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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 2000-2025 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!> \par History
212!> 07.2005 created [MI]
213!> \author MI
214! **************************************************************************************************
215 SUBROUTINE linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, iounit, should_stop)
216 TYPE(qs_p_env_type) :: p_env
217 TYPE(qs_environment_type), POINTER :: qs_env
218 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: psi1, h1_psi0, psi0_order
219 INTEGER, INTENT(IN) :: iounit
220 LOGICAL, INTENT(OUT) :: should_stop
221
222 CHARACTER(LEN=*), PARAMETER :: routinen = 'linres_solver'
223
224 INTEGER :: handle, ispin, iter, maxnmo, nao, ncol, &
225 nmo, nocc, nspins
226 LOGICAL :: restart
227 REAL(dp) :: alpha, beta, norm_res, t1, t2
228 REAL(dp), DIMENSION(:), POINTER :: tr_pap, tr_rz0, tr_rz00, tr_rz1
229 TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
230 TYPE(cp_fm_type) :: buf
231 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: ap, chc, mo_coeff_array, p, r, z
232 TYPE(cp_fm_type), DIMENSION(:), POINTER :: sc
233 TYPE(cp_fm_type), POINTER :: mo_coeff
234 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, matrix_t
235 TYPE(dbcsr_type), POINTER :: matrix_x
236 TYPE(dft_control_type), POINTER :: dft_control
237 TYPE(linres_control_type), POINTER :: linres_control
238 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
239 TYPE(mp_para_env_type), POINTER :: para_env
240
241 CALL timeset(routinen, handle)
242
243 NULLIFY (dft_control, linres_control, matrix_s, matrix_t, matrix_ks, para_env)
244 NULLIFY (mos, tmp_fm_struct, mo_coeff)
245
246 t1 = m_walltime()
247
248 CALL get_qs_env(qs_env=qs_env, &
249 matrix_ks=matrix_ks, &
250 matrix_s=matrix_s, &
251 kinetic=matrix_t, &
252 dft_control=dft_control, &
253 linres_control=linres_control, &
254 para_env=para_env, &
255 mos=mos)
256
257 nspins = dft_control%nspins
258 CALL cp_fm_get_info(psi1(1), nrow_global=nao)
259 maxnmo = 0
260 DO ispin = 1, nspins
261 CALL cp_fm_get_info(psi1(ispin), ncol_global=ncol)
262 maxnmo = max(maxnmo, ncol)
263 END DO
264 !
265 CALL check_p_env_init(p_env, linres_control, nspins)
266 !
267 ! allocate the vectors
268 ALLOCATE (tr_pap(nspins), tr_rz0(nspins), tr_rz00(nspins), tr_rz1(nspins), &
269 r(nspins), p(nspins), z(nspins), ap(nspins))
270 !
271 DO ispin = 1, nspins
272 CALL cp_fm_create(r(ispin), psi1(ispin)%matrix_struct)
273 CALL cp_fm_create(p(ispin), psi1(ispin)%matrix_struct)
274 CALL cp_fm_create(z(ispin), psi1(ispin)%matrix_struct)
275 CALL cp_fm_create(ap(ispin), psi1(ispin)%matrix_struct)
276 END DO
277 !
278 ! build C0 occupied vectors and S*C0 matrix
279 ALLOCATE (sc(nspins), mo_coeff_array(nspins))
280 DO ispin = 1, nspins
281 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, homo=nocc)
282 NULLIFY (tmp_fm_struct)
283 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nao, &
284 ncol_global=nocc, para_env=para_env, &
285 context=mo_coeff%matrix_struct%context)
286 CALL cp_fm_create(mo_coeff_array(ispin), tmp_fm_struct)
287 CALL cp_fm_to_fm(mo_coeff, mo_coeff_array(ispin), nocc)
288 CALL cp_fm_create(sc(ispin), tmp_fm_struct)
289 CALL cp_fm_struct_release(tmp_fm_struct)
290 END DO
291 !
292 ! Allocate C0_order'*H*C0_order
293 ALLOCATE (chc(nspins))
294 DO ispin = 1, nspins
295 CALL cp_fm_get_info(psi1(ispin), ncol_global=nmo)
296 NULLIFY (tmp_fm_struct)
297 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nmo, &
298 ncol_global=nmo, para_env=para_env, &
299 context=mo_coeff%matrix_struct%context)
300 CALL cp_fm_create(chc(ispin), tmp_fm_struct)
301 CALL cp_fm_struct_release(tmp_fm_struct)
302 END DO
303 !
304 DO ispin = 1, nspins
305 !
306 ! C0_order' * H * C0_order
307 associate(mo_coeff => psi0_order(ispin))
308 CALL cp_fm_create(buf, mo_coeff%matrix_struct)
309 CALL cp_fm_get_info(mo_coeff, ncol_global=ncol)
310 CALL cp_dbcsr_sm_fm_multiply(matrix_ks(ispin)%matrix, mo_coeff, buf, ncol)
311 CALL parallel_gemm('T', 'N', ncol, ncol, nao, -1.0_dp, mo_coeff, buf, 0.0_dp, chc(ispin))
312 CALL cp_fm_release(buf)
313 END associate
314 !
