(git:f2099e5)
Loading...
Searching...
No Matches
qs_linres_polar_utils.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Polarizability calculation by dfpt
10!> Initialization of the polar_env,
11!> Perturbation Hamiltonian by application of the Berry phase operator to psi0
12!> Write output
13!> Deallocate everything
14!> periodic Raman SL February 2013
15!> \note
16! **************************************************************************************************
17MODULE qs_linres_polar_utils
18 USE bibliography, ONLY: luber2014,&
19 cite_reference
20 USE cell_types, ONLY: cell_type
21 USE cp_control_types, ONLY: dft_control_type
22 USE cp_dbcsr_api, ONLY: dbcsr_p_type
23 USE cp_fm_basic_linalg, ONLY: cp_fm_trace
24 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
25 cp_fm_struct_release,&
26 cp_fm_struct_type
27 USE cp_fm_types, ONLY: cp_fm_create,&
28 cp_fm_get_info,&
29 cp_fm_release,&
30 cp_fm_set_all,&
31 cp_fm_to_fm,&
32 cp_fm_type
33 USE cp_log_handling, ONLY: cp_get_default_logger,&
34 cp_logger_get_default_io_unit,&
35 cp_logger_type
36 USE cp_output_handling, ONLY: cp_p_file,&
37 cp_print_key_finished_output,&
38 cp_print_key_should_output,&
39 cp_print_key_unit_nr
40 USE cp_result_methods, ONLY: cp_results_erase,&
41 put_results
42 USE cp_result_types, ONLY: cp_result_type
43 USE force_env_types, ONLY: force_env_get,&
44 force_env_type
45 USE input_section_types, ONLY: section_vals_get_subs_vals,&
46 section_vals_type,&
47 section_vals_val_get
48 USE kinds, ONLY: default_string_length,&
49 dp
50 USE machine, ONLY: m_flush
51 USE mathconstants, ONLY: twopi
52 USE message_passing, ONLY: mp_para_env_type
53 USE physcon, ONLY: angstrom
54 USE qs_environment_types, ONLY: get_qs_env,&
55 qs_environment_type,&
56 set_qs_env
57 USE qs_linres_methods, ONLY: linres_read_restart,&
58 linres_solver,&
59 linres_write_restart
60 USE qs_linres_types, ONLY: get_polar_env,&
61 linres_control_type,&
62 polar_env_type,&
63 set_polar_env
64 USE qs_matrix_pools, ONLY: qs_matrix_pools_type
65 USE qs_mo_types, ONLY: get_mo_set,&
66 mo_set_type
67 USE qs_p_env_types, ONLY: qs_p_env_type
68#include "./base/base_uses.f90"
69
70 IMPLICIT NONE
71
72 PRIVATE
73
74 PUBLIC :: polar_env_init, polar_polar, polar_print, polar_response, write_polarisability_tensor
75
76 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_linres_polar_utils'
77
78CONTAINS
79
80! **************************************************************************************************
81!> \brief Initialize the polar environment
82!> \param qs_env ...
83!> \par History
84!> 06.2018 polar_env integrated into qs_env (MK)
85! **************************************************************************************************
86 SUBROUTINE polar_env_init(qs_env)
87
88 TYPE(qs_environment_type), POINTER :: qs_env
89
90 CHARACTER(LEN=*), PARAMETER :: routinen = 'polar_env_init'
91
92 INTEGER :: handle, idir, iounit, ispin, m, nao, &
93 nmo, nspins
94 TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
95 TYPE(cp_fm_type), POINTER :: mo_coeff
96 TYPE(cp_logger_type), POINTER :: logger
97 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
