igroup = 1, nkp_groups
517 ! number of current kpoint
518 ik = kp_dist(1, igroup) + ikp - 1
519 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
520 indx = indx + 1
521 IF (use_real_wfn) THEN
522 ! FT of matrices KS and S, then transfer to FM type
523 CALL dbcsr_set(rmatrix, 0.0_dp)
524 CALL rskp_transform(rmatrix=rmatrix, rsmat=matrix_ks, ispin=ispin, &
525 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
526 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
527 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1))
528 ! s matrix is not spin dependent
529 CALL dbcsr_set(rmatrix, 0.0_dp)
530 CALL rskp_transform(rmatrix=rmatrix, rsmat=matrix_s, ispin=1, &
531 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
532 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
533 CALL copy_dbcsr_to_fm(tmpmat, fmwork(3))
534 ELSE
535 ! FT of matrices KS and S, then transfer to FM type
536 CALL dbcsr_set(rmatrix, 0.0_dp)
537 CALL dbcsr_set(cmatrix, 0.0_dp)
538 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=matrix_ks, ispin=ispin, &
539 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
540 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
541 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1))
542 CALL dbcsr_desymmetrize(cmatrix, tmpmat)
543 CALL copy_dbcsr_to_fm(tmpmat, fmwork(2))
544 ! s matrix is not spin dependent, double the work
545 CALL dbcsr_set(rmatrix, 0.0_dp)
546 CALL dbcsr_set(cmatrix, 0.0_dp)
547 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=matrix_s, ispin=1, &
548 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
549 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
550 CALL copy_dbcsr_to_fm(tmpmat, fmwork(3))
551 CALL dbcsr_desymmetrize(cmatrix, tmpmat)
552 CALL copy_dbcsr_to_fm(tmpmat, fmwork(4))
553 END IF
554 ! transfer to kpoint group
555 ! redistribution of matrices, new blacs environment
556 ! fmwork -> fmlocal -> rksmat/cksmat
557 ! fmwork -> fmlocal -> rsmat/csmat
558 IF (use_real_wfn) THEN
559 IF (my_kpgrp) THEN
560 CALL cp_fm_start_copy_general(fmwork(1), rksmat, para_env, info(indx, 1))
561 CALL cp_fm_start_copy_general(fmwork(3), rsmat, para_env, info(indx, 2))
562 ELSE
563 CALL cp_fm_start_copy_general(fmwork(1), fmdummy, para_env, info(indx, 1))
564 CALL cp_fm_start_copy_general(fmwork(3), fmdummy, para_env, info(indx, 2))
565 END IF
566 ELSE
567 IF (my_kpgrp) THEN
568 CALL cp_fm_start_copy_general(fmwork(1), fmlocal, para_env, info(indx, 1))
569 CALL cp_fm_start_copy_general(fmwork(2), fmlocal, para_env, info(indx, 2))
570 CALL cp_fm_start_copy_general(fmwork(3), fmlocal, para_env, info(indx, 3))
571 CALL cp_fm_start_copy_general(fmwork(4), fmlocal, para_env, info(indx, 4))
572 ELSE
573 CALL cp_fm_start_copy_general(fmwork(1), fmdummy, para_env, info(indx, 1))
574 CALL cp_fm_start_copy_general(fmwork(2), fmdummy, para_env, info(indx, 2))
575 CALL cp_fm_start_copy_general(fmwork(3), fmdummy, para_env, info(indx, 3))
576 CALL cp_fm_start_copy_general(fmwork(4), fmdummy, para_env, info(indx, 4))
577 END IF
578 END IF
579 END DO
580 END DO
581 END DO
582
583 ! Finish communication then diagonalise in each group
584 IF (do_diis) THEN
585 CALL get_qs_env(qs_env, para_env=para_env_global)
586 scf_section => section_vals_get_subs_vals(qs_env%input, "DFT%SCF")
587 CALL qs_diis_b_info_kp(kpoints%scf_diis_buffer, ib, nb)
588 indx = 0
589 DO ikp = 1, kplocal
590 DO ispin = 1, nspin
591 DO igroup = 1, nkp_groups
592 ! number of current kpoint
593 ik = kp_dist(1, igroup) + ikp - 1
594 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
595 indx = indx + 1
596 IF (my_kpgrp) THEN
597 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 1))
598 CALL cp_cfm_scale_and_add_fm(z_zero, cksmat, z_one, fmlocal)
599 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 2))
600 CALL cp_cfm_scale_and_add_fm(z_one, cksmat, gaussi, fmlocal)
601 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 3))
602 CALL cp_cfm_scale_and_add_fm(z_zero, csmat, z_one, fmlocal)
603 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 4))
604 CALL cp_cfm_scale_and_add_fm(z_one, csmat, gaussi, fmlocal)
605 END IF
606 END DO !igroup
607
608 kp => kpoints%kp_env(ikp)%kpoint_env
609 CALL qs_diis_b_calc_err_kp(kpoints%scf_diis_buffer, ib, kp%mos, cksmat, csmat, &
610 ispin, ikp, kplocal, scf_section)
611
612 END DO !ispin
613 END DO !ikp
614
615 ALLOCATE (coeffs(nb))
616 CALL qs_diis_b_step_kp(kpoints%scf_diis_buffer, coeffs, ib, nb, scf_env%iter_delta, diis_error, &
617 diis_step, scf_control%eps_diis, nspin, nkp, kplocal, scf_control%nmixing, &
618 scf_section, para_env_global)
619
620 !build the ks matrices and idagonalize
621 DO ikp = 1, kplocal
622 DO ispin = 1, nspin
623 kp => kpoints%kp_env(ikp)%kpoint_env
624 CALL cp_cfm_to_cfm(kpoints%scf_diis_buffer%smat(ikp), csmat)
625
626 CALL cp_cfm_set_all(cksmat, z_zero)
627 DO jb = 1, nb
628 CALL cp_cfm_scale_and_add(z_one, cksmat, coeffs(jb), kpoints%scf_diis_buffer%param(jb, ispin, ikp))
629 END DO
630
631 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=rmos, eigenvalues=eigenvalues)
632 CALL get_mo_set(kp%mos(2, ispin), mo_coeff=imos)
633 IF (scf_env%cholesky_method == cholesky_off) THEN
634 CALL cp_cfm_geeig_canon(cksmat, csmat, cmos, eigenvalues, cwork, &
635 scf_control%eps_eigval)
636 ELSE
637 CALL cp_cfm_geeig(cksmat, csmat, cmos, eigenvalues, cwork)
638 END IF
639 ! copy eigenvalues to imag set (keep them in sync)
640 kp%mos(2, ispin)%eigenvalues = eigenvalues
641 ! split real and imaginary part of mos
642 CALL cp_cfm_to_fm(cmos, rmos, imos)
643 END DO
644 END DO
645
646 ELSE !no DIIS
647 diis_step = .false.
648 indx = 0
649 DO ikp = 1, kplocal
650 DO ispin = 1, nspin
651 DO igroup = 1, nkp_groups
652 ! number of current kpoint
653 ik = kp_dist(1, igroup) + ikp - 1
654 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
655 indx = indx + 1
656 IF (my_kpgrp) THEN
657 IF (use_real_wfn) THEN
658 CALL cp_fm_finish_copy_general(rksmat, info(indx, 1))
659 CALL cp_fm_finish_copy_general(rsmat, info(indx, 2))
660 ELSE
661 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 1))
662 CALL cp_cfm_scale_and_add_fm(z_zero, cksmat, z_one, fmlocal)
663 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 2))
664 CALL cp_cfm_scale_and_add_fm(z_one, cksmat, gaussi, fmlocal)
665 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 3))
666 CALL cp_cfm_scale_and_add_fm(z_zero, csmat, z_one, fmlocal)
667 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 4))
668 CALL cp_cfm_scale_and_add_fm(z_one, csmat, gaussi, fmlocal)
669 END IF
670 END IF
671 END DO
672
673 ! Each kpoint group has now information on a kpoint to be diagonalized
674 ! General eigensolver Hermite or Symmetric
675 kp => kpoints%kp_env(ikp)%kpoint_env
676 IF (use_real_wfn) THEN
677 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=mo_coeff, eigenvalues=eigenvalues)
678 IF (scf_env%cholesky_method == cholesky_off) THEN
679 CALL cp_fm_geeig_canon(rksmat, rsmat, mo_coeff, eigenvalues, fmlocal, &
680 scf_control%eps_eigval)
681 ELSE
682 CALL cp_fm_geeig(rksmat, rsmat, mo_coeff, eigenvalues, fmlocal)
683 END IF
684 ELSE
685 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=rmos, eigenvalues=eigenvalues)
686 CALL get_mo_set(kp%mos(2, ispin), mo_coeff=imos)
687 IF (scf_env%cholesky_method == cholesky_off) THEN
688 CALL cp_cfm_geeig_canon(cksmat, csmat, cmos, eigenvalues, cwork, &
689 scf_control%eps_eigval)
690 ELSE
691 CALL cp_cfm_geeig(cksmat, csmat, cmos, eigenvalues, cwork)
692 END IF
693 ! copy eigenvalues to imag set (keep them in sync)
694 kp%mos(2, ispin)%eigenvalues = eigenvalues
695 ! split real and imaginary part of mos
696 CALL cp_cfm_to_fm(cmos, rmos, imos)
697 END IF
698 END DO
699 END DO
700 END IF
701
702 ! Clean up communication
703 indx = 0
704 DO ikp = 1, kplocal
705 DO ispin = 1, nspin
706 DO igroup = 1, nkp_groups
707 ! number of current kpoint
708 ik = kp_dist(1, igroup) + ikp - 1
709 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
710 indx = indx + 1
711 IF (use_real_wfn) THEN
712 CALL cp_fm_cleanup_copy_general(info(indx, 1))
713 CALL cp_fm_cleanup_copy_general(info(indx, 2))
714 ELSE
715 CALL cp_fm_cleanup_copy_general(info(indx, 1))
716 CALL cp_fm_cleanup_copy_general(info(indx, 2))
717 CALL cp_fm_cleanup_copy_general(info(indx, 3))
718 CALL cp_fm_cleanup_copy_general(info(indx, 4))
719 END IF
720 END DO
721 END DO
722 END DO
723
724 ! All done
725 DEALLOCATE (info)
726
727 IF (update_p) THEN
728 ! MO occupations
729 IF (PRESENT(probe) .EQV. .true.) THEN
730 scf_control%smear%do_smear = .false.