315 ! S * C0
316 CALL cp_fm_get_info(mo_coeff_array(ispin), ncol_global=ncol)
317 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, mo_coeff_array(ispin), sc(ispin), ncol)
318 END DO
319 !
320 ! header
321 IF (iounit > 0) THEN
322 WRITE (iounit, "(/,T3,A,T16,A,T25,A,T38,A,T52,A,T72,A,/,T3,A)") &
323 "Iteration", "Method", "Restart", "Stepsize", "Convergence", "Time", &
324 repeat("-", 78)
325 END IF
326 !
327 ! orthogonalize x with respect to the psi0
328 CALL preortho(psi1, mo_coeff_array, sc)
329 !
330 ! build the preconditioner
331 IF (linres_control%preconditioner_type /= ot_precond_none) THEN
332 IF (p_env%new_preconditioner) THEN
333 DO ispin = 1, nspins
334 IF (ASSOCIATED(matrix_t)) THEN
335 CALL make_preconditioner(p_env%preconditioner(ispin), &
336 linres_control%preconditioner_type, ot_precond_solver_default, &
337 matrix_ks(ispin)%matrix, matrix_s(1)%matrix, matrix_t(1)%matrix, &
338 mos(ispin), linres_control%energy_gap)
339 ELSE
340 NULLIFY (matrix_x)
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_x, &
344 mos(ispin), linres_control%energy_gap)
345 END IF
346 END DO
347 p_env%new_preconditioner = .false.
348 END IF
349 END IF
350 !
351 ! initialization of the linear solver
352 !
353 ! A * x0
354 CALL apply_op(qs_env, p_env, psi0_order, psi1, ap, chc)
355 !
356 !
357 ! r_0 = b - Ax0
358 DO ispin = 1, nspins
359 CALL cp_fm_to_fm(h1_psi0(ispin), r(ispin))
360 CALL cp_fm_scale_and_add(-1.0_dp, r(ispin), -1.0_dp, ap(ispin))
361 END DO
362 !
363 ! proj r
364 CALL postortho(r, mo_coeff_array, sc)
365 !
366 ! preconditioner
367 linres_control%flag = ""
368 IF (linres_control%preconditioner_type .EQ. ot_precond_none) THEN
369 !
370 ! z_0 = r_0
371 DO ispin = 1, nspins
372 CALL cp_fm_to_fm(r(ispin), z(ispin))
373 END DO
374 linres_control%flag = "CG"
375 ELSE
376 !
377 ! z_0 = M * r_0
378 DO ispin = 1, nspins
379 CALL apply_preconditioner(p_env%preconditioner(ispin), r(ispin), &
380 z(ispin))
381 END DO
382 linres_control%flag = "PCG"
383 END IF
384 !
385 DO ispin = 1, nspins
386 !
387 ! p_0 = z_0
388 CALL cp_fm_to_fm(z(ispin), p(ispin))
389 !
390 ! trace(r_0 * z_0)
391 CALL cp_fm_trace(r(ispin), z(ispin), tr_rz0(ispin))
392 END DO
393 IF (sum(tr_rz0) < 0.0_dp) cpabort("tr(r_j*z_j) < 0")
394 norm_res = abs(sum(tr_rz0))/sqrt(real(nspins*nao*maxnmo, dp))
395 !
396 alpha = 0.0_dp
397 restart = .false.
398 should_stop = .false.
399 iteration: DO iter = 1, linres_control%max_iter
400 !
401 ! check convergence
402 linres_control%converged = .false.
403 IF (norm_res .LT. linres_control%eps) THEN
404 linres_control%converged = .true.
405 END IF
406 !
407 t2 = m_walltime()
408 IF (iter .EQ. 1 .OR. mod(iter, 1) .EQ. 0 .OR. linres_control%converged &
409 .OR. restart .OR. should_stop) THEN
410 IF (iounit > 0) THEN
411 WRITE (iounit, "(T5,I5,T18,A3,T28,L1,T38,1E8.2,T48,F16.10,T68,F8.2)") &
412 iter, linres_control%flag, restart, alpha, norm_res, t2 - t1
413 CALL m_flush(iounit)
414 END IF
415 END IF
416 !
417 IF (linres_control%converged) THEN
418 IF (iounit > 0) THEN
419 WRITE (iounit, "(T3,A,I4,A)") "The linear solver converged in ", iter, " iterations."
420 CALL m_flush(iounit)
421 END IF
422 EXIT iteration
423 ELSE IF (should_stop) THEN
424 IF (iounit > 0) THEN
425 WRITE (iounit, "(T3,A,I4,A)") "The linear solver did NOT converge! External stop"
426 CALL m_flush(iounit)
427 END IF
428 EXIT iteration
429 END IF
430 !