98 TYPE(dft_control_type), POINTER :: dft_control
99 TYPE(linres_control_type), POINTER :: linres_control
100 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
101 TYPE(polar_env_type), POINTER :: polar_env
102 TYPE(section_vals_type), POINTER :: lr_section, polar_section
103
104 CALL timeset(routinen, handle)
105
106 NULLIFY (dft_control)
107 NULLIFY (linres_control)
108 NULLIFY (logger)
109 NULLIFY (matrix_s)
110 NULLIFY (mos)
111 NULLIFY (polar_env)
112 NULLIFY (lr_section, polar_section)
113
114 logger => cp_get_default_logger()
115 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
116
117 iounit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
118 extension=".linresLog")
119
120 IF (iounit > 0) THEN
121 WRITE (iounit, "(/,(T2,A))") "POLAR| Starting polarizability calculation", &
122 "POLAR| Initialization of the polar environment"
123 END IF
124
125 polar_section => section_vals_get_subs_vals(qs_env%input, &
126 "PROPERTIES%LINRES%POLAR")
127
128 CALL get_qs_env(qs_env=qs_env, &
129 polar_env=polar_env, &
130 dft_control=dft_control, &
131 matrix_s=matrix_s, &
132 linres_control=linres_control, &
133 mos=mos)
134
135 ! Create polar environment if needed
136 IF (.NOT. ASSOCIATED(polar_env)) THEN
137 ALLOCATE (polar_env)
138 CALL set_qs_env(qs_env=qs_env, polar_env=polar_env)
139 END IF
140
141 nspins = dft_control%nspins
142
143 CALL section_vals_val_get(polar_section, "DO_RAMAN", l_val=polar_env%do_raman)
144 CALL section_vals_val_get(polar_section, "PERIODIC_DIPOLE_OPERATOR", l_val=polar_env%do_periodic)
145
146 ! Allocate components of the polar environment if needed
147 IF (.NOT. ASSOCIATED(polar_env%polar)) THEN
148 ALLOCATE (polar_env%polar(3, 3))
149 polar_env%polar(:, :) = 0.0_dp
150 END IF
151 IF (.NOT. ASSOCIATED(polar_env%dBerry_psi0)) THEN
152 ALLOCATE (polar_env%dBerry_psi0(3, nspins))
153 ELSE
154 ! Remove previous matrices
155 DO ispin = 1, nspins
156 DO idir = 1, 3
157 CALL cp_fm_release(polar_env%dBerry_psi0(idir, ispin))
158 END DO
159 END DO
160 END IF
161 IF (.NOT. ASSOCIATED(polar_env%psi1_dBerry)) THEN
162 ALLOCATE (polar_env%psi1_dBerry(3, nspins))
163 ELSE
164 ! Remove previous matrices
165 DO ispin = 1, nspins
166 DO idir = 1, 3
167 CALL cp_fm_release(polar_env%psi1_dBerry(idir, ispin))
168 END DO
169 END DO
170 END IF
171 DO ispin = 1, nspins
172 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=nmo)
173 CALL cp_fm_get_info(mo_coeff, ncol_global=m, nrow_global=nao)
174 NULLIFY (tmp_fm_struct)
175 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nao, &
176 ncol_global=m, &
177 context=mo_coeff%matrix_struct%context)
178 DO idir = 1, 3
179 CALL cp_fm_create(polar_env%dBerry_psi0(idir, ispin), tmp_fm_struct)
180 CALL cp_fm_create(polar_env%psi1_dBerry(idir, ispin), tmp_fm_struct)
181 END DO
182 CALL cp_fm_struct_release(tmp_fm_struct)
183 END DO
184
185 CALL cp_print_key_finished_output(iounit, logger, lr_section, &
186 "PRINT%PROGRAM_RUN_INFO")
187
188 CALL timestop(handle)
189
190 END SUBROUTINE polar_env_init
191
192! **************************************************************************************************
193!> \brief ...
194!> \param qs_env ...
