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qs_scf_diagonalization.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Different diagonalization schemes that can be used
10!> for the iterative solution of the eigenvalue problem
11!> \par History
12!> started from routines previously located in the qs_scf module
13!> 05.2009
14! **************************************************************************************************
15MODULE qs_scf_diagonalization
16 USE cp_array_utils, ONLY: cp_1d_r_p_type
17 USE cp_cfm_basic_linalg, ONLY: cp_cfm_scale,&
18 cp_cfm_scale_and_add,&
19 cp_cfm_scale_and_add_fm
20 USE cp_cfm_diag, ONLY: cp_cfm_geeig,&
21 cp_cfm_geeig_canon
22 USE cp_cfm_types, ONLY: cp_cfm_create,&
23 cp_cfm_release,&
24 cp_cfm_to_cfm,&
25 cp_cfm_to_fm,&
26 cp_cfm_type
27 USE cp_control_types, ONLY: dft_control_type
28 USE cp_dbcsr_api, ONLY: &
29 dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_desymmetrize, dbcsr_p_type, &
30 dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, dbcsr_type_no_symmetry, &
31 dbcsr_type_symmetric
32 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
33 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
34 copy_fm_to_dbcsr,&
35 cp_dbcsr_sm_fm_multiply,&
36 dbcsr_allocate_matrix_set
37 USE cp_fm_basic_linalg, ONLY: cp_fm_symm,&
38 cp_fm_uplo_to_full
39 USE cp_fm_cholesky, ONLY: cp_fm_cholesky_reduce,&
40 cp_fm_cholesky_restore
41 USE cp_fm_diag, ONLY: choose_eigv_solver,&
42 cp_fm_geeig,&
43 cp_fm_geeig_canon
44 USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
45 fm_pool_create_fm,&
46 fm_pool_give_back_fm
47 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
48 cp_fm_struct_release,&
49 cp_fm_struct_type
50 USE cp_fm_types, ONLY: &
51 copy_info_type, cp_fm_add_to_element, cp_fm_cleanup_copy_general, cp_fm_create, &
52 cp_fm_finish_copy_general, cp_fm_get_info, cp_fm_release, cp_fm_start_copy_general, &
53 cp_fm_to_fm, cp_fm_type
54 USE cp_log_handling, ONLY: cp_get_default_logger,&
55 cp_logger_type
56 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
57 cp_print_key_unit_nr
58 USE input_constants, ONLY: &
59 cholesky_dbcsr, cholesky_inverse, cholesky_off, cholesky_reduce, cholesky_restore, &
60 core_guess, general_roks, high_spin_roks, restart_guess
61 USE input_section_types, ONLY: section_vals_get_subs_vals,&
62 section_vals_type
63 USE kinds, ONLY: dp
64 USE kpoint_methods, ONLY: kpoint_density_matrices,&
65 kpoint_density_transform,&
66 kpoint_set_mo_occupation,&
67 rskp_transform
68 USE kpoint_types, ONLY: get_kpoint_info,&
69 kpoint_env_type,&
70 kpoint_type
71 USE machine, ONLY: m_flush,&
72 m_walltime
73 USE message_passing, ONLY: mp_para_env_type
74 USE parallel_gemm_api, ONLY: parallel_gemm
75 USE preconditioner, ONLY: prepare_preconditioner,&
76 restart_preconditioner
77 USE qs_density_matrices, ONLY: calculate_density_matrix
78 USE qs_density_mixing_types, ONLY: direct_mixing_nr,&
79 gspace_mixing_nr
80 USE qs_diis, ONLY: qs_diis_b_calc_err_kp,&
81 qs_diis_b_info_kp,&
82 qs_diis_b_step,&
83 qs_diis_b_step_kp
84 USE qs_energy_types, ONLY: qs_energy_type
85 USE qs_environment_types, ONLY: get_qs_env,&
86 qs_environment_type
87 USE qs_gspace_mixing, ONLY: gspace_mixing
88 USE qs_ks_methods, ONLY: qs_ks_update_qs_env
89 USE qs_ks_types, ONLY: qs_ks_did_change,&
90 qs_ks_env_type
91 USE qs_matrix_pools, ONLY: mpools_get,&
92 qs_matrix_pools_type
93 USE qs_mixing_utils, ONLY: charge_mixing_init,&
94 mixing_allocate,&
95 mixing_init,&
96 self_consistency_check
97 USE qs_mo_methods, ONLY: calculate_subspace_eigenvalues
98 USE qs_mo_occupation, ONLY: set_mo_occupation
99 USE qs_mo_types, ONLY: get_mo_set,&
100 mo_set_type
101 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
102 USE qs_ot_eigensolver, ONLY: ot_eigensolver
103 USE qs_rho_atom_types, ONLY: rho_atom_type
104 USE qs_rho_methods, ONLY: qs_rho_update_rho
105 USE qs_rho_types, ONLY: qs_rho_get,&
106 qs_rho_type
107 USE qs_scf_block_davidson, ONLY: generate_extended_space,&
108 generate_extended_space_sparse
109 USE qs_scf_lanczos, ONLY: lanczos_refinement,&
110 lanczos_refinement_2v
111 USE qs_scf_methods, ONLY: combine_ks_matrices,&
112 eigensolver,&
113 eigensolver_dbcsr,&
114 eigensolver_simple,&
115 eigensolver_symm,&
116 scf_env_density_mixing
117 USE qs_scf_types, ONLY: qs_scf_env_type,&
118 subspace_env_type
119 USE scf_control_types, ONLY: scf_control_type
120#include "./base/base_uses.f90"
121
122 IMPLICIT NONE
123
124 PRIVATE
125
126 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_diagonalization'
127
128 PUBLIC :: do_general_diag, do_general_diag_kp, do_roks_diag, &
129 do_special_diag, do_ot_diag, do_block_davidson_diag, &
130 do_block_krylov_diag, do_scf_diag_subspace, diag_subspace_allocate, general_eigenproblem
131
132CONTAINS
133
134! **************************************************************************************************
135!> \brief the inner loop of scf, specific to diagonalization with S matrix
136!> basically, in goes the ks matrix out goes a new p matrix
137!> \param scf_env ...
138!> \param mos ...
139!> \param matrix_ks ...
140!> \param matrix_s ...
141!> \param scf_control ...
142!> \param scf_section ...
143!> \param diis_step ...
144!> \par History
145!> 03.2006 created [Joost VandeVondele]
146! **************************************************************************************************
147
148 SUBROUTINE general_eigenproblem(scf_env, mos, matrix_ks, &
149 matrix_s, scf_control, scf_section, &
150 diis_step)
151
152 TYPE(qs_scf_env_type), POINTER :: scf_env
153 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
154 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
155 TYPE(scf_control_type), POINTER :: scf_control
156 TYPE(section_vals_type), POINTER :: scf_section
157 LOGICAL, INTENT(INOUT) :: diis_step
158
159 INTEGER :: ispin, nspin
160 LOGICAL :: do_level_shift, owns_ortho, use_jacobi
161 REAL(kind=dp) :: diis_error, eps_diis
162 TYPE(cp_fm_type), POINTER :: ortho
163 TYPE(dbcsr_type), POINTER :: ortho_dbcsr
164
165 nspin = SIZE(matrix_ks)
166 NULLIFY (ortho, ortho_dbcsr)
167
168 DO ispin = 1, nspin
169 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, &
170 scf_env%scf_work1(ispin))
171 END DO
172
173 eps_diis = scf_control%eps_diis
174
175 IF (scf_env%iter_count > 1 .AND. .NOT. scf_env%skip_diis) THEN
176 CALL qs_diis_b_step(scf_env%scf_diis_buffer, mos, scf_env%scf_work1, &
177 scf_env%scf_work2, scf_env%iter_delta, diis_error, diis_step, &
178 eps_diis, scf_control%nmixing, &
179 s_matrix=matrix_s, &
180 scf_section=scf_section)
181 ELSE
182 diis_step = .false.
183 END IF
184
185 do_level_shift = ((scf_control%level_shift /= 0.0_dp) .AND. &
186 ((scf_control%density_guess == core_guess) .OR. &
187 (scf_env%iter_count > 1)))
188
189 IF ((scf_env%iter_count > 1) .AND. &
190 (scf_env%iter_delta < scf_control%diagonalization%eps_jacobi)) THEN
191 use_jacobi = .true.
192 ELSE
193 use_jacobi = .false.
194 END IF
195
196 IF (diis_step) THEN
197 scf_env%iter_param = diis_error
198 IF (use_jacobi) THEN
199 scf_env%iter_method = "DIIS/Jacobi"
200 ELSE
201 scf_env%iter_method = "DIIS/Diag."
202 END IF
203 ELSE
204 IF (scf_env%mixing_method == 0) THEN
205 scf_env%iter_method = "NoMix/Diag."
206 ELSE IF (scf_env%mixing_method == 1) THEN
207 scf_env%iter_param = scf_env%p_mix_alpha
208 IF (use_jacobi) THEN
209 scf_env%iter_method = "P_Mix/Jacobi"
210 ELSE
211 scf_env%iter_method = "P_Mix/Diag."
212 END IF
213 ELSEIF (scf_env%mixing_method > 1) THEN
214 scf_env%iter_param = scf_env%mixing_store%alpha
215 IF (use_jacobi) THEN
216 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Jacobi"
217 ELSE
218 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Diag."
219 END IF
220 END IF
221 END IF
222
223 IF (scf_env%cholesky_method == cholesky_dbcsr) THEN
224 ortho_dbcsr => scf_env%ortho_dbcsr
225 DO ispin = 1, nspin
226 CALL eigensolver_dbcsr(matrix_ks=matrix_ks(ispin)%matrix, matrix_ks_fm=scf_env%scf_work1(ispin), &
227 mo_set=mos(ispin), &
228 ortho_dbcsr=ortho_dbcsr, &
229 ksbuf1=scf_env%buf1_dbcsr, ksbuf2=scf_env%buf2_dbcsr)
230 END DO
231
232 ELSE IF (scf_env%cholesky_method > cholesky_off) THEN
233 IF (scf_env%cholesky_method == cholesky_inverse) THEN
234 ortho => scf_env%ortho_m1
235 ELSE
236 ortho => scf_env%ortho
237 END IF
238
239 owns_ortho = .false.
240 IF (.NOT. ASSOCIATED(ortho)) THEN
241 ALLOCATE (ortho)
242 owns_ortho = .true.
243 END IF
244
245 DO ispin = 1, nspin
246 IF (do_level_shift) THEN
247 CALL eigensolver(matrix_ks_fm=scf_env%scf_work1(ispin), &
248 mo_set=mos(ispin), &
249 ortho=ortho, &
250 work=scf_env%scf_work2, &
251 cholesky_method=scf_env%cholesky_method, &
252 do_level_shift=do_level_shift, &
253 level_shift=scf_control%level_shift, &
254 matrix_u_fm=scf_env%ortho, &
255 use_jacobi=use_jacobi)
256 ELSE
257 CALL eigensolver(matrix_ks_fm=scf_env%scf_work1(ispin), &
258 mo_set=mos(ispin), &
259 ortho=ortho, &
260 work=scf_env%scf_work2, &
261 cholesky_method=scf_env%cholesky_method, &
262 do_level_shift=do_level_shift, &
263 level_shift=scf_control%level_shift, &
264 use_jacobi=use_jacobi)
265 END IF
266 END DO
267
268 IF (owns_ortho) DEALLOCATE (ortho)
269 ELSE
270 ortho => scf_env%ortho
271
272 owns_ortho = .false.
273 IF (.NOT. ASSOCIATED(ortho)) THEN
274 ALLOCATE (ortho)
275 owns_ortho = .true.
