(git:ccc2433)
qs_tddfpt_eigensolver.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 MODULE qs_tddfpt_eigensolver
10  USE cp_blacs_env, ONLY: cp_blacs_env_type
11  USE cp_control_types, ONLY: dft_control_type,&
12  tddfpt_control_type
13  USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t,&
14  cp_dbcsr_sm_fm_multiply
15  USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add,&
16  cp_fm_symm,&
17  cp_fm_trace
18  USE cp_fm_diag, ONLY: cp_fm_syevd
19  USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
20  fm_pools_create_fm_vect,&
21  fm_pools_give_back_fm_vect
22  USE cp_fm_struct, ONLY: cp_fm_struct_create,&
23  cp_fm_struct_p_type,&
24  cp_fm_struct_release,&
25  cp_fm_struct_type
26  USE cp_fm_types, ONLY: cp_fm_create,&
27  cp_fm_get_element,&
28  cp_fm_release,&
29  cp_fm_set_all,&
30  cp_fm_set_element,&
31  cp_fm_to_fm,&
32  cp_fm_type
33  USE cp_log_handling, ONLY: cp_logger_get_default_io_unit,&
34  cp_to_string
35  USE dbcsr_api, ONLY: dbcsr_p_type,&
36  dbcsr_set
37  USE input_constants, ONLY: tddfpt_davidson,&
38  tddfpt_lanczos
39  USE kinds, ONLY: default_string_length,&
40  dp
41  USE message_passing, ONLY: mp_para_env_type
42  USE physcon, ONLY: evolt
43  USE qs_environment_types, ONLY: get_qs_env,&
44  qs_environment_type
45  USE qs_matrix_pools, ONLY: mpools_get
46  USE qs_p_env_methods, ONLY: p_op_l1,&
47  p_op_l2,&
48  p_postortho,&
49  p_preortho
50  USE qs_p_env_types, ONLY: qs_p_env_type
51  USE qs_tddfpt_types, ONLY: tddfpt_env_type
52  USE qs_tddfpt_utils, ONLY: co_initial_guess,&
53  normalize,&
54  reorthogonalize
55 #include "./base/base_uses.f90"
56 
57  IMPLICIT NONE
58 
59  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt_eigensolver'
60 
61  PRIVATE
62 
63  PUBLIC :: eigensolver
64 
65 CONTAINS
66 
67 ! **************************************************************************************************
68 !> \brief ...
69 !> \param p_env ...
70 !> \param qs_env ...
71 !> \param t_env ...
72 ! **************************************************************************************************
73  SUBROUTINE eigensolver(p_env, qs_env, t_env)
74 
75  TYPE(qs_p_env_type) :: p_env
76  TYPE(qs_environment_type), POINTER :: qs_env
77  TYPE(tddfpt_env_type), INTENT(INOUT) :: t_env
78 
79  CHARACTER(len=*), PARAMETER :: routinen = 'eigensolver'
80 
81  INTEGER :: handle, n_ev, nspins, output_unit, &
82  restarts
83  LOGICAL :: do_kernel_save
84  REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ievals
85  TYPE(dft_control_type), POINTER :: dft_control
86 
87  CALL timeset(routinen, handle)
88 
89  NULLIFY (dft_control)
90 
91  output_unit = cp_logger_get_default_io_unit()
92 
93  CALL get_qs_env(qs_env, dft_control=dft_control)
94  n_ev = dft_control%tddfpt_control%n_ev
95  nspins = dft_control%nspins
96 
97  ALLOCATE (ievals(n_ev))
98 
99  !---------------!
100  ! initial guess !
101  !---------------!
102  do_kernel_save = dft_control%tddfpt_control%do_kernel
103  dft_control%tddfpt_control%do_kernel = .false.
104  IF (output_unit > 0) THEN
105  WRITE (output_unit, *) " Generating initial guess"
106  WRITE (output_unit, *)
107  END IF
108  IF (ASSOCIATED(dft_control%tddfpt_control%lumos)) THEN
109  CALL co_initial_guess(t_env%evecs, ievals, n_ev, qs_env)
110  ELSE
111  IF (output_unit > 0) WRITE (output_unit, *) "LUMOS are needed in TDDFPT!"
112  cpabort("")
113  END IF
114  DO restarts = 1, dft_control%tddfpt_control%n_restarts
115  IF (iterative_solver(ievals, t_env, p_env, qs_env, ievals)) EXIT
116  IF (output_unit > 0) THEN
117  WRITE (output_unit, *) " Restarting"
118  WRITE (output_unit, *)
119  END IF
120  END DO
121  dft_control%tddfpt_control%do_kernel = do_kernel_save
122 
123  !-----------------!