431 ! Max number of iteration reached
432 IF (iter == linres_control%max_iter) THEN
433 IF (iounit > 0) THEN
434 CALL cp_warn(__location__, &
435 "The linear solver didn't converge! Maximum number of iterations reached.")
436 CALL m_flush(iounit)
437 END IF
438 linres_control%converged = .false.
439 END IF
440 !
441 ! Apply the operators that do not depend on the perturbation
442 CALL apply_op(qs_env, p_env, psi0_order, p, ap, chc)
443 !
444 ! proj Ap onto the virtual subspace
445 CALL postortho(ap, mo_coeff_array, sc)
446 !
447 DO ispin = 1, nspins
448 !
449 ! tr(Ap_j*p_j)
450 CALL cp_fm_trace(ap(ispin), p(ispin), tr_pap(ispin))
451 END DO
452 !
453 ! alpha = tr(r_j*z_j) / tr(Ap_j*p_j)
454 IF (sum(tr_pap) < 1.0e-10_dp) THEN
455 alpha = 1.0_dp
456 ELSE
457 alpha = sum(tr_rz0)/sum(tr_pap)
458 END IF
459 DO ispin = 1, nspins
460 !
461 ! x_j+1 = x_j + alpha * p_j
462 CALL cp_fm_scale_and_add(1.0_dp, psi1(ispin), alpha, p(ispin))
463 END DO
464 !
465 ! need to recompute the residue
466 restart = .false.
467 IF (mod(iter, linres_control%restart_every) .EQ. 0) THEN
468 !
469 ! r_j+1 = b - A * x_j+1
470 CALL apply_op(qs_env, p_env, psi0_order, psi1, ap, chc)
471 !
472 DO ispin = 1, nspins
473 CALL cp_fm_to_fm(h1_psi0(ispin), r(ispin))
474 CALL cp_fm_scale_and_add(-1.0_dp, r(ispin), -1.0_dp, ap(ispin))
475 END DO
476 CALL postortho(r, mo_coeff_array, sc)
477 !
478 restart = .true.
479 ELSE
480 ! proj Ap onto the virtual subspace
481 CALL postortho(ap, mo_coeff_array, sc)
482 !
483 ! r_j+1 = r_j - alpha * Ap_j
484 DO ispin = 1, nspins
485 CALL cp_fm_scale_and_add(1.0_dp, r(ispin), -alpha, ap(ispin))
486 END DO
487 restart = .false.
488 END IF
489 !
490 ! preconditioner
491 linres_control%flag = ""
492 IF (linres_control%preconditioner_type .EQ. ot_precond_none) THEN
493 !
494 ! z_j+1 = r_j+1
495 DO ispin = 1, nspins
496 CALL cp_fm_to_fm(r(ispin), z(ispin))
497 END DO
498 linres_control%flag = "CG"
499 ELSE
500 !
501 ! z_j+1 = M * r_j+1
502 DO ispin = 1, nspins
503 CALL apply_preconditioner(p_env%preconditioner(ispin), r(ispin), &
504 z(ispin))
505 END DO
506 linres_control%flag = "PCG"
507 END IF
508 !
509 DO ispin = 1, nspins
510 !
511 ! tr(r_j+1*z_j+1)
512 CALL cp_fm_trace(r(ispin), z(ispin), tr_rz1(ispin))
513 END DO
514 IF (sum(tr_rz1) < 0.0_dp) cpabort("tr(r_j+1*z_j+1) < 0")
515 norm_res = sum(tr_rz1)/sqrt(real(nspins*nao*maxnmo, dp))
516 !
517 ! beta = tr(r_j+1*z_j+1) / tr(r_j*z_j)
518 IF (sum(tr_rz0) < 1.0e-10_dp) THEN
519 beta = 0.0_dp
520 ELSE
521 beta = sum(tr_rz1)/sum(tr_rz0)
522 END IF
523 DO ispin = 1, nspins
524 !
525 ! p_j+1 = z_j+1 + beta * p_j
526 CALL cp_fm_scale_and_add(beta, p(ispin), 1.0_dp, z(ispin))
527 tr_rz00(ispin) = tr_rz0(ispin)
528 tr_rz0(ispin) = tr_rz1(ispin)
529 END DO
530 !
531 ! Can we exit the SCF loop?
532 CALL external_control(should_stop, "LINRES", target_time=qs_env%target_time, &
533 start_time=qs_env%start_time)
534
535 END DO iteration
536 !
537 ! proj psi1
538 CALL preortho(psi1, mo_coeff_array, sc)
539 !
540 !
541 ! clean up
542 CALL cp_fm_release(r)
543 CALL cp_fm_release(p)
544 CALL cp_fm_release(z)
545 CALL cp_fm_release(ap)
546 !
547 CALL cp_fm_release(mo_coeff_array)
548 CALL cp_fm_release(sc)
549 CALL cp_fm_release(chc)
550 !