195!> \par History
196!> 06.2018 polar_env integrated into qs_env (MK)
197! **************************************************************************************************
198 SUBROUTINE polar_polar(qs_env)
199
200 TYPE(qs_environment_type), POINTER :: qs_env
201
202 CHARACTER(LEN=*), PARAMETER :: routinen = 'polar_polar'
203
204 INTEGER :: handle, i, iounit, ispin, nspins, z
205 LOGICAL :: do_periodic, do_raman, run_stopped
206 REAL(dp) :: ptmp
207 REAL(dp), DIMENSION(:, :), POINTER :: polar, polar_tmp
208 TYPE(cell_type), POINTER :: cell
209 TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: dberry_psi0, psi1_dberry
210 TYPE(cp_logger_type), POINTER :: logger
211 TYPE(dft_control_type), POINTER :: dft_control
212 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
213 TYPE(polar_env_type), POINTER :: polar_env
214
215 CALL timeset(routinen, handle)
216
217 NULLIFY (cell, dft_control, polar, psi1_dberry, logger)
218 NULLIFY (mos, dberry_psi0)
219 logger => cp_get_default_logger()
220 iounit = cp_logger_get_default_io_unit(logger)
221
222 CALL get_qs_env(qs_env=qs_env, &
223 cell=cell, &
224 dft_control=dft_control, &
225 mos=mos, &
226 polar_env=polar_env)
227
228 nspins = dft_control%nspins
229
230 CALL get_polar_env(polar_env=polar_env, &
231 do_raman=do_raman, &
232 run_stopped=run_stopped)
233
234 IF (.NOT. run_stopped .AND. do_raman) THEN
235
236 CALL cite_reference(luber2014)
237
238 CALL get_polar_env(polar_env=polar_env, &
239 do_periodic=do_periodic, &
240 dberry_psi0=dberry_psi0, &
241 polar=polar, &
242 psi1_dberry=psi1_dberry)
243
244 ! Initialize
245 ALLOCATE (polar_tmp(3, 3))
246 polar_tmp(:, :) = 0.0_dp
247
248 DO i = 1, 3 ! directions of electric field
249 DO z = 1, 3 !dipole directions
250 DO ispin = 1, dft_control%nspins
251 !SL compute trace
252 ptmp = 0.0_dp
253 CALL cp_fm_trace(psi1_dberry(i, ispin), dberry_psi0(z, ispin), ptmp)
254 polar_tmp(i, z) = polar_tmp(i, z) - 2.0_dp*ptmp
255 END DO
256 END DO
257 END DO !spin
258
259 IF (do_periodic) THEN
260 polar(:, :) = matmul(matmul(cell%hmat, polar_tmp), transpose(cell%hmat))/(twopi*twopi)
261 ELSE
262 polar(:, :) = polar_tmp(:, :)
263 END IF
264 !SL evtl maxocc instead?
265 IF (dft_control%nspins == 1) THEN
266 polar(:, :) = 2.0_dp*polar(:, :)
267 END IF
268
269 IF (ASSOCIATED(polar_tmp)) THEN
270 DEALLOCATE (polar_tmp)
271 END IF
272
273 END IF ! do_raman
274
275 CALL timestop(handle)
276
277 END SUBROUTINE polar_polar
278
279! **************************************************************************************************
280!> \brief Print information related to the polarisability tensor
281!> \param qs_env ...
282!> \par History
283!> 06.2018 polar_env integrated into qs_env (MK)
284! **************************************************************************************************
285 SUBROUTINE polar_print(qs_env)
286
287 TYPE(qs_environment_type), POINTER :: qs_env
288
289 CHARACTER(LEN=default_string_length) :: description
290 INTEGER :: iounit, unit_p
291 LOGICAL :: do_raman, run_stopped
292 REAL(dp), DIMENSION(:, :), POINTER :: polar
293 TYPE(cp_logger_type), POINTER :: logger
294 TYPE(cp_result_type), POINTER :: results
295 TYPE(dft_control_type), POINTER :: dft_control
296 TYPE(mp_para_env_type), POINTER :: para_env
297 TYPE(polar_env_type), POINTER :: polar_env
298 TYPE(section_vals_type), POINTER :: polar_section
299
300 NULLIFY (logger, dft_control, para_env, results)
301
302 CALL get_qs_env(qs_env=qs_env, &
303 dft_control=dft_control, &
304 polar_env=polar_env, &
305 results=results, &
306 para_env=para_env)
307
308 logger => cp_get_default_logger()
309 iounit = cp_logger_get_default_io_unit(logger)
310
311 polar_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES%POLAR")
312
313 CALL get_polar_env(polar_env=polar_env, &
314 polar=polar, &
315 do_raman=do_raman, &
316 run_stopped=run_stopped)
317
318 IF (.NOT. run_stopped .AND. do_raman) THEN
319
320 description = "[POLAR]"
321 CALL cp_results_erase(results, description=description)
322 CALL put_results(results, description=description, values=polar(:, :))
323
324 IF (btest(cp_print_key_should_output(logger%iter_info, polar_section, &
325 "PRINT%POLAR_MATRIX"), cp_p_file)) THEN
326
327 unit_p = cp_print_key_unit_nr(logger, polar_section, "PRINT%POLAR_MATRIX", &
328 extension=".data", middle_name="raman", log_filename=.false.)