731 CALL kpoint_set_mo_occupation(kpoints, scf_control%smear, &
732 probe=probe)
733 ELSE
734 CALL kpoint_set_mo_occupation(kpoints, scf_control%smear)
735 END IF
736 ! density matrices
737 CALL kpoint_density_matrices(kpoints)
738 ! density matrices in real space
739 CALL kpoint_density_transform(kpoints, scf_env%p_mix_new, .false., &
740 matrix_s(1, 1)%matrix, sab_nl, fmwork)
741 END IF
742
743 CALL dbcsr_deallocate_matrix(rmatrix)
744 CALL dbcsr_deallocate_matrix(cmatrix)
745 CALL dbcsr_deallocate_matrix(tmpmat)
746
747 IF (use_real_wfn) THEN
748 CALL cp_fm_release(rksmat)
749 CALL cp_fm_release(rsmat)
750 ELSE
751 CALL cp_cfm_release(cksmat)
752 CALL cp_cfm_release(csmat)
753 CALL cp_cfm_release(cwork)
754 CALL cp_cfm_release(cmos)
755 END IF
756 CALL fm_pool_give_back_fm(ao_ao_fm_pools(1)%pool, fmlocal)
757
758 CALL timestop(handle)
759
760 END SUBROUTINE do_general_diag_kp
761
762! **************************************************************************************************
763!> \brief inner loop within MOS subspace, to refine occupation and density,
764!> before next diagonalization of the Hamiltonian
765!> \param qs_env ...
766!> \param scf_env ...
767!> \param subspace_env ...
768!> \param mos ...
769!> \param rho ...
770!> \param ks_env ...
771!> \param scf_section ...
772!> \param scf_control ...
773!> \par History
774!> 09.2009 created [MI]
775!> \note it is assumed that when diagonalization is used, also some mixing procedure is active
776! **************************************************************************************************
777 SUBROUTINE do_scf_diag_subspace(qs_env, scf_env, subspace_env, mos, rho, &
778 ks_env, scf_section, scf_control)
779
780 TYPE(qs_environment_type), POINTER :: qs_env
781 TYPE(qs_scf_env_type), POINTER :: scf_env
782 TYPE(subspace_env_type), POINTER :: subspace_env
783 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
784 TYPE(qs_rho_type), POINTER :: rho
785 TYPE(qs_ks_env_type), POINTER :: ks_env
786 TYPE(section_vals_type), POINTER :: scf_section
787 TYPE(scf_control_type), POINTER :: scf_control
788
789 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_scf_diag_subspace'
790 REAL(kind=dp), PARAMETER :: rone = 1.0_dp, rzero = 0.0_dp
791
792 INTEGER :: handle, i, iloop, ispin, nao, nmo, &
793 nspin, output_unit
794 LOGICAL :: converged
795 REAL(dp) :: ene_diff, ene_old, iter_delta, max_val, &
796 sum_band, sum_val, t1, t2
797 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues, mo_occupations
798 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:) :: eval_first, occ_first
799 TYPE(cp_fm_type) :: work
800 TYPE(cp_fm_type), POINTER :: c0, chc, evec, mo_coeff
801 TYPE(cp_logger_type), POINTER :: logger
802 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, rho_ao
803 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
804 TYPE(dft_control_type), POINTER :: dft_control
805 TYPE(mp_para_env_type), POINTER :: para_env
806 TYPE(qs_energy_type), POINTER :: energy
807 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom
808
809 CALL timeset(routinen, handle)
810 NULLIFY (c0, chc, energy, evec, matrix_ks, mo_coeff, mo_eigenvalues, &
811 mo_occupations, dft_control, rho_ao, rho_ao_kp)
812
813 logger => cp_get_default_logger()
814 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DIAG_SUB_SCF", &
815 extension=".scfLog")
816
817 !Extra loop keeping mos unchanged and refining the subspace occupation
818 nspin = SIZE(mos)
819 CALL qs_rho_get(rho, rho_ao=rho_ao, rho_ao_kp=rho_ao_kp)
820
821 ALLOCATE (eval_first(nspin))
822 ALLOCATE (occ_first(nspin))
823 DO ispin = 1, nspin
824 CALL get_mo_set(mo_set=mos(ispin), &
825 nmo=nmo, &
826 eigenvalues=mo_eigenvalues, &
827 occupation_numbers=mo_occupations)
828 ALLOCATE (eval_first(ispin)%array(nmo))
829 ALLOCATE (occ_first(ispin)%array(nmo))
830 eval_first(ispin)%array(1:nmo) = mo_eigenvalues(1:nmo)
831 occ_first(ispin)%array(1:nmo) = mo_occupations(1:nmo)
832 END DO
833
834 DO ispin = 1, nspin
835 ! does not yet handle k-points
836 CALL dbcsr_copy(subspace_env%p_matrix_store(ispin)%matrix, rho_ao(ispin)%matrix)
837 CALL dbcsr_copy(rho_ao(ispin)%matrix, scf_env%p_mix_new(ispin, 1)%matrix)
838 END DO
839
840 subspace_env%p_matrix_mix => scf_env%p_mix_new
841
842 NULLIFY (matrix_ks, energy, para_env, matrix_s)
843 CALL get_qs_env(qs_env, &
844 matrix_ks=matrix_ks, &
845 energy=energy, &
846 matrix_s=matrix_s, &
847 para_env=para_env, &
848 dft_control=dft_control)
849
850 ! mixing storage allocation
851 IF (subspace_env%mixing_method >= gspace_mixing_nr) THEN
852 CALL mixing_allocate(qs_env, subspace_env%mixing_method, scf_env%p_mix_new, &
853 scf_env%p_delta, nspin, subspace_env%mixing_store)
854 IF (dft_control%qs_control%gapw) THEN
855 CALL get_qs_env(qs_env=qs_env, rho_atom_set=rho_atom)
856 CALL mixing_init(subspace_env%mixing_method, rho, subspace_env%mixing_store, &
857 para_env, rho_atom=rho_atom)
858 ELSEIF (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb) THEN
859 CALL charge_mixing_init(subspace_env%mixing_store)
860 ELSEIF (dft_control%qs_control%semi_empirical) THEN
861 cpabort('SE Code not possible')
862 ELSE
863 CALL mixing_init(subspace_env%mixing_method, rho, subspace_env%mixing_store, para_env)
864 END IF
865 END IF
866
867 ene_old = 0.0_dp
868 ene_diff = 0.0_dp
869 IF (output_unit > 0) THEN
870 WRITE (output_unit, "(/T19,A)") '<<<<<<<<< SUBSPACE ROTATION <<<<<<<<<<'
871 WRITE (output_unit, "(T4,A,T13,A,T21,A,T38,A,T51,A,T65,A/,T4,A)") &
872 "In-step", "Time", "Convergence", "Band ene.", "Total ene.", "Energy diff.", repeat("-", 74)
873 END IF
874
875 ! recalculate density matrix here
876
877 ! update of density
878 CALL qs_rho_update_rho(rho, qs_env=qs_env)
879
880 DO iloop = 1, subspace_env%max_iter
881 t1 = m_walltime()
882 converged = .false.
883 ene_old = energy%total
884
885 CALL qs_ks_did_change(ks_env, rho_changed=.true.)
886 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false., &
887 just_energy=.false., print_active=.false.)