551 DEALLOCATE (tr_pap, tr_rz0, tr_rz00, tr_rz1)
552 !
553 CALL timestop(handle)
554 !
555 END SUBROUTINE linres_solver
556
557! **************************************************************************************************
558!> \brief ...
559!> \param qs_env ...
560!> \param p_env ...
561!> \param c0 ...
562!> \param v ...
563!> \param Av ...
564!> \param chc ...
565! **************************************************************************************************
566 SUBROUTINE apply_op(qs_env, p_env, c0, v, Av, chc)
567 !
568 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
569 TYPE(qs_p_env_type) :: p_env
570 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: c0, v
571 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: av
572 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: chc
573
574 CHARACTER(LEN=*), PARAMETER :: routinen = 'apply_op'
575
576 INTEGER :: handle, ispin, nc1, nc2, nc3, nc4, nr1, &
577 nr2, nr3, nr4, nspins
578 REAL(dp) :: chksum
579 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
580 TYPE(dft_control_type), POINTER :: dft_control
581 TYPE(linres_control_type), POINTER :: linres_control
582 TYPE(qs_rho_type), POINTER :: rho
583
584 CALL timeset(routinen, handle)
585
586 NULLIFY (dft_control, matrix_ks, matrix_s, linres_control)
587 CALL get_qs_env(qs_env=qs_env, &
588 matrix_ks=matrix_ks, &
589 matrix_s=matrix_s, &
590 dft_control=dft_control, &
591 linres_control=linres_control)
592
593 nspins = dft_control%nspins
594
595 DO ispin = 1, nspins
596 !c0, v, Av, chc
597 CALL cp_fm_get_info(c0(ispin), ncol_global=nc1, nrow_global=nr1)
598 CALL cp_fm_get_info(v(ispin), ncol_global=nc2, nrow_global=nr2)
599 CALL cp_fm_get_info(av(ispin), ncol_global=nc3, nrow_global=nr3)
600 CALL cp_fm_get_info(chc(ispin), ncol_global=nc4, nrow_global=nr4)
601 IF (.NOT. (nc1 == nc2 .AND. nr1 == nr2 .AND. nc1 == nc3 .AND. nr1 == nr3 &
602 .AND. nc4 == nr4 .AND. nc1 <= nc4)) THEN
603 CALL cp_abort(__location__, &
604 "Number of vectors inconsistent or CHC matrix too small")
605 END IF
606 END DO
607
608 ! apply the uncoupled operator
609 DO ispin = 1, nspins
610 CALL apply_op_1(v(ispin), av(ispin), matrix_ks(ispin)%matrix, &
611 matrix_s(1)%matrix, chc(ispin))
612 END DO
613
614 IF (linres_control%do_kernel) THEN
615
616 ! build DM, refill p1, build_dm_response keeps sparse structure
617 DO ispin = 1, nspins
618 CALL dbcsr_copy(p_env%p1(ispin)%matrix, matrix_s(1)%matrix)
619 END DO
620 CALL build_dm_response(c0, v, p_env%p1)
621
622 chksum = 0.0_dp
623 DO ispin = 1, nspins
624 chksum = chksum + dbcsr_checksum(p_env%p1(ispin)%matrix)
625 END DO
626
627 ! skip the kernel if the DM is very small
628 IF (chksum .GT. 1.0e-14_dp) THEN
629
630 CALL p_env_check_i_alloc(p_env, qs_env)
631
632 CALL p_env_update_rho(p_env, qs_env)
633
634 CALL get_qs_env(qs_env, rho=rho) ! that could be called before
635 CALL qs_rho_update_rho(rho, qs_env=qs_env) ! that could be called before
636 IF (dft_control%qs_control%gapw) THEN
637 CALL prepare_gapw_den(qs_env)
638 ELSEIF (dft_control%qs_control%gapw_xc) THEN
639 CALL prepare_gapw_den(qs_env, do_rho0=.false.)
640 END IF
641
642 DO ispin = 1, nspins
643 CALL dbcsr_set(p_env%kpp1(ispin)%matrix, 0.0_dp)
644 IF (ASSOCIATED(p_env%kpp1_admm)) CALL dbcsr_set(p_env%kpp1_admm(ispin)%matrix, 0.0_dp)
645 END DO
646
647 CALL apply_op_2(qs_env, p_env, c0, av)
648
649 END IF
650
651 END IF
652
653 CALL timestop(handle)
654
655 END SUBROUTINE apply_op
656
657! **************************************************************************************************
658!> \brief ...
659!> \param v ...
660!> \param Av ...
661!> \param matrix_ks ...
662!> \param matrix_s ...
663!> \param chc ...
664! **************************************************************************************************
665 SUBROUTINE apply_op_1(v, Av, matrix_ks, matrix_s, chc)
666 !
