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qs_linres_methods.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief localize wavefunctions
10!> linear response scf
11!> \par History
12!> created 07-2005 [MI]
13!> \author MI
14! **************************************************************************************************
15MODULE qs_linres_methods
16 USE cp_control_types, ONLY: dft_control_type
17 USE cp_dbcsr_api, ONLY: dbcsr_copy,&
18 dbcsr_p_type,&
19 dbcsr_set,&
20 dbcsr_type
21 USE cp_dbcsr_contrib, ONLY: dbcsr_checksum
22 USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply
23 USE cp_external_control, ONLY: external_control
24 USE cp_files, ONLY: close_file,&
25 open_file
26 USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add,&
27 cp_fm_trace
28 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
29 cp_fm_struct_release,&
30 cp_fm_struct_type
31 USE cp_fm_types, ONLY: cp_fm_create,&
32 cp_fm_get_info,&
33 cp_fm_get_submatrix,&
34 cp_fm_release,&
35 cp_fm_set_submatrix,&
36 cp_fm_to_fm,&
37 cp_fm_type
38 USE cp_log_handling, ONLY: cp_get_default_logger,&
39 cp_logger_type,&
40 cp_to_string
41 USE cp_output_handling, ONLY: cp_p_file,&
42 cp_print_key_finished_output,&
43 cp_print_key_generate_filename,&
44 cp_print_key_should_output,&
45 cp_print_key_unit_nr
46 USE input_constants, ONLY: do_loc_none,&
47 op_loc_berry,&
48 ot_precond_none,&
49 ot_precond_solver_default,&
50 state_loc_all
51 USE input_section_types, ONLY: section_vals_get_subs_vals,&
52 section_vals_type,&
53 section_vals_val_get
54 USE kinds, ONLY: default_path_length,&
55 default_string_length,&
56 dp
57 USE machine, ONLY: m_flush,&
58 m_walltime
59 USE message_passing, ONLY: mp_para_env_type
60 USE parallel_gemm_api, ONLY: parallel_gemm
61 USE preconditioner, ONLY: apply_preconditioner,&
62 make_preconditioner
63 USE qs_2nd_kernel_ao, ONLY: build_dm_response
64 USE qs_environment_types, ONLY: get_qs_env,&
65 qs_environment_type
66 USE qs_gapw_densities, ONLY: prepare_gapw_den
67 USE qs_linres_kernel, ONLY: apply_op_2
68 USE qs_linres_types, ONLY: linres_control_type
69 USE qs_loc_main, ONLY: qs_loc_driver
70 USE qs_loc_types, ONLY: get_qs_loc_env,&
71 localized_wfn_control_type,&
72 qs_loc_env_create,&
73 qs_loc_env_type
74 USE qs_loc_utils, ONLY: loc_write_restart,&
75 qs_loc_control_init,&
76 qs_loc_init
77 USE qs_mo_types, ONLY: get_mo_set,&
78 mo_set_type
79 USE qs_p_env_methods, ONLY: p_env_check_i_alloc,&
80 p_env_update_rho
81 USE qs_p_env_types, ONLY: qs_p_env_type
82 USE qs_rho_methods, ONLY: qs_rho_update_rho
83 USE qs_rho_types, ONLY: qs_rho_type
84 USE string_utilities, ONLY: xstring
85#include "./base/base_uses.f90"
86
87 IMPLICIT NONE
88
89 PRIVATE
90
91 ! *** Public subroutines ***
92 PUBLIC :: linres_localize, linres_solver
93 PUBLIC :: linres_write_restart, linres_read_restart
94 PUBLIC :: build_dm_response
95
96 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_linres_methods'
97
98! **************************************************************************************************
99
100CONTAINS
101
102! **************************************************************************************************
103!> \brief Find the centers and spreads of the wfn,
104!> if required apply a localization algorithm
105!> \param qs_env ...
106!> \param linres_control ...
107!> \param nspins ...
108!> \param centers_only ...
109!> \par History
110!> 07.2005 created [MI]
111!> \author MI
112! **************************************************************************************************
113 SUBROUTINE linres_localize(qs_env, linres_control, nspins, centers_only)
114
115 TYPE(qs_environment_type), POINTER :: qs_env
116 TYPE(linres_control_type), POINTER :: linres_control
117 INTEGER, INTENT(IN) :: nspins
118 LOGICAL, INTENT(IN), OPTIONAL :: centers_only
119
120 INTEGER :: iounit, ispin, istate, nmoloc(2)
121 LOGICAL :: my_centers_only
122 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mos_localized
123 TYPE(cp_fm_type), POINTER :: mo_coeff
124 TYPE(cp_logger_type), POINTER :: logger
125 TYPE(localized_wfn_control_type), POINTER :: localized_wfn_control
126 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
127 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
128 TYPE(section_vals_type), POINTER :: loc_print_section, loc_section, &
129 lr_section
130
131 NULLIFY (logger, lr_section, loc_section, loc_print_section, localized_wfn_control)
132 logger => cp_get_default_logger()
133 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
134 loc_section => section_vals_get_subs_vals(lr_section, "LOCALIZE")
135 loc_print_section => section_vals_get_subs_vals(lr_section, "LOCALIZE%PRINT")
136 iounit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
137 extension=".linresLog")
138 my_centers_only = .false.
139 IF (PRESENT(centers_only)) my_centers_only = centers_only
140
141 NULLIFY (mos, mo_coeff, qs_loc_env)
142 CALL get_qs_env(qs_env=qs_env, mos=mos)
143 ALLOCATE (qs_loc_env)
144 CALL qs_loc_env_create(qs_loc_env)
145 linres_control%qs_loc_env => qs_loc_env
146 CALL qs_loc_control_init(qs_loc_env, loc_section, do_homo=.true.)
147 CALL get_qs_loc_env(qs_loc_env, localized_wfn_control=localized_wfn_control)
148
149 ALLOCATE (mos_localized(nspins))
150 DO ispin = 1, nspins
151 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
152 CALL cp_fm_create(mos_localized(ispin), mo_coeff%matrix_struct)
153 CALL cp_fm_to_fm(mo_coeff, mos_localized(ispin))
154 END DO
155
156 nmoloc(1:2) = 0
157 IF (my_centers_only) THEN
158 localized_wfn_control%set_of_states = state_loc_all
159 localized_wfn_control%localization_method = do_loc_none
160 localized_wfn_control%operator_type = op_loc_berry
161 END IF
162
163 CALL qs_loc_init(qs_env, qs_loc_env, loc_section, mos_localized=mos_localized, &
164 do_homo=.true.)
165
166 ! The orbital centers are stored in linres_control%localized_wfn_control
167 DO ispin = 1, nspins
168 CALL qs_loc_driver(qs_env, qs_loc_env, loc_print_section, myspin=ispin, &
169 ext_mo_coeff=mos_localized(ispin))
170 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
171 CALL cp_fm_to_fm(mos_localized(ispin), mo_coeff)
172 END DO
173
174 CALL loc_write_restart(qs_loc_env, loc_print_section, mos, &
175 mos_localized, do_homo=.true.)