888
889 max_val = 0.0_dp
890 sum_val = 0.0_dp
891 sum_band = 0.0_dp
892 DO ispin = 1, SIZE(matrix_ks)
893 CALL get_mo_set(mo_set=mos(ispin), &
894 nao=nao, &
895 nmo=nmo, &
896 eigenvalues=mo_eigenvalues, &
897 occupation_numbers=mo_occupations, &
898 mo_coeff=mo_coeff)
899
900 !compute C'HC
901 chc => subspace_env%chc_mat(ispin)
902 evec => subspace_env%c_vec(ispin)
903 c0 => subspace_env%c0(ispin)
904 CALL cp_fm_to_fm(mo_coeff, c0)
905 CALL cp_fm_create(work, c0%matrix_struct)
906 CALL cp_dbcsr_sm_fm_multiply(matrix_ks(ispin)%matrix, c0, work, nmo)
907 CALL parallel_gemm('T', 'N', nmo, nmo, nao, rone, c0, work, rzero, chc)
908 CALL cp_fm_release(work)
909 !diagonalize C'HC
910 CALL choose_eigv_solver(chc, evec, mo_eigenvalues)
911
912 !rotate the mos by the eigenvectors of C'HC
913 CALL parallel_gemm('N', 'N', nao, nmo, nmo, rone, c0, evec, rzero, mo_coeff)
914
915 CALL set_mo_occupation(mo_set=mos(ispin), &
916 smear=scf_control%smear)
917
918 ! does not yet handle k-points
919 CALL calculate_density_matrix(mos(ispin), &
920 subspace_env%p_matrix_mix(ispin, 1)%matrix)
921
922 DO i = 1, nmo
923 sum_band = sum_band + mo_eigenvalues(i)*mo_occupations(i)
924 END DO
925
926 !check for self consistency
927 END DO
928
929 IF (subspace_env%mixing_method == direct_mixing_nr) THEN
930 CALL scf_env_density_mixing(subspace_env%p_matrix_mix, &
931 scf_env%mixing_store, rho_ao_kp, para_env, iter_delta, iloop)
932 ELSE
933 CALL self_consistency_check(rho_ao_kp, scf_env%p_delta, para_env, &
934 subspace_env%p_matrix_mix, delta=iter_delta)
935 END IF
936
937 DO ispin = 1, nspin
938 ! does not yet handle k-points
939 CALL dbcsr_copy(rho_ao(ispin)%matrix, subspace_env%p_matrix_mix(ispin, 1)%matrix)
940 END DO
941 ! update of density
942 CALL qs_rho_update_rho(rho, qs_env=qs_env)
943 ! Mixing in reciprocal space
944 IF (subspace_env%mixing_method >= gspace_mixing_nr) THEN
945 CALL gspace_mixing(qs_env, scf_env%mixing_method, subspace_env%mixing_store, &
946 rho, para_env, scf_env%iter_count)
947 END IF
948
949 ene_diff = energy%total - ene_old
950 converged = (abs(ene_diff) < subspace_env%eps_ene .AND. &
951 iter_delta < subspace_env%eps_adapt*scf_env%iter_delta)
952 t2 = m_walltime()
953 IF (output_unit > 0) THEN
954 WRITE (output_unit, "(T4,I5,T11,F8.3,T18,E14.4,T34,F12.5,T46,F16.8,T62,E14.4)") &
955 iloop, t2 - t1, iter_delta, sum_band, energy%total, ene_diff
956 CALL m_flush(output_unit)
957 END IF
958 IF (converged) THEN
959 IF (output_unit > 0) WRITE (output_unit, "(T10,A,I6,A,/)") &
960 " Reached convergence in ", iloop, " iterations "
961 EXIT
962 END IF
963
964 END DO ! iloop
965
966 NULLIFY (subspace_env%p_matrix_mix)
967 DO ispin = 1, nspin
968 ! does not yet handle k-points
969 CALL dbcsr_copy(scf_env%p_mix_new(ispin, 1)%matrix, rho_ao(ispin)%matrix)
970 CALL dbcsr_copy(rho_ao(ispin)%matrix, subspace_env%p_matrix_store(ispin)%matrix)
971
972 DEALLOCATE (eval_first(ispin)%array, occ_first(ispin)%array)
973 END DO
974 DEALLOCATE (eval_first, occ_first)
975
976 CALL timestop(handle)
977
978 END SUBROUTINE do_scf_diag_subspace
979
980! **************************************************************************************************
981!> \brief ...
982!> \param subspace_env ...
983!> \param qs_env ...
984!> \param mos ...
985! **************************************************************************************************
986 SUBROUTINE diag_subspace_allocate(subspace_env, qs_env, mos)
987
988 TYPE(subspace_env_type), POINTER :: subspace_env
989 TYPE(qs_environment_type), POINTER :: qs_env
990 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
991
992 CHARACTER(LEN=*), PARAMETER :: routinen = 'diag_subspace_allocate'
993
994 INTEGER :: handle, i, ispin, nmo, nspin
995 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
996 TYPE(cp_fm_type), POINTER :: mo_coeff
997 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
998 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
999 POINTER :: sab_orb
1000
1001 CALL timeset(routinen, handle)
1002
1003 NULLIFY (sab_orb, matrix_s)
1004 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb, &
1005 matrix_s=matrix_s)
1006
1007 nspin = SIZE(mos)
1008! *** allocate p_atrix_store ***
1009 IF (.NOT. ASSOCIATED(subspace_env%p_matrix_store)) THEN
1010 CALL dbcsr_allocate_matrix_set(subspace_env%p_matrix_store, nspin)
1011
1012 DO i = 1, nspin
1013 ALLOCATE (subspace_env%p_matrix_store(i)%matrix)
1014 CALL dbcsr_create(matrix=subspace_env%p_matrix_store(i)%matrix, template=matrix_s(1)%matrix, &
1015 name="DENSITY_STORE", matrix_type=dbcsr_type_symmetric)
1016 CALL cp_dbcsr_alloc_block_from_nbl(subspace_env%p_matrix_store(i)%matrix, &
1017 sab_orb)
1018 CALL dbcsr_set(subspace_env%p_matrix_store(i)%matrix, 0.0_dp)
1019 END DO
1020
1021 END IF
1022
1023 ALLOCATE (subspace_env%chc_mat(nspin))
1024 ALLOCATE (subspace_env%c_vec(nspin))
1025 ALLOCATE (subspace_env%c0(nspin))
1026
1027 DO ispin = 1, nspin
1028 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1029 CALL cp_fm_create(subspace_env%c0(ispin), mo_coeff%matrix_struct)
1030 NULLIFY (fm_struct_tmp)
1031 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nmo, ncol_global=nmo, &
1032 para_env=mo_coeff%matrix_struct%para_env, &
1033 context=mo_coeff%matrix_struct%context)
1034 CALL cp_fm_create(subspace_env%chc_mat(ispin), fm_struct_tmp, "chc")
1035 CALL cp_fm_create(subspace_env%c_vec(ispin), fm_struct_tmp, "vec")
1036 CALL cp_fm_struct_release(fm_struct_tmp)
1037 END DO
1038
1039 CALL timestop(handle)
1040
1041 END SUBROUTINE diag_subspace_allocate
1042
1043! **************************************************************************************************
1044!> \brief the inner loop of scf, specific to diagonalization without S matrix
1045!> basically, in goes the ks matrix out goes a new p matrix
1046!> \param scf_env ...
1047!> \param mos ...
1048!> \param matrix_ks ...
1049!> \param scf_control ...
1050!> \param scf_section ...
1051!> \param diis_step ...
1052!> \par History
1053!> 03.2006 created [Joost VandeVondele]
1054! **************************************************************************************************
1055 SUBROUTINE do_special_diag(scf_env, mos, matrix_ks, scf_control, &
1056 scf_section, diis_step)
1057
1058 TYPE(qs_scf_env_type), POINTER :: scf_env
1059 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1060 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1061 TYPE(scf_control_type), POINTER :: scf_control
1062 TYPE(section_vals_type), POINTER :: scf_section
1063 LOGICAL, INTENT(INOUT) :: diis_step
1064
1065 INTEGER :: ispin, nspin
1066 LOGICAL :: do_level_shift, use_jacobi
1067 REAL(kind=dp) :: diis_error
1068
1069 nspin = SIZE(matrix_ks)
1070
1071 DO ispin = 1, nspin
1072 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, scf_env%scf_work1(ispin))
1073 END DO
1074 IF (scf_env%iter_count > 1 .AND. .NOT. scf_env%skip_diis) THEN
1075 CALL qs_diis_b_step(scf_env%scf_diis_buffer, mos, scf_env%scf_work1, &
1076 scf_env%scf_work2, scf_env%iter_delta, diis_error, diis_step, &
1077 scf_control%eps_diis, scf_control%nmixing, &
1078 scf_section=scf_section)
1079 ELSE
1080 diis_step = .false.
1081 END IF
1082
1083 IF ((scf_env%iter_count > 1) .AND. (scf_env%iter_delta < scf_control%diagonalization%eps_jacobi)) THEN
1084 use_jacobi = .true.
1085 ELSE
1086 use_jacobi = .false.
1087 END IF
1088
1089 do_level_shift = ((scf_control%level_shift /= 0.0_dp) .AND. &
1090 ((scf_control%density_guess == core_guess) .OR. (scf_env%iter_count > 1)))
1091 IF (diis_step) THEN
1092 scf_env%iter_param = diis_error
1093 IF (use_jacobi) THEN
1094 scf_env%iter_method = "DIIS/Jacobi"
1095 ELSE
1096 scf_env%iter_method = "DIIS/Diag."
1097 END IF
1098 ELSE
1099 IF (scf_env%mixing_method == 1) THEN
1100 scf_env%iter_param = scf_env%p_mix_alpha
1101 IF (use_jacobi) THEN
1102 scf_env%iter_method = "P_Mix/Jacobi"
1103 ELSE
1104 scf_env%iter_method = "P_Mix/Diag."
1105 END IF
1106 ELSEIF (scf_env%mixing_method > 1) THEN
1107 scf_env%iter_param = scf_env%mixing_store%alpha
1108 IF (use_jacobi) THEN
1109 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Jacobi"
1110 ELSE
1111 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Diag."
1112 END IF
1113 END IF
1114 END IF
1115 scf_env%iter_delta = 0.0_dp
1116
1117 DO ispin = 1, nspin
1118 CALL eigensolver_simple(matrix_ks=scf_env%scf_work1(ispin), &
1119 mo_set=mos(ispin), &
1120 work=scf_env%scf_work2, &
1121 do_level_shift=do_level_shift, &
1122 level_shift=scf_control%level_shift, &
1123 use_jacobi=use_jacobi, &
1124 jacobi_threshold=scf_control%diagonalization%jacobi_threshold)
1125 END DO
1126
1127 CALL set_mo_occupation(mo_array=mos, &
1128 smear=scf_control%smear)
1129
1130 DO ispin = 1, nspin
1131 ! does not yet handle k-points
1132 CALL calculate_density_matrix(mos(ispin), &
1133 scf_env%p_mix_new(ispin, 1)%matrix)
1134 END DO
1135
1136 END SUBROUTINE do_special_diag
1137
1138! **************************************************************************************************
1139!> \brief the inner loop of scf, specific to iterative diagonalization using OT
1140!> with S matrix; basically, in goes the ks matrix out goes a new p matrix
1141!> \param scf_env ...