329 IF (unit_p > 0) THEN
330 IF (unit_p /= iounit) THEN
331 WRITE (unit_p, *)
332 WRITE (unit_p, '(T10,A)') 'POLARIZABILITY TENSOR (atomic units):'
333 WRITE (unit_p, '(T10,A,3F15.5)') "xx,yy,zz", polar(1, 1), polar(2, 2), polar(3, 3)
334 WRITE (unit_p, '(T10,A,3F15.5)') "xy,xz,yz", polar(1, 2), polar(1, 3), polar(2, 3)
335 WRITE (unit_p, '(T10,A,3F15.5)') "yx,zx,zy", polar(2, 1), polar(3, 1), polar(3, 2)
336 WRITE (unit_p, '(T10,A)') 'POLARIZABILITY TENSOR (Angstrom^3):'
337 WRITE (unit_p, '(T10,A,3F15.5)') "xx,yy,zz", polar(1, 1)*angstrom**3, &
338 polar(2, 2)*angstrom**3, polar(3, 3)*angstrom**3
339 WRITE (unit_p, '(T10,A,3F15.5)') "xy,xz,yz", polar(1, 2)*angstrom**3, &
340 polar(1, 3)*angstrom**3, polar(2, 3)*angstrom**3
341 WRITE (unit_p, '(T10,A,3F15.5)') "yx,zx,zy", polar(2, 1)*angstrom**3, &
342 polar(3, 1)*angstrom**3, polar(3, 2)*angstrom**3
343 CALL cp_print_key_finished_output(unit_p, logger, polar_section, &
344 "PRINT%POLAR_MATRIX")
345 END IF
346 END IF
347 END IF
348 IF (iounit > 0) THEN
349 WRITE (iounit, '(/,T2,A)') &
350 'POLAR| Polarizability tensor [a.u.]'
351 WRITE (iounit, '(T2,A,T24,3(1X,F18.12))') &
352 'POLAR| xx,yy,zz', polar(1, 1), polar(2, 2), polar(3, 3)
353 WRITE (iounit, '(T2,A,T24,3(1X,F18.12))') &
354 'POLAR| xy,xz,yz', polar(1, 2), polar(1, 3), polar(2, 3)
355 WRITE (iounit, '(T2,A,T24,3(1X,F18.12))') &
356 'POLAR| yx,zx,zy', polar(2, 1), polar(3, 1), polar(3, 2)
357 WRITE (iounit, '(/,T2,A)') &
358 'POLAR| Polarizability tensor [ang^3]'
359 WRITE (iounit, '(T2,A,T24,3(1X,F18.12))') &
360 'POLAR| xx,yy,zz', polar(1, 1)*angstrom**3, polar(2, 2)*angstrom**3, polar(3, 3)*angstrom**3
361 WRITE (iounit, '(T2,A,T24,3(1X,F18.12))') &
362 'POLAR| xy,xz,yz', polar(1, 2)*angstrom**3, polar(1, 3)*angstrom**3, polar(2, 3)*angstrom**3
363 WRITE (iounit, '(T2,A,T24,3(1X,F18.12))') &
364 'POLAR| yx,zx,zy', polar(2, 1)*angstrom**3, polar(3, 1)*angstrom**3, polar(3, 2)*angstrom**3
365 END IF
366 IF (iounit > 0) THEN
367 WRITE (unit=iounit, fmt="(T2,A,T61,E20.12)") ' POLAR : CheckSum =', sum(polar)
368 END IF
369 END IF
370
371 END SUBROUTINE polar_print
372
373! **************************************************************************************************
374!> \brief Calculate the polarisability tensor using response theory
375!> \param p_env ...
376!> \param qs_env ...
