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rixs_methods.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Methods for Resonant Inelastic XRAY Scattering (RIXS) calculations
10!> \author BSG (02.2025)
11! **************************************************************************************************
12MODULE rixs_methods
13 USE bibliography, ONLY: vazdacruz2021,&
14 cite_reference
15 USE cp_blacs_env, ONLY: cp_blacs_env_type
16 USE cp_control_types, ONLY: dft_control_type,&
17 rixs_control_create,&
18 rixs_control_release,&
19 rixs_control_type
20 USE cp_control_utils, ONLY: read_rixs_control
21 USE cp_dbcsr_api, ONLY: dbcsr_p_type,&
22 dbcsr_type
23 USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply
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_get_submatrix,&
30 cp_fm_release,&
31 cp_fm_to_fm,&
32 cp_fm_to_fm_submat,&
33 cp_fm_type
34 USE cp_log_handling, ONLY: cp_get_default_logger,&
35 cp_logger_get_default_io_unit,&
36 cp_logger_type
37 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
38 cp_print_key_unit_nr
39 USE header, ONLY: rixs_header
40 USE input_section_types, ONLY: section_vals_get_subs_vals,&
41 section_vals_type
42 USE kinds, ONLY: dp
43 USE message_passing, ONLY: mp_para_env_type
44 USE parallel_gemm_api, ONLY: parallel_gemm
45 USE physcon, ONLY: evolt
46 USE qs_environment_types, ONLY: get_qs_env,&
47 qs_environment_type
48 USE qs_tddfpt2_methods, ONLY: tddfpt
49 USE rixs_types, ONLY: rixs_env_create,&
50 rixs_env_release,&
51 rixs_env_type,&
52 tddfpt2_valence_type
53 USE xas_tdp_methods, ONLY: xas_tdp
54 USE xas_tdp_types, ONLY: donor_state_type,&
55 xas_tdp_env_type
56#include "./base/base_uses.f90"
57
58 IMPLICIT NONE
59 PRIVATE
60
61 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rixs_methods'
62
63 PUBLIC :: rixs, rixs_core
64
65CONTAINS
66
67! **************************************************************************************************
68!> \brief Driver for RIXS calculations.
69!> \param qs_env the inherited qs_environment
70!> \author BSG
71! **************************************************************************************************
72
73 SUBROUTINE rixs(qs_env)
74
75 TYPE(qs_environment_type), POINTER :: qs_env
76
77 CHARACTER(len=*), PARAMETER :: routinen = 'rixs'
78
79 INTEGER :: handle, output_unit
80 TYPE(dft_control_type), POINTER :: dft_control
81 TYPE(section_vals_type), POINTER :: rixs_section, tddfp2_section, &
82 xas_tdp_section
83
84 CALL timeset(routinen, handle)
85
86 NULLIFY (rixs_section)
87 rixs_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%RIXS")
88 output_unit = cp_logger_get_default_io_unit()
89
90 qs_env%do_rixs = .true.
91
92 CALL cite_reference(vazdacruz2021)
93
94 CALL get_qs_env(qs_env, dft_control=dft_control)
95
96 xas_tdp_section => section_vals_get_subs_vals(rixs_section, "XAS_TDP")
97 tddfp2_section => section_vals_get_subs_vals(rixs_section, "TDDFPT")
98
99 CALL rixs_core(rixs_section, qs_env)
100
101 IF (output_unit > 0) THEN
102 WRITE (unit=output_unit, fmt="(/,(T2,A79))") &
103 "*******************************************************************************", &
104 "! Normal termination of Resonant Inelastic X-RAY Scattering calculation !", &
105 "*******************************************************************************"
106 END IF
107
108 CALL timestop(handle)
109
110 END SUBROUTINE rixs
111
112! **************************************************************************************************
113!> \brief Perform RIXS calculation.
114!> \param rixs_section ...
115!> \param qs_env ...