124  ! call the solver !
125  !-----------------!
126  IF (output_unit > 0) THEN
127  WRITE (output_unit, *)
128  WRITE (output_unit, *) " Doing TDDFPT calculation"
129  WRITE (output_unit, *)
130  END IF
131  DO restarts = 1, dft_control%tddfpt_control%n_restarts
132  IF (iterative_solver(ievals, t_env, p_env, qs_env, t_env%evals)) EXIT
133  IF (output_unit > 0) THEN
134  WRITE (output_unit, *) " Restarting"
135  WRITE (output_unit, *)
136  END IF
137  END DO
138 
139  !---------!
140  ! cleanup !
141  !---------!
142  DEALLOCATE (ievals)
143 
144  CALL timestop(handle)
145 
146  END SUBROUTINE eigensolver
147 
148  ! in_evals : approximations to the eigenvalues for the preconditioner
149  ! t_env : TD-DFT environment values
150  ! p_env : perturbation environment values
151  ! qs_env : general Quickstep environment values
152  ! out_evals : the resulting eigenvalues
153  ! error : used for error handling
154  !
155  ! res : the function will return wheter the eigenvalues are converged or not
156 
157 ! **************************************************************************************************
158 !> \brief ...
159 !> \param in_evals ...
160 !> \param t_env ...
161 !> \param p_env ...
162 !> \param qs_env ...
163 !> \param out_evals ...
164 !> \return ...
165 ! **************************************************************************************************
166  FUNCTION iterative_solver(in_evals, &
167  t_env, p_env, qs_env, &
168  out_evals) RESULT(res)
169 
170  REAL(kind=dp), DIMENSION(:) :: in_evals
171  TYPE(tddfpt_env_type), INTENT(INOUT) :: t_env
172  TYPE(qs_p_env_type) :: p_env
173  TYPE(qs_environment_type), POINTER :: qs_env
174  REAL(kind=dp), DIMENSION(:), OPTIONAL :: out_evals
175  LOGICAL :: res
176 
177  CHARACTER(len=*), PARAMETER :: routinen = 'iterative_solver', &
178  routinep = modulen//':'//routinen
179 
180  CHARACTER :: mode
181  INTEGER :: col, handle, i, iev, iter, j, k, &
182  max_krylovspace_dim, max_kv, n_ev, &
183  n_kv, nspins, output_unit, row, spin
184  INTEGER, ALLOCATABLE, DIMENSION(:) :: must_improve
185  REAL(dp) :: atilde_ij, convergence, tmp, tmp2
186  REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals_difference, evals_tmp
187  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: evals
188  TYPE(cp_blacs_env_type), POINTER :: blacs_env
189  TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools
190  TYPE(cp_fm_struct_p_type), ALLOCATABLE, &
191  DIMENSION(:) :: kv_fm_struct
192  TYPE(cp_fm_struct_type), POINTER :: tilde_fm_struct
193  TYPE(cp_fm_type) :: atilde, us
194  TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: r, x
195  TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: ab, b, sb
196  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
197  TYPE(dft_control_type), POINTER :: dft_control
198  TYPE(mp_para_env_type), POINTER :: para_env
199  TYPE(tddfpt_control_type), POINTER :: tddfpt_control
200 
201  res = .false.
202 
203  CALL timeset(routinen, handle)
204 
205  NULLIFY (ao_mo_fm_pools, tddfpt_control, &
206  tilde_fm_struct, matrix_s, dft_control, &
207  para_env, blacs_env)
208 
209  CALL get_qs_env(qs_env, &
210  matrix_s=matrix_s, &
211  dft_control=dft_control, &
212  para_env=para_env, &
213  blacs_env=blacs_env)
214 
215  tddfpt_control => dft_control%tddfpt_control
216  output_unit = cp_logger_get_default_io_unit()
217  n_ev = tddfpt_control%n_ev
218  nspins = dft_control%nspins
219 
220  IF (dft_control%tddfpt_control%diag_method == tddfpt_lanczos) THEN
221  mode = 'L'
222  ELSE IF (dft_control%tddfpt_control%diag_method == tddfpt_davidson) THEN
223  mode = 'D'
224  END IF
225 
226  !-----------------------------------------!