276 END IF
277
278 IF (do_level_shift) THEN
279 DO ispin = 1, nspin
280 IF (ASSOCIATED(scf_env%scf_work1_red) .AND. ASSOCIATED(scf_env%scf_work2_red) &
281 .AND. ASSOCIATED(scf_env%ortho_red) .AND. ASSOCIATED(scf_env%ortho_m1_red)) THEN
282 CALL eigensolver_symm(matrix_ks_fm=scf_env%scf_work1(ispin), &
283 mo_set=mos(ispin), &
284 ortho=ortho, &
285 work=scf_env%scf_work2, &
286 do_level_shift=do_level_shift, &
287 level_shift=scf_control%level_shift, &
288 matrix_u_fm=scf_env%ortho_m1, &
289 use_jacobi=use_jacobi, &
290 jacobi_threshold=scf_control%diagonalization%jacobi_threshold, &
291 matrix_ks_fm_red=scf_env%scf_work1_red(ispin), &
292 ortho_red=scf_env%ortho_red, &
293 work_red=scf_env%scf_work2_red, &
294 matrix_u_fm_red=scf_env%ortho_m1_red)
295 ELSE
296 CALL eigensolver_symm(matrix_ks_fm=scf_env%scf_work1(ispin), &
297 mo_set=mos(ispin), &
298 ortho=ortho, &
299 work=scf_env%scf_work2, &
300 do_level_shift=do_level_shift, &
301 level_shift=scf_control%level_shift, &
302 matrix_u_fm=scf_env%ortho_m1, &
303 use_jacobi=use_jacobi, &
304 jacobi_threshold=scf_control%diagonalization%jacobi_threshold)
305 END IF
306 END DO
307 ELSE
308 DO ispin = 1, nspin
309 IF (ASSOCIATED(scf_env%scf_work1_red) .AND. ASSOCIATED(scf_env%scf_work2_red) &
310 .AND. ASSOCIATED(scf_env%ortho_red)) THEN
311 CALL eigensolver_symm(matrix_ks_fm=scf_env%scf_work1(ispin), &
312 mo_set=mos(ispin), &
313 ortho=ortho, &
314 work=scf_env%scf_work2, &
315 do_level_shift=do_level_shift, &
316 level_shift=scf_control%level_shift, &
317 use_jacobi=use_jacobi, &
318 jacobi_threshold=scf_control%diagonalization%jacobi_threshold, &
319 matrix_ks_fm_red=scf_env%scf_work1_red(ispin), &
320 ortho_red=scf_env%ortho_red, &
321 work_red=scf_env%scf_work2_red)
322 ELSE
323 CALL eigensolver_symm(matrix_ks_fm=scf_env%scf_work1(ispin), &
324 mo_set=mos(ispin), &
325 ortho=ortho, &
326 work=scf_env%scf_work2, &
327 do_level_shift=do_level_shift, &
328 level_shift=scf_control%level_shift, &
329 use_jacobi=use_jacobi, &
330 jacobi_threshold=scf_control%diagonalization%jacobi_threshold)
331 END IF
332 END DO
333 END IF
334
335 IF (owns_ortho) DEALLOCATE (ortho)
336 END IF
337
338 END SUBROUTINE general_eigenproblem
339
340! **************************************************************************************************
341!> \brief ...
342!> \param scf_env ...
343!> \param mos ...
344!> \param matrix_ks ...
345!> \param matrix_s ...
346!> \param scf_control ...
347!> \param scf_section ...
348!> \param diis_step ...
349! **************************************************************************************************
350 SUBROUTINE do_general_diag(scf_env, mos, matrix_ks, &
351 matrix_s, scf_control, scf_section, &
352 diis_step)
353
354 TYPE(qs_scf_env_type), POINTER :: scf_env
355 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
356 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
357 TYPE(scf_control_type), POINTER :: scf_control
358 TYPE(section_vals_type), POINTER :: scf_section
359 LOGICAL, INTENT(INOUT) :: diis_step
360
361 INTEGER :: ispin, nspin
362 REAL(kind=dp) :: total_zeff_corr
363
364 nspin = SIZE(matrix_ks)
365
366 CALL general_eigenproblem(scf_env, mos, matrix_ks, &
367 matrix_s, scf_control, scf_section, diis_step)
368
369 total_zeff_corr = 0.0_dp
370 total_zeff_corr = scf_env%sum_zeff_corr
371
372 IF (abs(total_zeff_corr) > 0.0_dp) THEN
373 CALL set_mo_occupation(mo_array=mos, &
374 smear=scf_control%smear, tot_zeff_corr=total_zeff_corr)
375 ELSE
376 CALL set_mo_occupation(mo_array=mos, &
377 smear=scf_control%smear)
378 END IF
379
380 DO ispin = 1, nspin
381 CALL calculate_density_matrix(mos(ispin), &
382 scf_env%p_mix_new(ispin, 1)%matrix)
383 END DO
384
385 END SUBROUTINE do_general_diag
386
387! **************************************************************************************************
388!> \brief Kpoint diagonalization routine
389!> Transforms matrices to kpoint, distributes kpoint groups, performs
390!> general diagonalization (no storgae of overlap decomposition), stores
391!> MOs, calculates occupation numbers, calculates density matrices
392!> in kpoint representation, transforms density matrices to real space
393!> \param matrix_ks Kohn-sham matrices (RS indices, global)
394!> \param matrix_s Overlap matrices (RS indices, global)
395!> \param kpoints Kpoint environment
396!> \param scf_env SCF environment
397!> \param scf_control SCF control variables
398!> \param update_p ...
399!> \param diis_step ...
400!> \param diis_error ...
401!> \param qs_env ...
402!> \par History
403!> 08.2014 created [JGH]
404! **************************************************************************************************
405 SUBROUTINE do_general_diag_kp(matrix_ks, matrix_s, kpoints, scf_env, scf_control, update_p, &
406 diis_step, diis_error, qs_env)
407
408 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
409 TYPE(kpoint_type), POINTER :: kpoints
410 TYPE(qs_scf_env_type), POINTER :: scf_env
411 TYPE(scf_control_type), POINTER :: scf_control
412 LOGICAL, INTENT(IN) :: update_p
413 LOGICAL, INTENT(INOUT) :: diis_step
414 REAL(dp), INTENT(INOUT), OPTIONAL :: diis_error
415 TYPE(qs_environment_type), OPTIONAL, POINTER :: qs_env
416
417 CHARACTER(len=*), PARAMETER :: routinen = 'do_general_diag_kp'
418 COMPLEX(KIND=dp), PARAMETER :: cone = cmplx(1.0_dp, 0.0_dp, kind=dp), &
419 czero = cmplx(0.0_dp, 0.0_dp, kind=dp), ione = cmplx(0.0_dp, 1.0_dp, kind=dp)
420
421 COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:) :: coeffs
422 INTEGER :: handle, ib, igroup, ik, ikp, indx, &
423 ispin, jb, kplocal, nb, nkp, &
424 nkp_groups, nspin
425 INTEGER, DIMENSION(2) :: kp_range
426 INTEGER, DIMENSION(:, :), POINTER :: kp_dist
427 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
428 LOGICAL :: do_diis, my_kpgrp, use_real_wfn
429 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
430 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
431 TYPE(copy_info_type), ALLOCATABLE, DIMENSION(:, :) :: info
432 TYPE(cp_cfm_type) :: cksmat, cmos, csmat, cwork
433 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_ao_fm_pools
434 TYPE(cp_fm_struct_type), POINTER :: matrix_struct, mo_struct
435 TYPE(cp_fm_type) :: fmdummy, fmlocal, rksmat, rsmat
436 TYPE(cp_fm_type), DIMENSION(:), POINTER :: fmwork
437 TYPE(cp_fm_type), POINTER :: imos, mo_coeff, rmos
438 TYPE(dbcsr_type), POINTER :: cmatrix, rmatrix, tmpmat
439 TYPE(kpoint_env_type), POINTER :: kp
440 TYPE(mp_para_env_type), POINTER :: para_env, para_env_global
441 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
442 POINTER :: sab_nl
443 TYPE(qs_matrix_pools_type), POINTER :: mpools
444 TYPE(section_vals_type), POINTER :: scf_section
445
446 CALL timeset(routinen, handle)
447
448 NULLIFY (sab_nl)
449 CALL get_kpoint_info(kpoints, nkp=nkp, xkp=xkp, use_real_wfn=use_real_wfn, kp_range=kp_range, &
450 nkp_groups=nkp_groups, kp_dist=kp_dist, sab_nl=sab_nl, &
451 cell_to_index=cell_to_index)
452 cpassert(ASSOCIATED(sab_nl))
453 kplocal = kp_range(2) - kp_range(1) + 1
454
455 !Whether we use DIIS for k-points
456 do_diis = .false.
457 IF (scf_env%iter_count > 1 .AND. .NOT. scf_env%skip_diis .AND. .NOT. use_real_wfn &
458 .AND. PRESENT(diis_error) .AND. PRESENT(qs_env)) do_diis = .true.
459
460 ! allocate some work matrices
461 ALLOCATE (rmatrix, cmatrix, tmpmat)
462 CALL dbcsr_create(rmatrix, template=matrix_ks(1, 1)%matrix, &
463 matrix_type=dbcsr_type_symmetric)
464 CALL dbcsr_create(cmatrix, template=matrix_ks(1, 1)%matrix, &
465 matrix_type=dbcsr_type_antisymmetric)
466 CALL dbcsr_create(tmpmat, template=matrix_ks(1, 1)%matrix, &
467 matrix_type=dbcsr_type_no_symmetry)
468 CALL cp_dbcsr_alloc_block_from_nbl(rmatrix, sab_nl)
469 CALL cp_dbcsr_alloc_block_from_nbl(cmatrix, sab_nl)
470
471 fmwork => scf_env%scf_work1
472
473 ! fm pools to be used within a kpoint group
474 CALL get_kpoint_info(kpoints, mpools=mpools)
475 CALL mpools_get(mpools, ao_ao_fm_pools=ao_ao_fm_pools)
476
477 CALL fm_pool_create_fm(ao_ao_fm_pools(1)%pool, fmlocal)
478 CALL cp_fm_get_info(fmlocal, matrix_struct=matrix_struct)
479
480 IF (use_real_wfn) THEN
481 CALL cp_fm_create(rksmat, matrix_struct)
482 CALL cp_fm_create(rsmat, matrix_struct)
483 ELSE
484 CALL cp_cfm_create(cksmat, matrix_struct)
485 CALL cp_cfm_create(csmat, matrix_struct)
486 CALL cp_cfm_create(cwork, matrix_struct)
487 kp => kpoints%kp_env(1)%kpoint_env
488 CALL get_mo_set(kp%mos(1, 1), mo_coeff=mo_coeff)
489 CALL cp_fm_get_info(mo_coeff, matrix_struct=mo_struct)
490 CALL cp_cfm_create(cmos, mo_struct)
491 END IF
492
493 para_env => kpoints%blacs_env_all%para_env
494 nspin = SIZE(matrix_ks, 1)
495 ALLOCATE (info(kplocal*nspin*nkp_groups, 4))
496
497 ! Setup and start all the communication
498 indx = 0
499 DO ikp = 1, kplocal
500 DO ispin = 1, nspin
501 DO igroup = 1, nkp_groups
502 ! number of current kpoint
503 ik = kp_dist(1, igroup) + ikp - 1
504 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
505 indx = indx + 1
506 IF (use_real_wfn) THEN
507 ! FT of matrices KS and S, then transfer to FM type
508 CALL dbcsr_set(rmatrix, 0.0_dp)
509 CALL rskp_transform(rmatrix=rmatrix, rsmat=matrix_ks, ispin=ispin, &
510 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
511 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
512 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1))
513 ! s matrix is not spin dependent
514 CALL dbcsr_set(rmatrix, 0.0_dp)
515 CALL rskp_transform(rmatrix=rmatrix, rsmat=matrix_s, ispin=1, &
516 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
517 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
518 CALL copy_dbcsr_to_fm(tmpmat, fmwork(3))
519 ELSE
520 ! FT of matrices KS and S, then transfer to FM type
521 CALL dbcsr_set(rmatrix, 0.0_dp)
522 CALL dbcsr_set(cmatrix, 0.0_dp)
523 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=matrix_ks, ispin=ispin, &
524 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
525 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
526 CALL copy_dbcsr_to_fm(tmpmat, fmwork(1))
527 CALL dbcsr_desymmetrize(cmatrix, tmpmat)
528 CALL copy_dbcsr_to_fm(tmpmat, fmwork(2))
529 ! s matrix is not spin dependent, double the work
530 CALL dbcsr_set(rmatrix, 0.0_dp)
531 CALL dbcsr_set(cmatrix, 0.0_dp)
532 CALL rskp_transform(rmatrix=rmatrix, cmatrix=cmatrix, rsmat=matrix_s, ispin=1, &
533 xkp=xkp(1:3, ik), cell_to_index=cell_to_index, sab_nl=sab_nl)
534 CALL dbcsr_desymmetrize(rmatrix, tmpmat)
535 CALL copy_dbcsr_to_fm(tmpmat, fmwork(3))
536 CALL dbcsr_desymmetrize(cmatrix, tmpmat)
537 CALL copy_dbcsr_to_fm(tmpmat, fmwork(4))
538 END IF
539 ! transfer to kpoint group
540 ! redistribution of matrices, new blacs environment
541 ! fmwork -> fmlocal -> rksmat/cksmat
542 ! fmwork -> fmlocal -> rsmat/csmat
543 IF (use_real_wfn) THEN
544 IF (my_kpgrp) THEN
545 CALL cp_fm_start_copy_general(fmwork(1), rksmat, para_env, info(indx, 1))
546 CALL cp_fm_start_copy_general(fmwork(3), rsmat, para_env, info(indx, 2))
547 ELSE
548 CALL cp_fm_start_copy_general(fmwork(1), fmdummy, para_env, info(indx, 1))
549 CALL cp_fm_start_copy_general(fmwork(3), fmdummy, para_env, info(indx, 2))
550 END IF
551 ELSE
552 IF (my_kpgrp) THEN
553 CALL cp_fm_start_copy_general(fmwork(1), fmlocal, para_env, info(indx, 1))
554 CALL cp_fm_start_copy_general(fmwork(2), fmlocal, para_env, info(indx, 2))
555 CALL cp_fm_start_copy_general(fmwork(3), fmlocal, para_env, info(indx, 3))
556 CALL cp_fm_start_copy_general(fmwork(4), fmlocal, para_env, info(indx, 4))