377!> \par History
378!> 06.2018 polar_env integrated into qs_env (MK)
379! **************************************************************************************************
380 SUBROUTINE polar_response(p_env, qs_env)
381
382 TYPE(qs_p_env_type) :: p_env
383 TYPE(qs_environment_type), POINTER :: qs_env
384
385 CHARACTER(LEN=*), PARAMETER :: routinen = 'polar_response'
386
387 INTEGER :: handle, idir, iounit, ispin, nao, nmo, &
388 nspins
389 LOGICAL :: do_periodic, do_raman, should_stop
390 TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
391 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: h1_psi0, psi0_order, psi1
392 TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: dberry_psi0, psi1_dberry
393 TYPE(cp_fm_type), POINTER :: mo_coeff
394 TYPE(cp_logger_type), POINTER :: logger
395 TYPE(dft_control_type), POINTER :: dft_control
396 TYPE(linres_control_type), POINTER :: linres_control
397 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
398 TYPE(mp_para_env_type), POINTER :: para_env
399 TYPE(polar_env_type), POINTER :: polar_env
400 TYPE(qs_matrix_pools_type), POINTER :: mpools
401 TYPE(section_vals_type), POINTER :: lr_section, polar_section
402
403 CALL timeset(routinen, handle)
404
405 NULLIFY (dft_control, linres_control, lr_section, polar_section)
406 NULLIFY (logger, mpools, mo_coeff, para_env)
407 NULLIFY (tmp_fm_struct, psi1_dberry, dberry_psi0)
408
409 logger => cp_get_default_logger()
410 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
411 polar_section => section_vals_get_subs_vals(qs_env%input, &
412 "PROPERTIES%LINRES%POLAR")
413
414 iounit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
415 extension=".linresLog")
416 IF (iounit > 0) THEN
417 WRITE (unit=iounit, fmt="(T2,A,/)") &
418 "POLAR| Self consistent optimization of the response wavefunctions"
419 END IF
420
421 CALL get_qs_env(qs_env=qs_env, &
422 dft_control=dft_control, &
423 mpools=mpools, &
424 linres_control=linres_control, &
425 mos=mos, &
426 polar_env=polar_env, &
427 para_env=para_env)
428
429 nspins = dft_control%nspins
430
431 CALL get_polar_env(polar_env=polar_env, do_raman=do_raman, do_periodic=do_periodic)
432
433 ! Allocate the vectors
434 ALLOCATE (psi0_order(nspins))
435 ALLOCATE (psi1(nspins), h1_psi0(nspins))
436 DO ispin = 1, nspins
437 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
438 psi0_order(ispin) = mo_coeff
439 CALL cp_fm_get_info(mo_coeff, ncol_global=nmo, nrow_global=nao)
440 NULLIFY (tmp_fm_struct)
441 CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nao, &
442 ncol_global=nmo, &
443 context=mo_coeff%matrix_struct%context)
444 CALL cp_fm_create(psi1(ispin), tmp_fm_struct)
445 CALL cp_fm_create(h1_psi0(ispin), tmp_fm_struct)
446 CALL cp_fm_struct_release(tmp_fm_struct)
447 END DO
448
449 IF (do_raman) THEN
450 CALL get_polar_env(polar_env=polar_env, &
451 psi1_dberry=psi1_dberry, &
452 dberry_psi0=dberry_psi0)
453 DO idir = 1, 3
454 DO ispin = 1, nspins
455 CALL cp_fm_set_all(psi1_dberry(idir, ispin), 0.0_dp)
456 END DO
457 END DO
458 ! Restart
459 IF (linres_control%linres_restart) THEN
460 DO idir = 1, 3
461 CALL linres_read_restart(qs_env, lr_section, psi1_dberry(idir, :), idir, "psi1_dBerry")
462 END DO
463 END IF
464 loop_idir: DO idir = 1, 3
465 IF (iounit > 0) THEN
466 IF (do_periodic) THEN
467 WRITE (iounit, "(/,T2,A)") &
468 "POLAR| Response to the perturbation operator Berry phase_"//achar(idir + 119)
469 ELSE
470 WRITE (iounit, "(/,T2,A)") &
471 "POLAR| Response to the perturbation operator R_"//achar(idir + 119)
472 END IF
473 END IF
474 ! Do scf cycle to optimize psi1
475 DO ispin = 1, nspins
476 CALL cp_fm_to_fm(psi1_dberry(idir, ispin), psi1(ispin))
477 CALL cp_fm_to_fm(dberry_psi0(idir, ispin), h1_psi0(ispin))
478 END DO
479 !
480 linres_control%lr_triplet = .false. ! we do singlet response
481 linres_control%do_kernel = .true. ! we do coupled response
482 linres_control%converged = .false.
483 CALL linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, iounit, should_stop)
484
485 ! Copy the response
486 DO ispin = 1, nspins
487 CALL cp_fm_to_fm(psi1(ispin), psi1_dberry(idir, ispin))
488 END DO
489 !
490 ! Write the new result to the restart file
491 IF (linres_control%linres_restart) THEN
492 CALL linres_write_restart(qs_env, lr_section, psi1_dberry(idir, :), idir, "psi1_dBerry")
493 END IF
494 END DO loop_idir
495 END IF ! do_raman
496
497 CALL set_polar_env(polar_env, run_stopped=should_stop)
498
499 ! Clean up
500 CALL cp_fm_release(psi1)
501 CALL cp_fm_release(h1_psi0)
502
503 DEALLOCATE (psi0_order)
504
505 CALL cp_print_key_finished_output(iounit, logger, lr_section, &
506 "PRINT%PROGRAM_RUN_INFO")
507
508 CALL timestop(handle)
509
510 END SUBROUTINE polar_response
511
512! **************************************************************************************************
513!> \brief Prints the polarisability tensor to a file during MD runs
514!> \param force_env ...
