(git:b195825)
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 ! **************************************************************************************************
15 MODULE 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 
100 CONTAINS
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 
1101 END MODULE qs_linres_methods
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:101
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