557 ELSE
558 CALL cp_fm_start_copy_general(fmwork(1), fmdummy, para_env, info(indx, 1))
559 CALL cp_fm_start_copy_general(fmwork(2), fmdummy, para_env, info(indx, 2))
560 CALL cp_fm_start_copy_general(fmwork(3), fmdummy, para_env, info(indx, 3))
561 CALL cp_fm_start_copy_general(fmwork(4), fmdummy, para_env, info(indx, 4))
562 END IF
563 END IF
564 END DO
565 END DO
566 END DO
567
568 ! Finish communication then diagonalise in each group
569 IF (do_diis) THEN
570 CALL get_qs_env(qs_env, para_env=para_env_global)
571 scf_section => section_vals_get_subs_vals(qs_env%input, "DFT%SCF")
572 CALL qs_diis_b_info_kp(kpoints%scf_diis_buffer, ib, nb)
573 indx = 0
574 DO ikp = 1, kplocal
575 DO ispin = 1, nspin
576 DO igroup = 1, nkp_groups
577 ! number of current kpoint
578 ik = kp_dist(1, igroup) + ikp - 1
579 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
580 indx = indx + 1
581 IF (my_kpgrp) THEN
582 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 1))
583 CALL cp_cfm_scale_and_add_fm(czero, cksmat, cone, fmlocal)
584 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 2))
585 CALL cp_cfm_scale_and_add_fm(cone, cksmat, ione, fmlocal)
586 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 3))
587 CALL cp_cfm_scale_and_add_fm(czero, csmat, cone, fmlocal)
588 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 4))
589 CALL cp_cfm_scale_and_add_fm(cone, csmat, ione, fmlocal)
590 END IF
591 END DO !igroup
592
593 kp => kpoints%kp_env(ikp)%kpoint_env
594 CALL qs_diis_b_calc_err_kp(kpoints%scf_diis_buffer, ib, kp%mos, cksmat, csmat, &
595 ispin, ikp, kplocal, scf_section)
596
597 END DO !ispin
598 END DO !ikp
599
600 ALLOCATE (coeffs(nb))
601 CALL qs_diis_b_step_kp(kpoints%scf_diis_buffer, coeffs, ib, nb, scf_env%iter_delta, diis_error, &
602 diis_step, scf_control%eps_diis, nspin, nkp, kplocal, scf_control%nmixing, &
603 scf_section, para_env_global)
604
605 !build the ks matrices and idagonalize
606 DO ikp = 1, kplocal
607 DO ispin = 1, nspin
608 kp => kpoints%kp_env(ikp)%kpoint_env
609 CALL cp_cfm_to_cfm(kpoints%scf_diis_buffer%smat(ikp), csmat)
610
611 CALL cp_cfm_scale(czero, cksmat)
612 DO jb = 1, nb
613 CALL cp_cfm_scale_and_add(cone, cksmat, coeffs(jb), kpoints%scf_diis_buffer%param(jb, ispin, ikp))
614 END DO
615
616 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=rmos, eigenvalues=eigenvalues)
617 CALL get_mo_set(kp%mos(2, ispin), mo_coeff=imos)
618 IF (scf_env%cholesky_method == cholesky_off) THEN
619 CALL cp_cfm_geeig_canon(cksmat, csmat, cmos, eigenvalues, cwork, &
620 scf_control%eps_eigval)
621 ELSE
622 CALL cp_cfm_geeig(cksmat, csmat, cmos, eigenvalues, cwork)
623 END IF
624 ! copy eigenvalues to imag set (keep them in sync)
625 kp%mos(2, ispin)%eigenvalues = eigenvalues
626 ! split real and imaginary part of mos
627 CALL cp_cfm_to_fm(cmos, rmos, imos)
628 END DO
629 END DO
630
631 ELSE !no DIIS
632 diis_step = .false.
633 indx = 0
634 DO ikp = 1, kplocal
635 DO ispin = 1, nspin
636 DO igroup = 1, nkp_groups
637 ! number of current kpoint
638 ik = kp_dist(1, igroup) + ikp - 1
639 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
640 indx = indx + 1
641 IF (my_kpgrp) THEN
642 IF (use_real_wfn) THEN
643 CALL cp_fm_finish_copy_general(rksmat, info(indx, 1))
644 CALL cp_fm_finish_copy_general(rsmat, info(indx, 2))
645 ELSE
646 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 1))
647 CALL cp_cfm_scale_and_add_fm(czero, cksmat, cone, fmlocal)
648 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 2))
649 CALL cp_cfm_scale_and_add_fm(cone, cksmat, ione, fmlocal)
650 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 3))
651 CALL cp_cfm_scale_and_add_fm(czero, csmat, cone, fmlocal)
652 CALL cp_fm_finish_copy_general(fmlocal, info(indx, 4))
653 CALL cp_cfm_scale_and_add_fm(cone, csmat, ione, fmlocal)
654 END IF
655 END IF
656 END DO
657
658 ! Each kpoint group has now information on a kpoint to be diagonalized
659 ! General eigensolver Hermite or Symmetric
660 kp => kpoints%kp_env(ikp)%kpoint_env
661 IF (use_real_wfn) THEN
662 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=mo_coeff, eigenvalues=eigenvalues)
663 IF (scf_env%cholesky_method == cholesky_off) THEN
664 CALL cp_fm_geeig_canon(rksmat, rsmat, mo_coeff, eigenvalues, fmlocal, &
665 scf_control%eps_eigval)
666 ELSE
667 CALL cp_fm_geeig(rksmat, rsmat, mo_coeff, eigenvalues, fmlocal)
668 END IF
669 ELSE
670 CALL get_mo_set(kp%mos(1, ispin), mo_coeff=rmos, eigenvalues=eigenvalues)
671 CALL get_mo_set(kp%mos(2, ispin), mo_coeff=imos)
672 IF (scf_env%cholesky_method == cholesky_off) THEN
673 CALL cp_cfm_geeig_canon(cksmat, csmat, cmos, eigenvalues, cwork, &
674 scf_control%eps_eigval)
675 ELSE
676 CALL cp_cfm_geeig(cksmat, csmat, cmos, eigenvalues, cwork)
677 END IF
678 ! copy eigenvalues to imag set (keep them in sync)
679 kp%mos(2, ispin)%eigenvalues = eigenvalues
680 ! split real and imaginary part of mos
681 CALL cp_cfm_to_fm(cmos, rmos, imos)
682 END IF
683 END DO
684 END DO
685 END IF
686
687 ! Clean up communication
688 indx = 0
689 DO ikp = 1, kplocal
690 DO ispin = 1, nspin
691 DO igroup = 1, nkp_groups
692 ! number of current kpoint
693 ik = kp_dist(1, igroup) + ikp - 1
694 my_kpgrp = (ik >= kpoints%kp_range(1) .AND. ik <= kpoints%kp_range(2))
695 indx = indx + 1
696 IF (use_real_wfn) THEN
697 CALL cp_fm_cleanup_copy_general(info(indx, 1))
698 CALL cp_fm_cleanup_copy_general(info(indx, 2))
699 ELSE
700 CALL cp_fm_cleanup_copy_general(info(indx, 1))
701 CALL cp_fm_cleanup_copy_general(info(indx, 2))
702 CALL cp_fm_cleanup_copy_general(info(indx, 3))
703 CALL cp_fm_cleanup_copy_general(info(indx, 4))
704 END IF
705 END DO
706 END DO
707 END DO
708
709 ! All done
710 DEALLOCATE (info)
711
712 IF (update_p) THEN
713 ! MO occupations
714 CALL kpoint_set_mo_occupation(kpoints, scf_control%smear)
715
716 ! density matrices
717 CALL kpoint_density_matrices(kpoints)
718 ! density matrices in real space
719 CALL kpoint_density_transform(kpoints, scf_env%p_mix_new, .false., &
720 matrix_s(1, 1)%matrix, sab_nl, fmwork)
721 END IF
722
723 CALL dbcsr_deallocate_matrix(rmatrix)
724 CALL dbcsr_deallocate_matrix(cmatrix)
725 CALL dbcsr_deallocate_matrix(tmpmat)
726
727 IF (use_real_wfn) THEN
728 CALL cp_fm_release(rksmat)
729 CALL cp_fm_release(rsmat)
730 ELSE
731 CALL cp_cfm_release(cksmat)
732 CALL cp_cfm_release(csmat)
733 CALL cp_cfm_release(cwork)
734 CALL cp_cfm_release(cmos)
735 END IF
736 CALL fm_pool_give_back_fm(ao_ao_fm_pools(1)%pool, fmlocal)
737
738 CALL timestop(handle)
739
740 END SUBROUTINE do_general_diag_kp
741
742! **************************************************************************************************
743!> \brief inner loop within MOS subspace, to refine occupation and density,
744!> before next diagonalization of the Hamiltonian
745!> \param qs_env ...
746!> \param scf_env ...
747!> \param subspace_env ...
748!> \param mos ...
749!> \param rho ...
750!> \param ks_env ...
751!> \param scf_section ...
752!> \param scf_control ...
753!> \par History
754!> 09.2009 created [MI]
755!> \note it is assumed that when diagonalization is used, also some mixing procedure is active
756! **************************************************************************************************
757 SUBROUTINE do_scf_diag_subspace(qs_env, scf_env, subspace_env, mos, rho, &
758 ks_env, scf_section, scf_control)
759
760 TYPE(qs_environment_type), POINTER :: qs_env
761 TYPE(qs_scf_env_type), POINTER :: scf_env
762 TYPE(subspace_env_type), POINTER :: subspace_env
763 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
764 TYPE(qs_rho_type), POINTER :: rho
765 TYPE(qs_ks_env_type), POINTER :: ks_env
766 TYPE(section_vals_type), POINTER :: scf_section
767 TYPE(scf_control_type), POINTER :: scf_control
768
769 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_scf_diag_subspace'
770 REAL(kind=dp), PARAMETER :: rone = 1.0_dp, rzero = 0.0_dp
771
772 INTEGER :: handle, i, iloop, ispin, nao, nmo, &
773 nspin, output_unit
774 LOGICAL :: converged
775 REAL(dp) :: ene_diff, ene_old, iter_delta, max_val, &
776 sum_band, sum_val, t1, t2
777 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues, mo_occupations
778 TYPE(cp_1d_r_p_type), ALLOCATABLE, DIMENSION(:) :: eval_first, occ_first
779 TYPE(cp_fm_type) :: work
780 TYPE(cp_fm_type), POINTER :: c0, chc, evec, mo_coeff
781 TYPE(cp_logger_type), POINTER :: logger
782 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, rho_ao
783 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
784 TYPE(dft_control_type), POINTER :: dft_control
785 TYPE(mp_para_env_type), POINTER :: para_env
786 TYPE(qs_energy_type), POINTER :: energy
787 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom
788
789 CALL timeset(routinen, handle)
790 NULLIFY (c0, chc, energy, evec, matrix_ks, mo_coeff, mo_eigenvalues, &
791 mo_occupations, dft_control, rho_ao, rho_ao_kp)
792
793 logger => cp_get_default_logger()
794 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DIAG_SUB_SCF", &
795 extension=".scfLog")
796
797 !Extra loop keeping mos unchanged and refining the subspace occupation
798 nspin = SIZE(mos)
799 CALL qs_rho_get(rho, rho_ao=rho_ao, rho_ao_kp=rho_ao_kp)
800
801 ALLOCATE (eval_first(nspin))
802 ALLOCATE (occ_first(nspin))
803 DO ispin = 1, nspin
804 CALL get_mo_set(mo_set=mos(ispin), &
805 nmo=nmo, &
806 eigenvalues=mo_eigenvalues, &
807 occupation_numbers=mo_occupations)
808 ALLOCATE (eval_first(ispin)%array(nmo))
809 ALLOCATE (occ_first(ispin)%array(nmo))
810 eval_first(ispin)%array(1:nmo) = mo_eigenvalues(1:nmo)
811 occ_first(ispin)%array(1:nmo) = mo_occupations(1:nmo)
812 END DO
813
814 DO ispin = 1, nspin
815 ! does not yet handle k-points
816 CALL dbcsr_copy(subspace_env%p_matrix_store(ispin)%matrix, rho_ao(ispin)%matrix)
817 CALL dbcsr_copy(rho_ao(ispin)%matrix, scf_env%p_mix_new(ispin, 1)%matrix)
818 END DO
819
820 subspace_env%p_matrix_mix => scf_env%p_mix_new
821
822 NULLIFY (matrix_ks, energy, para_env, matrix_s)
823 CALL get_qs_env(qs_env, &
824 matrix_ks=matrix_ks, &
825 energy=energy, &
826 matrix_s=matrix_s, &
827 para_env=para_env, &
828 dft_control=dft_control)
829
830 ! mixing storage allocation
831 IF (subspace_env%mixing_method >= gspace_mixing_nr) THEN
832 CALL mixing_allocate(qs_env, subspace_env%mixing_method, scf_env%p_mix_new, &
833 scf_env%p_delta, nspin, subspace_env%mixing_store)
834 IF (dft_control%qs_control%gapw) THEN
835 CALL get_qs_env(qs_env=qs_env, rho_atom_set=rho_atom)
836 CALL mixing_init(subspace_env%mixing_method, rho, subspace_env%mixing_store, &
837 para_env, rho_atom=rho_atom)
838 ELSEIF (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb) THEN
839 CALL charge_mixing_init(subspace_env%mixing_store)
840 ELSEIF (dft_control%qs_control%semi_empirical) THEN
841 cpabort('SE Code not possible')
842 ELSE
843 CALL mixing_init(subspace_env%mixing_method, rho, subspace_env%mixing_store, para_env)
844 END IF
845 END IF
846
847 ene_old = 0.0_dp
848 ene_diff = 0.0_dp
849 IF (output_unit > 0) THEN
850 WRITE (output_unit, "(/T19,A)") '<<<<<<<<< SUBSPACE ROTATION <<<<<<<<<<'
851 WRITE (output_unit, "(T4,A,T13,A,T21,A,T38,A,T51,A,T65,A/,T4,A)") &
852 "In-step", "Time", "Convergence", "Band ene.", "Total ene.", "Energy diff.", repeat("-", 74)
853 END IF
854
855 ! recalculate density matrix here
856
857 ! update of density
858 CALL qs_rho_update_rho(rho, qs_env=qs_env)
859
860 DO iloop = 1, subspace_env%max_iter
861 t1 = m_walltime()
862 converged = .false.
