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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 2000-2024 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_operations, ONLY: cp_dbcsr_sm_fm_multiply
18 USE cp_external_control, ONLY: external_control
19 USE cp_files, ONLY: close_file,&
20 open_file
21 USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add,&
22 cp_fm_trace
23 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
24 cp_fm_struct_release,&
25 cp_fm_struct_type
26 USE cp_fm_types, ONLY: cp_fm_create,&
27 cp_fm_get_info,&
28 cp_fm_get_submatrix,&
29 cp_fm_release,&
30 cp_fm_set_submatrix,&
31 cp_fm_to_fm,&
32 cp_fm_type
33 USE cp_log_handling, ONLY: cp_get_default_logger,&
34 cp_logger_type,&
35 cp_to_string
36 USE cp_output_handling, ONLY: cp_p_file,&
37 cp_print_key_finished_output,&
38 cp_print_key_generate_filename,&
39 cp_print_key_should_output,&
40 cp_print_key_unit_nr
41 USE dbcsr_api, ONLY: dbcsr_checksum,&
42 dbcsr_copy,&
43 dbcsr_p_type,&
44 dbcsr_set,&
45 dbcsr_type
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, av, chc
571
572 CHARACTER(LEN=*), PARAMETER :: routinen = 'apply_op'
573
574 INTEGER :: handle, ispin, nc1, nc2, nc3, nc4, nr1, &
575 nr2, nr3, nr4, nspins
576 REAL(dp) :: chksum
577 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
578 TYPE(dft_control_type), POINTER :: dft_control
579 TYPE(linres_control_type), POINTER :: linres_control
580 TYPE(qs_rho_type), POINTER :: rho
581
582 CALL timeset(routinen, handle)
583
584 NULLIFY (dft_control, matrix_ks, matrix_s, linres_control)
585 CALL get_qs_env(qs_env=qs_env, &
586 matrix_ks=matrix_ks, &
587 matrix_s=matrix_s, &
588 dft_control=dft_control, &
589 linres_control=linres_control)
590
591 nspins = dft_control%nspins
592
593 DO ispin = 1, nspins
594 !c0, v, Av, chc
595 CALL cp_fm_get_info(c0(ispin), ncol_global=nc1, nrow_global=nr1)
596 CALL cp_fm_get_info(v(ispin), ncol_global=nc2, nrow_global=nr2)
597 CALL cp_fm_get_info(av(ispin), ncol_global=nc3, nrow_global=nr3)
598 CALL cp_fm_get_info(chc(ispin), ncol_global=nc4, nrow_global=nr4)
599 IF (.NOT. (nc1 == nc2 .AND. nr1 == nr2 .AND. nc1 == nc3 .AND. nr1 == nr3 &
600 .AND. nc4 == nr4 .AND. nc1 <= nc4)) THEN
601 CALL cp_abort(__location__, &
602 "Number of vectors inconsistent or CHC matrix too small")
603 END IF
604 END DO
605
606 ! apply the uncoupled operator
607 DO ispin = 1, nspins
608 CALL apply_op_1(v(ispin), av(ispin), matrix_ks(ispin)%matrix, &
609 matrix_s(1)%matrix, chc(ispin))
610 END DO
611
612 IF (linres_control%do_kernel) THEN
613
614 ! build DM, refill p1, build_dm_response keeps sparse structure
615 DO ispin = 1, nspins
616 CALL dbcsr_copy(p_env%p1(ispin)%matrix, matrix_s(1)%matrix)
617 END DO
618 CALL build_dm_response(c0, v, p_env%p1)
619
620 chksum = 0.0_dp
621 DO ispin = 1, nspins
622 chksum = chksum + dbcsr_checksum(p_env%p1(ispin)%matrix)