227  ! determine the size of the problem !
228  ! and how many krylov space vetors to use !
229  !-----------------------------------------!
230  max_krylovspace_dim = sum(p_env%n_ao(1:nspins)*p_env%n_mo(1:nspins))
231  max_kv = tddfpt_control%max_kv
232  IF (max_krylovspace_dim <= max_kv) THEN
233  max_kv = max_krylovspace_dim
234  IF (output_unit > 0) THEN
235  WRITE (output_unit, *) " Setting the maximum number of krylov vectors to ", max_kv, "!!"
236  END IF
237  END IF
238 
239  !----------------------!
240  ! allocate the vectors !
241  !----------------------!
242  CALL mpools_get(qs_env%mpools, ao_mo_fm_pools=ao_mo_fm_pools)
243  CALL fm_pools_create_fm_vect(ao_mo_fm_pools, x, name=routinep//":X")
244  CALL fm_pools_create_fm_vect(ao_mo_fm_pools, r, name=routinep//":R")
245 
246  ALLOCATE (evals_difference(n_ev))
247 
248  ALLOCATE (must_improve(n_ev))
249 
250  ALLOCATE (evals(max_kv, 0:max_kv))
251  ALLOCATE (evals_tmp(max_kv))
252 
253  ALLOCATE (b(max_kv, nspins), ab(max_kv, nspins), &
254  sb(max_kv, nspins))
255 
256  ALLOCATE (kv_fm_struct(nspins))
257 
258  DO spin = 1, nspins
259  CALL cp_fm_struct_create(kv_fm_struct(spin)%struct, para_env, blacs_env, &
260  p_env%n_ao(spin), p_env%n_mo(spin))
261  END DO
262 
263  IF (output_unit > 0) THEN
264  WRITE (output_unit, '(2X,A,T69,A)') &
265  "nvec", "Convergence"
266  WRITE (output_unit, '(2X,A)') &
267  "-----------------------------------------------------------------------------"
268  END IF
269 
270  iter = 1
271  k = 0
272  n_kv = n_ev
273  iteration: DO
274 
275  CALL allocate_krylov_vectors(b, "b-", k + 1, n_kv, nspins, kv_fm_struct)
276  CALL allocate_krylov_vectors(ab, "Ab-", k + 1, n_kv, nspins, kv_fm_struct)
277  CALL allocate_krylov_vectors(sb, "Sb-", k + 1, n_kv, nspins, kv_fm_struct)
278 
279  DO i = 1, n_kv
280  k = k + 1
281 
282  IF (k <= SIZE(t_env%evecs, 1)) THEN ! the first iteration
283 
284  ! take the initial guess
285  DO spin = 1, nspins
286  CALL cp_fm_to_fm(t_env%evecs(k, spin), b(k, spin))
287  END DO
288 
289  ELSE
290 
291  ! create a new vector
292  IF (mode == 'L') THEN
293 
294  DO spin = 1, nspins
295  IF (tddfpt_control%invert_S) THEN
296  CALL cp_fm_symm('L', 'U', p_env%n_ao(spin), p_env%n_mo(spin), &
297  1.0_dp, t_env%invS(spin), ab(k - 1, spin), &
298  0.0_dp, b(k, spin))
299  ELSE
300  CALL cp_fm_to_fm(ab(k - 1, spin), b(k, spin))
301  END IF
302  END DO
303 
304  ELSE IF (mode == 'D') THEN
305 
306  iev = must_improve(i)
307  ! create the new davidson vector
308  DO spin = 1, nspins
309 
310  CALL cp_fm_set_all(r(spin), 0.0_dp)
311  DO j = 1, k - i
312  CALL cp_fm_to_fm(ab(j, spin), x(spin))
313  CALL cp_fm_scale_and_add(1.0_dp, x(spin), &
314  -evals(iev, iter - 1), sb(j, spin))
315  CALL cp_fm_get_element(us, j, iev, tmp)
316  CALL cp_fm_scale_and_add(1.0_dp, r(spin), &
317  tmp, x(spin))
318  END DO
319 
320  IF (tddfpt_control%invert_S) THEN
321  CALL cp_fm_symm('L', 'U', p_env%n_ao(spin), p_env%n_mo(spin), &
322  1.0_dp, t_env%invS(spin), r(spin), &
323  0.0_dp, x(spin))
324  ELSE
325  CALL cp_fm_to_fm(r(spin), x(spin))
326  END IF
327 
328  !----------------!