863 ene_old = energy%total
864
865 CALL qs_ks_did_change(ks_env, rho_changed=.true.)
866 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false., &
867 just_energy=.false., print_active=.false.)
868
869 max_val = 0.0_dp
870 sum_val = 0.0_dp
871 sum_band = 0.0_dp
872 DO ispin = 1, SIZE(matrix_ks)
873 CALL get_mo_set(mo_set=mos(ispin), &
874 nao=nao, &
875 nmo=nmo, &
876 eigenvalues=mo_eigenvalues, &
877 occupation_numbers=mo_occupations, &
878 mo_coeff=mo_coeff)
879
880 !compute C'HC
881 chc => subspace_env%chc_mat(ispin)
882 evec => subspace_env%c_vec(ispin)
883 c0 => subspace_env%c0(ispin)
884 CALL cp_fm_to_fm(mo_coeff, c0)
885 CALL cp_fm_create(work, c0%matrix_struct)
886 CALL cp_dbcsr_sm_fm_multiply(matrix_ks(ispin)%matrix, c0, work, nmo)
887 CALL parallel_gemm('T', 'N', nmo, nmo, nao, rone, c0, work, rzero, chc)
888 CALL cp_fm_release(work)
889 !diagonalize C'HC
890 CALL choose_eigv_solver(chc, evec, mo_eigenvalues)
891
892 !rotate the mos by the eigenvectors of C'HC
893 CALL parallel_gemm('N', 'N', nao, nmo, nmo, rone, c0, evec, rzero, mo_coeff)
894
895 CALL set_mo_occupation(mo_set=mos(ispin), &
896 smear=scf_control%smear)
897
898 ! does not yet handle k-points
899 CALL calculate_density_matrix(mos(ispin), &
900 subspace_env%p_matrix_mix(ispin, 1)%matrix)
901
902 DO i = 1, nmo
903 sum_band = sum_band + mo_eigenvalues(i)*mo_occupations(i)
904 END DO
905
906 !check for self consistency
907 END DO
908
909 IF (subspace_env%mixing_method == direct_mixing_nr) THEN
910 CALL scf_env_density_mixing(subspace_env%p_matrix_mix, &
911 scf_env%mixing_store, rho_ao_kp, para_env, iter_delta, iloop)
912 ELSE
913 CALL self_consistency_check(rho_ao_kp, scf_env%p_delta, para_env, &
914 subspace_env%p_matrix_mix, delta=iter_delta)
915 END IF
916
917 DO ispin = 1, nspin
918 ! does not yet handle k-points
919 CALL dbcsr_copy(rho_ao(ispin)%matrix, subspace_env%p_matrix_mix(ispin, 1)%matrix)
920 END DO
921 ! update of density
922 CALL qs_rho_update_rho(rho, qs_env=qs_env)
923 ! Mixing in reciprocal space
924 IF (subspace_env%mixing_method >= gspace_mixing_nr) THEN
925 CALL gspace_mixing(qs_env, scf_env%mixing_method, subspace_env%mixing_store, &
926 rho, para_env, scf_env%iter_count)
927 END IF
928
929 ene_diff = energy%total - ene_old
930 converged = (abs(ene_diff) < subspace_env%eps_ene .AND. &
931 iter_delta < subspace_env%eps_adapt*scf_env%iter_delta)
932 t2 = m_walltime()
933 IF (output_unit > 0) THEN
934 WRITE (output_unit, "(T4,I5,T11,F8.3,T18,E14.4,T34,F12.5,T46,F16.8,T62,E14.4)") &
935 iloop, t2 - t1, iter_delta, sum_band, energy%total, ene_diff
936 CALL m_flush(output_unit)
937 END IF
938 IF (converged) THEN
939 IF (output_unit > 0) WRITE (output_unit, "(T10,A,I6,A,/)") &
940 " Reached convergence in ", iloop, " iterations "
941 EXIT
942 END IF
943
944 END DO ! iloop
945
946 NULLIFY (subspace_env%p_matrix_mix)
947 DO ispin = 1, nspin
948 ! does not yet handle k-points
949 CALL dbcsr_copy(scf_env%p_mix_new(ispin, 1)%matrix, rho_ao(ispin)%matrix)
950 CALL dbcsr_copy(rho_ao(ispin)%matrix, subspace_env%p_matrix_store(ispin)%matrix)
951
952 DEALLOCATE (eval_first(ispin)%array, occ_first(ispin)%array)
953 END DO
954 DEALLOCATE (eval_first, occ_first)
955
956 CALL timestop(handle)
957
958 END SUBROUTINE do_scf_diag_subspace
959
960! **************************************************************************************************
961!> \brief ...
962!> \param subspace_env ...
963!> \param qs_env ...
964!> \param mos ...
965! **************************************************************************************************
966 SUBROUTINE diag_subspace_allocate(subspace_env, qs_env, mos)
967
968 TYPE(subspace_env_type), POINTER :: subspace_env
969 TYPE(qs_environment_type), POINTER :: qs_env
970 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
971
972 CHARACTER(LEN=*), PARAMETER :: routinen = 'diag_subspace_allocate'
973
974 INTEGER :: handle, i, ispin, nmo, nspin
975 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
976 TYPE(cp_fm_type), POINTER :: mo_coeff
977 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
978 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
979 POINTER :: sab_orb
980
981 CALL timeset(routinen, handle)
982
983 NULLIFY (sab_orb, matrix_s)
984 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb, &
985 matrix_s=matrix_s)
986
987 nspin = SIZE(mos)
988! *** allocate p_atrix_store ***
989 IF (.NOT. ASSOCIATED(subspace_env%p_matrix_store)) THEN
990 CALL dbcsr_allocate_matrix_set(subspace_env%p_matrix_store, nspin)
991
992 DO i = 1, nspin
993 ALLOCATE (subspace_env%p_matrix_store(i)%matrix)
994 CALL dbcsr_create(matrix=subspace_env%p_matrix_store(i)%matrix, template=matrix_s(1)%matrix, &
995 name="DENSITY_STORE", matrix_type=dbcsr_type_symmetric)
996 CALL cp_dbcsr_alloc_block_from_nbl(subspace_env%p_matrix_store(i)%matrix, &
997 sab_orb)
998 CALL dbcsr_set(subspace_env%p_matrix_store(i)%matrix, 0.0_dp)
999 END DO
1000
1001 END IF
1002
1003 ALLOCATE (subspace_env%chc_mat(nspin))
1004 ALLOCATE (subspace_env%c_vec(nspin))
1005 ALLOCATE (subspace_env%c0(nspin))
1006
1007 DO ispin = 1, nspin
1008 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
1009 CALL cp_fm_create(subspace_env%c0(ispin), mo_coeff%matrix_struct)
1010 NULLIFY (fm_struct_tmp)
1011 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nmo, ncol_global=nmo, &
1012 para_env=mo_coeff%matrix_struct%para_env, &
1013 context=mo_coeff%matrix_struct%context)
1014 CALL cp_fm_create(subspace_env%chc_mat(ispin), fm_struct_tmp, "chc")
1015 CALL cp_fm_create(subspace_env%c_vec(ispin), fm_struct_tmp, "vec")
1016 CALL cp_fm_struct_release(fm_struct_tmp)
1017 END DO
1018
1019 CALL timestop(handle)
1020
1021 END SUBROUTINE diag_subspace_allocate
1022
1023! **************************************************************************************************
1024!> \brief the inner loop of scf, specific to diagonalization without S matrix
1025!> basically, in goes the ks matrix out goes a new p matrix
1026!> \param scf_env ...
1027!> \param mos ...
1028!> \param matrix_ks ...
1029!> \param scf_control ...
1030!> \param scf_section ...
1031!> \param diis_step ...
1032!> \par History
1033!> 03.2006 created [Joost VandeVondele]
1034! **************************************************************************************************
1035 SUBROUTINE do_special_diag(scf_env, mos, matrix_ks, scf_control, &
1036 scf_section, diis_step)
1037
1038 TYPE(qs_scf_env_type), POINTER :: scf_env
1039 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1040 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1041 TYPE(scf_control_type), POINTER :: scf_control
1042 TYPE(section_vals_type), POINTER :: scf_section
1043 LOGICAL, INTENT(INOUT) :: diis_step
1044
1045 INTEGER :: ispin, nspin
1046 LOGICAL :: do_level_shift, use_jacobi
1047 REAL(kind=dp) :: diis_error
1048
1049 nspin = SIZE(matrix_ks)
1050
1051 DO ispin = 1, nspin
1052 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, scf_env%scf_work1(ispin))
1053 END DO
1054 IF (scf_env%iter_count > 1 .AND. .NOT. scf_env%skip_diis) THEN
1055 CALL qs_diis_b_step(scf_env%scf_diis_buffer, mos, scf_env%scf_work1, &
1056 scf_env%scf_work2, scf_env%iter_delta, diis_error, diis_step, &
1057 scf_control%eps_diis, scf_control%nmixing, &
1058 scf_section=scf_section)
1059 ELSE
1060 diis_step = .false.
1061 END IF
1062
1063 IF ((scf_env%iter_count > 1) .AND. (scf_env%iter_delta < scf_control%diagonalization%eps_jacobi)) THEN
1064 use_jacobi = .true.
1065 ELSE
1066 use_jacobi = .false.
1067 END IF
1068
1069 do_level_shift = ((scf_control%level_shift /= 0.0_dp) .AND. &
1070 ((scf_control%density_guess == core_guess) .OR. (scf_env%iter_count > 1)))
1071 IF (diis_step) THEN
1072 scf_env%iter_param = diis_error
1073 IF (use_jacobi) THEN
1074 scf_env%iter_method = "DIIS/Jacobi"
1075 ELSE
1076 scf_env%iter_method = "DIIS/Diag."
1077 END IF
1078 ELSE
1079 IF (scf_env%mixing_method == 1) THEN
1080 scf_env%iter_param = scf_env%p_mix_alpha
1081 IF (use_jacobi) THEN
1082 scf_env%iter_method = "P_Mix/Jacobi"
1083 ELSE
1084 scf_env%iter_method = "P_Mix/Diag."