1142!> \param mos ...
1143!> \param matrix_ks ...
1144!> \param matrix_s ...
1145!> \param scf_control ...
1146!> \param scf_section ...
1147!> \param diis_step ...
1148!> \par History
1149!> 10.2008 created [JGH]
1150! **************************************************************************************************
1151 SUBROUTINE do_ot_diag(scf_env, mos, matrix_ks, matrix_s, &
1152 scf_control, scf_section, diis_step)
1153
1154 TYPE(qs_scf_env_type), POINTER :: scf_env
1155 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1156 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
1157 TYPE(scf_control_type), POINTER :: scf_control
1158 TYPE(section_vals_type), POINTER :: scf_section
1159 LOGICAL, INTENT(INOUT) :: diis_step
1160
1161 INTEGER :: homo, ispin, nmo, nspin
1162 REAL(kind=dp) :: diis_error, eps_iter
1163 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
1164 TYPE(cp_fm_type), POINTER :: mo_coeff
1165
1166 NULLIFY (eigenvalues)
1167
1168 nspin = SIZE(matrix_ks)
1169
1170 DO ispin = 1, nspin
1171 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, &
1172 scf_env%scf_work1(ispin))
1173 END DO
1174
1175 IF ((scf_env%iter_count > 1) .AND. (.NOT. scf_env%skip_diis)) THEN
1176 CALL qs_diis_b_step(scf_env%scf_diis_buffer, mos, scf_env%scf_work1, &
1177 scf_env%scf_work2, scf_env%iter_delta, diis_error, diis_step, &
1178 scf_control%eps_diis, scf_control%nmixing, &
1179 s_matrix=matrix_s, &
1180 scf_section=scf_section)
1181 ELSE
1182 diis_step = .false.
1183 END IF
1184
1185 eps_iter = scf_control%diagonalization%eps_iter
1186 IF (diis_step) THEN
1187 scf_env%iter_param = diis_error
1188 scf_env%iter_method = "DIIS/OTdiag"
1189 DO ispin = 1, nspin
1190 CALL copy_fm_to_dbcsr(scf_env%scf_work1(ispin), &
1191 matrix_ks(ispin)%matrix, keep_sparsity=.true.)
1192 END DO
1193 eps_iter = max(eps_iter, scf_control%diagonalization%eps_adapt*diis_error)
1194 ELSE
1195 IF (scf_env%mixing_method == 1) THEN
1196 scf_env%iter_param = scf_env%p_mix_alpha
1197 scf_env%iter_method = "P_Mix/OTdiag."
1198 ELSEIF (scf_env%mixing_method > 1) THEN
1199 scf_env%iter_param = scf_env%mixing_store%alpha
1200 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/OTdiag."
1201 END IF
1202 END IF
1203
1204 scf_env%iter_delta = 0.0_dp
1205
1206 DO ispin = 1, nspin
1207 CALL get_mo_set(mos(ispin), &
1208 mo_coeff=mo_coeff, &
1209 eigenvalues=eigenvalues, &
1210 nmo=nmo, &
1211 homo=homo)
1212 CALL ot_eigensolver(matrix_h=matrix_ks(ispin)%matrix, &
1213 matrix_s=matrix_s(1)%matrix, &
1214 matrix_c_fm=mo_coeff, &
1215 preconditioner=scf_env%ot_preconditioner(1)%preconditioner, &
1216 eps_gradient=eps_iter, &
1217 iter_max=scf_control%diagonalization%max_iter, &
1218 silent=.true., &
1219 ot_settings=scf_control%diagonalization%ot_settings)
1220 CALL calculate_subspace_eigenvalues(mo_coeff, matrix_ks(ispin)%matrix, &
1221 evals_arg=eigenvalues, &
1222 do_rotation=.true.)
1223 CALL copy_fm_to_dbcsr(mos(ispin)%mo_coeff, &
1224 mos(ispin)%mo_coeff_b)
1225 !fm->dbcsr
1226 END DO
1227
1228 CALL set_mo_occupation(mo_array=mos, &
1229 smear=scf_control%smear)
1230
1231 DO ispin = 1, nspin
1232 ! does not yet handle k-points
1233 CALL calculate_density_matrix(mos(ispin), &
1234 scf_env%p_mix_new(ispin, 1)%matrix)
1235 END DO
1236
1237 END SUBROUTINE do_ot_diag
1238
1239! **************************************************************************************************
1240!> \brief Solve a set restricted open Kohn-Sham (ROKS) equations based on the
1241!> alpha and beta Kohn-Sham matrices from unrestricted Kohn-Sham.
1242!> \param scf_env ...
1243!> \param mos ...
1244!> \param matrix_ks ...
1245!> \param matrix_s ...
1246!> \param scf_control ...
1247!> \param scf_section ...
1248!> \param diis_step ...
1249!> \param orthogonal_basis ...
1250!> \par History
1251!> 04.2006 created [MK]
1252!> Revised (01.05.06,MK)
1253!> \note
1254!> this is only a high-spin ROKS.
1255! **************************************************************************************************
1256 SUBROUTINE do_roks_diag(scf_env, mos, matrix_ks, matrix_s, &
1257 scf_control, scf_section, diis_step, &
1258 orthogonal_basis)
1259
1260 ! Literature: - C. C. J. Roothaan, Rev. Mod. Phys. 32, 179 (1960)
1261 ! - M. F. Guest and V. R. Saunders, Mol. Phys. 28(3), 819 (1974)
1262 ! - M. Filatov and S. Shaik, Chem. Phys. Lett. 288, 689 (1998)
1263
1264 TYPE(qs_scf_env_type), POINTER :: scf_env
1265 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1266 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
1267 TYPE(scf_control_type), POINTER :: scf_control
1268 TYPE(section_vals_type), POINTER :: scf_section
1269 LOGICAL, INTENT(INOUT) :: diis_step
1270 LOGICAL, INTENT(IN) :: orthogonal_basis
1271
1272 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_roks_diag'
1273
1274 INTEGER :: handle, homoa, homob, imo, nalpha, nao, &
1275 nbeta, nmo
1276 REAL(kind=dp) :: diis_error, level_shift_loc
1277 REAL(kind=dp), DIMENSION(:), POINTER :: eiga, eigb, occa, occb
1278 TYPE(cp_fm_type), POINTER :: ksa, ksb, mo2ao, moa, mob, ortho, work
1279
1280! -------------------------------------------------------------------------
1281
1282 CALL timeset(routinen, handle)
1283
1284 IF (scf_env%cholesky_method == cholesky_inverse) THEN
1285 ortho => scf_env%ortho_m1
1286 ELSE
1287 ortho => scf_env%ortho
1288 END IF
1289 work => scf_env%scf_work2
1290
1291 ksa => scf_env%scf_work1(1)
1292 ksb => scf_env%scf_work1(2)
1293
1294 CALL copy_dbcsr_to_fm(matrix_ks(1)%matrix, ksa)
1295 CALL copy_dbcsr_to_fm(matrix_ks(2)%matrix, ksb)
1296
1297 ! Get MO information
1298
1299 CALL get_mo_set(mo_set=mos(1), &
1300 nao=nao, &
1301 nmo=nmo, &
1302 nelectron=nalpha, &
1303 homo=homoa, &
1304 eigenvalues=eiga, &
1305 occupation_numbers=occa, &
1306 mo_coeff=moa)
1307
1308 CALL get_mo_set(mo_set=mos(2), &
1309 nelectron=nbeta, &
1310 homo=homob, &
1311 eigenvalues=eigb, &
1312 occupation_numbers=occb, &
1313 mo_coeff=mob)
1314
1315 ! Define the amount of level-shifting
1316
1317 IF ((scf_control%level_shift /= 0.0_dp) .AND. &
1318 ((scf_control%density_guess == core_guess) .OR. &
1319 (scf_control%density_guess == restart_guess) .OR. &
1320 (scf_env%iter_count > 1))) THEN
1321 level_shift_loc = scf_control%level_shift
1322 ELSE
1323 level_shift_loc = 0.0_dp
1324 END IF
1325
1326 IF ((scf_env%iter_count > 1) .OR. &
1327 (scf_control%density_guess == core_guess) .OR. &
1328 (scf_control%density_guess == restart_guess)) THEN
1329
1330 ! Transform the spin unrestricted alpha and beta Kohn-Sham matrices
1331 ! from AO basis to MO basis: K(MO) = C(T)*K(AO)*C
1332
1333 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksa, moa, 0.0_dp, work)
1334 CALL parallel_gemm("T", "N", nao, nao, nao, 1.0_dp, moa, work, 0.0_dp, ksa)
1335
1336 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksb, moa, 0.0_dp, work)
1337 CALL parallel_gemm("T", "N", nao, nao, nao, 1.0_dp, moa, work, 0.0_dp, ksb)
1338
1339 ! Combine the spin unrestricted alpha and beta Kohn-Sham matrices
1340 ! in the MO basis
1341
1342 IF (scf_control%roks_scheme == general_roks) THEN
1343 CALL combine_ks_matrices(ksa, ksb, occa, occb, scf_control%roks_f, &
1344 nalpha, nbeta)
1345 ELSE IF (scf_control%roks_scheme == high_spin_roks) THEN
1346 CALL combine_ks_matrices(ksa, ksb, occa, occb, scf_control%roks_parameter)
1347 ELSE
1348 cpabort("Unknown ROKS scheme requested")
1349 END IF
1350
1351 ! Back-transform the restricted open Kohn-Sham matrix from MO basis
1352 ! to AO basis
1353
1354 IF (orthogonal_basis) THEN
1355 ! Q = C
1356 mo2ao => moa
1357 ELSE
1358 ! Q = S*C
1359 mo2ao => mob
1360!MK CALL copy_sm_to_fm(matrix_s(1)%matrix,work)
1361!MK CALL cp_fm_symm("L", "U",nao, nao, 1.0_dp, work, moa, 0.0_dp, mo2ao)
1362 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, moa, mo2ao, nao)
1363 END IF
1364
1365 ! K(AO) = Q*K(MO)*Q(T)
1366
1367 CALL parallel_gemm("N", "T", nao, nao, nao, 1.0_dp, ksa, mo2ao, 0.0_dp, work)
1368 CALL parallel_gemm("N", "N", nao, nao, nao, 1.0_dp, mo2ao, work, 0.0_dp, ksa)
1369
1370 ELSE
1371
1372 ! No transformation matrix available, yet. The closed shell part,
1373 ! i.e. the beta Kohn-Sham matrix in AO basis, is taken.