176 CALL cp_fm_release(mos_localized)
177
178 ! Write Centers and Spreads on std out
179 IF (iounit > 0) THEN
180 DO ispin = 1, nspins
181 WRITE (iounit, "(/,T2,A,I2)") &
182 "WANNIER CENTERS for spin ", ispin
183 WRITE (iounit, "(/,T18,A,3X,A)") &
184 "--------------- Centers --------------- ", &
185 "--- Spreads ---"
186 DO istate = 1, SIZE(localized_wfn_control%centers_set(ispin)%array, 2)
187 WRITE (iounit, "(T5,A6,I6,2X,3f12.6,5X,f12.6)") &
188 'state ', istate, localized_wfn_control%centers_set(ispin)%array(1:3, istate), &
189 localized_wfn_control%centers_set(ispin)%array(4, istate)
190 END DO
191 END DO
192 CALL m_flush(iounit)
193 END IF
194
195 END SUBROUTINE linres_localize
196
197! **************************************************************************************************
198!> \brief scf loop to optimize the first order wavefunctions (psi1)
199!> given a perturbation as an operator applied to the ground
200!> state orbitals (h1_psi0)
201!> psi1 is defined wrt psi0_order (can be a subset of the occupied space)
202!> The reference ground state is defined through qs_env (density and ground state MOs)
203!> psi1 is orthogonal to the occupied orbitals in the ground state MO set (qs_env%mos)
204!> \param p_env ...
205!> \param qs_env ...
206!> \param psi1 ...
207!> \param h1_psi0 ...
208!> \param psi0_order ...
209!> \param iounit ...
210!> \param should_stop ...
211!> \param silent ...
212!> \par History
213!> 07.2005 created [MI]
214!> \author MI
215! **************************************************************************************************
216 SUBROUTINE linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, iounit, &
217 should_stop, silent)
218 TYPE(qs_p_env_type) :: p_env
219 TYPE(qs_environment_type), POINTER :: qs_env
220 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: psi1, h1_psi0, psi0_order
221 INTEGER, INTENT(IN) :: iounit
222 LOGICAL, INTENT(OUT) :: should_stop
223 LOGICAL, INTENT(IN), OPTIONAL :: silent
224
225 CHARACTER(LEN=*), PARAMETER :: routinen = 'linres_solver'
226
227 INTEGER :: handle, ispin, iter, maxnmo, nao, ncol, &
228 nmo, nocc, nspins
229 LOGICAL :: my_silent, restart
230 REAL(dp) :: alpha, beta, norm_res, t1, t2
231 REAL(dp), DIMENSION(:), POINTER :: tr_pap, tr_rz0, tr_rz00, tr_rz1
232 TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
233 TYPE(cp_fm_type) :: buf
234 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: ap, chc, mo_coeff_array, p, r, z
235 TYPE(cp_fm_type), DIMENSION(:), POINTER :: sc
236 TYPE(cp_fm_type), POINTER :: mo_coeff
237 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, matrix_t
238 TYPE(dbcsr_type), POINTER :: matrix_x
239 TYPE(dft_control_type), POINTER :: dft_control
240 TYPE(linres_control_type), POINTER :: linres_control
241 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
242 TYPE(mp_para_env_type), POINTER :: para_env
243
244 CALL timeset(routinen, handle)
245
246 my_silent = .false.
247 IF (PRESENT(silent)) my_silent = silent
248
249 NULLIFY (dft_control, linres_control, matrix_s, matrix_t, matrix_ks, para_env)
250 NULLIFY (mos, tmp_fm_struct, mo_coeff)
251
252 t1 = m_walltime()
253
254 CALL get_qs_env(qs_env=qs_env, &
255 matrix_ks=matrix_ks, &
256 matrix_s=matrix_s, &
257 kinetic=matrix_t, &
258 dft_control=dft_control, &
259 linres_control=linres_control, &
260 para_env=para_env, &
261 mos=mos)
262
263 nspins = dft_control%nspins
264 CALL cp_fm_get_info(psi1(1), nrow_global=nao)
265 maxnmo = 0
266 DO ispin = 1, nspins
267 CALL cp_fm_get_info(psi1(ispin), ncol_global=ncol)
268 maxnmo = max(maxnmo, ncol)
269 END DO
270 !
271 CALL check_p_env_init(p_env, linres_control, nspins)
272 !
273 ! allocate the vectors
274 ALLOCATE (tr_pap(nspins), tr_rz0(nspins), tr_rz00(nspins), tr_rz1(nspins), &
275 r(nspins), p(nspins), z(nspins), ap(nspins))
276 !
277 DO ispin = 1, nspins
278 CALL cp_fm_create(r(ispin), psi1(ispin)%matrix_struct)
279 CALL cp_fm_create(p(ispin), psi1(ispin)%matrix_struct)
280 CALL cp_fm_create(z(ispin), psi1(ispin)%matrix_struct)
281 CALL cp_fm_create(ap(ispin), psi1(ispin)%matrix_struct)
282 END DO
283 !
284 ! build C0 occupied vectors and S*C0 matrix
285 ALLOCATE (sc(nspins), mo_coeff_array(nspins))
286 DO ispin = 1, nspins
287 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, homo=nocc)
288 NULLIFY (tmp_fm_struct)
289 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nao, &
290 ncol_global=nocc, para_env=para_env, &
291 context=mo_coeff%matrix_struct%context)
292 CALL cp_fm_create(mo_coeff_array(ispin), tmp_fm_struct)
293 CALL cp_fm_to_fm(mo_coeff, mo_coeff_array(ispin), nocc)
294 CALL cp_fm_create(sc(ispin), tmp_fm_struct)
295 CALL cp_fm_struct_release(tmp_fm_struct)
296 END DO
297 !
298 ! Allocate C0_order'*H*C0_order
299 ALLOCATE (chc(nspins))
300 DO ispin = 1, nspins
301 CALL cp_fm_get_info(psi1(ispin), ncol_global=nmo)
302 NULLIFY (tmp_fm_struct)
303 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nmo, &
304 ncol_global=nmo, para_env=para_env, &
305 context=mo_coeff%matrix_struct%context)
306 CALL cp_fm_create(chc(ispin), tmp_fm_struct, set_zero=.true.)
307 CALL cp_fm_struct_release(tmp_fm_struct)
308 END DO
309 !
310 DO ispin = 1, nspins
311 !
312 ! C0_order' * H * C0_order
313 associate(mo_coeff => psi0_order(ispin))
314 CALL cp_fm_create(buf, mo_coeff%matrix_struct)
315 CALL cp_fm_get_info(mo_coeff, ncol_global=ncol)
316 CALL cp_dbcsr_sm_fm_multiply(matrix_ks(ispin)%matrix, mo_coeff, buf, ncol)
317 CALL parallel_gemm('T', 'N', ncol, ncol, nao, -1.0_dp, mo_coeff, buf, 0.0_dp, chc(ispin))
318 CALL cp_fm_release(buf)
319 END associate
320 !