1085 END IF
1086 ELSEIF (scf_env%mixing_method > 1) THEN
1087 scf_env%iter_param = scf_env%mixing_store%alpha
1088 IF (use_jacobi) THEN
1089 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Jacobi"
1090 ELSE
1091 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Diag."
1092 END IF
1093 END IF
1094 END IF
1095 scf_env%iter_delta = 0.0_dp
1096
1097 DO ispin = 1, nspin
1098 CALL eigensolver_simple(matrix_ks=scf_env%scf_work1(ispin), &
1099 mo_set=mos(ispin), &
1100 work=scf_env%scf_work2, &
1101 do_level_shift=do_level_shift, &
1102 level_shift=scf_control%level_shift, &
1103 use_jacobi=use_jacobi, &
1104 jacobi_threshold=scf_control%diagonalization%jacobi_threshold)
1105 END DO
1106
1107 CALL set_mo_occupation(mo_array=mos, &
1108 smear=scf_control%smear)
1109
1110 DO ispin = 1, nspin
1111 ! does not yet handle k-points
1112 CALL calculate_density_matrix(mos(ispin), &
1113 scf_env%p_mix_new(ispin, 1)%matrix)
1114 END DO
1115
1116 END SUBROUTINE do_special_diag
1117
1118! **************************************************************************************************
1119!> \brief the inner loop of scf, specific to iterative diagonalization using OT
1120!> with S matrix; basically, in goes the ks matrix out goes a new p matrix
1121!> \param scf_env ...
1122!> \param mos ...
1123!> \param matrix_ks ...
1124!> \param matrix_s ...
1125!> \param scf_control ...
1126!> \param scf_section ...
1127!> \param diis_step ...
1128!> \par History
1129!> 10.2008 created [JGH]
1130! **************************************************************************************************
1131 SUBROUTINE do_ot_diag(scf_env, mos, matrix_ks, matrix_s, &
1132 scf_control, scf_section, diis_step)
1133
1134 TYPE(qs_scf_env_type), POINTER :: scf_env
1135 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1136 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
1137 TYPE(scf_control_type), POINTER :: scf_control
1138 TYPE(section_vals_type), POINTER :: scf_section
1139 LOGICAL, INTENT(INOUT) :: diis_step
1140
1141 INTEGER :: homo, ispin, nmo, nspin
1142 REAL(kind=dp) :: diis_error, eps_iter
1143 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
1144 TYPE(cp_fm_type), POINTER :: mo_coeff
1145
1146 NULLIFY (eigenvalues)
1147
1148 nspin = SIZE(matrix_ks)
1149
1150 DO ispin = 1, nspin
1151 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, &
1152 scf_env%scf_work1(ispin))
1153 END DO
1154
1155 IF ((scf_env%iter_count > 1) .AND. (.NOT. scf_env%skip_diis)) THEN
1156 CALL qs_diis_b_step(scf_env%scf_diis_buffer, mos, scf_env%scf_work1, &
1157 scf_env%scf_work2, scf_env%iter_delta, diis_error, diis_step, &
1158 scf_control%eps_diis, scf_control%nmixing, &
1159 s_matrix=matrix_s, &
1160 scf_section=scf_section)
1161 ELSE
1162 diis_step = .false.
1163 END IF
1164
1165 eps_iter = scf_control%diagonalization%eps_iter
1166 IF (diis_step) THEN
1167 scf_env%iter_param = diis_error
1168 scf_env%iter_method = "DIIS/OTdiag"
1169 DO ispin = 1, nspin
1170 CALL copy_fm_to_dbcsr(scf_env%scf_work1(ispin), &
1171 matrix_ks(ispin)%matrix, keep_sparsity=.true.)
1172 END DO
1173 eps_iter = max(eps_iter, scf_control%diagonalization%eps_adapt*diis_error)
1174 ELSE
1175 IF (scf_env%mixing_method == 1) THEN
1176 scf_env%iter_param = scf_env%p_mix_alpha
1177 scf_env%iter_method = "P_Mix/OTdiag."
1178 ELSEIF (scf_env%mixing_method > 1) THEN
1179 scf_env%iter_param = scf_env%mixing_store%alpha
1180 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/OTdiag."
1181 END IF
1182 END IF
1183
1184 scf_env%iter_delta = 0.0_dp
1185
1186 DO ispin = 1, nspin
1187 CALL get_mo_set(mos(ispin), &
1188 mo_coeff=mo_coeff, &
1189 eigenvalues=eigenvalues, &
1190 nmo=nmo, &
1191 homo=homo)
1192 CALL ot_eigensolver(matrix_h=matrix_ks(ispin)%matrix, &
1193 matrix_s=matrix_s(1)%matrix, &
1194 matrix_c_fm=mo_coeff, &
1195 preconditioner=scf_env%ot_preconditioner(1)%preconditioner, &
1196 eps_gradient=eps_iter, &
1197 iter_max=scf_control%diagonalization%max_iter, &
1198 silent=.true., &
1199 ot_settings=scf_control%diagonalization%ot_settings)
1200 CALL calculate_subspace_eigenvalues(mo_coeff, matrix_ks(ispin)%matrix, &
1201 evals_arg=eigenvalues, &
1202 do_rotation=.true.)
1203 CALL copy_fm_to_dbcsr(mos(ispin)%mo_coeff, &
1204 mos(ispin)%mo_coeff_b)
1205 !fm->dbcsr
1206 END DO
1207
1208 CALL set_mo_occupation(mo_array=mos, &
1209 smear=scf_control%smear)
1210
1211 DO ispin = 1, nspin
1212 ! does not yet handle k-points
1213 CALL calculate_density_matrix(mos(ispin), &
1214 scf_env%p_mix_new(ispin, 1)%matrix)
1215 END DO
1216
1217 END SUBROUTINE do_ot_diag
1218
1219! **************************************************************************************************
1220!> \brief Solve a set restricted open Kohn-Sham (ROKS) equations based on the
1221!> alpha and beta Kohn-Sham matrices from unrestricted Kohn-Sham.
1222!> \param scf_env ...
1223!> \param mos ...
1224!> \param matrix_ks ...
1225!> \param matrix_s ...
1226!> \param scf_control ...
1227!> \param scf_section ...
1228!> \param diis_step ...
1229!> \param orthogonal_basis ...
1230!> \par History
1231!> 04.2006 created [MK]
1232!> Revised (01.05.06,MK)
1233!> \note
1234!> this is only a high-spin ROKS.
1235! **************************************************************************************************
1236 SUBROUTINE do_roks_diag(scf_env, mos, matrix_ks, matrix_s, &
1237 scf_control, scf_section, diis_step, &
1238 orthogonal_basis)
1239
1240 ! Literature: - C. C. J. Roothaan, Rev. Mod. Phys. 32, 179 (1960)
1241 ! - M. F. Guest and V. R. Saunders, Mol. Phys. 28(3), 819 (1974)
1242 ! - M. Filatov and S. Shaik, Chem. Phys. Lett. 288, 689 (1998)
1243
1244 TYPE(qs_scf_env_type), POINTER :: scf_env
1245 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
1246 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
1247 TYPE(scf_control_type), POINTER :: scf_control
1248 TYPE(section_vals_type), POINTER :: scf_section
1249 LOGICAL, INTENT(INOUT) :: diis_step
1250 LOGICAL, INTENT(IN) :: orthogonal_basis
1251
1252 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_roks_diag'
1253
1254 INTEGER :: handle, homoa, homob, imo, nalpha, nao, &
1255 nbeta, nmo
1256 REAL(kind=dp) :: diis_error, level_shift_loc
1257 REAL(kind=dp), DIMENSION(:), POINTER :: eiga, eigb, occa, occb
1258 TYPE(cp_fm_type), POINTER :: ksa, ksb, mo2ao, moa, mob, ortho, work
1259
1260! -------------------------------------------------------------------------
1261
1262 CALL timeset(routinen, handle)
1263
1264 IF (scf_env%cholesky_method == cholesky_inverse) THEN
1265 ortho => scf_env%ortho_m1
1266 ELSE
1267 ortho => scf_env%ortho
1268 END IF
1269 work => scf_env%scf_work2
1270
1271 ksa => scf_env%scf_work1(1)
1272 ksb => scf_env%scf_work1(2)
1273
1274 CALL copy_dbcsr_to_fm(matrix_ks(1)%matrix, ksa)
1275 CALL copy_dbcsr_to_fm(matrix_ks(2)%matrix, ksb)
1276
1277 ! Get MO information
1278
1279 CALL get_mo_set(mo_set=mos(1), &
1280 nao=nao, &
1281 nmo=nmo, &
1282 nelectron=nalpha, &
1283 homo=homoa, &
1284 eigenvalues=eiga, &
1285 occupation_numbers=occa, &
1286 mo_coeff=moa)
1287
1288 CALL get_mo_set(mo_set=mos(2), &
1289 nelectron=nbeta, &
1290 homo=homob, &
1291 eigenvalues=eigb, &
1292 occupation_numbers=occb, &
1293 mo_coeff=mob)
1294
1295 ! Define the amount of level-shifting
1296
1297 IF ((scf_control%level_shift /= 0.0_dp) .AND. &
1298 ((scf_control%density_guess == core_guess) .OR. &
1299 (scf_control%density_guess == restart_guess) .OR. &
1300 (scf_env%iter_count > 1))) THEN
1301 level_shift_loc = scf_control%level_shift
1302 ELSE
1303 level_shift_loc = 0.0_dp
1304 END IF
1305
1306 IF ((scf_env%iter_count > 1) .OR. &
1307 (scf_control%density_guess == core_guess) .OR. &
1308 (scf_control%density_guess == restart_guess)) THEN
1309
1310 ! Transform the spin unrestricted alpha and beta Kohn-Sham matrices
1311 ! from AO basis to MO basis: K(MO) = C(T)*K(AO)*C
1312
1313 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksa, moa, 0.0_dp, work)
1314 CALL parallel_gemm("T", "N", nao, nao, nao, 1.0_dp, moa, work, 0.0_dp, ksa)
1315
1316 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksb, moa, 0.0_dp, work)
1317 CALL parallel_gemm("T", "N", nao, nao, nao, 1.0_dp, moa, work, 0.0_dp, ksb)
1318
1319 ! Combine the spin unrestricted alpha and beta Kohn-Sham matrices
1320 ! in the MO basis
1321
1322 IF (scf_control%roks_scheme == general_roks) THEN
1323 CALL combine_ks_matrices(ksa, ksb, occa, occb, scf_control%roks_f, &
1324 nalpha, nbeta)
1325 ELSE IF (scf_control%roks_scheme == high_spin_roks) THEN
1326 CALL combine_ks_matrices(ksa, ksb, occa, occb, scf_control%roks_parameter)
1327 ELSE
1328 cpabort("Unknown ROKS scheme requested")
1329 END IF
1330
1331 ! Back-transform the restricted open Kohn-Sham matrix from MO basis
1332 ! to AO basis
1333
1334 IF (orthogonal_basis) THEN
1335 ! Q = C
1336 mo2ao => moa
1337 ELSE
1338 ! Q = S*C
1339 mo2ao => mob
1340!MK CALL copy_sm_to_fm(matrix_s(1)%matrix,work)
1341!MK CALL cp_fm_symm("L", "U",nao, nao, 1.0_dp, work, moa, 0.0_dp, mo2ao)
1342 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, moa, mo2ao, nao)
1343 END IF
1344
1345 ! K(AO) = Q*K(MO)*Q(T)
1346
1347 CALL parallel_gemm("N", "T", nao, nao, nao, 1.0_dp, ksa, mo2ao, 0.0_dp, work)
1348 CALL parallel_gemm("N", "N", nao, nao, nao, 1.0_dp, mo2ao, work, 0.0_dp, ksa)
1349
1350 ELSE
1351
1352 ! No transformation matrix available, yet. The closed shell part,
1353 ! i.e. the beta Kohn-Sham matrix in AO basis, is taken.
1354 ! There might be better choices, anyhow.
1355
1356 CALL cp_fm_to_fm(ksb, ksa)
1357
1358 END IF
1359
1360 ! Update DIIS buffer and possibly perform DIIS extrapolation step
1361
1362 IF (scf_env%iter_count > 1) THEN
1363 IF (orthogonal_basis) THEN
1364 CALL qs_diis_b_step(diis_buffer=scf_env%scf_diis_buffer, &
1365 mo_array=mos, &
1366 kc=scf_env%scf_work1, &
1367 sc=work, &
1368 delta=scf_env%iter_delta, &
1369 error_max=diis_error, &
1370 diis_step=diis_step, &
1371 eps_diis=scf_control%eps_diis, &
1372 scf_section=scf_section, &
1373 roks=.true.)