329  ! preconditioner !
330  !----------------!
331  IF (dft_control%tddfpt_control%precond) THEN
332  DO col = 1, p_env%n_mo(spin)
333  IF (col <= n_ev) THEN
334  tmp2 = abs(evals(iev, iter - 1) - in_evals(col))
335  ELSE
336  tmp2 = abs(evals(iev, iter - 1) - (in_evals(n_ev) + 10.0_dp))
337  END IF
338  ! protect against division by 0 by a introducing a cutoff.
339  tmp2 = max(tmp2, 100*epsilon(1.0_dp))
340  DO row = 1, p_env%n_ao(spin)
341  CALL cp_fm_get_element(x(spin), row, col, tmp)
342  CALL cp_fm_set_element(b(k, spin), row, col, tmp/tmp2)
343  END DO
344  END DO
345  ELSE
346  CALL cp_fm_to_fm(x(spin), b(k, spin))
347  END IF
348 
349  END DO
350 
351  ELSE
352  IF (output_unit > 0) WRITE (output_unit, *) "unknown mode"
353  cpabort("")
354  END IF
355 
356  END IF
357 
358  CALL p_preortho(p_env, qs_env, b(k, :))
359  DO j = 1, tddfpt_control%n_reortho
360  CALL reorthogonalize(b(k, :), b, sb, r, k - 1) ! R is temp
361  END DO
362  CALL normalize(b(k, :), r, matrix_s) ! R is temp
363  DO spin = 1, nspins
364  CALL cp_fm_to_fm(b(k, spin), x(spin))
365  END DO
366  CALL apply_op(x, ab(k, :), p_env, qs_env, &
367  dft_control%tddfpt_control%do_kernel)
368  CALL p_postortho(p_env, qs_env, ab(k, :))
369  DO spin = 1, nspins
370  CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, &
371  b(k, spin), &
372  sb(k, spin), &
373  p_env%n_mo(spin))
374  END DO
375  END DO
376 
377  !--------------------------------------------!
378  ! deallocate memory for the reduced matrices !
379  !--------------------------------------------!
380  CALL cp_fm_release(atilde)
381  CALL cp_fm_release(us)
382  IF (ASSOCIATED(tilde_fm_struct)) CALL cp_fm_struct_release(tilde_fm_struct)
383 
384  !------------------------------------------!
385  ! allocate memory for the reduced matrices !
386  !------------------------------------------!
387  CALL cp_fm_struct_create(tilde_fm_struct, para_env, blacs_env, k, k)
388  CALL cp_fm_create(atilde, &
389  tilde_fm_struct, &
390  routinep//"Atilde")
391  CALL cp_fm_create(us, &
392  tilde_fm_struct, &
393  routinep//"Us")
394 
395  !---------------------------------------!
396  ! calc the matrix Atilde = transp(b)*Ab !
397  !---------------------------------------!
398  DO i = 1, k
399  DO j = 1, k
400  atilde_ij = 0.0_dp
401  DO spin = 1, nspins
402  CALL cp_fm_trace(b(i, spin), ab(j, spin), tmp)
403  atilde_ij = atilde_ij + tmp
404  END DO
405  CALL cp_fm_set_element(atilde, i, j, atilde_ij)
406  END DO
407  END DO
408 
409  !--------------------!
410  ! diagonalize Atilde !
411  !--------------------!
412  evals_tmp(:) = evals(:, iter)
413  CALL cp_fm_syevd(atilde, us, evals_tmp(:))
414  evals(:, iter) = evals_tmp(:)
415 
416  !-------------------!