321 ! S * C0
322 CALL cp_fm_get_info(mo_coeff_array(ispin), ncol_global=ncol)
323 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, mo_coeff_array(ispin), sc(ispin), ncol)
324 END DO
325 !
326 ! header
327 IF (iounit > 0 .AND. .NOT. my_silent) THEN
328 WRITE (iounit, "(/,T3,A,T16,A,T25,A,T38,A,T52,A,T72,A,/,T3,A)") &
329 "Iteration", "Method", "Restart", "Stepsize", "Convergence", "Time", &
330 repeat("-", 78)
331 END IF
332 !
333 ! orthogonalize x with respect to the psi0
334 CALL preortho(psi1, mo_coeff_array, sc)
335 !
336 ! build the preconditioner
337 IF (linres_control%preconditioner_type /= ot_precond_none) THEN
338 IF (p_env%new_preconditioner) THEN
339 DO ispin = 1, nspins
340 IF (ASSOCIATED(matrix_t)) THEN
341 CALL make_preconditioner(p_env%preconditioner(ispin), &
342 linres_control%preconditioner_type, ot_precond_solver_default, &
343 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, matrix_t(1)%matrix, &
344 mos(ispin), linres_control%energy_gap)
345 ELSE
346 NULLIFY (matrix_x)
347 CALL make_preconditioner(p_env%preconditioner(ispin), &
348 linres_control%preconditioner_type, ot_precond_solver_default, &
349 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, matrix_x, &
350 mos(ispin), linres_control%energy_gap)
351 END IF
352 END DO
353 p_env%new_preconditioner = .false.
354 END IF
355 END IF
356 !
357 ! initialization of the linear solver
358 !
359 ! A * x0
360 CALL apply_op(qs_env, p_env, psi0_order, psi1, ap, chc)
361 !
362 !
363 ! r_0 = b - Ax0
364 DO ispin = 1, nspins
365 CALL cp_fm_to_fm(h1_psi0(ispin), r(ispin))
366 CALL cp_fm_scale_and_add(-1.0_dp, r(ispin), -1.0_dp, ap(ispin))
367 END DO
368 !
369 ! proj r
370 CALL postortho(r, mo_coeff_array, sc)
371 !
372 ! preconditioner
373 linres_control%flag = ""
374 IF (linres_control%preconditioner_type == ot_precond_none) THEN
375 !
376 ! z_0 = r_0
377 DO ispin = 1, nspins
378 CALL cp_fm_to_fm(r(ispin), z(ispin))
379 END DO
380 linres_control%flag = "CG"
381 ELSE
382 !
383 ! z_0 = M * r_0
384 DO ispin = 1, nspins
385 CALL apply_preconditioner(p_env%preconditioner(ispin), r(ispin), &
386 z(ispin))
387 END DO
388 linres_control%flag = "PCG"
389 END IF
390 !
391 DO ispin = 1, nspins
392 !
393 ! p_0 = z_0
394 CALL cp_fm_to_fm(z(ispin), p(ispin))
395 !
396 ! trace(r_0 * z_0)
397 CALL cp_fm_trace(r(ispin), z(ispin), tr_rz0(ispin))
398 END DO
399 IF (sum(tr_rz0) < 0.0_dp) cpabort("tr(r_j*z_j) < 0")
400 norm_res = abs(sum(tr_rz0))/sqrt(real(nspins*nao*maxnmo, dp))
401 !
402 alpha = 0.0_dp
403 restart = .false.
404 should_stop = .false.
405 iteration: DO iter = 1, linres_control%max_iter
406 !
407 ! check convergence
408 linres_control%converged = .false.
409 IF (norm_res < linres_control%eps) THEN
410 linres_control%converged = .true.
411 END IF
412 !
413 t2 = m_walltime()
414 IF (iter == 1 .OR. mod(iter, 1) == 0 .OR. linres_control%converged &
415 .OR. restart .OR. should_stop) THEN
416 IF (iounit > 0 .AND. .NOT. my_silent) THEN
417 WRITE (iounit, "(T5,I5,T18,A3,T28,L1,T38,1E8.2,T48,F16.10,T68,F8.2)") &
418 iter, linres_control%flag, restart, alpha, norm_res, t2 - t1
419 CALL m_flush(iounit)
420 END IF
421 END IF
422 !
423 IF (linres_control%converged) THEN
424 IF (iounit > 0) THEN
425 WRITE (iounit, "(T3,A,I4,A,T73,F8.2)") "The linear solver converged in ", &
426 iter, " iterations.", t2 - t1
427 CALL m_flush(iounit)
428 END IF
429 EXIT iteration
430 ELSE IF (should_stop) THEN
431 IF (iounit > 0) THEN
432 WRITE (iounit, "(T3,A,I4,A)") "The linear solver did NOT converge! External stop"
433 CALL m_flush(iounit)
434 END IF
435 EXIT iteration
436 END IF
437 !
438 ! Max number of iteration reached
439 IF (iter == linres_control%max_iter) THEN
440 IF (iounit > 0) THEN
441 CALL cp_warn(__location__, &
442 "The linear solver didn't converge! Maximum number of iterations reached.")
443 CALL m_flush(iounit)
444 END IF
445 linres_control%converged = .false.
446 END IF
447 !
448 ! Apply the operators that do not depend on the perturbation
449 CALL apply_op(qs_env, p_env, psi0_order, p, ap, chc)
450 !
451 ! proj Ap onto the virtual subspace
452 CALL postortho(ap, mo_coeff_array, sc)
453 !
454 DO ispin = 1, nspins
455 !
456 ! tr(Ap_j*p_j)
457 CALL cp_fm_trace(ap(ispin), p(ispin), tr_pap(ispin))
458 END DO
459 !
460 ! alpha = tr(r_j*z_j) / tr(Ap_j*p_j)
461 IF (sum(tr_pap) < 1.0e-10_dp) THEN
462 alpha = 1.0_dp
463 ELSE
464 alpha = sum(tr_rz0)/sum(tr_pap)
465 END IF
466 DO ispin = 1, nspins
467 !
468 ! x_j+1 = x_j + alpha * p_j
469 CALL cp_fm_scale_and_add(1.0_dp, psi1(ispin), alpha, p(ispin))
470 END DO
471 !
472 ! need to recompute the residue
473 restart = .false.
474 IF (mod(iter, linres_control%restart_every) == 0) THEN
475 !
476 ! r_j+1 = b - A * x_j+1
477 CALL apply_op(qs_env, p_env, psi0_order, psi1, ap, chc)
478 !
479 DO ispin = 1, nspins
480 CALL cp_fm_to_fm(h1_psi0(ispin), r(ispin))
481 CALL cp_fm_scale_and_add(-1.0_dp, r(ispin), -1.0_dp, ap(ispin))
482 END DO
483 CALL postortho(r, mo_coeff_array, sc)
484 !