1374 ! There might be better choices, anyhow.
1375
1376 CALL cp_fm_to_fm(ksb, ksa)
1377
1378 END IF
1379
1380 ! Update DIIS buffer and possibly perform DIIS extrapolation step
1381
1382 IF (scf_env%iter_count > 1) THEN
1383 IF (orthogonal_basis) THEN
1384 CALL qs_diis_b_step(diis_buffer=scf_env%scf_diis_buffer, &
1385 mo_array=mos, &
1386 kc=scf_env%scf_work1, &
1387 sc=work, &
1388 delta=scf_env%iter_delta, &
1389 error_max=diis_error, &
1390 diis_step=diis_step, &
1391 eps_diis=scf_control%eps_diis, &
1392 scf_section=scf_section, &
1393 roks=.true.)
1394 cpassert(scf_env%iter_delta == scf_env%iter_delta)
1395 ELSE
1396 CALL qs_diis_b_step(diis_buffer=scf_env%scf_diis_buffer, &
1397 mo_array=mos, &
1398 kc=scf_env%scf_work1, &
1399 sc=work, &
1400 delta=scf_env%iter_delta, &
1401 error_max=diis_error, &
1402 diis_step=diis_step, &
1403 eps_diis=scf_control%eps_diis, &
1404 scf_section=scf_section, &
1405 s_matrix=matrix_s, &
1406 roks=.true.)
1407 END IF
1408 END IF
1409
1410 IF (diis_step) THEN
1411 scf_env%iter_param = diis_error
1412 scf_env%iter_method = "DIIS/Diag."
1413 ELSE
1414 IF (scf_env%mixing_method == 1) THEN
1415 scf_env%iter_param = scf_env%p_mix_alpha
1416 scf_env%iter_method = "P_Mix/Diag."
1417 ELSEIF (scf_env%mixing_method > 1) THEN
1418 scf_env%iter_param = scf_env%mixing_store%alpha
1419 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Diag."
1420 END IF
1421 END IF
1422
1423 scf_env%iter_delta = 0.0_dp
1424
1425 IF (level_shift_loc /= 0.0_dp) THEN
1426
1427 ! Transform the current Kohn-Sham matrix from AO to MO basis
1428 ! for level-shifting using the current MO set
1429
1430 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksa, moa, 0.0_dp, work)
1431 CALL parallel_gemm("T", "N", nao, nao, nao, 1.0_dp, moa, work, 0.0_dp, ksa)
1432
1433 ! Apply level-shifting using 50:50 split of the shift (could be relaxed)
1434
1435 DO imo = homob + 1, homoa
1436 CALL cp_fm_add_to_element(ksa, imo, imo, 0.5_dp*level_shift_loc)
1437 END DO
1438 DO imo = homoa + 1, nmo
1439 CALL cp_fm_add_to_element(ksa, imo, imo, level_shift_loc)
1440 END DO
1441
1442 ELSE IF (.NOT. orthogonal_basis) THEN
1443
1444 ! Transform the current Kohn-Sham matrix to an orthogonal basis
1445 SELECT CASE (scf_env%cholesky_method)
1446 CASE (cholesky_reduce)
1447 CALL cp_fm_cholesky_reduce(ksa, ortho)
1448 CASE (cholesky_restore)
1449 CALL cp_fm_uplo_to_full(ksa, work)
1450 CALL cp_fm_cholesky_restore(ksa, nao, ortho, work, &
1451 "SOLVE", pos="RIGHT")
1452 CALL cp_fm_cholesky_restore(work, nao, ortho, ksa, &
1453 "SOLVE", pos="LEFT", transa="T")
1454 CASE (cholesky_inverse)
1455 CALL cp_fm_uplo_to_full(ksa, work)
1456 CALL cp_fm_cholesky_restore(ksa, nao, ortho, work, &
1457 "MULTIPLY", pos="RIGHT")
1458 CALL cp_fm_cholesky_restore(work, nao, ortho, ksa, &
1459 "MULTIPLY", pos="LEFT", transa="T")
1460 CASE (cholesky_off)
1461 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksa, ortho, 0.0_dp, work)
1462 CALL parallel_gemm("N", "N", nao, nao, nao, 1.0_dp, ortho, work, 0.0_dp, ksa)
1463 END SELECT
1464
1465 END IF
1466
1467 ! Diagonalization of the ROKS operator matrix
1468
1469 CALL choose_eigv_solver(ksa, work, eiga)
1470
1471 ! Back-transformation of the orthonormal eigenvectors if needed
1472
1473 IF (level_shift_loc /= 0.0_dp) THEN
1474 ! Use old MO set for back-transformation if level-shifting was applied
1475 CALL cp_fm_to_fm(moa, ortho)
1476 CALL parallel_gemm("N", "N", nao, nmo, nao, 1.0_dp, ortho, work, 0.0_dp, moa)
1477 ELSE
1478 IF (orthogonal_basis) THEN
1479 CALL cp_fm_to_fm(work, moa)
1480 ELSE
1481 SELECT CASE (scf_env%cholesky_method)
1482 CASE (cholesky_reduce, cholesky_restore)
1483 CALL cp_fm_cholesky_restore(work, nmo, ortho, moa, "SOLVE")
1484 CASE (cholesky_inverse)
1485 CALL cp_fm_cholesky_restore(work, nmo, ortho, moa, "MULTIPLY")
1486 CASE (cholesky_off)
1487 CALL parallel_gemm("N", "N", nao, nmo, nao, 1.0_dp, ortho, work, 0.0_dp, moa)
1488 END SELECT
1489 END IF
1490 END IF
1491
1492 ! Correct MO eigenvalues, if level-shifting was applied
1493
1494 IF (level_shift_loc /= 0.0_dp) THEN
1495 DO imo = homob + 1, homoa
1496 eiga(imo) = eiga(imo) - 0.5_dp*level_shift_loc
1497 END DO
1498 DO imo = homoa + 1, nmo
1499 eiga(imo) = eiga(imo) - level_shift_loc
1500 END DO
1501 END IF
1502
1503 ! Update also the beta MO set
1504
1505 eigb(:) = eiga(:)
1506 CALL cp_fm_to_fm(moa, mob)
1507
1508 ! Calculate the new alpha and beta density matrix
1509
1510 ! does not yet handle k-points
1511 CALL calculate_density_matrix(mos(1), scf_env%p_mix_new(1, 1)%matrix)
1512 CALL calculate_density_matrix(mos(2), scf_env%p_mix_new(2, 1)%matrix)
1513
1514 CALL timestop(handle)
1515
1516 END SUBROUTINE do_roks_diag
1517
1518! **************************************************************************************************
1519!> \brief iterative diagonalization using the block Krylov-space approach
1520!> \param scf_env ...
1521!> \param mos ...
1522!> \param matrix_ks ...
1523!> \param scf_control ...
1524!> \param scf_section ...
1525!> \param check_moconv_only ...
1526!> \param
1527!> \par History
1528!> 05.2009 created [MI]
1529! **************************************************************************************************
1530
1531 SUBROUTINE do_block_krylov_diag(scf_env, mos, matrix_ks, &
1532 scf_control, scf_section, check_moconv_only)
1533
1534 TYPE(qs_scf_env_type), POINTER :: scf_env
1535 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1536 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1537 TYPE(scf_control_type), POINTER :: scf_control
1538 TYPE(section_vals_type), POINTER :: scf_section
1539 LOGICAL, INTENT(IN), OPTIONAL :: check_moconv_only
1540
1541 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_block_krylov_diag'
1542 REAL(kind=dp), PARAMETER :: rone = 1.0_dp, rzero = 0.0_dp
1543
1544 INTEGER :: handle, homo, ispin, iter, nao, nmo, &
1545 output_unit
1546 LOGICAL :: converged, my_check_moconv_only
1547 REAL(dp) :: eps_iter, t1, t2
1548 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues
1549 TYPE(cp_fm_type), POINTER :: c0, c1, chc, evec, ks, mo_coeff, ortho, &
1550 work
1551 TYPE(cp_logger_type), POINTER :: logger
1552
1553 logger => cp_get_default_logger()
1554 CALL timeset(routinen, handle)
1555
1556 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%LANCZOS", &
1557 extension=".scfLog")
1558
1559 my_check_moconv_only = .false.