623 END DO
624
625 ! skip the kernel if the DM is very small
626 IF (chksum .GT. 1.0e-14_dp) THEN
627
628 CALL p_env_check_i_alloc(p_env, qs_env)
629
630 CALL p_env_update_rho(p_env, qs_env)
631
632 CALL get_qs_env(qs_env, rho=rho) ! that could be called before
633 CALL qs_rho_update_rho(rho, qs_env=qs_env) ! that could be called before
634 IF (dft_control%qs_control%gapw) THEN
635 CALL prepare_gapw_den(qs_env)
636 ELSEIF (dft_control%qs_control%gapw_xc) THEN
637 CALL prepare_gapw_den(qs_env, do_rho0=.false.)
638 END IF
639
640 DO ispin = 1, nspins
641 CALL dbcsr_set(p_env%kpp1(ispin)%matrix, 0.0_dp)
642 IF (ASSOCIATED(p_env%kpp1_admm)) CALL dbcsr_set(p_env%kpp1_admm(ispin)%matrix, 0.0_dp)
643 END DO
644
645 CALL apply_op_2(qs_env, p_env, c0, av)
646
647 END IF
648
649 END IF
650
651 CALL timestop(handle)
652
653 END SUBROUTINE apply_op
654
655! **************************************************************************************************
656!> \brief ...
657!> \param v ...
658!> \param Av ...
659!> \param matrix_ks ...
660!> \param matrix_s ...
661!> \param chc ...
662! **************************************************************************************************
663 SUBROUTINE apply_op_1(v, Av, matrix_ks, matrix_s, chc)
664 !
665 TYPE(cp_fm_type), INTENT(IN) :: v, av
666 TYPE(dbcsr_type), INTENT(IN) :: matrix_ks, matrix_s
667 TYPE(cp_fm_type), INTENT(IN) :: chc
668
669 CHARACTER(LEN=*), PARAMETER :: routinen = 'apply_op_1'
670
671 INTEGER :: handle, ncol, nrow
672 TYPE(cp_fm_type) :: buf
673
674 CALL timeset(routinen, handle)
675 !
676 CALL cp_fm_create(buf, v%matrix_struct)
677 !
678 CALL cp_fm_get_info(v, ncol_global=ncol, nrow_global=nrow)
679 ! H * v
680 CALL cp_dbcsr_sm_fm_multiply(matrix_ks, v, av, ncol)
681 ! v * e (chc already multiplied by -1)
682 CALL parallel_gemm('N', 'N', nrow, ncol, ncol, 1.0_dp, v, chc, 0.0_dp, buf)
683 ! S * ve
684 CALL cp_dbcsr_sm_fm_multiply(matrix_s, buf, av, ncol, alpha=1.0_dp, beta=1.0_dp)
685 !Results is H*C1 - S*<iHj>*C1
686 !
687 CALL cp_fm_release(buf)
688 !
689 CALL timestop(handle)
690 !
691 END SUBROUTINE apply_op_1
692
693!MERGE
694! **************************************************************************************************
695!> \brief ...
696!> \param v ...
697!> \param psi0 ...
698!> \param S_psi0 ...
699! **************************************************************************************************
700 SUBROUTINE preortho(v, psi0, S_psi0)
701 !v = (I-PS)v
702 !
703 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: v, psi0, s_psi0
704
705 CHARACTER(LEN=*), PARAMETER :: routinen = 'preortho'
706
707 INTEGER :: handle, ispin, mp, mt, mv, np, nspins, &
708 nt, nv
709 TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
710 TYPE(cp_fm_type) :: buf
711
712 CALL timeset(routinen, handle)
713 !
714 NULLIFY (tmp_fm_struct)
715 !
716 nspins = SIZE(v, 1)
717 !
718 DO ispin = 1, nspins
719 CALL cp_fm_get_info(v(ispin), ncol_global=mv, nrow_global=nv)
720 CALL cp_fm_get_info(psi0(ispin), ncol_global=mp, nrow_global=np)
721 !
722 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nv, ncol_global=mp, &
723 para_env=v(ispin)%matrix_struct%para_env, &
724 context=v(ispin)%matrix_struct%context)
725 CALL cp_fm_create(buf, tmp_fm_struct)
726 CALL cp_fm_struct_release(tmp_fm_struct)
727 !
728 CALL cp_fm_get_info(buf, ncol_global=mt, nrow_global=nt)
729 cpassert(nv == np)
730 cpassert(mt >= mv)
731 cpassert(mt >= mp)
732 cpassert(nt == nv)
733 !
734 ! buf = v' * S_psi0
735 CALL parallel_gemm('T', 'N', mv, mp, nv, 1.0_dp, v(ispin), s_psi0(ispin), 0.0_dp, buf)
736 ! v = v - psi0 * buf'
737 CALL parallel_gemm('N', 'T', nv, mv, mp, -1.0_dp, psi0(ispin), buf, 1.0_dp, v(ispin))
738 !