485 restart = .true.
486 ELSE
487 ! proj Ap onto the virtual subspace
488 CALL postortho(ap, mo_coeff_array, sc)
489 !
490 ! r_j+1 = r_j - alpha * Ap_j
491 DO ispin = 1, nspins
492 CALL cp_fm_scale_and_add(1.0_dp, r(ispin), -alpha, ap(ispin))
493 END DO
494 restart = .false.
495 END IF
496 !
497 ! preconditioner
498 linres_control%flag = ""
499 IF (linres_control%preconditioner_type == ot_precond_none) THEN
500 !
501 ! z_j+1 = r_j+1
502 DO ispin = 1, nspins
503 CALL cp_fm_to_fm(r(ispin), z(ispin))
504 END DO
505 linres_control%flag = "CG"
506 ELSE
507 !
508 ! z_j+1 = M * r_j+1
509 DO ispin = 1, nspins
510 CALL apply_preconditioner(p_env%preconditioner(ispin), r(ispin), &
511 z(ispin))
512 END DO
513 linres_control%flag = "PCG"
514 END IF
515 !
516 DO ispin = 1, nspins
517 !
518 ! tr(r_j+1*z_j+1)
519 CALL cp_fm_trace(r(ispin), z(ispin), tr_rz1(ispin))
520 END DO
521 IF (sum(tr_rz1) < 0.0_dp) cpabort("tr(r_j+1*z_j+1) < 0")
522 norm_res = sum(tr_rz1)/sqrt(real(nspins*nao*maxnmo, dp))
523 !
524 ! beta = tr(r_j+1*z_j+1) / tr(r_j*z_j)
525 IF (sum(tr_rz0) < 1.0e-10_dp) THEN
526 beta = 0.0_dp
527 ELSE
528 beta = sum(tr_rz1)/sum(tr_rz0)
529 END IF
530 DO ispin = 1, nspins
531 !
532 ! p_j+1 = z_j+1 + beta * p_j
533 CALL cp_fm_scale_and_add(beta, p(ispin), 1.0_dp, z(ispin))
534 tr_rz00(ispin) = tr_rz0(ispin)
535 tr_rz0(ispin) = tr_rz1(ispin)
536 END DO
537 !
538 ! Can we exit the SCF loop?
539 CALL external_control(should_stop, "LINRES", target_time=qs_env%target_time, &
540 start_time=qs_env%start_time)
541
542 END DO iteration
543 !
544 ! proj psi1
545 CALL preortho(psi1, mo_coeff_array, sc)
546 !
547 !
548 ! clean up
549 CALL cp_fm_release(r)
550 CALL cp_fm_release(p)
551 CALL cp_fm_release(z)
552 CALL cp_fm_release(ap)
553 !
554 CALL cp_fm_release(mo_coeff_array)
555 CALL cp_fm_release(sc)
556 CALL cp_fm_release(chc)
557 !
558 DEALLOCATE (tr_pap, tr_rz0, tr_rz00, tr_rz1)
559 !
560 CALL timestop(handle)
561 !
562 END SUBROUTINE linres_solver
563
564! **************************************************************************************************
565!> \brief ...
566!> \param qs_env ...
567!> \param p_env ...
568!> \param c0 ...
569!> \param v ...
570!> \param Av ...
571!> \param chc ...
572! **************************************************************************************************
573 SUBROUTINE apply_op(qs_env, p_env, c0, v, Av, chc)
574 !
575 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
576 TYPE(qs_p_env_type) :: p_env
577 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: c0, v
578 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: av
579 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: chc
580
581 CHARACTER(LEN=*), PARAMETER :: routinen = 'apply_op'
582
583 INTEGER :: handle, ispin, nc1, nc2, nc3, nc4, nr1, &
584 nr2, nr3, nr4, nspins
585 REAL(dp) :: chksum
586 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
587 TYPE(dft_control_type), POINTER :: dft_control
588 TYPE(linres_control_type), POINTER :: linres_control
589 TYPE(qs_rho_type), POINTER :: rho
590
591 CALL timeset(routinen, handle)
592
593 NULLIFY (dft_control, matrix_ks, matrix_s, linres_control)
594 CALL get_qs_env(qs_env=qs_env, &
595 matrix_ks=matrix_ks, &
596 matrix_s=matrix_s, &
597 dft_control=dft_control, &
598 linres_control=linres_control)
599
600 nspins = dft_control%nspins
601
602 DO ispin = 1, nspins
603 !c0, v, Av, chc
604 CALL cp_fm_get_info(c0(ispin), ncol_global=nc1, nrow_global=nr1)
605 CALL cp_fm_get_info(v(ispin), ncol_global=nc2, nrow_global=nr2)
606 CALL cp_fm_get_info(av(ispin), ncol_global=nc3, nrow_global=nr3)
607 CALL cp_fm_get_info(chc(ispin), ncol_global=nc4, nrow_global=nr4)
608 IF (.NOT. (nc1 == nc2 .AND. nr1 == nr2 .AND. nc1 == nc3 .AND. nr1 == nr3 &
609 .AND. nc4 == nr4 .AND. nc1 <= nc4)) THEN
610 CALL cp_abort(__location__, &
611 "Number of vectors inconsistent or CHC matrix too small")
612 END IF
613 END DO
614
615 ! apply the uncoupled operator
616 DO ispin = 1, nspins
617 CALL apply_op_1(v(ispin), av(ispin), matrix_ks(ispin)%matrix, &
618 matrix_s(1)%matrix, chc(ispin))
619 END DO
620
621 IF (linres_control%do_kernel) THEN
622
623 ! build DM, refill p1, build_dm_response keeps sparse structure
624 DO ispin = 1, nspins
625 CALL dbcsr_copy(p_env%p1(ispin)%matrix, matrix_s(1)%matrix)
626 END DO
627 CALL build_dm_response(c0, v, p_env%p1)
628
629 chksum = 0.0_dp
630 DO ispin = 1, nspins
631 chksum = chksum + dbcsr_checksum(p_env%p1(ispin)%matrix)
632 END DO
633
634 ! skip the kernel if the DM is very small
635 IF (chksum > 1.0e-14_dp) THEN
636
637 CALL p_env_check_i_alloc(p_env, qs_env)
638
639 CALL p_env_update_rho(p_env, qs_env)
640
641 CALL get_qs_env(qs_env, rho=rho) ! that could be called before
642 CALL qs_rho_update_rho(rho, qs_env=qs_env) ! that could be called before
643 IF (dft_control%qs_control%gapw) THEN
644 CALL prepare_gapw_den(qs_env)
645 ELSEIF (dft_control%qs_control%gapw_xc) THEN
646 CALL prepare_gapw_den(qs_env, do_rho0=.false.)
647 END IF
648
649 DO ispin = 1, nspins
650 CALL dbcsr_set(p_env%kpp1(ispin)%matrix, 0.0_dp)
651 IF (ASSOCIATED(p_env%kpp1_admm)) CALL dbcsr_set(p_env%kpp1_admm(ispin)%matrix, 0.0_dp)
652 END DO
653
654 CALL apply_op_2(qs_env, p_env, c0, av)
655
656 END IF
657
658 END IF
659
660 CALL timestop(handle)
661
662 END SUBROUTINE apply_op
663
664! **************************************************************************************************
665!> \brief ...