667 TYPE(cp_fm_type), INTENT(IN) :: v
668 TYPE(cp_fm_type), INTENT(INOUT) :: av
669 TYPE(dbcsr_type), INTENT(IN) :: matrix_ks, matrix_s
670 TYPE(cp_fm_type), INTENT(IN) :: chc
671
672 CHARACTER(LEN=*), PARAMETER :: routinen = 'apply_op_1'
673
674 INTEGER :: handle, ncol, nrow
675 TYPE(cp_fm_type) :: buf
676
677 CALL timeset(routinen, handle)
678 !
679 CALL cp_fm_create(buf, v%matrix_struct)
680 !
681 CALL cp_fm_get_info(v, ncol_global=ncol, nrow_global=nrow)
682 ! H * v
683 CALL cp_dbcsr_sm_fm_multiply(matrix_ks, v, av, ncol)
684 ! v * e (chc already multiplied by -1)
685 CALL parallel_gemm('N', 'N', nrow, ncol, ncol, 1.0_dp, v, chc, 0.0_dp, buf)
686 ! S * ve
687 CALL cp_dbcsr_sm_fm_multiply(matrix_s, buf, av, ncol, alpha=1.0_dp, beta=1.0_dp)
688 !Results is H*C1 - S*<iHj>*C1
689 !
690 CALL cp_fm_release(buf)
691 !
692 CALL timestop(handle)
693 !
694 END SUBROUTINE apply_op_1
695
696!MERGE
697! **************************************************************************************************
698!> \brief ...
699!> \param v ...
700!> \param psi0 ...
701!> \param S_psi0 ...
702! **************************************************************************************************
703 SUBROUTINE preortho(v, psi0, S_psi0)
704 !v = (I-PS)v
705 !
706 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: v, psi0, s_psi0
707
708 CHARACTER(LEN=*), PARAMETER :: routinen = 'preortho'
709
710 INTEGER :: handle, ispin, mp, mt, mv, np, nspins, &
711 nt, nv
712 TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
713 TYPE(cp_fm_type) :: buf
714
715 CALL timeset(routinen, handle)
716 !
717 NULLIFY (tmp_fm_struct)
718 !
719 nspins = SIZE(v, 1)
720 !
721 DO ispin = 1, nspins
722 CALL cp_fm_get_info(v(ispin), ncol_global=mv, nrow_global=nv)
723 CALL cp_fm_get_info(psi0(ispin), ncol_global=mp, nrow_global=np)
724 !
725 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nv, ncol_global=mp, &
726 para_env=v(ispin)%matrix_struct%para_env, &
727 context=v(ispin)%matrix_struct%context)
728 CALL cp_fm_create(buf, tmp_fm_struct)
729 CALL cp_fm_struct_release(tmp_fm_struct)
730 !
731 CALL cp_fm_get_info(buf, ncol_global=mt, nrow_global=nt)
732 cpassert(nv == np)
733 cpassert(mt >= mv)
734 cpassert(mt >= mp)
735 cpassert(nt == nv)
736 !
737 ! buf = v' * S_psi0
738 CALL parallel_gemm('T', 'N', mv, mp, nv, 1.0_dp, v(ispin), s_psi0(ispin), 0.0_dp, buf)
739 ! v = v - psi0 * buf'
740 CALL parallel_gemm('N', 'T', nv, mv, mp, -1.0_dp, psi0(ispin), buf, 1.0_dp, v(ispin))
741 !
742 CALL cp_fm_release(buf)
743 END DO
744 !
745 CALL timestop(handle)
746 !
747 END SUBROUTINE preortho
748
749! **************************************************************************************************
750!> \brief projects first index of v onto the virtual subspace
751!> \param v matrix to be projected
752!> \param psi0 matrix with occupied orbitals
753!> \param S_psi0 matrix containing product of metric and occupied orbitals
754! **************************************************************************************************
755 SUBROUTINE postortho(v, psi0, S_psi0)
756 !v = (I-SP)v
757 !
758 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: v, psi0, s_psi0
759
760 CHARACTER(LEN=*), PARAMETER :: routinen = 'postortho'
761
762 INTEGER :: handle, ispin, mp, mt, mv, np, nspins, &
763 nt, nv
764 TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
765 TYPE(cp_fm_type) :: buf
766
767 CALL timeset(routinen, handle)
768 !
769 NULLIFY (tmp_fm_struct)
770 !
771 nspins = SIZE(v, 1)
772 !
773 DO ispin = 1, nspins
774 CALL cp_fm_get_info(v(ispin), ncol_global=mv, nrow_global=nv)
775 CALL cp_fm_get_info(psi0(ispin), ncol_global=mp, nrow_global=np)
776 !
777 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nv, ncol_global=mp, &
778 para_env=v(ispin)%matrix_struct%para_env, &
779 context=v(ispin)%matrix_struct%context)
780 CALL cp_fm_create(buf, tmp_fm_struct)
781 CALL cp_fm_struct_release(tmp_fm_struct)
782 !
783 CALL cp_fm_get_info(buf, ncol_global=mt, nrow_global=nt)
784 cpassert(nv == np)
785 cpassert(mt >= mv)
786 cpassert(mt >= mp)
787 cpassert(nt == nv)
788 !