515!> \param motion_section ...
516!> \param itimes ...
517!> \param time ...
518!> \param pos ...
519!> \param act ...
520!> \par History
521!> 06.2018 Creation (MK)
522!> \author Matthias Krack (MK)
523! **************************************************************************************************
524 SUBROUTINE write_polarisability_tensor(force_env, motion_section, itimes, time, pos, act)
525
526 TYPE(force_env_type), POINTER :: force_env
527 TYPE(section_vals_type), POINTER :: motion_section
528 INTEGER, INTENT(IN) :: itimes
529 REAL(kind=dp), INTENT(IN) :: time
530 CHARACTER(LEN=default_string_length), INTENT(IN), &
531 OPTIONAL :: pos, act
532
533 CHARACTER(LEN=default_string_length) :: my_act, my_pos
534 INTEGER :: iounit
535 LOGICAL :: do_raman, new_file, run_stopped
536 REAL(kind=dp), DIMENSION(:, :), POINTER :: polar
537 TYPE(cp_logger_type), POINTER :: logger
538 TYPE(polar_env_type), POINTER :: polar_env
539 TYPE(qs_environment_type), POINTER :: qs_env
540
541 NULLIFY (qs_env)
542
543 CALL force_env_get(force_env, qs_env=qs_env)
544 IF (ASSOCIATED(qs_env)) THEN
545 NULLIFY (polar_env)
546 CALL get_qs_env(qs_env=qs_env, polar_env=polar_env)
547 IF (ASSOCIATED(polar_env)) THEN
548 CALL get_polar_env(polar_env=polar_env, &
549 polar=polar, &
550 do_raman=do_raman, &
551 run_stopped=run_stopped)
552 IF (.NOT. run_stopped .AND. do_raman) THEN
553 NULLIFY (logger)
554 logger => cp_get_default_logger()
555 my_pos = "APPEND"
556 my_act = "WRITE"
557 IF (PRESENT(pos)) my_pos = pos
558 IF (PRESENT(act)) my_act = act
559 iounit = cp_print_key_unit_nr(logger, motion_section, "PRINT%POLAR_MATRIX", &
560 extension=".polar", file_position=my_pos, &
561 file_action=my_act, file_form="FORMATTED", &
562 is_new_file=new_file)
563 ELSE
564 iounit = 0
565 END IF
566 IF (iounit > 0) THEN
567 IF (new_file) THEN
568 WRITE (unit=iounit, fmt='(A,9(11X,A2," [a.u.]"),6X,A)') &
569 "# Step Time [fs]", "xx", "xy", "xz", "yx", "yy", "yz", "zx", "zy", "zz"
570 END IF
571 WRITE (unit=iounit, fmt='(I8,F12.3,9(1X,F19.8))') itimes, time, &
572 polar(1, 1), polar(1, 2), polar(1, 3), &
573 polar(2, 1), polar(2, 2), polar(2, 3), &
574 polar(3, 1), polar(3, 2), polar(3, 3)
575 CALL m_flush(iounit)
576 CALL cp_print_key_finished_output(iounit, logger, motion_section, "PRINT%POLAR_MATRIX")
577 END IF
578 END IF ! polar_env
579 END IF ! qs_env
580
581 END SUBROUTINE write_polarisability_tensor
582
583END MODULE qs_linres_polar_utils
cp_fm_basic_linalg::cp_fm_trace
Definition cp_fm_basic_linalg.F:78
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:83
cp_result_methods::put_results
Definition cp_result_methods.F:39
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::luber2014
integer, save, public luber2014
Definition bibliography.F:36
cell_types
Handles all functions related to the CELL.
Definition cell_types.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_api
Definition cp_dbcsr_api.F:8
cp_fm_basic_linalg
Basic linear algebra operations for full matrices.
Definition cp_fm_basic_linalg.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:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:355
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:1038
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:534
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
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:523
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_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:1073
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
cp_result_methods
set of type/routines to handle the storage of results in force_envs
Definition cp_result_methods.F:17
cp_result_methods::cp_results_erase
subroutine, public cp_results_erase(results, description, nval)
erase a part of result_list
Definition cp_result_methods.F:365
cp_result_types
set of type/routines to handle the storage of results in force_envs
Definition cp_result_types.F:18
force_env_types
Interface for the force calculations.