1374 cpassert(scf_env%iter_delta == scf_env%iter_delta)
1375 ELSE
1376 CALL qs_diis_b_step(diis_buffer=scf_env%scf_diis_buffer, &
1377 mo_array=mos, &
1378 kc=scf_env%scf_work1, &
1379 sc=work, &
1380 delta=scf_env%iter_delta, &
1381 error_max=diis_error, &
1382 diis_step=diis_step, &
1383 eps_diis=scf_control%eps_diis, &
1384 scf_section=scf_section, &
1385 s_matrix=matrix_s, &
1386 roks=.true.)
1387 END IF
1388 END IF
1389
1390 IF (diis_step) THEN
1391 scf_env%iter_param = diis_error
1392 scf_env%iter_method = "DIIS/Diag."
1393 ELSE
1394 IF (scf_env%mixing_method == 1) THEN
1395 scf_env%iter_param = scf_env%p_mix_alpha
1396 scf_env%iter_method = "P_Mix/Diag."
1397 ELSEIF (scf_env%mixing_method > 1) THEN
1398 scf_env%iter_param = scf_env%mixing_store%alpha
1399 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Diag."
1400 END IF
1401 END IF
1402
1403 scf_env%iter_delta = 0.0_dp
1404
1405 IF (level_shift_loc /= 0.0_dp) THEN
1406
1407 ! Transform the current Kohn-Sham matrix from AO to MO basis
1408 ! for level-shifting using the current MO set
1409
1410 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksa, moa, 0.0_dp, work)
1411 CALL parallel_gemm("T", "N", nao, nao, nao, 1.0_dp, moa, work, 0.0_dp, ksa)
1412
1413 ! Apply level-shifting using 50:50 split of the shift (could be relaxed)
1414
1415 DO imo = homob + 1, homoa
1416 CALL cp_fm_add_to_element(ksa, imo, imo, 0.5_dp*level_shift_loc)
1417 END DO
1418 DO imo = homoa + 1, nmo
1419 CALL cp_fm_add_to_element(ksa, imo, imo, level_shift_loc)
1420 END DO
1421
1422 ELSE IF (.NOT. orthogonal_basis) THEN
1423
1424 ! Transform the current Kohn-Sham matrix to an orthogonal basis
1425 SELECT CASE (scf_env%cholesky_method)
1426 CASE (cholesky_reduce)
1427 CALL cp_fm_cholesky_reduce(ksa, ortho)
1428 CASE (cholesky_restore)
1429 CALL cp_fm_uplo_to_full(ksa, work)
1430 CALL cp_fm_cholesky_restore(ksa, nao, ortho, work, &
1431 "SOLVE", pos="RIGHT")
1432 CALL cp_fm_cholesky_restore(work, nao, ortho, ksa, &
1433 "SOLVE", pos="LEFT", transa="T")
1434 CASE (cholesky_inverse)
1435 CALL cp_fm_uplo_to_full(ksa, work)
1436 CALL cp_fm_cholesky_restore(ksa, nao, ortho, work, &
1437 "MULTIPLY", pos="RIGHT")
1438 CALL cp_fm_cholesky_restore(work, nao, ortho, ksa, &
1439 "MULTIPLY", pos="LEFT", transa="T")
1440 CASE (cholesky_off)
1441 CALL cp_fm_symm("L", "U", nao, nao, 1.0_dp, ksa, ortho, 0.0_dp, work)
1442 CALL parallel_gemm("N", "N", nao, nao, nao, 1.0_dp, ortho, work, 0.0_dp, ksa)
1443 END SELECT
1444
1445 END IF
1446
1447 ! Diagonalization of the ROKS operator matrix
1448
1449 CALL choose_eigv_solver(ksa, work, eiga)
1450
1451 ! Back-transformation of the orthonormal eigenvectors if needed
1452
1453 IF (level_shift_loc /= 0.0_dp) THEN
1454 ! Use old MO set for back-transformation if level-shifting was applied
1455 CALL cp_fm_to_fm(moa, ortho)
1456 CALL parallel_gemm("N", "N", nao, nmo, nao, 1.0_dp, ortho, work, 0.0_dp, moa)
1457 ELSE
1458 IF (orthogonal_basis) THEN
1459 CALL cp_fm_to_fm(work, moa)
1460 ELSE
1461 SELECT CASE (scf_env%cholesky_method)
1462 CASE (cholesky_reduce, cholesky_restore)
1463 CALL cp_fm_cholesky_restore(work, nmo, ortho, moa, "SOLVE")
1464 CASE (cholesky_inverse)
1465 CALL cp_fm_cholesky_restore(work, nmo, ortho, moa, "MULTIPLY")
1466 CASE (cholesky_off)
1467 CALL parallel_gemm("N", "N", nao, nmo, nao, 1.0_dp, ortho, work, 0.0_dp, moa)
1468 END SELECT
1469 END IF
1470 END IF
1471
1472 ! Correct MO eigenvalues, if level-shifting was applied
1473
1474 IF (level_shift_loc /= 0.0_dp) THEN
1475 DO imo = homob + 1, homoa
1476 eiga(imo) = eiga(imo) - 0.5_dp*level_shift_loc
1477 END DO
1478 DO imo = homoa + 1, nmo
1479 eiga(imo) = eiga(imo) - level_shift_loc
1480 END DO
1481 END IF
1482
1483 ! Update also the beta MO set
1484
1485 eigb(:) = eiga(:)
1486 CALL cp_fm_to_fm(moa, mob)
1487
1488 ! Calculate the new alpha and beta density matrix
1489
1490 ! does not yet handle k-points
1491 CALL calculate_density_matrix(mos(1), scf_env%p_mix_new(1, 1)%matrix)
1492 CALL calculate_density_matrix(mos(2), scf_env%p_mix_new(2, 1)%matrix)
1493
1494 CALL timestop(handle)
1495
1496 END SUBROUTINE do_roks_diag
1497
1498! **************************************************************************************************
1499!> \brief iterative diagonalization using the block Krylov-space approach
1500!> \param scf_env ...
1501!> \param mos ...
1502!> \param matrix_ks ...
1503!> \param scf_control ...
1504!> \param scf_section ...
1505!> \param check_moconv_only ...
1506!> \param
1507!> \par History
1508!> 05.2009 created [MI]
1509! **************************************************************************************************
1510
1511 SUBROUTINE do_block_krylov_diag(scf_env, mos, matrix_ks, &
1512 scf_control, scf_section, check_moconv_only)
1513
1514 TYPE(qs_scf_env_type), POINTER :: scf_env
1515 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1516 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1517 TYPE(scf_control_type), POINTER :: scf_control
1518 TYPE(section_vals_type), POINTER :: scf_section
1519 LOGICAL, INTENT(IN), OPTIONAL :: check_moconv_only
1520
1521 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_block_krylov_diag'
1522 REAL(kind=dp), PARAMETER :: rone = 1.0_dp, rzero = 0.0_dp
1523
1524 INTEGER :: handle, homo, ispin, iter, nao, nmo, &
1525 output_unit
1526 LOGICAL :: converged, my_check_moconv_only
1527 REAL(dp) :: eps_iter, t1, t2
1528 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues
1529 TYPE(cp_fm_type), POINTER :: c0, c1, chc, evec, ks, mo_coeff, ortho, &
1530 work
1531 TYPE(cp_logger_type), POINTER :: logger
1532
1533 logger => cp_get_default_logger()
1534 CALL timeset(routinen, handle)
1535
1536 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%LANCZOS", &
1537 extension=".scfLog")
1538
1539 my_check_moconv_only = .false.
1540 IF (PRESENT(check_moconv_only)) my_check_moconv_only = check_moconv_only
1541
1542 NULLIFY (mo_coeff, ortho, work, ks)
1543 NULLIFY (mo_eigenvalues)
1544 NULLIFY (c0, c1)
1545
1546 IF (scf_env%cholesky_method == cholesky_inverse) THEN
1547 ortho => scf_env%ortho_m1
1548 ELSE
1549 ortho => scf_env%ortho
1550 END IF
1551 work => scf_env%scf_work2
1552
1553 DO ispin = 1, SIZE(matrix_ks)
1554 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, &
1555 scf_env%scf_work1(ispin))
1556 END DO
1557
1558 IF (scf_env%mixing_method == 1) THEN
1559 scf_env%iter_param = scf_env%p_mix_alpha
1560 scf_env%iter_method = "P_Mix/Lanczos"
1561 ELSE
1562! scf_env%iter_param = scf_env%mixing_store%alpha
1563 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Lanc."
1564 END IF
1565
1566 DO ispin = 1, SIZE(matrix_ks)
1567
1568 ks => scf_env%scf_work1(ispin)
1569 CALL cp_fm_uplo_to_full(ks, work)
1570
1571 CALL get_mo_set(mo_set=mos(ispin), &
1572 nao=nao, &
1573 nmo=nmo, &
1574 homo=homo, &
1575 eigenvalues=mo_eigenvalues, &
1576 mo_coeff=mo_coeff)
1577
1578 NULLIFY (c0, c1)
1579 c0 => scf_env%krylov_space%mo_conv(ispin)
1580 c1 => scf_env%krylov_space%mo_refine(ispin)
1581 SELECT CASE (scf_env%cholesky_method)
1582 CASE (cholesky_reduce)
1583 CALL cp_fm_cholesky_reduce(ks, ortho)
1584 CALL cp_fm_uplo_to_full(ks, work)
1585 CALL cp_fm_cholesky_restore(mo_coeff, nmo, ortho, c0, "MULTIPLY")
1586 CASE (cholesky_restore)
1587 CALL cp_fm_cholesky_restore(ks, nao, ortho, work, &
1588 "SOLVE", pos="RIGHT")
1589 CALL cp_fm_cholesky_restore(work, nao, ortho, ks, &
1590 "SOLVE", pos="LEFT", transa="T")
1591 CALL cp_fm_cholesky_restore(mo_coeff, nmo, ortho, c0, "MULTIPLY")
1592 CASE (cholesky_inverse)
1593 CALL cp_fm_cholesky_restore(ks, nao, ortho, work, &
1594 "MULTIPLY", pos="RIGHT")
1595 CALL cp_fm_cholesky_restore(work, nao, ortho, ks, &
1596 "MULTIPLY", pos="LEFT", transa="T")
1597 CALL cp_fm_cholesky_restore(mo_coeff, nmo, ortho, c0, "SOLVE")
1598 END SELECT
1599
1600 scf_env%krylov_space%nmo_nc = nmo
1601 scf_env%krylov_space%nmo_conv = 0
1602
1603 t1 = m_walltime()
1604 IF (output_unit > 0) THEN
1605 WRITE (output_unit, "(/T15,A)") '<<<<<<<<< LANCZOS REFINEMENT <<<<<<<<<<'
1606 WRITE (output_unit, "(T8,A,T15,A,T23,A,T36,A,T49,A,T60,A,/,T8,A)") &
1607 " Spin ", " Cycle ", &
1608 " conv. MOS ", " B2MAX ", " B2MIN ", " Time", repeat("-", 60)
1609 END IF
1610 eps_iter = max(scf_env%krylov_space%eps_conv, scf_env%krylov_space%eps_adapt*scf_env%iter_delta)
1611 iter = 0
1612 converged = .false.
1613 !Check convergence of MOS
1614 IF (my_check_moconv_only) THEN
1615
1616 CALL lanczos_refinement(scf_env%krylov_space, ks, c0, c1, mo_eigenvalues, &
1617 nao, eps_iter, ispin, check_moconv_only=my_check_moconv_only)
1618 t2 = m_walltime()
1619 IF (output_unit > 0) &
1620 WRITE (output_unit, '(T8,I3,T16,I5,T24,I6,T33,E12.4,2x,E12.4,T60,F8.3)') &
1621 ispin, iter, scf_env%krylov_space%nmo_conv, &
1622 scf_env%krylov_space%max_res_norm, scf_env%krylov_space%min_res_norm, t2 - t1
1623
1624 cycle
1625 ELSE
1626 !Block Lanczos refinement
1627 DO iter = 1, scf_env%krylov_space%max_iter
1628 CALL lanczos_refinement_2v(scf_env%krylov_space, ks, c0, c1, mo_eigenvalues, &
1629 nao, eps_iter, ispin)
1630 t2 = m_walltime()
1631 IF (output_unit > 0) THEN
1632 WRITE (output_unit, '(T8,I3,T16,I5,T24,I6,T33,E12.4,2x,E12.4,T60,F8.3)') &
1633 ispin, iter, scf_env%krylov_space%nmo_conv, &
1634 scf_env%krylov_space%max_res_norm, scf_env%krylov_space%min_res_norm, t2 - t1
1635 END IF
1636 t1 = m_walltime()
1637 IF (scf_env%krylov_space%max_res_norm < eps_iter) THEN
1638 converged = .true.