417  ! check convergence !
418  !-------------------!
419  evals_difference = 1.0_dp
420  IF (iter /= 1) THEN
421 
422  evals_difference(:) = abs((evals(1:n_ev, iter - 1) - evals(1:n_ev, iter)))
423  ! For debugging
424  IF (output_unit > 0) THEN
425  WRITE (output_unit, *)
426  DO i = 1, n_ev
427  WRITE (output_unit, '(2X,F10.7,T69,ES11.4)') evals(i, iter)*evolt, evals_difference(i)
428  END DO
429  WRITE (output_unit, *)
430  END IF
431 
432  convergence = maxval(evals_difference)
433  IF (output_unit > 0) WRITE (output_unit, '(2X,I4,T69,ES11.4)') k, convergence
434 
435  IF (convergence < tddfpt_control%tolerance) THEN
436  res = .true.
437  EXIT iteration
438  END IF
439  END IF
440 
441  IF (mode == 'L') THEN
442  n_kv = 1
443  ELSE
444  must_improve = 0
445  DO i = 1, n_ev
446  IF (evals_difference(i) > tddfpt_control%tolerance) must_improve(i) = 1
447  END DO
448 !! Set must_improve to 1 if all the vectors should
449 !! be updated in one iteration.
450 !! must_improve = 1
451  n_kv = sum(must_improve)
452  j = 1
453  DO i = 1, n_ev
454  IF (must_improve(i) == 1) THEN
455  must_improve(j) = i
456  j = j + 1
457  END IF
458  END DO
459  END IF
460 
461  IF (k + n_kv > max_kv) EXIT iteration
462 
463  iter = iter + 1
464 
465  END DO iteration
466 
467  IF (PRESENT(out_evals)) THEN
468  out_evals(1:n_ev) = evals(1:n_ev, iter)
469  END IF
470 
471  DO spin = 1, nspins
472  DO j = 1, n_ev
473  CALL cp_fm_set_all(t_env%evecs(j, spin), 0.0_dp)
474  DO i = 1, k
475  CALL cp_fm_get_element(us, i, j, tmp)
476  CALL cp_fm_scale_and_add(1.0_dp, t_env%evecs(j, spin), &
477  tmp, b(i, spin))
478  END DO
479  END DO
480  END DO
481 
482  !----------!
483  ! clean up !
484  !----------!
485  CALL cp_fm_release(atilde)
486  CALL cp_fm_release(us)
487  IF (ASSOCIATED(tilde_fm_struct)) CALL cp_fm_struct_release(tilde_fm_struct)
488  CALL fm_pools_give_back_fm_vect(ao_mo_fm_pools, x)
489  CALL fm_pools_give_back_fm_vect(ao_mo_fm_pools, r)
490  DO spin = 1, nspins
491  CALL cp_fm_struct_release(kv_fm_struct(spin)%struct)
492  END DO
493  CALL cp_fm_release(b)
494  CALL cp_fm_release(ab)
495  CALL cp_fm_release(sb)
496  DEALLOCATE (evals, evals_tmp, evals_difference, must_improve, kv_fm_struct)
497 
498  CALL timestop(handle)
499 
500  END FUNCTION iterative_solver
501 
502  ! X : the vector on which to apply the op
503  ! R : the result
504  ! t_env : td-dft environment (mainly control information)
505  ! p_env : perturbation environment (variables)
506  ! both of these carry info for the tddfpt calculation
507  ! qs_env : info about a quickstep ground state calculation
508 
509 ! **************************************************************************************************
510 !> \brief ...
511 !> \param X ...
512 !> \param R ...
513 !> \param p_env ...
514 !> \param qs_env ...
515 !> \param do_kernel ...
516 ! **************************************************************************************************
517  SUBROUTINE apply_op(X, R, p_env, qs_env, do_kernel)
518 
519  TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: x, r
520  TYPE(qs_p_env_type) :: p_env
521  TYPE(qs_environment_type), POINTER :: qs_env
522  LOGICAL, INTENT(IN) :: do_kernel
523 
524  CHARACTER(LEN=*), PARAMETER :: routinen = 'apply_op'
525 
526  INTEGER :: handle, nspins, spin
527  INTEGER, SAVE :: counter = 0
528  TYPE(dft_control_type), POINTER :: dft_control
529 
530  NULLIFY (dft_control)
531 
532  CALL timeset(routinen, handle)
533 
534  counter = counter + 1
535  CALL get_qs_env(qs_env, dft_control=dft_control)
536  nspins = dft_control%nspins
537 
538  !------------!