789 ! buf = v' * psi0
790 CALL parallel_gemm('T', 'N', mv, mp, nv, 1.0_dp, v(ispin), psi0(ispin), 0.0_dp, buf)
791 ! v = v - S_psi0 * buf'
792 CALL parallel_gemm('N', 'T', nv, mv, mp, -1.0_dp, s_psi0(ispin), buf, 1.0_dp, v(ispin))
793 !
794 CALL cp_fm_release(buf)
795 END DO
796 !
797 CALL timestop(handle)
798 !
799 END SUBROUTINE postortho
800
801! **************************************************************************************************
802!> \brief ...
803!> \param qs_env ...
804!> \param linres_section ...
805!> \param vec ...
806!> \param ivec ...
807!> \param tag ...
808!> \param ind ...
809! **************************************************************************************************
810 SUBROUTINE linres_write_restart(qs_env, linres_section, vec, ivec, tag, ind)
811 TYPE(qs_environment_type), POINTER :: qs_env
812 TYPE(section_vals_type), POINTER :: linres_section
813 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: vec
814 INTEGER, INTENT(IN) :: ivec
815 CHARACTER(LEN=*) :: tag
816 INTEGER, INTENT(IN), OPTIONAL :: ind
817
818 CHARACTER(LEN=*), PARAMETER :: routinen = 'linres_write_restart'
819
820 CHARACTER(LEN=default_path_length) :: filename
821 CHARACTER(LEN=default_string_length) :: my_middle, my_pos, my_status
822 INTEGER :: handle, i, i_block, ia, ie, iounit, &
823 ispin, j, max_block, nao, nmo, nspins, &
824 rst_unit
825 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer
826 TYPE(cp_fm_type), POINTER :: mo_coeff
827 TYPE(cp_logger_type), POINTER :: logger
828 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
829 TYPE(mp_para_env_type), POINTER :: para_env
830 TYPE(section_vals_type), POINTER :: print_key
831
832 NULLIFY (logger, mo_coeff, mos, para_env, print_key, vecbuffer)
833
834 CALL timeset(routinen, handle)
835
836 logger => cp_get_default_logger()
837
838 IF (btest(cp_print_key_should_output(logger%iter_info, linres_section, "PRINT%RESTART", &
839 used_print_key=print_key), &
840 cp_p_file)) THEN
841
842 iounit = cp_print_key_unit_nr(logger, linres_section, &
843 "PRINT%PROGRAM_RUN_INFO", extension=".Log")
844
845 CALL get_qs_env(qs_env=qs_env, &
846 mos=mos, &
847 para_env=para_env)
848
849 nspins = SIZE(mos)
850
851 my_status = "REPLACE"
852 my_pos = "REWIND"
853 CALL xstring(tag, ia, ie)
854 IF (PRESENT(ind)) THEN
855 my_middle = "RESTART-"//tag(ia:ie)//trim(adjustl(cp_to_string(ivec)))
856 ELSE
857 my_middle = "RESTART-"//tag(ia:ie)
858 IF (ivec > 1) THEN
859 my_status = "OLD"
860 my_pos = "APPEND"
861 END IF
862 END IF
863 rst_unit = cp_print_key_unit_nr(logger, linres_section, "PRINT%RESTART", &
864 extension=".lr", middle_name=trim(my_middle), file_status=trim(my_status), &
865 file_position=trim(my_pos), file_action="WRITE", file_form="UNFORMATTED")
866
867 filename = cp_print_key_generate_filename(logger, print_key, &
868 extension=".lr", middle_name=trim(my_middle), my_local=.false.)
869
870 IF (iounit > 0) THEN
871 WRITE (unit=iounit, fmt="(T2,A)") &
872 "LINRES| Writing response functions to the restart file <"//trim(adjustl(filename))//">"
873 END IF
874
875 !
876 ! write data to file
877 ! use the scalapack block size as a default for buffering columns
878 CALL get_mo_set(mos(1), mo_coeff=mo_coeff)
879 CALL cp_fm_get_info(mo_coeff, nrow_global=nao, ncol_block=max_block)
880 ALLOCATE (vecbuffer(nao, max_block))
881
882 IF (PRESENT(ind)) THEN
883 IF (rst_unit > 0) WRITE (rst_unit) ind, ivec, nspins, nao
884 ELSE
885 IF (rst_unit > 0) WRITE (rst_unit) ivec, nspins, nao
886 END IF
887
888 DO ispin = 1, nspins
889 CALL cp_fm_get_info(vec(ispin), ncol_global=nmo)
890
891 IF (rst_unit > 0) WRITE (rst_unit) nmo
892
893 DO i = 1, nmo, max(max_block, 1)
894 i_block = min(max_block, nmo - i + 1)
895 CALL cp_fm_get_submatrix(vec(ispin), vecbuffer, 1, i, nao, i_block)
896 ! doing this in one write would increase efficiency, but breaks RESTART compatibility.