739 CALL cp_fm_release(buf)
740 END DO
741 !
742 CALL timestop(handle)
743 !
744 END SUBROUTINE preortho
745
746! **************************************************************************************************
747!> \brief projects first index of v onto the virtual subspace
748!> \param v matrix to be projected
749!> \param psi0 matrix with occupied orbitals
750!> \param S_psi0 matrix containing product of metric and occupied orbitals
751! **************************************************************************************************
752 SUBROUTINE postortho(v, psi0, S_psi0)
753 !v = (I-SP)v
754 !
755 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: v, psi0, s_psi0
756
757 CHARACTER(LEN=*), PARAMETER :: routinen = 'postortho'
758
759 INTEGER :: handle, ispin, mp, mt, mv, np, nspins, &
760 nt, nv
761 TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
762 TYPE(cp_fm_type) :: buf
763
764 CALL timeset(routinen, handle)
765 !
766 NULLIFY (tmp_fm_struct)
767 !
768 nspins = SIZE(v, 1)
769 !
770 DO ispin = 1, nspins
771 CALL cp_fm_get_info(v(ispin), ncol_global=mv, nrow_global=nv)
772 CALL cp_fm_get_info(psi0(ispin), ncol_global=mp, nrow_global=np)
773 !
774 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nv, ncol_global=mp, &
775 para_env=v(ispin)%matrix_struct%para_env, &
776 context=v(ispin)%matrix_struct%context)
777 CALL cp_fm_create(buf, tmp_fm_struct)
778 CALL cp_fm_struct_release(tmp_fm_struct)
779 !
780 CALL cp_fm_get_info(buf, ncol_global=mt, nrow_global=nt)
781 cpassert(nv == np)
782 cpassert(mt >= mv)
783 cpassert(mt >= mp)
784 cpassert(nt == nv)
785 !
786 ! buf = v' * psi0
787 CALL parallel_gemm('T', 'N', mv, mp, nv, 1.0_dp, v(ispin), psi0(ispin), 0.0_dp, buf)
788 ! v = v - S_psi0 * buf'
789 CALL parallel_gemm('N', 'T', nv, mv, mp, -1.0_dp, s_psi0(ispin), buf, 1.0_dp, v(ispin))
790 !
791 CALL cp_fm_release(buf)
792 END DO
793 !
794 CALL timestop(handle)
795 !
796 END SUBROUTINE postortho
797
798! **************************************************************************************************
799!> \brief ...
800!> \param qs_env ...
801!> \param linres_section ...
802!> \param vec ...
803!> \param ivec ...
804!> \param tag ...
805!> \param ind ...
806! **************************************************************************************************
807 SUBROUTINE linres_write_restart(qs_env, linres_section, vec, ivec, tag, ind)
808 TYPE(qs_environment_type), POINTER :: qs_env
809 TYPE(section_vals_type), POINTER :: linres_section
810 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: vec
811 INTEGER, INTENT(IN) :: ivec
812 CHARACTER(LEN=*) :: tag
813 INTEGER, INTENT(IN), OPTIONAL :: ind
814
815 CHARACTER(LEN=*), PARAMETER :: routinen = 'linres_write_restart'
816
817 CHARACTER(LEN=default_path_length) :: filename
818 CHARACTER(LEN=default_string_length) :: my_middle, my_pos, my_status
819 INTEGER :: handle, i, i_block, ia, ie, iounit, &
820 ispin, j, max_block, nao, nmo, nspins, &
821 rst_unit
822 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer
823 TYPE(cp_fm_type), POINTER :: mo_coeff
824 TYPE(cp_logger_type), POINTER :: logger
825 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
826 TYPE(mp_para_env_type), POINTER :: para_env
827 TYPE(section_vals_type), POINTER :: print_key
828
829 NULLIFY (logger, mo_coeff, mos, para_env, print_key, vecbuffer)
830
831 CALL timeset(routinen, handle)
832
833 logger => cp_get_default_logger()
834
835 IF (btest(cp_print_key_should_output(logger%iter_info, linres_section, "PRINT%RESTART", &
836 used_print_key=print_key), &
837 cp_p_file)) THEN
838
839 iounit = cp_print_key_unit_nr(logger, linres_section, &
840 "PRINT%PROGRAM_RUN_INFO", extension=".Log")