539  ! R = HX-SXL !
540  !------------!
541  CALL p_op_l1(p_env, qs_env, x, r) ! acts on both spins, result in R
542 
543  !-----------------!
544  ! calc P1 and !
545  ! R = R + K(P1)*C !
546  !-----------------!
547  IF (do_kernel) THEN
548  DO spin = 1, nspins
549  CALL dbcsr_set(p_env%p1(spin)%matrix, 0.0_dp) ! optimize?
550  CALL cp_dbcsr_plus_fm_fm_t(p_env%p1(spin)%matrix, &
551  matrix_v=p_env%psi0d(spin), &
552  matrix_g=x(spin), &
553  ncol=p_env%n_mo(spin), &
554  symmetry_mode=1)
555  END DO
556  DO spin = 1, nspins
557  CALL cp_fm_set_all(x(spin), 0.0_dp)
558  END DO
559  CALL p_op_l2(p_env, qs_env, p_env%p1, x, &
560  alpha=1.0_dp, beta=0.0_dp) ! X = beta*X + alpha*K(P1)*C
561  DO spin = 1, nspins
562  CALL cp_fm_scale_and_add(1.0_dp, r(spin), &
563  1.0_dp, x(spin)) ! add X to R
564  END DO
565  END IF
566 
567  CALL timestop(handle)
568 
569  END SUBROUTINE apply_op
570 
571 ! **************************************************************************************************
572 !> \brief ...
573 !> \param vectors ...
574 !> \param vectors_name ...
575 !> \param startv ...
576 !> \param n_v ...
577 !> \param nspins ...
578 !> \param fm_struct ...
579 ! **************************************************************************************************
580  SUBROUTINE allocate_krylov_vectors(vectors, vectors_name, &
581  startv, n_v, nspins, fm_struct)
582 
583  TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: vectors
584  CHARACTER(LEN=*), INTENT(IN) :: vectors_name
585  INTEGER, INTENT(IN) :: startv, n_v, nspins
586  TYPE(cp_fm_struct_p_type), DIMENSION(:), &
587  INTENT(IN) :: fm_struct
588 
589  CHARACTER(LEN=*), PARAMETER :: routinen = 'allocate_krylov_vectors', &
590  routinep = modulen//':'//routinen
591 
592  CHARACTER(LEN=default_string_length) :: mat_name
593  INTEGER :: index, spin
594 
595  DO spin = 1, nspins
596  DO index = startv, startv + n_v - 1
597  mat_name = routinep//vectors_name//trim(cp_to_string(index)) &
598  //","//trim(cp_to_string(spin))
599  CALL cp_fm_create(vectors(index, spin), &
600  fm_struct(spin)%struct, mat_name)
601  IF (.NOT. ASSOCIATED(vectors(index, spin)%matrix_struct)) &
602  cpabort("Could not allocate "//trim(mat_name)//".")
603  END DO
604  END DO
605 
606  END SUBROUTINE allocate_krylov_vectors
607 
608 END MODULE qs_tddfpt_eigensolver
cp_blacs_env
methods related to the blacs parallel environment
Definition: cp_blacs_env.F:15
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_dbcsr_operations::cp_dbcsr_plus_fm_fm_t
subroutine, public cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
performs the multiplication sparse_matrix+dense_mat*dens_mat^T if matrix_g is not explicitly given,...
Definition: cp_dbcsr_operations.F:887
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_basic_linalg::cp_fm_symm
subroutine, public cp_fm_symm(side, uplo, m, n, alpha, matrix_a, matrix_b, beta, matrix_c)
computes matrix_c = beta * matrix_c + alpha * matrix_a * matrix_b computes matrix_c = beta * matrix_c...
Definition: cp_fm_basic_linalg.F:576
cp_fm_diag
used for collecting some of the diagonalization schemes available for cp_fm_type. cp_fm_power also mo...