1560 IF (PRESENT(check_moconv_only)) my_check_moconv_only = check_moconv_only
1561
1562 NULLIFY (mo_coeff, ortho, work, ks)
1563 NULLIFY (mo_eigenvalues)
1564 NULLIFY (c0, c1)
1565
1566 IF (scf_env%cholesky_method == cholesky_inverse) THEN
1567 ortho => scf_env%ortho_m1
1568 ELSE
1569 ortho => scf_env%ortho
1570 END IF
1571 work => scf_env%scf_work2
1572
1573 DO ispin = 1, SIZE(matrix_ks)
1574 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, &
1575 scf_env%scf_work1(ispin))
1576 END DO
1577
1578 IF (scf_env%mixing_method == 1) THEN
1579 scf_env%iter_param = scf_env%p_mix_alpha
1580 scf_env%iter_method = "P_Mix/Lanczos"
1581 ELSE
1582! scf_env%iter_param = scf_env%mixing_store%alpha
1583 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Lanc."
1584 END IF
1585
1586 DO ispin = 1, SIZE(matrix_ks)
1587
1588 ks => scf_env%scf_work1(ispin)
1589 CALL cp_fm_uplo_to_full(ks, work)
1590
1591 CALL get_mo_set(mo_set=mos(ispin), &
1592 nao=nao, &
1593 nmo=nmo, &
1594 homo=homo, &
1595 eigenvalues=mo_eigenvalues, &
1596 mo_coeff=mo_coeff)
1597
1598 NULLIFY (c0, c1)
1599 c0 => scf_env%krylov_space%mo_conv(ispin)
1600 c1 => scf_env%krylov_space%mo_refine(ispin)
1601 SELECT CASE (scf_env%cholesky_method)
1602 CASE (cholesky_reduce)
1603 CALL cp_fm_cholesky_reduce(ks, ortho)
1604 CALL cp_fm_uplo_to_full(ks, work)
1605 CALL cp_fm_cholesky_restore(mo_coeff, nmo, ortho, c0, "MULTIPLY")
1606 CASE (cholesky_restore)
1607 CALL cp_fm_cholesky_restore(ks, nao, ortho, work, &
1608 "SOLVE", pos="RIGHT")
1609 CALL cp_fm_cholesky_restore(work, nao, ortho, ks, &
1610 "SOLVE", pos="LEFT", transa="T")
1611 CALL cp_fm_cholesky_restore(mo_coeff, nmo, ortho, c0, "MULTIPLY")
1612 CASE (cholesky_inverse)
1613 CALL cp_fm_cholesky_restore(ks, nao, ortho, work, &
1614 "MULTIPLY", pos="RIGHT")
1615 CALL cp_fm_cholesky_restore(work, nao, ortho, ks, &
1616 "MULTIPLY", pos="LEFT", transa="T")
1617 CALL cp_fm_cholesky_restore(mo_coeff, nmo, ortho, c0, "SOLVE")
1618 END SELECT
1619
1620 scf_env%krylov_space%nmo_nc = nmo
1621 scf_env%krylov_space%nmo_conv = 0
1622
1623 t1 = m_walltime()
1624 IF (output_unit > 0) THEN
1625 WRITE (output_unit, "(/T15,A)") '<<<<<<<<< LANCZOS REFINEMENT <<<<<<<<<<'
1626 WRITE (output_unit, "(T8,A,T15,A,T23,A,T36,A,T49,A,T60,A,/,T8,A)") &
1627 " Spin ", " Cycle ", &
1628 " conv. MOS ", " B2MAX ", " B2MIN ", " Time", repeat("-", 60)
1629 END IF
1630 eps_iter = max(scf_env%krylov_space%eps_conv, scf_env%krylov_space%eps_adapt*scf_env%iter_delta)
1631 iter = 0
1632 converged = .false.
1633 !Check convergence of MOS
1634 IF (my_check_moconv_only) THEN
1635
1636 CALL lanczos_refinement(scf_env%krylov_space, ks, c0, c1, mo_eigenvalues, &
1637 nao, eps_iter, ispin, check_moconv_only=my_check_moconv_only)
1638 t2 = m_walltime()
1639 IF (output_unit > 0) &
1640 WRITE (output_unit, '(T8,I3,T16,I5,T24,I6,T33,E12.4,2x,E12.4,T60,F8.3)') &
1641 ispin, iter, scf_env%krylov_space%nmo_conv, &
1642 scf_env%krylov_space%max_res_norm, scf_env%krylov_space%min_res_norm, t2 - t1
1643
1644 cycle
1645 ELSE
1646 !Block Lanczos refinement
1647 DO iter = 1, scf_env%krylov_space%max_iter
1648 CALL lanczos_refinement_2v(scf_env%krylov_space, ks, c0, c1, mo_eigenvalues, &
1649 nao, eps_iter, ispin)
1650 t2 = m_walltime()
1651 IF (output_unit > 0) THEN
1652 WRITE (output_unit, '(T8,I3,T16,I5,T24,I6,T33,E12.4,2x,E12.4,T60,F8.3)') &
1653 ispin, iter, scf_env%krylov_space%nmo_conv, &
1654 scf_env%krylov_space%max_res_norm, scf_env%krylov_space%min_res_norm, t2 - t1
1655 END IF
1656 t1 = m_walltime()
1657 IF (scf_env%krylov_space%max_res_norm < eps_iter) THEN
1658 converged = .true.
1659 IF (output_unit > 0) WRITE (output_unit, *) &
1660 " Reached convergence in ", iter, " iterations "
1661 EXIT
1662 END IF
1663 END DO
1664
1665 IF (.NOT. converged .AND. output_unit > 0) THEN
1666 WRITE (output_unit, "(T4, A)") " WARNING Lanczos refinement could "// &
1667 "not converge all the mos:"
1668 WRITE (output_unit, "(T40,A,T70,I10)") " number of not converged mos ", &
1669 scf_env%krylov_space%nmo_nc
1670 WRITE (output_unit, "(T40,A,T70,E10.2)") " max norm of the residual ", &
1671 scf_env%krylov_space%max_res_norm
1672
1673 END IF
1674
1675 ! For the moment skip the re-orthogonalization
1676 IF (.false.) THEN
1677 !Re-orthogonalization
1678 NULLIFY (chc, evec)
1679 chc => scf_env%krylov_space%chc_mat(ispin)
1680 evec => scf_env%krylov_space%c_vec(ispin)
1681 CALL parallel_gemm('N', 'N', nao, nmo, nao, rone, ks, c0, rzero, work)
1682 CALL parallel_gemm('T', 'N', nmo, nmo, nao, rone, c0, work, rzero, chc)
1683 !Diagonalize (C^t)HC
1684 CALL choose_eigv_solver(chc, evec, mo_eigenvalues)
1685 !Rotate the C vectors
1686 CALL parallel_gemm('N', 'N', nao, nmo, nmo, rone, c0, evec, rzero, c1)
1687 c0 => scf_env%krylov_space%mo_refine(ispin)
1688 END IF
1689
1690 IF (scf_env%cholesky_method == cholesky_inverse) THEN
1691 CALL cp_fm_cholesky_restore(c0, nmo, ortho, mo_coeff, "MULTIPLY")
1692 ELSE
1693 CALL cp_fm_cholesky_restore(c0, nmo, ortho, mo_coeff, "SOLVE")
1694 END IF
1695
1696 CALL set_mo_occupation(mo_set=mos(ispin), &
1697 smear=scf_control%smear)
1698
1699 ! does not yet handle k-points
1700 CALL calculate_density_matrix(mos(ispin), &
1701 scf_env%p_mix_new(ispin, 1)%matrix)
1702 END IF
1703 END DO ! ispin
1704
1705 IF (output_unit > 0) THEN
1706 WRITE (output_unit, "(T15,A/)") '<<<<<<<<< END LANCZOS REFINEMENT <<<<<<<<<<'
1707 END IF
1708
1709 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
1710 "PRINT%LANCZOS")
1711
1712 CALL timestop(handle)
1713
1714 END SUBROUTINE do_block_krylov_diag
1715
1716! **************************************************************************************************
1717!> \brief iterative diagonalization using the block davidson space approach
1718!> \param qs_env ...
1719!> \param scf_env ...
1720!> \param mos ...
1721!> \param matrix_ks ...
1722!> \param matrix_s ...
1723!> \param scf_control ...
1724!> \param scf_section ...
1725!> \param check_moconv_only ...
1726!> \param
1727!> \par History
1728!> 05.2011 created [MI]
1729! **************************************************************************************************
1730
1731 SUBROUTINE do_block_davidson_diag(qs_env, scf_env, mos, matrix_ks, matrix_s, &
1732 scf_control, scf_section, check_moconv_only)
1733
1734 TYPE(qs_environment_type), POINTER :: qs_env
1735 TYPE(qs_scf_env_type), POINTER :: scf_env
1736 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1737 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
1738 TYPE(scf_control_type), POINTER :: scf_control
1739 TYPE(section_vals_type), POINTER :: scf_section
1740 LOGICAL, INTENT(IN), OPTIONAL :: check_moconv_only
1741
1742 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_block_davidson_diag'
1743
1744 INTEGER :: handle, ispin, nspins, output_unit
1745 LOGICAL :: do_prec, my_check_moconv_only
1746 TYPE(cp_logger_type), POINTER :: logger
1747
1748 logger => cp_get_default_logger()
1749 CALL timeset(routinen, handle)
1750
1751 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DAVIDSON", &
1752 extension=".scfLog")
1753
1754 IF (output_unit > 0) &
1755 WRITE (output_unit, "(/T15,A)") '<<<<<<<<< DAVIDSON ITERATIONS <<<<<<<<<<'
1756
1757 IF (scf_env%mixing_method == 1) THEN
1758 scf_env%iter_param = scf_env%p_mix_alpha
1759 scf_env%iter_method = "P_Mix/Dav."