841
842 CALL get_qs_env(qs_env=qs_env, &
843 mos=mos, &
844 para_env=para_env)
845
846 nspins = SIZE(mos)
847
848 my_status = "REPLACE"
849 my_pos = "REWIND"
850 CALL xstring(tag, ia, ie)
851 IF (PRESENT(ind)) THEN
852 my_middle = "RESTART-"//tag(ia:ie)//trim(adjustl(cp_to_string(ivec)))
853 ELSE
854 my_middle = "RESTART-"//tag(ia:ie)
855 IF (ivec > 1) THEN
856 my_status = "OLD"
857 my_pos = "APPEND"
858 END IF
859 END IF
860 rst_unit = cp_print_key_unit_nr(logger, linres_section, "PRINT%RESTART", &
861 extension=".lr", middle_name=trim(my_middle), file_status=trim(my_status), &
862 file_position=trim(my_pos), file_action="WRITE", file_form="UNFORMATTED")
863
864 filename = cp_print_key_generate_filename(logger, print_key, &
865 extension=".lr", middle_name=trim(my_middle), my_local=.false.)
866
867 IF (iounit > 0) THEN
868 WRITE (unit=iounit, fmt="(T2,A)") &
869 "LINRES| Writing response functions to the restart file <"//trim(adjustl(filename))//">"
870 END IF
871
872 !
873 ! write data to file
874 ! use the scalapack block size as a default for buffering columns
875 CALL get_mo_set(mos(1), mo_coeff=mo_coeff)
876 CALL cp_fm_get_info(mo_coeff, nrow_global=nao, ncol_block=max_block)
877 ALLOCATE (vecbuffer(nao, max_block))
878
879 IF (PRESENT(ind)) THEN
880 IF (rst_unit > 0) WRITE (rst_unit) ind, ivec, nspins, nao
881 ELSE
882 IF (rst_unit > 0) WRITE (rst_unit) ivec, nspins, nao
883 END IF
884
885 DO ispin = 1, nspins
886 CALL cp_fm_get_info(vec(ispin), ncol_global=nmo)
887
888 IF (rst_unit > 0) WRITE (rst_unit) nmo
889
890 DO i = 1, nmo, max(max_block, 1)
891 i_block = min(max_block, nmo - i + 1)
892 CALL cp_fm_get_submatrix(vec(ispin), vecbuffer, 1, i, nao, i_block)
893 ! doing this in one write would increase efficiency, but breaks RESTART compatibility.
894 ! to old ones, and in cases where max_block is different between runs, as might happen during
895 ! restarts with a different number of CPUs
896 DO j = 1, i_block
897 IF (rst_unit > 0) WRITE (rst_unit) vecbuffer(1:nao, j)
898 END DO
899 END DO
900 END DO
901
902 DEALLOCATE (vecbuffer)
903
904 CALL cp_print_key_finished_output(rst_unit, logger, linres_section, &
905 "PRINT%RESTART")
906 END IF
907
908 CALL timestop(handle)
909
910 END SUBROUTINE linres_write_restart
911
912! **************************************************************************************************
913!> \brief ...
914!> \param qs_env ...
915!> \param linres_section ...
916!> \param vec ...
917!> \param ivec ...
918!> \param tag ...
919!> \param ind ...
920! **************************************************************************************************
921 SUBROUTINE linres_read_restart(qs_env, linres_section, vec, ivec, tag, ind)
922 TYPE(qs_environment_type), POINTER :: qs_env
923 TYPE(section_vals_type), POINTER :: linres_section
924 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: vec
925 INTEGER, INTENT(IN) :: ivec
926 CHARACTER(LEN=*) :: tag
927 INTEGER, INTENT(INOUT), OPTIONAL :: ind
928
929 CHARACTER(LEN=*), PARAMETER :: routinen = 'linres_read_restart'
930
931 CHARACTER(LEN=default_path_length) :: filename
932 CHARACTER(LEN=default_string_length) :: my_middle
933 INTEGER :: handle, i, i_block, ia, ie, iostat, iounit, ispin, iv, iv1, ivec_tmp, j, &
934 max_block, n_rep_val, nao, nao_tmp, nmo, nmo_tmp, nspins, nspins_tmp, rst_unit
935 LOGICAL :: file_exists
936 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer
937 TYPE(cp_fm_type), POINTER :: mo_coeff
938 TYPE(cp_logger_type), POINTER :: logger
939 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
940 TYPE(mp_para_env_type), POINTER :: para_env
941 TYPE(section_vals_type), POINTER :: print_key
942
943 file_exists = .false.