666!> \param v ...
667!> \param Av ...
668!> \param matrix_ks ...
669!> \param matrix_s ...
670!> \param chc ...
671! **************************************************************************************************
672 SUBROUTINE apply_op_1(v, Av, matrix_ks, matrix_s, chc)
673 !
674 TYPE(cp_fm_type), INTENT(IN) :: v
675 TYPE(cp_fm_type), INTENT(INOUT) :: av
676 TYPE(dbcsr_type), INTENT(IN) :: matrix_ks, matrix_s
677 TYPE(cp_fm_type), INTENT(IN) :: chc
678
679 CHARACTER(LEN=*), PARAMETER :: routinen = 'apply_op_1'
680
681 INTEGER :: handle, ncol, nrow
682 TYPE(cp_fm_type) :: buf
683
684 CALL timeset(routinen, handle)
685 !
686 CALL cp_fm_create(buf, v%matrix_struct)
687 !
688 CALL cp_fm_get_info(v, ncol_global=ncol, nrow_global=nrow)
689 ! H * v
690 CALL cp_dbcsr_sm_fm_multiply(matrix_ks, v, av, ncol)
691 ! v * e (chc already multiplied by -1)
692 CALL parallel_gemm('N', 'N', nrow, ncol, ncol, 1.0_dp, v, chc, 0.0_dp, buf)
693 ! S * ve
694 CALL cp_dbcsr_sm_fm_multiply(matrix_s, buf, av, ncol, alpha=1.0_dp, beta=1.0_dp)
695 !Results is H*C1 - S*<iHj>*C1
696 !
697 CALL cp_fm_release(buf)
698 !
699 CALL timestop(handle)
700 !
701 END SUBROUTINE apply_op_1
702
703!MERGE
704! **************************************************************************************************
705!> \brief ...
706!> \param v ...
707!> \param psi0 ...
708!> \param S_psi0 ...
709! **************************************************************************************************
710 SUBROUTINE preortho(v, psi0, S_psi0)
711 !v = (I-PS)v
712 !
713 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: v, psi0, s_psi0
714
715 CHARACTER(LEN=*), PARAMETER :: routinen = 'preortho'
716
717 INTEGER :: handle, ispin, mp, mt, mv, np, nspins, &
718 nt, nv
719 TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
720 TYPE(cp_fm_type) :: buf
721
722 CALL timeset(routinen, handle)
723 !
724 NULLIFY (tmp_fm_struct)
725 !
726 nspins = SIZE(v, 1)
727 !
728 DO ispin = 1, nspins
729 CALL cp_fm_get_info(v(ispin), ncol_global=mv, nrow_global=nv)
730 CALL cp_fm_get_info(psi0(ispin), ncol_global=mp, nrow_global=np)
731 !
732 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nv, ncol_global=mp, &
733 para_env=v(ispin)%matrix_struct%para_env, &
734 context=v(ispin)%matrix_struct%context)
735 CALL cp_fm_create(buf, tmp_fm_struct)
736 CALL cp_fm_struct_release(tmp_fm_struct)
737 !
738 CALL cp_fm_get_info(buf, ncol_global=mt, nrow_global=nt)
739 cpassert(nv == np)
740 cpassert(mt >= mv)
741 cpassert(mt >= mp)
742 cpassert(nt == nv)
743 !
744 ! buf = v' * S_psi0
745 CALL parallel_gemm('T', 'N', mv, mp, nv, 1.0_dp, v(ispin), s_psi0(ispin), 0.0_dp, buf)
746 ! v = v - psi0 * buf'
747 CALL parallel_gemm('N', 'T', nv, mv, mp, -1.0_dp, psi0(ispin), buf, 1.0_dp, v(ispin))
748 !
749 CALL cp_fm_release(buf)
750 END DO
751 !
752 CALL timestop(handle)
753 !
754 END SUBROUTINE preortho
755
756! **************************************************************************************************
757!> \brief projects first index of v onto the virtual subspace
758!> \param v matrix to be projected
759!> \param psi0 matrix with occupied orbitals
760!> \param S_psi0 matrix containing product of metric and occupied orbitals
761! **************************************************************************************************
762 SUBROUTINE postortho(v, psi0, S_psi0)
763 !v = (I-SP)v
764 !
765 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: v, psi0, s_psi0
766
767 CHARACTER(LEN=*), PARAMETER :: routinen = 'postortho'
768
769 INTEGER :: handle, ispin, mp, mt, mv, np, nspins, &
770 nt, nv
771 TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
772 TYPE(cp_fm_type) :: buf
773
774 CALL timeset(routinen, handle)
775 !
776 NULLIFY (tmp_fm_struct)
777 !
778 nspins = SIZE(v, 1)
779 !
780 DO ispin = 1, nspins
781 CALL cp_fm_get_info(v(ispin), ncol_global=mv, nrow_global=nv)
782 CALL cp_fm_get_info(psi0(ispin), ncol_global=mp, nrow_global=np)
783 !
784 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nv, ncol_global=mp, &
785 para_env=v(ispin)%matrix_struct%para_env, &
786 context=v(ispin)%matrix_struct%context)
787 CALL cp_fm_create(buf, tmp_fm_struct)
788 CALL cp_fm_struct_release(tmp_fm_struct)
789 !
790 CALL cp_fm_get_info(buf, ncol_global=mt, nrow_global=nt)
791 cpassert(nv == np)
792 cpassert(mt >= mv)
793 cpassert(mt >= mp)
794 cpassert(nt == nv)
795 !
796 ! buf = v' * psi0
797 CALL parallel_gemm('T', 'N', mv, mp, nv, 1.0_dp, v(ispin), psi0(ispin), 0.0_dp, buf)
798 ! v = v - S_psi0 * buf'
799 CALL parallel_gemm('N', 'T', nv, mv, mp, -1.0_dp, s_psi0(ispin), buf, 1.0_dp, v(ispin))
800 !
801 CALL cp_fm_release(buf)
802 END DO
803 !
804 CALL timestop(handle)
805 !
806 END SUBROUTINE postortho
807
808! **************************************************************************************************
809!> \brief ...
810!> \param qs_env ...
811!> \param linres_section ...
812!> \param vec ...
813!> \param ivec ...
814!> \param tag ...
815!> \param ind ...