1639 IF (output_unit > 0) WRITE (output_unit, *) &
1640 " Reached convergence in ", iter, " iterations "
1641 EXIT
1642 END IF
1643 END DO
1644
1645 IF (.NOT. converged .AND. output_unit > 0) THEN
1646 WRITE (output_unit, "(T4, A)") " WARNING Lanczos refinement could "// &
1647 "not converge all the mos:"
1648 WRITE (output_unit, "(T40,A,T70,I10)") " number of not converged mos ", &
1649 scf_env%krylov_space%nmo_nc
1650 WRITE (output_unit, "(T40,A,T70,E10.2)") " max norm of the residual ", &
1651 scf_env%krylov_space%max_res_norm
1652
1653 END IF
1654
1655 ! For the moment skip the re-orthogonalization
1656 IF (.false.) THEN
1657 !Re-orthogonalization
1658 NULLIFY (chc, evec)
1659 chc => scf_env%krylov_space%chc_mat(ispin)
1660 evec => scf_env%krylov_space%c_vec(ispin)
1661 CALL parallel_gemm('N', 'N', nao, nmo, nao, rone, ks, c0, rzero, work)
1662 CALL parallel_gemm('T', 'N', nmo, nmo, nao, rone, c0, work, rzero, chc)
1663 !Diagonalize (C^t)HC
1664 CALL choose_eigv_solver(chc, evec, mo_eigenvalues)
1665 !Rotate the C vectors
1666 CALL parallel_gemm('N', 'N', nao, nmo, nmo, rone, c0, evec, rzero, c1)
1667 c0 => scf_env%krylov_space%mo_refine(ispin)
1668 END IF
1669
1670 IF (scf_env%cholesky_method == cholesky_inverse) THEN
1671 CALL cp_fm_cholesky_restore(c0, nmo, ortho, mo_coeff, "MULTIPLY")
1672 ELSE
1673 CALL cp_fm_cholesky_restore(c0, nmo, ortho, mo_coeff, "SOLVE")
1674 END IF
1675
1676 CALL set_mo_occupation(mo_set=mos(ispin), &
1677 smear=scf_control%smear)
1678
1679 ! does not yet handle k-points
1680 CALL calculate_density_matrix(mos(ispin), &
1681 scf_env%p_mix_new(ispin, 1)%matrix)
1682 END IF
1683 END DO ! ispin
1684
1685 IF (output_unit > 0) THEN
1686 WRITE (output_unit, "(T15,A/)") '<<<<<<<<< END LANCZOS REFINEMENT <<<<<<<<<<'
1687 END IF
1688
1689 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
1690 "PRINT%LANCZOS")
1691
1692 CALL timestop(handle)
1693
1694 END SUBROUTINE do_block_krylov_diag
1695
1696! **************************************************************************************************
1697!> \brief iterative diagonalization using the block davidson space approach
1698!> \param qs_env ...
1699!> \param scf_env ...
1700!> \param mos ...
1701!> \param matrix_ks ...
1702!> \param matrix_s ...
1703!> \param scf_control ...
1704!> \param scf_section ...
1705!> \param check_moconv_only ...
1706!> \param
1707!> \par History
1708!> 05.2011 created [MI]
1709! **************************************************************************************************
1710
1711 SUBROUTINE do_block_davidson_diag(qs_env, scf_env, mos, matrix_ks, matrix_s, &
1712 scf_control, scf_section, check_moconv_only)
1713
1714 TYPE(qs_environment_type), POINTER :: qs_env
1715 TYPE(qs_scf_env_type), POINTER :: scf_env
1716 TYPE(mo_set_type), DIMENSION(:), INTENT(INOUT) :: mos
1717 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
1718 TYPE(scf_control_type), POINTER :: scf_control
1719 TYPE(section_vals_type), POINTER :: scf_section
1720 LOGICAL, INTENT(IN), OPTIONAL :: check_moconv_only
1721
1722 CHARACTER(LEN=*), PARAMETER :: routinen = 'do_block_davidson_diag'
1723
1724 INTEGER :: handle, ispin, nspins, output_unit
1725 LOGICAL :: do_prec, my_check_moconv_only
1726 TYPE(cp_logger_type), POINTER :: logger
1727
1728 logger => cp_get_default_logger()
1729 CALL timeset(routinen, handle)
1730
1731 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DAVIDSON", &
1732 extension=".scfLog")
1733
1734 IF (output_unit > 0) &
1735 WRITE (output_unit, "(/T15,A)") '<<<<<<<<< DAVIDSON ITERATIONS <<<<<<<<<<'
1736
1737 IF (scf_env%mixing_method == 1) THEN
1738 scf_env%iter_param = scf_env%p_mix_alpha
1739 scf_env%iter_method = "P_Mix/Dav."
1740 ELSE
1741 scf_env%iter_param = scf_env%mixing_store%alpha
1742 scf_env%iter_method = trim(scf_env%mixing_store%iter_method)//"/Dav."
1743 END IF
1744
1745 my_check_moconv_only = .false.
1746 IF (PRESENT(check_moconv_only)) my_check_moconv_only = check_moconv_only
1747 do_prec = .false.
1748 IF (scf_env%block_davidson_env(1)%prec_type /= 0 .AND. &
1749 scf_env%iter_count >= scf_env%block_davidson_env(1)%first_prec) THEN
1750 do_prec = .true.
1751 END IF
1752
1753 nspins = SIZE(matrix_ks)
1754
1755 IF (do_prec .AND. (scf_env%iter_count == scf_env%block_davidson_env(1)%first_prec .OR. &
1756 modulo(scf_env%iter_count, scf_env%block_davidson_env(1)%niter_new_prec) == 0)) THEN
1757 CALL restart_preconditioner(qs_env, scf_env%ot_preconditioner, &
1758 prec_type=scf_env%block_davidson_env(1)%prec_type, nspins=nspins)
1759 CALL prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, scf_env%ot_preconditioner, &
1760 scf_env%block_davidson_env(1)%prec_type, &
1761 scf_env%block_davidson_env(1)%solver_type, &
1762 scf_env%block_davidson_env(1)%energy_gap, nspins, &
1763 convert_to_dbcsr=scf_env%block_davidson_env(1)%use_sparse_mos, &
1764 full_mo_set=.true.)
1765 END IF
1766
1767 DO ispin = 1, nspins
1768 IF (scf_env%block_davidson_env(ispin)%use_sparse_mos) THEN
1769 IF (.NOT. do_prec) THEN
1770 CALL generate_extended_space_sparse(scf_env%block_davidson_env(ispin), mos(ispin), &
1771 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit)
1772 ELSE
1773 CALL generate_extended_space_sparse(scf_env%block_davidson_env(ispin), mos(ispin), &
1774 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit, &
1775 scf_env%ot_preconditioner(ispin)%preconditioner)
1776 END IF
1777
1778 ELSE
1779 IF (.NOT. do_prec) THEN
1780 CALL generate_extended_space(scf_env%block_davidson_env(ispin), mos(ispin), &
1781 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit)
1782 ELSE
1783 CALL generate_extended_space(scf_env%block_davidson_env(ispin), mos(ispin), &
1784 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, output_unit, &
1785 scf_env%ot_preconditioner(ispin)%preconditioner)
1786 END IF
1787 END IF
1788 END DO !ispin
1789
1790 CALL set_mo_occupation(mo_array=mos, &
1791 smear=scf_control%smear)
1792
1793 DO ispin = 1, nspins
1794 ! does not yet handle k-points
1795 CALL calculate_density_matrix(mos(ispin), &
1796 scf_env%p_mix_new(ispin, 1)%matrix)
1797 END DO
1798
1799 IF (output_unit > 0) THEN
1800 WRITE (output_unit, "(T15,A/)") '<<<<<<<<< END DAVIDSON ITERATION <<<<<<<<<<'
1801 END IF
1802
1803 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
1804 "PRINT%DAVIDSON")
1805
1806 CALL timestop(handle)
1807
1808 END SUBROUTINE do_block_davidson_diag
1809
1810END MODULE qs_scf_diagonalization
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:120
cp_cfm_basic_linalg::cp_cfm_scale
Definition cp_cfm_basic_linalg.F:60
cp_cfm_types::cp_cfm_to_cfm
Definition cp_cfm_types.F:55
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
qs_density_matrices::calculate_density_matrix
Definition qs_density_matrices.F:58
qs_mo_methods::calculate_subspace_eigenvalues
Definition qs_mo_methods.F:66
qs_mo_occupation::set_mo_occupation
Definition qs_mo_occupation.F:43
qs_scf_methods::combine_ks_matrices
Definition qs_scf_methods.F:70
cp_array_utils
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Definition cp_array_utils.F:18
cp_cfm_basic_linalg
Basic linear algebra operations for complex full matrices.
Definition cp_cfm_basic_linalg.F:16
cp_cfm_basic_linalg::cp_cfm_scale_and_add
subroutine, public cp_cfm_scale_and_add(alpha, matrix_a, beta, matrix_b)
Scale and add two BLACS matrices (a = alpha*a + beta*b).
Definition cp_cfm_basic_linalg.F:240
cp_cfm_basic_linalg::cp_cfm_scale_and_add_fm
subroutine, public cp_cfm_scale_and_add_fm(alpha, matrix_a, beta, matrix_b)
Scale and add two BLACS matrices (a = alpha*a + beta*b). where b is a real matrix (adapted from cp_cf...
Definition cp_cfm_basic_linalg.F:351
cp_cfm_diag
used for collecting diagonalization schemes available for cp_cfm_type
Definition cp_cfm_diag.F:14
cp_cfm_diag::cp_cfm_geeig
subroutine, public cp_cfm_geeig(amatrix, bmatrix, eigenvectors, eigenvalues, work)
General Eigenvalue Problem AX = BXE Single option version: Cholesky decomposition of B.
Definition cp_cfm_diag.F:187
cp_cfm_diag::cp_cfm_geeig_canon
subroutine, public cp_cfm_geeig_canon(amatrix, bmatrix, eigenvectors, eigenvalues, work, epseig)
General Eigenvalue Problem AX = BXE Use canonical orthogonalization.
Definition cp_cfm_diag.F:244
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:121
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:155
cp_cfm_types::cp_cfm_to_fm
subroutine, public cp_cfm_to_fm(msource, mtargetr, mtargeti)
Copy real and imaginary parts of a complex full matrix into separate real-value full matrices.
Definition cp_cfm_types.F:761
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_deallocate_matrix
subroutine, public dbcsr_deallocate_matrix(matrix)
...
Definition cp_dbcsr_api.F:233
cp_dbcsr_api::dbcsr_desymmetrize
subroutine, public dbcsr_desymmetrize(matrix_a, matrix_b)
...
Definition cp_dbcsr_api.F:517
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
cp_dbcsr_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:552
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:111
cp_fm_basic_linalg
basic linear algebra operations for full matrices
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_cholesky_restore
subroutine, public cp_fm_cholesky_restore(fm_matrix, neig, fm_matrixb, fm_matrixout, op, pos, transa)
...
Definition cp_fm_basic_linalg.F:3189
cp_fm_basic_linalg::cp_fm_uplo_to_full
subroutine, public cp_fm_uplo_to_full(matrix, work, uplo)
given a triangular matrix according to uplo, computes the corresponding full matrix
Definition cp_fm_basic_linalg.F:1747
cp_fm_basic_linalg::cp_fm_symm
subroutine, public cp_fm_symm(side, uplo, m, n, alpha, matrix_a, matrix_b, beta, matrix_c)
computes matrix_c = beta * matrix_c + alpha * matrix_a * matrix_b computes matrix_c = beta * matrix_c...
Definition cp_fm_basic_linalg.F:563
cp_fm_cholesky
various cholesky decomposition related routines
Definition cp_fm_cholesky.F:14
cp_fm_cholesky::cp_fm_cholesky_reduce
subroutine, public cp_fm_cholesky_reduce(matrix, matrixb, itype)
reduce a matrix pencil A,B to normal form B has to be cholesky decomposed with cp_fm_cholesky_decompo...
Definition cp_fm_cholesky.F:192
cp_fm_diag
used for collecting some of the diagonalization schemes available for cp_fm_type. cp_fm_power also mo...
Definition cp_fm_diag.F:17
cp_fm_diag::cp_fm_geeig
subroutine, public cp_fm_geeig(amatrix, bmatrix, eigenvectors, eigenvalues, work)
General Eigenvalue Problem AX = BXE Single option version: Cholesky decomposition of B.