944
945 CALL timeset(routinen, handle)
946
947 NULLIFY (mos, para_env, logger, print_key, vecbuffer)
948 logger => cp_get_default_logger()
949
950 iounit = cp_print_key_unit_nr(logger, linres_section, &
951 "PRINT%PROGRAM_RUN_INFO", extension=".Log")
952
953 CALL get_qs_env(qs_env=qs_env, &
954 para_env=para_env, &
955 mos=mos)
956
957 nspins = SIZE(mos)
958
959 rst_unit = -1
960 IF (para_env%is_source()) THEN
961 CALL section_vals_val_get(linres_section, "WFN_RESTART_FILE_NAME", &
962 n_rep_val=n_rep_val)
963
964 CALL xstring(tag, ia, ie)
965 IF (PRESENT(ind)) THEN
966 my_middle = "RESTART-"//tag(ia:ie)//trim(adjustl(cp_to_string(ivec)))
967 ELSE
968 my_middle = "RESTART-"//tag(ia:ie)
969 END IF
970
971 IF (n_rep_val > 0) THEN
972 CALL section_vals_val_get(linres_section, "WFN_RESTART_FILE_NAME", c_val=filename)
973 CALL xstring(filename, ia, ie)
974 filename = filename(ia:ie)//trim(my_middle)//".lr"
975 ELSE
976 ! try to read from the filename that is generated automatically from the printkey
977 print_key => section_vals_get_subs_vals(linres_section, "PRINT%RESTART")
978 filename = cp_print_key_generate_filename(logger, print_key, &
979 extension=".lr", middle_name=trim(my_middle), my_local=.false.)
980 END IF
981 INQUIRE (file=filename, exist=file_exists)
982 !
983 ! open file
984 IF (file_exists) THEN
985 CALL open_file(file_name=trim(filename), &
986 file_action="READ", &
987 file_form="UNFORMATTED", &
988 file_position="REWIND", &
989 file_status="OLD", &
990 unit_number=rst_unit)
991
992 IF (iounit > 0) WRITE (iounit, "(T2,A)") &
993 "LINRES| Reading response wavefunctions from the restart file <"//trim(adjustl(filename))//">"
994 ELSE
995 IF (iounit > 0) WRITE (iounit, "(T2,A)") &
996 "LINRES| Restart file <"//trim(adjustl(filename))//"> not found"
997 END IF
998 END IF
999
1000 CALL para_env%bcast(file_exists)
1001
1002 IF (file_exists) THEN
1003
1004 CALL get_mo_set(mos(1), mo_coeff=mo_coeff)
1005 CALL cp_fm_get_info(mo_coeff, nrow_global=nao, ncol_block=max_block)
1006
1007 ALLOCATE (vecbuffer(nao, max_block))
1008 !
1009 ! read headers
1010 IF (PRESENT(ind)) THEN
1011 iv1 = ivec
1012 ELSE
1013 iv1 = 1
1014 END IF
1015 DO iv = iv1, ivec
1016
1017 IF (PRESENT(ind)) THEN
1018 IF (rst_unit > 0) READ (rst_unit, iostat=iostat) ind, ivec_tmp, nspins_tmp, nao_tmp
1019 CALL para_env%bcast(iostat)
1020 CALL para_env%bcast(ind)
1021 ELSE
1022 IF (rst_unit > 0) READ (rst_unit, iostat=iostat) ivec_tmp, nspins_tmp, nao_tmp
1023 CALL para_env%bcast(iostat)
1024 END IF
1025
1026 IF (iostat .NE. 0) EXIT
1027 CALL para_env%bcast(ivec_tmp)
1028 CALL para_env%bcast(nspins_tmp)
1029 CALL para_env%bcast(nao_tmp)
1030
1031 ! check that the number nao, nmo and nspins are
1032 ! the same as in the current mos
1033 IF (nspins_tmp .NE. nspins) cpabort("nspins not consistent")
1034 IF (nao_tmp .NE. nao) cpabort("nao not consistent")
1035 !