816! **************************************************************************************************
817 SUBROUTINE linres_write_restart(qs_env, linres_section, vec, ivec, tag, ind)
818 TYPE(qs_environment_type), POINTER :: qs_env
819 TYPE(section_vals_type), POINTER :: linres_section
820 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: vec
821 INTEGER, INTENT(IN) :: ivec
822 CHARACTER(LEN=*) :: tag
823 INTEGER, INTENT(IN), OPTIONAL :: ind
824
825 CHARACTER(LEN=*), PARAMETER :: routinen = 'linres_write_restart'
826
827 CHARACTER(LEN=default_path_length) :: filename
828 CHARACTER(LEN=default_string_length) :: my_middle, my_pos, my_status
829 INTEGER :: handle, i, i_block, ia, ie, iounit, &
830 ispin, j, max_block, nao, nmo, nspins, &
831 rst_unit
832 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer
833 TYPE(cp_fm_type), POINTER :: mo_coeff
834 TYPE(cp_logger_type), POINTER :: logger
835 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
836 TYPE(mp_para_env_type), POINTER :: para_env
837 TYPE(section_vals_type), POINTER :: print_key
838
839 NULLIFY (logger, mo_coeff, mos, para_env, print_key, vecbuffer)
840
841 CALL timeset(routinen, handle)
842
843 logger => cp_get_default_logger()
844
845 IF (btest(cp_print_key_should_output(logger%iter_info, linres_section, "PRINT%RESTART", &
846 used_print_key=print_key), &
847 cp_p_file)) THEN
848
849 iounit = cp_print_key_unit_nr(logger, linres_section, &
850 "PRINT%PROGRAM_RUN_INFO", extension=".Log")
851
852 CALL get_qs_env(qs_env=qs_env, &
853 mos=mos, &
854 para_env=para_env)
855
856 nspins = SIZE(mos)
857
858 my_status = "REPLACE"
859 my_pos = "REWIND"
860 CALL xstring(tag, ia, ie)
861 IF (PRESENT(ind)) THEN
862 my_middle = "RESTART-"//tag(ia:ie)//trim(adjustl(cp_to_string(ivec)))
863 ELSE
864 my_middle = "RESTART-"//tag(ia:ie)
865 IF (ivec > 1) THEN
866 my_status = "OLD"
867 my_pos = "APPEND"
868 END IF
869 END IF
870 rst_unit = cp_print_key_unit_nr(logger, linres_section, "PRINT%RESTART", &
871 extension=".lr", middle_name=trim(my_middle), file_status=trim(my_status), &
872 file_position=trim(my_pos), file_action="WRITE", file_form="UNFORMATTED")
873
874 filename = cp_print_key_generate_filename(logger, print_key, &
875 extension=".lr", middle_name=trim(my_middle), my_local=.false.)
876
877 IF (iounit > 0) THEN
878 WRITE (unit=iounit, fmt="(T2,A)") &
879 "LINRES| Writing response functions to the restart file <"//trim(adjustl(filename))//">"
880 END IF
881
882 !
883 ! write data to file
884 ! use the scalapack block size as a default for buffering columns
885 CALL get_mo_set(mos(1), mo_coeff=mo_coeff)
886 CALL cp_fm_get_info(mo_coeff, nrow_global=nao, ncol_block=max_block)
887 ALLOCATE (vecbuffer(nao, max_block))
888
889 IF (PRESENT(ind)) THEN
890 IF (rst_unit > 0) WRITE (rst_unit) ind, ivec, nspins, nao
891 ELSE
892 IF (rst_unit > 0) WRITE (rst_unit) ivec, nspins, nao
893 END IF
894
895 DO ispin = 1, nspins
896 CALL cp_fm_get_info(vec(ispin), ncol_global=nmo)
897
898 IF (rst_unit > 0) WRITE (rst_unit) nmo
899
900 DO i = 1, nmo, max(max_block, 1)
901 i_block = min(max_block, nmo - i + 1)
902 CALL cp_fm_get_submatrix(vec(ispin), vecbuffer, 1, i, nao, i_block)
903 ! doing this in one write would increase efficiency, but breaks RESTART compatibility.
904 ! to old ones, and in cases where max_block is different between runs, as might happen during
905 ! restarts with a different number of CPUs
906 DO j = 1, i_block
907 IF (rst_unit > 0) WRITE (rst_unit) vecbuffer(1:nao, j)
908 END DO
909 END DO
910 END DO
911
912 DEALLOCATE (vecbuffer)
913
914 CALL cp_print_key_finished_output(rst_unit, logger, linres_section, &
915 "PRINT%RESTART")
916 END IF
917
918 CALL timestop(handle)
919
920 END SUBROUTINE linres_write_restart
921
922! **************************************************************************************************
923!> \brief ...
924!> \param qs_env ...
925!> \param linres_section ...
926!> \param vec ...
927!> \param ivec ...
928!> \param tag ...
929!> \param ind ...
930! **************************************************************************************************
931 SUBROUTINE linres_read_restart(qs_env, linres_section, vec, ivec, tag, ind)
932 TYPE(qs_environment_type), POINTER :: qs_env
933 TYPE(section_vals_type), POINTER :: linres_section
934 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: vec
935 INTEGER, INTENT(IN) :: ivec
936 CHARACTER(LEN=*) :: tag
937 INTEGER, INTENT(INOUT), OPTIONAL :: ind
938
939 CHARACTER(LEN=*), PARAMETER :: routinen = 'linres_read_restart'
940
941 CHARACTER(LEN=default_path_length) :: filename
942 CHARACTER(LEN=default_string_length) :: my_middle
943 INTEGER :: handle, i, i_block, ia, ie, iostat, iounit, ispin, iv, iv1, ivec_tmp, j, &
944 max_block, n_rep_val, nao, nao_tmp, nmo, nmo_tmp, nspins, nspins_tmp, rst_unit
945 LOGICAL :: file_exists
946 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer
947 TYPE(cp_fm_type), POINTER :: mo_coeff
948 TYPE(cp_logger_type), POINTER :: logger
949 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
950 TYPE(mp_para_env_type), POINTER :: para_env
951 TYPE(section_vals_type), POINTER :: print_key
952
953 file_exists = .false.
954
955 CALL timeset(routinen, handle)
956
957 NULLIFY (mos, para_env, logger, print_key, vecbuffer)
958 logger => cp_get_default_logger()
959
960 iounit = cp_print_key_unit_nr(logger, linres_section, &
961 "PRINT%PROGRAM_RUN_INFO", extension=".Log")
962
963 CALL get_qs_env(qs_env=qs_env, &
964 para_env=para_env, &
965 mos=mos)
966
967 nspins = SIZE(mos)
968
969 rst_unit = -1
970 IF (para_env%is_source()) THEN
971 CALL section_vals_val_get(linres_section, "WFN_RESTART_FILE_NAME", &
972 n_rep_val=n_rep_val)
973
974 CALL xstring(tag, ia, ie)
975 IF (PRESENT(ind)) THEN
976 my_middle = "RESTART-"//tag(ia:ie)//trim(adjustl(cp_to_string(ivec)))
977 ELSE
978 my_middle = "RESTART-"//tag(ia:ie)
979 END IF
980
981 IF (n_rep_val > 0) THEN
982 CALL section_vals_val_get(linres_section, "WFN_RESTART_FILE_NAME", c_val=filename)
983 CALL xstring(filename, ia, ie)
984 filename = filename(ia:ie)//trim(my_middle)//".lr"
985 ELSE
986 ! try to read from the filename that is generated automatically from the printkey
987 print_key => section_vals_get_subs_vals(linres_section, "PRINT%RESTART")
988 filename = cp_print_key_generate_filename(logger, print_key, &
989 extension=".lr", middle_name=trim(my_middle), my_local=.false.)