1760 ELSE
1761 scf_env%iter_param = scf_env%mixing_store%alpha
1762 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Dav."
1763 END IF
1764
1765 my_check_moconv_only = .false.
1766 IF (PRESENT(check_moconv_only)) my_check_moconv_only = check_moconv_only
1767 do_prec = .false.
1768 IF (scf_env%block_davidson_env(1)%prec_type /= 0 .AND. &
1769 scf_env%iter_count >= scf_env%block_davidson_env(1)%first_prec) THEN
1770 do_prec = .true.
1771 END IF
1772
1773 nspins = SIZE(matrix_ks)
1774
1775 IF (do_prec .AND. (scf_env%iter_count == scf_env%block_davidson_env(1)%first_prec .OR. &
1776 modulo(scf_env%iter_count, scf_env%block_davidson_env(1)%niter_new_prec) == 0)) THEN
1777 CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
1778 prec_type=scf_env%block_davidson_env(1)%prec_type, nspins=nspins)
1779 CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
1780 scf_env%block_davidson_env(1)%prec_type, &
1781 scf_env%block_davidson_env(1)%solver_type, &
1782 scf_env%block_davidson_env(1)%energy_gap, nspins, &
1783 convert_to_dbcsr=scf_env%block_davidson_env(1)%use_sparse_mos, &
1784 full_mo_set=.true.)
1785 END IF
1786
1787 DO ispin = 1, nspins
1788 IF (scf_env%block_davidson_env(ispin)%use_sparse_mos) THEN
1789 IF (.NOT. do_prec) THEN
1790 CALL generate_extended_space_sparse(scf_env%block_davidson_env(ispin), mos(ispin), &
1791 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit)
1792 ELSE
1793 CALL generate_extended_space_sparse(scf_env%block_davidson_env(ispin), mos(ispin), &
1794 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit, &
1795 scf_env%ot_preconditioner(ispin)%preconditioner)
1796 END IF
1797
1798 ELSE
1799 IF (.NOT. do_prec) THEN
1800 CALL generate_extended_space(scf_env%block_davidson_env(ispin), mos(ispin), &
1801 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit)
1802 ELSE
1803 CALL generate_extended_space(scf_env%block_davidson_env(ispin), mos(ispin), &
1804 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit, &
1805 scf_env%ot_preconditioner(ispin)%preconditioner)
1806 END IF
1807 END IF
1808 END DO !ispin
1809
1810 CALL set_mo_occupation(mo_array=mos, &
1811 smear=scf_control%smear)
1812
1813 DO ispin = 1, nspins
1814 ! does not yet handle k-points
1815 CALL calculate_density_matrix(mos(ispin), &
1816 scf_env%p_mix_new(ispin, 1)%matrix)
1817 END DO
1818
1819 IF (output_unit > 0) THEN
1820 WRITE (output_unit, "(T15,A/)") '<<<<<<<<< END DAVIDSON ITERATION <<<<<<<<<<'
1821 END IF
1822
1823 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
1824 "PRINT%DAVIDSON")
1825
1826 CALL timestop(handle)
1827
1828 END SUBROUTINE do_block_davidson_diag
1829
1830END MODULE qs_scf_diagonalization
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:120
cp_cfm_types::cp_cfm_to_cfm
Definition cp_cfm_types.F:55
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:83
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
qs_density_matrices::calculate_density_matrix
Definition qs_density_matrices.F:58
qs_mo_methods::calculate_subspace_eigenvalues
Definition qs_mo_methods.F:67
qs_mo_occupation::set_mo_occupation
Definition qs_mo_occupation.F:45
qs_scf_methods::combine_ks_matrices
Definition qs_scf_methods.F:70
cp_array_utils
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Definition cp_array_utils.F:18
cp_cfm_basic_linalg
Basic linear algebra operations for complex full matrices.
Definition cp_cfm_basic_linalg.F:16
cp_cfm_basic_linalg::cp_cfm_scale_and_add
subroutine, public cp_cfm_scale_and_add(alpha, matrix_a, beta, matrix_b)
Scale and add two BLACS matrices (a = alpha*a + beta*b).
Definition cp_cfm_basic_linalg.F:240
cp_cfm_basic_linalg::cp_cfm_scale_and_add_fm
subroutine, public cp_cfm_scale_and_add_fm(alpha, matrix_a, beta, matrix_b)
Scale and add two BLACS matrices (a = alpha*a + beta*b). where b is a real matrix (adapted from cp_cf...
Definition cp_cfm_basic_linalg.F:351
cp_cfm_diag
used for collecting diagonalization schemes available for cp_cfm_type
Definition cp_cfm_diag.F:14
cp_cfm_diag::cp_cfm_geeig
subroutine, public cp_cfm_geeig(amatrix, bmatrix, eigenvectors, eigenvalues, work)
General Eigenvalue Problem AX = BXE Single option version: Cholesky decomposition of B.
Definition cp_cfm_diag.F:192
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:257
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:160
cp_cfm_types::cp_cfm_set_all
subroutine, public cp_cfm_set_all(matrix, alpha, beta)
Set all elements of the full matrix to alpha. Besides, set all diagonal matrix elements to beta (if g...
Definition cp_cfm_types.F:180
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:766
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name, set_zero)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:122
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_deallocate_matrix
subroutine, public dbcsr_deallocate_matrix(matrix)
...
Definition cp_dbcsr_api.F:235
cp_dbcsr_api::dbcsr_desymmetrize
subroutine, public dbcsr_desymmetrize(matrix_a, matrix_b)
...
Definition cp_dbcsr_api.F:524
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1194
cp_dbcsr_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:552
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:111
cp_fm_basic_linalg
Basic linear algebra operations for full matrices.
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_uplo_to_full
subroutine, public cp_fm_uplo_to_full(matrix, work, uplo)
given a triangular matrix according to uplo, computes the corresponding full matrix
Definition cp_fm_basic_linalg.F:1801
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:620
cp_fm_cholesky
various cholesky decomposition related routines
Definition cp_fm_cholesky.F:14
cp_fm_cholesky::cp_fm_cholesky_restore
subroutine, public cp_fm_cholesky_restore(fm_matrix, neig, fm_matrixb, fm_matrixout, op, pos, transa)
apply Cholesky decomposition op can be "SOLVE" (out = U^-1 * in) or "MULTIPLY" (out = U * in) pos can...
Definition cp_fm_cholesky.F:287
cp_fm_cholesky::cp_fm_cholesky_reduce
subroutine, public cp_fm_cholesky_reduce(matrix, matrixb, itype)
reduce a matrix pencil A,B to normal form B has to be cholesky decomposed with cp_fm_cholesky_decompo...
Definition cp_fm_cholesky.F:229
cp_fm_diag
used for collecting some of the diagonalization schemes available for cp_fm_type. cp_fm_power also mo...
Definition cp_fm_diag.F:17
cp_fm_diag::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:1355
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:234
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:1408
cp_fm_pool_types
pool for for elements that are retained and released
Definition cp_fm_pool_types.F:14
cp_fm_pool_types::fm_pool_create_fm
subroutine, public fm_pool_create_fm(pool, element, name)
returns an element, allocating it if none is in the pool
Definition cp_fm_pool_types.F:185
cp_fm_pool_types::fm_pool_give_back_fm
subroutine, public fm_pool_give_back_fm(pool, element)
returns the element to the pool
Definition cp_fm_pool_types.F:224
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:166
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:1622
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:2000
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:1064
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:2147
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:1936
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::core_guess
integer, parameter, public core_guess
Definition input_constants.F:201
input_constants::cholesky_restore
integer, parameter, public cholesky_restore
Definition input_constants.F:195
input_constants::cholesky_dbcsr
integer, parameter, public cholesky_dbcsr
Definition input_constants.F:195
input_constants::cholesky_off
integer, parameter, public cholesky_off
Definition input_constants.F:195
input_constants::cholesky_reduce
integer, parameter, public cholesky_reduce
Definition input_constants.F:195
input_constants::high_spin_roks
integer, parameter, public high_spin_roks
Definition input_constants.F:787
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:787
input_constants::restart_guess
integer, parameter, public restart_guess
Definition input_constants.F:201
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::rskp_transform
subroutine, public rskp_transform(rmatrix, cmatrix, rsmat, ispin, xkp, cell_to_index, sab_nl, is_complex, rs_sign)
Transformation of real space matrices to a kpoint.
Definition kpoint_methods.F:812
kpoint_methods::kpoint_density_transform
subroutine, public kpoint_density_transform(kpoint, denmat, wtype, tempmat, sab_nl, fmwork, for_aux_fit, pmat_ext)
generate real space density matrices in DBCSR format
Definition kpoint_methods.F:1253
kpoint_methods::kpoint_density_matrices
subroutine, public kpoint_density_matrices(kpoint, energy_weighted, for_aux_fit)
Calculate kpoint density matrices (rho(k), owned by kpoint groups)
Definition kpoint_methods.F:1129
kpoint_methods::kpoint_set_mo_occupation
subroutine, public kpoint_set_mo_occupation(kpoint, smear, probe)
Given the eigenvalues of all kpoints, calculates the occupation numbers.