1036 DO ispin = 1, nspins
1037 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
1038 CALL cp_fm_get_info(mo_coeff, ncol_global=nmo)
1039 !
1040 IF (rst_unit > 0) READ (rst_unit) nmo_tmp
1041 CALL para_env%bcast(nmo_tmp)
1042 IF (nmo_tmp .NE. nmo) cpabort("nmo not consistent")
1043 !
1044 ! read the response
1045 DO i = 1, nmo, max(max_block, 1)
1046 i_block = min(max_block, nmo - i + 1)
1047 DO j = 1, i_block
1048 IF (rst_unit > 0) READ (rst_unit) vecbuffer(1:nao, j)
1049 END DO
1050 IF (iv .EQ. ivec_tmp) THEN
1051 CALL para_env%bcast(vecbuffer)
1052 CALL cp_fm_set_submatrix(vec(ispin), vecbuffer, 1, i, nao, i_block)
1053 END IF
1054 END DO
1055 END DO
1056 IF (ivec .EQ. ivec_tmp) EXIT
1057 END DO
1058
1059 IF (iostat /= 0) THEN
1060 IF (iounit > 0) WRITE (iounit, "(T2,A)") &
1061 "LINRES| Restart file <"//trim(adjustl(filename))//"> not found"
1062 END IF
1063
1064 DEALLOCATE (vecbuffer)
1065
1066 END IF
1067
1068 IF (para_env%is_source()) THEN
1069 IF (file_exists) CALL close_file(unit_number=rst_unit)
1070 END IF
1071
1072 CALL timestop(handle)
1073
1074 END SUBROUTINE linres_read_restart
1075
1076! **************************************************************************************************
1077!> \brief ...
1078!> \param p_env ...
1079!> \param linres_control ...
1080!> \param nspins ...
1081! **************************************************************************************************
1082 SUBROUTINE check_p_env_init(p_env, linres_control, nspins)
1083 !
1084 TYPE(qs_p_env_type) :: p_env
1085 TYPE(linres_control_type), INTENT(IN) :: linres_control
1086 INTEGER, INTENT(IN) :: nspins
1087
1088 INTEGER :: ispin, ncol, nrow
1089
1090 IF (linres_control%preconditioner_type /= ot_precond_none) THEN
1091 cpassert(ASSOCIATED(p_env%preconditioner))
1092 DO ispin = 1, nspins
1093 CALL cp_fm_get_info(p_env%PS_psi0(ispin), nrow_global=nrow, ncol_global=ncol)
1094 cpassert(nrow == p_env%n_ao(ispin))
1095 cpassert(ncol == p_env%n_mo(ispin))
1096 END DO
1097 END IF
1098
1099 END SUBROUTINE check_p_env_init
1100
1101END MODULE qs_linres_methods
cp_fm_basic_linalg::cp_fm_trace
Definition cp_fm_basic_linalg.F:74
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
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_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:744
cp_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:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:320
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1016
cp_fm_types::cp_fm_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:768
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:901
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:167
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:803
cp_output_handling::cp_print_key_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:704
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1013
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:467
input_constants::do_loc_none
integer, parameter, public do_loc_none
Definition input_constants.F:452
input_constants::op_loc_berry
integer, parameter, public op_loc_berry
Definition input_constants.F:467
input_constants::ot_precond_solver_default
integer, parameter, public ot_precond_solver_default
Definition input_constants.F:520
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:513
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:724
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:1040
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:106
machine::m_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition machine.F:123
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
preconditioner
computes preconditioners, and implements methods to apply them currently used in qs_ot
Definition preconditioner.F:15
preconditioner::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_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
qs_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)
...
Definition qs_gapw_densities.F:49
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:808
qs_linres_methods::linres_read_restart
subroutine, public linres_read_restart(qs_env, linres_section, vec, ivec, tag, ind)
...
Definition qs_linres_methods.F:922
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:398
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:317
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:375
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
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:3381
cp_control_types::dft_control_type
Definition cp_control_types.F:559
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:116
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
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:215
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