990 END IF
991 INQUIRE (file=filename, exist=file_exists)
992 !
993 ! open file
994 IF (file_exists) THEN
995 CALL open_file(file_name=trim(filename), &
996 file_action="READ", &
997 file_form="UNFORMATTED", &
998 file_position="REWIND", &
999 file_status="OLD", &
1000 unit_number=rst_unit)
1001
1002 IF (iounit > 0) WRITE (iounit, "(T2,A)") &
1003 "LINRES| Reading response wavefunctions from the restart file <"//trim(adjustl(filename))//">"
1004 ELSE
1005 IF (iounit > 0) WRITE (iounit, "(T2,A)") &
1006 "LINRES| Restart file <"//trim(adjustl(filename))//"> not found"
1007 END IF
1008 END IF
1009
1010 CALL para_env%bcast(file_exists)
1011
1012 IF (file_exists) THEN
1013
1014 CALL get_mo_set(mos(1), mo_coeff=mo_coeff)
1015 CALL cp_fm_get_info(mo_coeff, nrow_global=nao, ncol_block=max_block)
1016
1017 ALLOCATE (vecbuffer(nao, max_block))
1018 !
1019 ! read headers
1020 IF (PRESENT(ind)) THEN
1021 iv1 = ivec
1022 ELSE
1023 iv1 = 1
1024 END IF
1025 DO iv = iv1, ivec
1026
1027 IF (PRESENT(ind)) THEN
1028 IF (rst_unit > 0) READ (rst_unit, iostat=iostat) ind, ivec_tmp, nspins_tmp, nao_tmp
1029 CALL para_env%bcast(iostat)
1030 CALL para_env%bcast(ind)
1031 ELSE
1032 IF (rst_unit > 0) READ (rst_unit, iostat=iostat) ivec_tmp, nspins_tmp, nao_tmp
1033 CALL para_env%bcast(iostat)
1034 END IF
1035
1036 IF (iostat /= 0) EXIT
1037 CALL para_env%bcast(ivec_tmp)
1038 CALL para_env%bcast(nspins_tmp)
1039 CALL para_env%bcast(nao_tmp)
1040
1041 ! check that the number nao, nmo and nspins are
1042 ! the same as in the current mos
1043 IF (nspins_tmp /= nspins) cpabort("nspins not consistent")
1044 IF (nao_tmp /= nao) cpabort("nao not consistent")
1045 !
1046 DO ispin = 1, nspins
1047 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
1048 CALL cp_fm_get_info(mo_coeff, ncol_global=nmo)
1049 !
1050 IF (rst_unit > 0) READ (rst_unit) nmo_tmp
1051 CALL para_env%bcast(nmo_tmp)
1052 IF (nmo_tmp /= nmo) cpabort("nmo not consistent")
1053 !
1054 ! read the response
1055 DO i = 1, nmo, max(max_block, 1)
1056 i_block = min(max_block, nmo - i + 1)
1057 DO j = 1, i_block
1058 IF (rst_unit > 0) READ (rst_unit) vecbuffer(1:nao, j)
1059 END DO
1060 IF (iv == ivec_tmp) THEN
1061 CALL para_env%bcast(vecbuffer)
1062 CALL cp_fm_set_submatrix(vec(ispin), vecbuffer, 1, i, nao, i_block)
1063 END IF
1064 END DO
1065 END DO
1066 IF (ivec == ivec_tmp) EXIT
1067 END DO
1068
1069 IF (iostat /= 0) THEN
1070 IF (iounit > 0) WRITE (iounit, "(T2,A)") &
1071 "LINRES| Restart file <"//trim(adjustl(filename))//"> not found"
1072 END IF
1073
1074 DEALLOCATE (vecbuffer)
1075
1076 END IF
1077
1078 IF (para_env%is_source()) THEN
1079 IF (file_exists) CALL close_file(unit_number=rst_unit)
1080 END IF
1081
1082 CALL timestop(handle)
1083
1084 END SUBROUTINE linres_read_restart
1085
1086! **************************************************************************************************
1087!> \brief ...
1088!> \param p_env ...
1089!> \param linres_control ...
1090!> \param nspins ...
1091! **************************************************************************************************
1092 SUBROUTINE check_p_env_init(p_env, linres_control, nspins)
1093 !
1094 TYPE(qs_p_env_type) :: p_env
1095 TYPE(linres_control_type), INTENT(IN) :: linres_control
1096 INTEGER, INTENT(IN) :: nspins
1097
1098 INTEGER :: ispin, ncol, nrow
1099
1100 IF (linres_control%preconditioner_type /= ot_precond_none) THEN
1101 cpassert(ASSOCIATED(p_env%preconditioner))
1102 DO ispin = 1, nspins
1103 CALL cp_fm_get_info(p_env%PS_psi0(ispin), nrow_global=nrow, ncol_global=ncol)
1104 cpassert(nrow == p_env%n_ao(ispin))
1105 cpassert(ncol == p_env%n_mo(ispin))
1106 END DO
1107 END IF
1108
1109 END SUBROUTINE check_p_env_init
1110
1111END MODULE qs_linres_methods
cp_fm_basic_linalg::cp_fm_trace
Definition cp_fm_basic_linalg.F:75
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:89
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:84
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
preconditioner::apply_preconditioner
Definition preconditioner.F:68
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_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1194
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_checksum
real(kind=dp) function, public dbcsr_checksum(matrix, pos)
Calculates the checksum of a DBCSR matrix.
Definition cp_dbcsr_contrib.F:628
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_external_control
Routines to handle the external control of CP2K.
Definition cp_external_control.F:15
cp_external_control::external_control
subroutine, public external_control(should_stop, flag, globenv, target_time, start_time, force_check)
External manipulations during a run : when the <PROJECT_NAME>.EXIT_$runtype command is sent the progr...
Definition cp_external_control.F:90
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition cp_files.F:311
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition cp_files.F:122
cp_fm_basic_linalg
Basic linear algebra operations for full matrices.
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_scale_and_add
subroutine, public cp_fm_scale_and_add(alpha, matrix_a, beta, matrix_b)
calc A <- alpha*A + beta*B optimized for alpha == 1.0 (just add beta*B) and beta == 0....