Definition kpoint_methods.F:912
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:365
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:136
machine::m_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition machine.F:153
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::z_one
complex(kind=dp), parameter, public z_one
Definition mathconstants.F:143
mathconstants::gaussi
complex(kind=dp), parameter, public gaussi
Definition mathconstants.F:142
mathconstants::z_zero
complex(kind=dp), parameter, public z_zero
Definition mathconstants.F:143
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
preconditioner
computes preconditioners, and implements methods to apply them currently used in qs_ot
Definition preconditioner.F:15
preconditioner::restart_preconditioner
subroutine, public restart_preconditioner(qs_env, preconditioner, prec_type, nspins)
Allows for a restart of the preconditioner depending on the method it purges all arrays or keeps them...
Definition preconditioner.F:244
preconditioner::prepare_preconditioner
subroutine, public prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, ot_preconditioner, prec_type, solver_type, energy_gap, nspins, has_unit_metric, convert_to_dbcsr, chol_type, full_mo_set)
...
Definition preconditioner.F:309
qs_density_matrices
collects routines that calculate density matrices
Definition qs_density_matrices.F:14
qs_density_mixing_types
module that contains the definitions of the scf types
Definition qs_density_mixing_types.F:14
qs_density_mixing_types::direct_mixing_nr
integer, parameter, public direct_mixing_nr
Definition qs_density_mixing_types.F:45
qs_density_mixing_types::gspace_mixing_nr
integer, parameter, public gspace_mixing_nr
Definition qs_density_mixing_types.F:45
qs_diis
Apply the direct inversion in the iterative subspace (DIIS) of Pulay in the framework of an SCF itera...
Definition qs_diis.F:21
qs_diis::qs_diis_b_info_kp
subroutine, public qs_diis_b_info_kp(diis_buffer, ib, nb)
Update info about the current buffer step ib and the current number of buffers nb.
Definition qs_diis.F:989
qs_diis::qs_diis_b_calc_err_kp
subroutine, public qs_diis_b_calc_err_kp(diis_buffer, ib, mos, kc, sc, ispin, ikp, nkp_local, scf_section)
Calculate and store the error for a given k-point.
Definition qs_diis.F:1013
qs_diis::qs_diis_b_step_kp
subroutine, public qs_diis_b_step_kp(diis_buffer, coeffs, ib, nb, delta, error_max, diis_step, eps_diis, nspin, nkp, nkp_local, nmixing, scf_section, para_env)
Update the SCF DIIS buffer, and if appropriate does a diis step, for k-points.
Definition qs_diis.F:1100
qs_diis::qs_diis_b_step
subroutine, public qs_diis_b_step(diis_buffer, mo_array, kc, sc, delta, error_max, diis_step, eps_diis, nmixing, s_matrix, scf_section, roks)
Update the SCF DIIS buffer, and if appropriate does a diis step.
Definition qs_diis.F:230
qs_energy_types
Definition qs_energy_types.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:526
qs_gspace_mixing
Definition qs_gspace_mixing.F:9
qs_gspace_mixing::gspace_mixing
subroutine, public gspace_mixing(qs_env, mixing_method, mixing_store, rho, para_env, iter_count)
Driver for the g-space mixing, calls the proper routine given the requested method.
Definition qs_gspace_mixing.F:66
qs_ks_methods
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition qs_ks_methods.F:22
qs_ks_methods::qs_ks_update_qs_env
subroutine, public qs_ks_update_qs_env(qs_env, calculate_forces, just_energy, print_active)
updates the Kohn Sham matrix of the given qs_env (facility method)
Definition qs_ks_methods.F:1100
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:937
qs_matrix_pools
wrapper for the pools of matrixes
Definition qs_matrix_pools.F:14
qs_matrix_pools::mpools_get
subroutine, public mpools_get(mpools, ao_mo_fm_pools, ao_ao_fm_pools, mo_mo_fm_pools, ao_mosub_fm_pools, mosub_mosub_fm_pools, maxao_maxmo_fm_pool, maxao_maxao_fm_pool, maxmo_maxmo_fm_pool)
returns various attributes of the mpools (notably the pools contained in it)
Definition qs_matrix_pools.F:139
qs_mixing_utils
Definition qs_mixing_utils.F:9
qs_mixing_utils::charge_mixing_init
elemental subroutine, public charge_mixing_init(mixing_store)
initialiation needed when charge mixing is used
Definition qs_mixing_utils.F: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:399
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_ot_eigensolver
an eigen-space solver for the generalised symmetric eigenvalue problem for sparse matrices,...
Definition qs_ot_eigensolver.F:13
qs_ot_eigensolver::ot_eigensolver
subroutine, public ot_eigensolver(matrix_h, matrix_s, matrix_orthogonal_space_fm, matrix_c_fm, preconditioner, eps_gradient, iter_max, size_ortho_space, silent, ot_settings)
...
Definition qs_ot_eigensolver.F:74
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_update_rho
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
Definition qs_rho_methods.F:378
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_scf_block_davidson
module that contains the algorithms to perform an iterative diagonalization by the block-Davidson app...
Definition qs_scf_block_davidson.F:18
qs_scf_block_davidson::generate_extended_space_sparse
subroutine, public generate_extended_space_sparse(bdav_env, mo_set, matrix_h, matrix_s, output_unit, preconditioner)
...
Definition qs_scf_block_davidson.F:479
qs_scf_block_davidson::generate_extended_space
subroutine, public generate_extended_space(bdav_env, mo_set, matrix_h, matrix_s, output_unit, preconditioner)
...
Definition qs_scf_block_davidson.F:83
qs_scf_diagonalization
Different diagonalization schemes that can be used for the iterative solution of the eigenvalue probl...
Definition qs_scf_diagonalization.F:15
qs_scf_diagonalization::general_eigenproblem
subroutine, public general_eigenproblem(scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step)
the inner loop of scf, specific to diagonalization with S matrix basically, in goes the ks matrix out...
Definition qs_scf_diagonalization.F:155
qs_scf_diagonalization::diag_subspace_allocate
subroutine, public diag_subspace_allocate(subspace_env, qs_env, mos)
...
Definition qs_scf_diagonalization.F:987
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:1153
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:1733
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:1259
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:779
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:1533
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:1057
qs_scf_diagonalization::do_general_diag
subroutine, public do_general_diag(scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step, probe)
...
Definition qs_scf_diagonalization.F:358
qs_scf_diagonalization::do_general_diag_kp
subroutine, public do_general_diag_kp(matrix_ks, matrix_s, kpoints, scf_env, scf_control, update_p, diis_step, diis_error, qs_env, probe)
Kpoint diagonalization routine Transforms matrices to kpoint, distributes kpoint groups,...
Definition qs_scf_diagonalization.F:422
qs_scf_lanczos
module that contains the algorithms to perform an iterative diagonalization by the block-Lanczos appr...
Definition qs_scf_lanczos.F:15
qs_scf_lanczos::lanczos_refinement
subroutine, public lanczos_refinement(krylov_space, ks, c0, c1, eval, nao, eps_iter, ispin, check_moconv_only)
lanczos refinement by blocks of non-converged MOs
Definition qs_scf_lanczos.F:184
qs_scf_lanczos::lanczos_refinement_2v
subroutine, public lanczos_refinement_2v(krylov_space, ks, c0, c1, eval, nao, eps_iter, ispin, check_moconv_only)
...
Definition qs_scf_lanczos.F:519
qs_scf_methods
groups fairly general SCF methods, so that modules other than qs_scf can use them too split off from ...
Definition qs_scf_methods.F:19
qs_scf_methods::eigensolver_simple
subroutine, public eigensolver_simple(matrix_ks, mo_set, work, do_level_shift, level_shift, use_jacobi, jacobi_threshold)
...
Definition qs_scf_methods.F:427
qs_scf_methods::eigensolver_dbcsr
subroutine, public eigensolver_dbcsr(matrix_ks, matrix_ks_fm, mo_set, ortho_dbcsr, ksbuf1, ksbuf2)
...
Definition qs_scf_methods.F:265
qs_scf_methods::scf_env_density_mixing
subroutine, public scf_env_density_mixing(p_mix_new, mixing_store, rho_ao, para_env, iter_delta, iter_count, diis, invert)
perform (if requested) a density mixing
Definition qs_scf_methods.F:94
qs_scf_methods::eigensolver
subroutine, public eigensolver(matrix_ks_fm, mo_set, ortho, work, cholesky_method, do_level_shift, level_shift, matrix_u_fm, use_jacobi)
Diagonalise the Kohn-Sham matrix to get a new set of MO eigen- vectors and MO eigenvalues....
Definition qs_scf_methods.F:165
qs_scf_methods::eigensolver_symm
subroutine, public eigensolver_symm(matrix_ks_fm, mo_set, ortho, work, do_level_shift, level_shift, matrix_u_fm, use_jacobi, jacobi_threshold, ortho_red, work_red, matrix_ks_fm_red, matrix_u_fm_red)
...
Definition qs_scf_methods.F:331
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
cp_array_utils::cp_1d_r_p_type
represent a pointer to a 1d array
Definition cp_array_utils.F:99
cp_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:68
cp_control_types::dft_control_type
Definition cp_control_types.F:624
cp_control_types::hairy_probes_type
Definition cp_control_types.F:45
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_pool_types::cp_fm_pool_p_type
to create arrays of pools
Definition cp_fm_pool_types.F:70
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::copy_info_type
Stores the state of a copy between cp_fm_start_copy_general and cp_fm_finish_copy_general.
Definition cp_fm_types.F:140
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_env_type
Keeps information about a specific k-point.
Definition kpoint_types.F:73
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:721
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_matrix_pools::qs_matrix_pools_type
container for the pools of matrixes used by qs
Definition qs_matrix_pools.F:66
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:97
qs_scf_types::subspace_env_type
Definition qs_scf_types.F:84
scf_control_types::scf_control_type
Definition scf_control_types.F:124