Definition force_env_types.F:18
force_env_types::force_env_get
recursive subroutine, public force_env_get(force_env, in_use, fist_env, qs_env, meta_env, fp_env, subsys, para_env, potential_energy, additional_potential, kinetic_energy, harmonic_shell, kinetic_shell, cell, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, globenv, input, force_env_section, method_name_id, root_section, mixed_env, nnp_env, embed_env, ipi_env)
returns various attributes about the force environment
Definition force_env_types.F:344
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:735
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:1052
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
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:124
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition mathconstants.F:112
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::angstrom
real(kind=dp), parameter, public angstrom
Definition physcon.F:144
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, 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, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:545
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, mimic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, rhoz_cneo_set, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1135
qs_linres_methods
localize wavefunctions linear response scf
Definition qs_linres_methods.F:15
qs_linres_methods::linres_solver
subroutine, public linres_solver(p_env, qs_env, psi1, h1_psi0, psi0_order, iounit, should_stop, silent)
scf loop to optimize the first order wavefunctions (psi1) given a perturbation as an operator applied...
Definition qs_linres_methods.F:218
qs_linres_methods::linres_write_restart
subroutine, public linres_write_restart(qs_env, linres_section, vec, ivec, tag, ind)
...
Definition qs_linres_methods.F:818
qs_linres_methods::linres_read_restart
subroutine, public linres_read_restart(qs_env, linres_section, vec, ivec, tag, ind)
...
Definition qs_linres_methods.F:932
qs_linres_polar_utils
Polarizability calculation by dfpt Initialization of the polar_env, Perturbation Hamiltonian by appli...
Definition qs_linres_polar_utils.F:17
qs_linres_polar_utils::write_polarisability_tensor
subroutine, public write_polarisability_tensor(force_env, motion_section, itimes, time, pos, act)
Prints the polarisability tensor to a file during MD runs.
Definition qs_linres_polar_utils.F:525
qs_linres_polar_utils::polar_polar
subroutine, public polar_polar(qs_env)
...
Definition qs_linres_polar_utils.F:199
qs_linres_polar_utils::polar_print
subroutine, public polar_print(qs_env)
Print information related to the polarisability tensor.
Definition qs_linres_polar_utils.F:286
qs_linres_polar_utils::polar_env_init
subroutine, public polar_env_init(qs_env)
Initialize the polar environment.
Definition qs_linres_polar_utils.F:87
qs_linres_polar_utils::polar_response
subroutine, public polar_response(p_env, qs_env)
Calculate the polarisability tensor using response theory.
Definition qs_linres_polar_utils.F:381
qs_linres_types
Type definitiona for linear response calculations.
Definition qs_linres_types.F:12
qs_linres_types::set_polar_env
subroutine, public set_polar_env(polar_env, do_raman, do_periodic, dberry_psi0, polar, psi1_dberry, run_stopped)
...
Definition qs_linres_types.F:1273
qs_linres_types::get_polar_env
subroutine, public get_polar_env(polar_env, do_raman, do_periodic, dberry_psi0, polar, psi1_dberry, run_stopped)
...
Definition qs_linres_types.F:1242
qs_matrix_pools
wrapper for the pools of matrixes
Definition qs_matrix_pools.F:14
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, cmo_coeff)
Get the components of a MO set data structure.
Definition qs_mo_types.F:445
qs_p_env_types
basis types for the calculation of the perturbation of density theory.
Definition qs_p_env_types.F:14
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_control_types::dft_control_type
Definition cp_control_types.F:780
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
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:114
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
cp_result_types::cp_result_type
contains arbitrary information which need to be stored
Definition cp_result_types.F:73
force_env_types::force_env_type
wrapper to abstract the force evaluation of the various methods
Definition force_env_types.F:145
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:768
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:224
qs_linres_types::linres_control_type
General settings for linear response calculations.
Definition qs_linres_types.F:53
qs_linres_types::polar_env_type
Definition qs_linres_types.F:136
qs_matrix_pools::qs_matrix_pools_type
container for the pools of matrixes used by qs
Definition qs_matrix_pools.F:66
qs_mo_types::mo_set_type
Definition qs_mo_types.F:53
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