Definition cp_fm_basic_linalg.F:167
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_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1087
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:169
cp_fm_types::cp_fm_set_submatrix
subroutine, public cp_fm_set_submatrix(fm, new_values, start_row, start_col, n_rows, n_cols, alpha, beta, transpose)
sets a submatrix of a full matrix fm(start_row:start_row+n_rows,start_col:start_col+n_cols) = alpha*o...
Definition cp_fm_types.F:789
cp_fm_types::cp_fm_get_submatrix
subroutine, public cp_fm_get_submatrix(fm, target_m, start_row, start_col, n_rows, n_cols, transpose)
gets a submatrix of a full matrix op(target_m)(1:n_rows,1:n_cols) =fm(start_row:start_row+n_rows,...
Definition cp_fm_types.F:972
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_generate_filename
character(len=default_path_length) function, public cp_print_key_generate_filename(logger, print_key, middle_name, extension, my_local)
Utility function that returns a unit number to write the print key. Might open a file with a unique f...
Definition cp_output_handling.F:754
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
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::state_loc_all
integer, parameter, public state_loc_all
Definition input_constants.F:470
input_constants::do_loc_none
integer, parameter, public do_loc_none
Definition input_constants.F:455
input_constants::op_loc_berry
integer, parameter, public op_loc_berry
Definition input_constants.F:470
input_constants::ot_precond_solver_default
integer, parameter, public ot_precond_solver_default
Definition input_constants.F:524
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:517
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
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:136
machine::m_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition machine.F:153
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::make_preconditioner
subroutine, public make_preconditioner(preconditioner_env, precon_type, solver_type, matrix_h, matrix_s, matrix_t, mo_set, energy_gap, convert_precond_to_dbcsr, chol_type)
...
Definition preconditioner.F:104
qs_2nd_kernel_ao
Routines to calculate 2nd order kernels from a given response density in ao basis linear response scf...
Definition qs_2nd_kernel_ao.F:15
qs_2nd_kernel_ao::build_dm_response
subroutine, public build_dm_response(c0, c1, dm)
This routine builds response density in dbcsr format.
Definition qs_2nd_kernel_ao.F:81
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:528
qs_gapw_densities
Definition qs_gapw_densities.F:9
qs_gapw_densities::prepare_gapw_den
subroutine, public prepare_gapw_den(qs_env, local_rho_set, do_rho0, kind_set_external, pw_env_sub)
...
Definition qs_gapw_densities.F:57
qs_linres_kernel
linres kernel functions
Definition qs_linres_kernel.F:14
qs_linres_kernel::apply_op_2
subroutine, public apply_op_2(qs_env, p_env, c0, av)
...
Definition qs_linres_kernel.F:133
qs_linres_methods
localize wavefunctions linear response scf
Definition qs_linres_methods.F:15
qs_linres_methods::linres_solver
subroutine, public linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, iounit, should_stop, silent)
scf loop to optimize the first order wavefunctions (psi1) given a perturbation as an operator applied...
Definition qs_linres_methods.F:218
qs_linres_methods::linres_write_restart
subroutine, public linres_write_restart(qs_env, linres_section, vec, ivec, tag, ind)
...
Definition qs_linres_methods.F:818
qs_linres_methods::linres_read_restart
subroutine, public linres_read_restart(qs_env, linres_section, vec, ivec, tag, ind)
...
Definition qs_linres_methods.F:932
qs_linres_methods::linres_localize
subroutine, public linres_localize(qs_env, linres_control, nspins, centers_only)
Find the centers and spreads of the wfn, if required apply a localization algorithm.
Definition qs_linres_methods.F:114
qs_linres_types
Type definitiona for linear response calculations.
Definition qs_linres_types.F:12
qs_loc_main
Driver for the localization that should be general for all the methods available and all the definiti...
Definition qs_loc_main.F:22
qs_loc_main::qs_loc_driver
subroutine, public qs_loc_driver(qs_env, qs_loc_env, print_loc_section, myspin, ext_mo_coeff)
set up the calculation of localized orbitals
Definition qs_loc_main.F:96
qs_loc_types
New version of the module for the localization of the molecular orbitals This should be able to use d...
Definition qs_loc_types.F:25
qs_loc_types::get_qs_loc_env
subroutine, public get_qs_loc_env(qs_loc_env, cell, local_molecules, localized_wfn_control, moloc_coeff, op_sm_set, op_fm_set, para_env, particle_set, weights, dim_op)
...
Definition qs_loc_types.F:317
qs_loc_types::qs_loc_env_create
subroutine, public qs_loc_env_create(qs_loc_env)
...
Definition qs_loc_types.F:166
qs_loc_utils
Some utilities for the construction of the localization environment.
Definition qs_loc_utils.F:13
qs_loc_utils::loc_write_restart
subroutine, public loc_write_restart(qs_loc_env, section, mo_array, coeff_localized, do_homo, evals, do_mixed)
...
Definition qs_loc_utils.F:701
qs_loc_utils::qs_loc_control_init
subroutine, public qs_loc_control_init(qs_loc_env, loc_section, do_homo, do_mixed, do_xas, nloc_xas, spin_xas)
initializes everything needed for localization of the HOMOs
Definition qs_loc_utils.F:1006
qs_loc_utils::qs_loc_init
subroutine, public qs_loc_init(qs_env, qs_loc_env, localize_section, mos_localized, do_homo, do_mo_cubes, mo_loc_history, evals, tot_zeff_corr, do_mixed)
initializes everything needed for localization of the molecular orbitals
Definition qs_loc_utils.F:1050
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:399
qs_p_env_methods
Utility functions for the perturbation calculations.
Definition qs_p_env_methods.F:16
qs_p_env_methods::p_env_update_rho
subroutine, public p_env_update_rho(p_env, qs_env)
...
Definition qs_p_env_methods.F:395
qs_p_env_methods::p_env_check_i_alloc
subroutine, public p_env_check_i_alloc(p_env, qs_env)
checks that the intenal storage is allocated, and allocs it if needed
Definition qs_p_env_methods.F:314
qs_p_env_types
basis types for the calculation of the perturbation of density theory.
Definition qs_p_env_types.F:14
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_update_rho
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
Definition qs_rho_methods.F:378
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::xstring
elemental subroutine, public xstring(string, ia, ib)
...
Definition string_utilities.F:3382
cp_control_types::dft_control_type
Definition cp_control_types.F:628
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:115
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:729
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_linres_types::linres_control_type
General settings for linear response calculations.
Definition qs_linres_types.F:53
qs_loc_types::localized_wfn_control_type
A type that holds controlling information for the calculation of the spread of wfn and the optimizati...
Definition qs_loc_types.F:121
qs_loc_types::qs_loc_env_type
contains all the info needed by quickstep to calculate the spread of a selected set of orbitals and i...
Definition qs_loc_types.F:80
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
qs_p_env_types::qs_p_env_type
Represent a qs system that is perturbed. Can calculate the linear operator and the rhs of the system ...
Definition qs_p_env_types.F:58
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