Definition: cp_fm_diag.F:17
cp_fm_diag::cp_fm_syevd
subroutine, public cp_fm_syevd(matrix, eigenvectors, eigenvalues, info)
Computes all eigenvalues and vectors of a real symmetric matrix significantly faster than syevx,...
Definition: cp_fm_diag.F:413
cp_fm_pool_types
pool for for elements that are retained and released
Definition: cp_fm_pool_types.F:14
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_element
subroutine, public cp_fm_get_element(matrix, irow_global, icol_global, alpha, local)
returns an element of a fm this value is valid on every cpu using this call is expensive
Definition: cp_fm_types.F:643
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition: cp_fm_types.F:535
cp_fm_types::cp_fm_set_element
subroutine, public cp_fm_set_element(matrix, irow_global, icol_global, alpha)
sets an element of a matrix
Definition: cp_fm_types.F:700
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_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition: cp_log_handling.F:515
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition: input_constants.F:17
input_constants::tddfpt_lanczos
integer, parameter, public tddfpt_lanczos
Definition: input_constants.F:579
input_constants::tddfpt_davidson
integer, parameter, public tddfpt_davidson
Definition: input_constants.F:579
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
message_passing
Interface to the message passing library MPI.
Definition: message_passing.F:23
physcon
Definition of physical constants:
Definition: physcon.F:68
physcon::evolt
real(kind=dp), parameter, public evolt
Definition: physcon.F:183
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_matrix_pools
wrapper for the pools of matrixes
Definition: qs_matrix_pools.F:14
qs_matrix_pools::mpools_get
subroutine, public mpools_get(mpools, ao_mo_fm_pools, ao_ao_fm_pools, mo_mo_fm_pools, ao_mosub_fm_pools, mosub_mosub_fm_pools, maxao_maxmo_fm_pool, maxao_maxao_fm_pool, maxmo_maxmo_fm_pool)
returns various attributes of the mpools (notably the pools contained in it)
Definition: qs_matrix_pools.F:141
qs_p_env_methods
Utility functions for the perturbation calculations.
Definition: qs_p_env_methods.F:16
qs_p_env_methods::p_op_l1
subroutine, public p_op_l1(p_env, qs_env, v, res)
Evaluates Fv (S_mo)^-1 - Sv(epsilon) and stores it in res.
Definition: qs_p_env_methods.F:680
qs_p_env_methods::p_postortho
subroutine, public p_postortho(p_env, qs_env, v, n_cols)
does a postorthogonalization on the given matrix vector: v = (I-SP) v
Definition: qs_p_env_methods.F:958
qs_p_env_methods::p_op_l2
subroutine, public p_op_l2(p_env, qs_env, p1, res, alpha, beta)
evaluates res = alpha kpp1(v)*psi0 + beta res with kpp1 evaluated with p=qs_envrhorho_ao,...
Definition: qs_p_env_methods.F:785
qs_p_env_methods::p_preortho
subroutine, public p_preortho(p_env, qs_env, v, n_cols)
does a preorthogonalization of the given matrix: v = (I-PS)v
Definition: qs_p_env_methods.F:866
qs_p_env_types
basis types for the calculation of the perturbation of density theory.
Definition: qs_p_env_types.F:14
qs_tddfpt_eigensolver
Definition: qs_tddfpt_eigensolver.F:9
qs_tddfpt_eigensolver::eigensolver
subroutine, public eigensolver(p_env, qs_env, t_env)
...
Definition: qs_tddfpt_eigensolver.F:74
qs_tddfpt_types
Definition: qs_tddfpt_types.F:9
qs_tddfpt_utils
Definition: qs_tddfpt_utils.F:12
qs_tddfpt_utils::reorthogonalize
subroutine, public reorthogonalize(X, V_set, SV_set, work, n)
...
Definition: qs_tddfpt_utils.F:409
qs_tddfpt_utils::co_initial_guess
subroutine, public co_initial_guess(matrices, energies, n_v, qs_env)
...
Definition: qs_tddfpt_utils.F:150
qs_tddfpt_utils::normalize
subroutine, public normalize(X, tmp_vec, metric)
...
Definition: qs_tddfpt_utils.F:369
qs_tddfpt_types::tddfpt_env_type
Definition: qs_tddfpt_types.F:32