897 ! to old ones, and in cases where max_block is different between runs, as might happen during
898 ! restarts with a different number of CPUs
899 DO j = 1, i_block
900 IF (rst_unit > 0) WRITE (rst_unit) vecbuffer(1:nao, j)
901 END DO
902 END DO
903 END DO
904
905 DEALLOCATE (vecbuffer)
906
907 CALL cp_print_key_finished_output(rst_unit, logger, linres_section, &
908 "PRINT%RESTART")
909 END IF
910
911 CALL timestop(handle)
912
913 END SUBROUTINE linres_write_restart
914
915! **************************************************************************************************
916!> \brief ...
917!> \param qs_env ...
918!> \param linres_section ...
919!> \param vec ...
920!> \param ivec ...
921!> \param tag ...
922!> \param ind ...
923! **************************************************************************************************
924 SUBROUTINE linres_read_restart(qs_env, linres_section, vec, ivec, tag, ind)
925 TYPE(qs_environment_type), POINTER :: qs_env
926 TYPE(section_vals_type), POINTER :: linres_section
927 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: vec
928 INTEGER, INTENT(IN) :: ivec
929 CHARACTER(LEN=*) :: tag
930 INTEGER, INTENT(INOUT), OPTIONAL :: ind
931
932 CHARACTER(LEN=*), PARAMETER :: routinen = 'linres_read_restart'
933
934 CHARACTER(LEN=default_path_length) :: filename
935 CHARACTER(LEN=default_string_length) :: my_middle
936 INTEGER :: handle, i, i_block, ia, ie, iostat, iounit, ispin, iv, iv1, ivec_tmp, j, &
937 max_block, n_rep_val, nao, nao_tmp, nmo, nmo_tmp, nspins, nspins_tmp, rst_unit
938 LOGICAL :: file_exists
939 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer
940 TYPE(cp_fm_type), POINTER :: mo_coeff
941 TYPE(cp_logger_type), POINTER :: logger
942 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
943 TYPE(mp_para_env_type), POINTER :: para_env
944 TYPE(section_vals_type), POINTER :: print_key
945
946 file_exists = .false.
947
948 CALL timeset(routinen, handle)
949
950 NULLIFY (mos, para_env, logger, print_key, vecbuffer)
951 logger => cp_get_default_logger()
952
953 iounit = cp_print_key_unit_nr(logger, linres_section, &
954 "PRINT%PROGRAM_RUN_INFO", extension=".Log")
955
956 CALL get_qs_env(qs_env=qs_env, &
957 para_env=para_env, &
958 mos=mos)
959
960 nspins = SIZE(mos)
961
962 rst_unit = -1
963 IF (para_env%is_source()) THEN
964 CALL section_vals_val_get(linres_section, "WFN_RESTART_FILE_NAME", &
965 n_rep_val=n_rep_val)
966
967 CALL xstring(tag, ia, ie)
968 IF (PRESENT(ind)) THEN
969 my_middle = "RESTART-"//tag(ia:ie)//trim(adjustl(cp_to_string(ivec)))
970 ELSE
971 my_middle = "RESTART-"//tag(ia:ie)
972 END IF
973
974 IF (n_rep_val > 0) THEN
975 CALL section_vals_val_get(linres_section, "WFN_RESTART_FILE_NAME", c_val=filename)
976 CALL xstring(filename, ia, ie)
977 filename = filename(ia:ie)//trim(my_middle)//".lr"
978 ELSE
979 ! try to read from the filename that is generated automatically from the printkey
980 print_key => section_vals_get_subs_vals(linres_section, "PRINT%RESTART")
981 filename = cp_print_key_generate_filename(logger, print_key, &
982 extension=".lr", middle_name=trim(my_middle), my_local=.false.)
983 END IF
984 INQUIRE (file=filename, exist=file_exists)
985 !
986 ! open file
987 IF (file_exists) THEN
988 CALL open_file(file_name=trim(filename), &
989 file_action="READ", &
990 file_form="UNFORMATTED", &
991 file_position="REWIND", &
992 file_status="OLD", &
993 unit_number=rst_unit)
994
995 IF (iounit > 0) WRITE (iounit, "(T2,A)") &
996 "LINRES| Reading response wavefunctions from the restart file <"//trim(adjustl(filename))//">"
997 ELSE
998 IF (iounit > 0) WRITE (iounit, "(T2,A)") &
999 "LINRES| Restart file <"//trim(adjustl(filename))//"> not found"
1000 END IF
1001 END IF
1002
1003 CALL para_env%bcast(file_exists)
1004
1005 IF (file_exists) THEN
1006
1007 CALL get_mo_set(mos(1), mo_coeff=mo_coeff)
1008 CALL cp_fm_get_info(mo_coeff, nrow_global=nao, ncol_block=max_block)
1009
1010 ALLOCATE (vecbuffer(nao, max_block))
1011 !