Definition cp_fm_diag.F:1404
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:229
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:1457
cp_fm_pool_types
pool for for elements that are retained and released
Definition cp_fm_pool_types.F:14
cp_fm_pool_types::fm_pool_create_fm
subroutine, public fm_pool_create_fm(pool, element, name)
returns an element, allocating it if none is in the pool
Definition cp_fm_pool_types.F:185
cp_fm_pool_types::fm_pool_give_back_fm
subroutine, public fm_pool_give_back_fm(pool, element)
returns the element to the pool
Definition cp_fm_pool_types.F:224
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_start_copy_general
subroutine, public cp_fm_start_copy_general(source, destination, para_env, info)
Initiates the copy operation: get distribution data, post MPI isend and irecvs.
Definition cp_fm_types.F:1567
cp_fm_types::cp_fm_cleanup_copy_general
subroutine, public cp_fm_cleanup_copy_general(info)
Completes the copy operation: wait for comms clean up MPI state.
Definition cp_fm_types.F:1945
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1009
cp_fm_types::cp_fm_add_to_element
subroutine, public cp_fm_add_to_element(matrix, irow_global, icol_global, alpha)
...
Definition cp_fm_types.F:2092
cp_fm_types::cp_fm_finish_copy_general
subroutine, public cp_fm_finish_copy_general(destination, info)
Completes the copy operation: wait for comms, unpack, clean up MPI state.
Definition cp_fm_types.F:1881
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::core_guess
integer, parameter, public core_guess
Definition input_constants.F:201
input_constants::cholesky_restore
integer, parameter, public cholesky_restore
Definition input_constants.F:195
input_constants::cholesky_dbcsr
integer, parameter, public cholesky_dbcsr
Definition input_constants.F:195
input_constants::cholesky_off
integer, parameter, public cholesky_off
Definition input_constants.F:195
input_constants::cholesky_reduce
integer, parameter, public cholesky_reduce
Definition input_constants.F:195
input_constants::high_spin_roks
integer, parameter, public high_spin_roks
Definition input_constants.F:783
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:783
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:809
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:1143
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:1019
kpoint_methods::kpoint_set_mo_occupation
subroutine, public kpoint_set_mo_occupation(kpoint, smear)
Given the eigenvalues of all kpoints, calculates the occupation numbers.
Definition kpoint_methods.F:908
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:365
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:130
machine::m_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition machine.F:147
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
preconditioner
computes preconditioners, and implements methods to apply them currently used in qs_ot
Definition preconditioner.F:15
preconditioner::restart_preconditioner
subroutine, public restart_preconditioner(qs_env, preconditioner, prec_type, nspins)
Allows for a restart of the preconditioner depending on the method it purges all arrays or keeps them...
Definition preconditioner.F:244
preconditioner::prepare_preconditioner
subroutine, public prepare_preconditioner(qs_env, mos, matrix_ks, matrix_s, ot_preconditioner, prec_type, solver_type, energy_gap, nspins, has_unit_metric, convert_to_dbcsr, chol_type, full_mo_set)
...
Definition preconditioner.F:309
qs_density_matrices
collects routines that calculate density matrices
Definition qs_density_matrices.F:14
qs_density_mixing_types
module that contains the definitions of the scf types
Definition qs_density_mixing_types.F:14
qs_density_mixing_types::direct_mixing_nr
integer, parameter, public direct_mixing_nr
Definition qs_density_mixing_types.F:45
qs_density_mixing_types::gspace_mixing_nr
integer, parameter, public gspace_mixing_nr
Definition qs_density_mixing_types.F:45
qs_diis
Apply the direct inversion in the iterative subspace (DIIS) of Pulay in the framework of an SCF itera...
Definition qs_diis.F:21
qs_diis::qs_diis_b_info_kp
subroutine, public qs_diis_b_info_kp(diis_buffer, ib, nb)
Update info about the current buffer step ib and the current number of buffers nb.
Definition qs_diis.F:989
qs_diis::qs_diis_b_calc_err_kp
subroutine, public qs_diis_b_calc_err_kp(diis_buffer, ib, mos, kc, sc, ispin, ikp, nkp_local, scf_section)
Calculate and store the error for a given k-point.
Definition qs_diis.F:1013
qs_diis::qs_diis_b_step_kp
subroutine, public qs_diis_b_step_kp(diis_buffer, coeffs, ib, nb, delta, error_max, diis_step, eps_diis, nspin, nkp, nkp_local, nmixing, scf_section, para_env)
Update the SCF DIIS buffer, and if appropriate does a diis step, for k-points.
Definition qs_diis.F:1100
qs_diis::qs_diis_b_step
subroutine, public qs_diis_b_step(diis_buffer, mo_array, kc, sc, delta, error_max, diis_step, eps_diis, nmixing, s_matrix, scf_section, roks)
Update the SCF DIIS buffer, and if appropriate does a diis step.
Definition qs_diis.F:230
qs_energy_types
Definition qs_energy_types.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
qs_gspace_mixing
Definition qs_gspace_mixing.F:9
qs_gspace_mixing::gspace_mixing
subroutine, public gspace_mixing(qs_env, mixing_method, mixing_store, rho, para_env, iter_count)
Driver for the g-space mixing, calls the proper routine given the requested method.
Definition qs_gspace_mixing.F:64
qs_ks_methods
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition qs_ks_methods.F:22
qs_ks_methods::qs_ks_update_qs_env
subroutine, public qs_ks_update_qs_env(qs_env, calculate_forces, just_energy, print_active)
updates the Kohn Sham matrix of the given qs_env (facility method)
Definition qs_ks_methods.F:1080
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::qs_ks_did_change
subroutine, public qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, potential_changed, full_reset)
tells that some of the things relevant to the ks calculation did change. has to be called when change...
Definition qs_ks_types.F:927
qs_matrix_pools
wrapper for the pools of matrixes
Definition qs_matrix_pools.F:14
qs_matrix_pools::mpools_get
subroutine, public mpools_get(mpools, ao_mo_fm_pools, ao_ao_fm_pools, mo_mo_fm_pools, ao_mosub_fm_pools, mosub_mosub_fm_pools, maxao_maxmo_fm_pool, maxao_maxao_fm_pool, maxmo_maxmo_fm_pool)
returns various attributes of the mpools (notably the pools contained in it)
Definition qs_matrix_pools.F:139
qs_mixing_utils
Definition qs_mixing_utils.F:9
qs_mixing_utils::charge_mixing_init
elemental subroutine, public charge_mixing_init(mixing_store)
initialiation needed when charge mixing is used
Definition qs_mixing_utils.F:642
qs_mixing_utils::mixing_init
subroutine, public mixing_init(mixing_method, rho, mixing_store, para_env, rho_atom)
initialiation needed when gspace mixing is used
Definition qs_mixing_utils.F:396
qs_mixing_utils::mixing_allocate
subroutine, public mixing_allocate(qs_env, mixing_method, p_mix_new, p_delta, nspins, mixing_store)
allocation needed when density mixing is used
Definition qs_mixing_utils.F:109
qs_mixing_utils::self_consistency_check
subroutine, public self_consistency_check(rho_ao, p_delta, para_env, p_out, delta)
...
Definition qs_mixing_utils.F:56
qs_mo_methods
collects routines that perform operations directly related to MOs
Definition qs_mo_methods.F:14
qs_mo_occupation
Set occupation of molecular orbitals.
Definition qs_mo_occupation.F:15
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_ot_eigensolver
an eigen-space solver for the generalised symmetric eigenvalue problem for sparse matrices,...
Definition qs_ot_eigensolver.F:13
qs_ot_eigensolver::ot_eigensolver
subroutine, public ot_eigensolver(matrix_h, matrix_s, matrix_orthogonal_space_fm, matrix_c_fm, preconditioner, eps_gradient, iter_max, size_ortho_space, silent, ot_settings)
...
Definition qs_ot_eigensolver.F:74
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_update_rho
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
Definition qs_rho_methods.F:377
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_scf_block_davidson
module that contains the algorithms to perform an itrative diagonalization by the block-Davidson appr...
Definition qs_scf_block_davidson.F:18
qs_scf_block_davidson::generate_extended_space_sparse
subroutine, public generate_extended_space_sparse(bdav_env, mo_set, matrix_h, matrix_s, output_unit, preconditioner)
...
Definition qs_scf_block_davidson.F:479
qs_scf_block_davidson::generate_extended_space
subroutine, public generate_extended_space(bdav_env, mo_set, matrix_h, matrix_s, output_unit, preconditioner)
...
Definition qs_scf_block_davidson.F:83
qs_scf_diagonalization
Different diagonalization schemes that can be used for the iterative solution of the eigenvalue probl...
Definition qs_scf_diagonalization.F:15
qs_scf_diagonalization::general_eigenproblem
subroutine, public general_eigenproblem(scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step)
the inner loop of scf, specific to diagonalization with S matrix basically, in goes the ks matrix out...
Definition qs_scf_diagonalization.F:151
qs_scf_diagonalization::diag_subspace_allocate
subroutine, public diag_subspace_allocate(subspace_env, qs_env, mos)
...
Definition qs_scf_diagonalization.F:967
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:1133
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:1713
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:1239
qs_scf_diagonalization::do_general_diag_kp
subroutine, public do_general_diag_kp(matrix_ks, matrix_s, kpoints, scf_env, scf_control, update_p, diis_step, diis_error, qs_env)
Kpoint diagonalization routine Transforms matrices to kpoint, distributes kpoint groups,...
Definition qs_scf_diagonalization.F:407
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:759
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:1513
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:1037
qs_scf_diagonalization::do_general_diag
subroutine, public do_general_diag(scf_env, mos, matrix_ks, matrix_s, scf_control, scf_section, diis_step)
...
Definition qs_scf_diagonalization.F:353
qs_scf_lanczos
module that contains the algorithms to perform an itrative diagonalization by the block-Lanczos appro...
Definition qs_scf_lanczos.F:15
qs_scf_lanczos::lanczos_refinement
subroutine, public lanczos_refinement(krylov_space, ks, c0, c1, eval, nao, eps_iter, ispin, check_moconv_only)
lanczos refinement by blocks of not-converged MOs
Definition qs_scf_lanczos.F:184
qs_scf_lanczos::lanczos_refinement_2v
subroutine, public lanczos_refinement_2v(krylov_space, ks, c0, c1, eval, nao, eps_iter, ispin, check_moconv_only)
...
Definition qs_scf_lanczos.F:519
qs_scf_methods
groups fairly general SCF methods, so that modules other than qs_scf can use them too split off from ...
Definition qs_scf_methods.F:19
qs_scf_methods::eigensolver_simple
subroutine, public eigensolver_simple(matrix_ks, mo_set, work, do_level_shift, level_shift, use_jacobi, jacobi_threshold)
...
Definition qs_scf_methods.F:427
qs_scf_methods::eigensolver_dbcsr
subroutine, public eigensolver_dbcsr(matrix_ks, matrix_ks_fm, mo_set, ortho_dbcsr, ksbuf1, ksbuf2)
...
Definition qs_scf_methods.F:265
qs_scf_methods::scf_env_density_mixing
subroutine, public scf_env_density_mixing(p_mix_new, mixing_store, rho_ao, para_env, iter_delta, iter_count, diis, invert)
perform (if requested) a density mixing
Definition qs_scf_methods.F:94
qs_scf_methods::eigensolver
subroutine, public eigensolver(matrix_ks_fm, mo_set, ortho, work, cholesky_method, do_level_shift, level_shift, matrix_u_fm, use_jacobi)
Diagonalise the Kohn-Sham matrix to get a new set of MO eigen- vectors and MO eigenvalues....
Definition qs_scf_methods.F:165
qs_scf_methods::eigensolver_symm
subroutine, public eigensolver_symm(matrix_ks_fm, mo_set, ortho, work, do_level_shift, level_shift, matrix_u_fm, use_jacobi, jacobi_threshold, ortho_red, work_red, matrix_ks_fm_red, matrix_u_fm_red)
...
Definition qs_scf_methods.F:331
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
cp_array_utils::cp_1d_r_p_type
represent a pointer to a 1d array
Definition cp_array_utils.F:99
cp_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:68
cp_control_types::dft_control_type
Definition cp_control_types.F:570
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_pool_types::cp_fm_pool_p_type
to create arrays of pools
Definition cp_fm_pool_types.F:70
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::copy_info_type
Stores the state of a copy between cp_fm_start_copy_general and cp_fm_finish_copy_general.
Definition cp_fm_types.F:139
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_env_type
Keeps information about a specific k-point.
Definition kpoint_types.F:73
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:136
qs_matrix_pools::qs_matrix_pools_type
container for the pools of matrixes used by qs
Definition qs_matrix_pools.F:66
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:97
qs_scf_types::subspace_env_type
Definition qs_scf_types.F:84
scf_control_types::scf_control_type
Definition scf_control_types.F:124