1012 ! read headers
1013 IF (PRESENT(ind)) THEN
1014 iv1 = ivec
1015 ELSE
1016 iv1 = 1
1017 END IF
1018 DO iv = iv1, ivec
1019
1020 IF (PRESENT(ind)) THEN
1021 IF (rst_unit > 0) READ (rst_unit, iostat=iostat) ind, ivec_tmp, nspins_tmp, nao_tmp
1022 CALL para_env%bcast(iostat)
1023 CALL para_env%bcast(ind)
1024 ELSE
1025 IF (rst_unit > 0) READ (rst_unit, iostat=iostat) ivec_tmp, nspins_tmp, nao_tmp
1026 CALL para_env%bcast(iostat)
1027 END IF
1028
1029 IF (iostat .NE. 0) EXIT
1030 CALL para_env%bcast(ivec_tmp)
1031 CALL para_env%bcast(nspins_tmp)
1032 CALL para_env%bcast(nao_tmp)
1033
1034 ! check that the number nao, nmo and nspins are
1035 ! the same as in the current mos
1036 IF (nspins_tmp .NE. nspins) cpabort("nspins not consistent")
1037 IF (nao_tmp .NE. nao) cpabort("nao not consistent")
1038 !
1039 DO ispin = 1, nspins
1040 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
1041 CALL cp_fm_get_info(mo_coeff, ncol_global=nmo)
1042 !
1043 IF (rst_unit > 0) READ (rst_unit) nmo_tmp
1044 CALL para_env%bcast(nmo_tmp)
1045 IF (nmo_tmp .NE. nmo) cpabort("nmo not consistent")
1046 !
1047 ! read the response
1048 DO i = 1, nmo, max(max_block, 1)
1049 i_block = min(max_block, nmo - i + 1)
1050 DO j = 1, i_block
1051 IF (rst_unit > 0) READ (rst_unit) vecbuffer(1:nao, j)
1052 END DO
1053 IF (iv .EQ. ivec_tmp) THEN
1054 CALL para_env%bcast(vecbuffer)
1055 CALL cp_fm_set_submatrix(vec(ispin), vecbuffer, 1, i, nao, i_block)
1056 END IF
1057 END DO
1058 END DO
1059 IF (ivec .EQ. ivec_tmp) EXIT
1060 END DO
1061
1062 IF (iostat /= 0) THEN
1063 IF (iounit > 0) WRITE (iounit, "(T2,A)") &
1064 "LINRES| Restart file <"//trim(adjustl(filename))//"> not found"
1065 END IF
1066
1067 DEALLOCATE (vecbuffer)
1068
1069 END IF
1070
1071 IF (para_env%is_source()) THEN
1072 IF (file_exists) CALL close_file(unit_number=rst_unit)
1073 END IF
1074
1075 CALL timestop(handle)
1076
1077 END SUBROUTINE linres_read_restart
1078
1079! **************************************************************************************************
1080!> \brief ...
1081!> \param p_env ...
1082!> \param linres_control ...
1083!> \param nspins ...
1084! **************************************************************************************************
1085 SUBROUTINE check_p_env_init(p_env, linres_control, nspins)
1086 !
1087 TYPE(qs_p_env_type) :: p_env
1088 TYPE(linres_control_type), INTENT(IN) :: linres_control
1089 INTEGER, INTENT(IN) :: nspins
1090
1091 INTEGER :: ispin, ncol, nrow
1092
1093 IF (linres_control%preconditioner_type /= ot_precond_none) THEN
1094 cpassert(ASSOCIATED(p_env%preconditioner))
1095 DO ispin = 1, nspins
1096 CALL cp_fm_get_info(p_env%PS_psi0(ispin), nrow_global=nrow, ncol_global=ncol)
1097 cpassert(nrow == p_env%n_ao(ispin))
1098 cpassert(ncol == p_env%n_mo(ispin))
1099 END DO
1100 END IF
1101
1102 END SUBROUTINE check_p_env_init
1103
1104END 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:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
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:368
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
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:308
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:119
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:1009
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:761
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:894
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_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:468
input_constants::do_loc_none
integer, parameter, public do_loc_none
Definition input_constants.F:453
input_constants::op_loc_berry
integer, parameter, public op_loc_berry
Definition input_constants.F:468
input_constants::ot_precond_solver_default
integer, parameter, public ot_precond_solver_default
Definition input_constants.F:521
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:514
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: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::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, 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_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:55
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_write_restart
subroutine, public linres_write_restart(qs_env, linres_section, vec, ivec, tag, ind)
...
Definition qs_linres_methods.F:811
qs_linres_methods::linres_read_restart
subroutine, public linres_read_restart(qs_env, linres_section, vec, ivec, tag, ind)
...
Definition qs_linres_methods.F:925
qs_linres_methods::linres_solver
subroutine, public linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, iounit, should_stop)
scf loop to optimize the first order wavefunctions (psi1) given a perturbation as an operator applied...
Definition qs_linres_methods.F:216
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:397
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: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
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: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_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: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
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
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:46
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