116! **************************************************************************************************
117 SUBROUTINE rixs_core(rixs_section, qs_env)
118
119 TYPE(section_vals_type), POINTER :: rixs_section
120 TYPE(qs_environment_type), POINTER :: qs_env
121
122 CHARACTER(len=*), PARAMETER :: routinen = 'rixs_core'
123
124 INTEGER :: ax, current_state_index, fstate, handle, iatom, ispin, istate, nao, nex_atoms, &
125 nocc_max, nspins, nstates, nvirt, output_unit, td_state
126 INTEGER, ALLOCATABLE, DIMENSION(:) :: nocc
127 LOGICAL :: do_sc, do_sg, roks, uks
128 REAL(dp) :: mu_xyz
129 REAL(dp), ALLOCATABLE, DIMENSION(:) :: w_i0, w_if
130 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: dip_block, mu_i0
131 REAL(dp), ALLOCATABLE, DIMENSION(:, :, :) :: mu_if
132 TYPE(cp_blacs_env_type), POINTER :: blacs_env
133 TYPE(cp_fm_struct_type), POINTER :: core_evect_struct, dip_0_struct, &
134 dip_f_struct, gs_coeff_struct, &
135 i_dip_0_struct, i_dip_f_struct
136 TYPE(cp_fm_type) :: dip_0
137 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: core_evects, dip_f, i_dip_0, i_dip_f, &
138 state_gs_coeffs
139 TYPE(cp_fm_type), DIMENSION(:), POINTER :: local_gs_coeffs, mo_coeffs
140 TYPE(cp_fm_type), DIMENSION(:, :), POINTER :: valence_evects
141 TYPE(cp_fm_type), POINTER :: target_ex_coeffs
142 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat, matrix_s
143 TYPE(dft_control_type), POINTER :: dft_control
144 TYPE(donor_state_type), POINTER :: current_state
145 TYPE(mp_para_env_type), POINTER :: para_env
146 TYPE(rixs_control_type), POINTER :: rixs_control
147 TYPE(rixs_env_type), POINTER :: rixs_env
148 TYPE(tddfpt2_valence_type), POINTER :: valence_state
149 TYPE(xas_tdp_env_type), POINTER :: core_state
150
151 NULLIFY (rixs_control, dft_control, rixs_env)
152 NULLIFY (valence_state, core_state)
153 NULLIFY (para_env, blacs_env)
154 NULLIFY (local_gs_coeffs, mo_coeffs, valence_evects)
155 NULLIFY (dipmat, dip_0_struct, i_dip_0_struct, dip_f_struct, i_dip_f_struct, &
156 core_evect_struct, gs_coeff_struct)
157
158 output_unit = cp_logger_get_default_io_unit()
159
160 CALL get_qs_env(qs_env, &
161 dft_control=dft_control, &
162 matrix_s=matrix_s, &
163 para_env=para_env, &
164 blacs_env=blacs_env)
165 CALL rixs_control_create(rixs_control)
166 CALL read_rixs_control(rixs_control, rixs_section, dft_control%qs_control)
167
168 ! create rixs_env
169 CALL rixs_env_create(rixs_env)
170
171 ! first, xas_tdp calculation
172 CALL xas_tdp(qs_env, rixs_env)
173
174 do_sg = rixs_control%xas_tdp_control%do_singlet
175 do_sc = rixs_control%xas_tdp_control%do_spin_cons
176
177 IF (rixs_control%xas_tdp_control%check_only) THEN
178 cpwarn("CHECK_ONLY run for XAS_TDP requested, RIXS and TDDFPT will not be performed.")
179 ELSE
180
181 ! then, tddfpt calculation
182 CALL tddfpt(qs_env, calc_forces=.false., rixs_env=rixs_env)
183
184 IF (output_unit > 0) THEN
185 CALL rixs_header(output_unit)
186 END IF
187
188 ! timings for rixs only, excluding xas_tdp and tddft calls
189 CALL timeset(routinen, handle)
190
191 IF (do_sg) THEN ! singlet
192 nspins = 1
193 ELSE IF (do_sc) THEN ! spin-conserving
194 nspins = 2
195 ELSE
196 cpabort("RIXS only implemented for singlet and spin-conserving excitations")
197 END IF
198
199 IF (output_unit > 0) THEN
200 IF (dft_control%uks) THEN
201 uks = .true.
202 WRITE (unit=output_unit, fmt="(T2,A)") "RIXS| Unrestricted Open-Shell Kohn-Sham"
203 ELSE IF (dft_control%roks) THEN
204 roks = .true.
205 WRITE (unit=output_unit, fmt="(T2,A)") "RIXS| Restricted Open-Shell Kohn-Sham"
206 END IF
207 END IF
208
209 core_state => rixs_env%core_state
210 valence_state => rixs_env%valence_state
211
212 ! gs coefficients from tddfpt
213 mo_coeffs => valence_state%mos_occ
214 ! localised gs coefficients from xas_tdp
215 local_gs_coeffs => core_state%mo_coeff
216 valence_evects => valence_state%evects
217
218 IF (rixs_control%xas_tdp_control%do_loc) THEN
219 IF (output_unit > 0) THEN
220 WRITE (unit=output_unit, fmt="(T2,A)") &
221 "RIXS| Found localised XAS_TDP orbitals"
222 WRITE (unit=output_unit, fmt="(T2,A)") &
223 "RIXS| Rotating TDDFPT vectors..."
224 END IF
225 CALL rotate_vectors(valence_state%evects, local_gs_coeffs, mo_coeffs, matrix_s(1)%matrix, output_unit)
226 END IF
227
228 ! find max nocc for open-shell cases
229 ALLOCATE (nocc(nspins))
230 DO ispin = 1, nspins
231 CALL cp_fm_get_info(matrix=valence_state%mos_occ(ispin), nrow_global=nao, ncol_global=nocc(ispin))
232 END DO
233 nocc_max = maxval(nocc)
234
235 nex_atoms = core_state%nex_atoms
236 nstates = valence_state%nstates
237 dipmat => core_state%dipmat
238
239 ALLOCATE (core_evects(nspins), state_gs_coeffs(nspins))
240 nvirt = core_state%nvirt
241 ALLOCATE (dip_block(1, nspins), mu_i0(4, nvirt), mu_if(4, nvirt, nstates), w_i0(nvirt), w_if(nstates))
242 mu_i0 = 0.0_dp
243 mu_if = 0.0_dp
244 w_if(:) = valence_state%evals(:)*evolt
245 ALLOCATE (i_dip_0(nspins))
246 ALLOCATE (dip_f(nspins), i_dip_f(nspins))
247
248 CALL cp_fm_struct_create(core_evect_struct, para_env=para_env, context=blacs_env, &
249 nrow_global=nao, ncol_global=nvirt)
250 CALL cp_fm_struct_create(gs_coeff_struct, para_env=para_env, context=blacs_env, &
251 nrow_global=nao, ncol_global=1)
252
253 ! looping over ex_atoms and ex_kinds is enough as excited atoms have to be unique
254 current_state_index = 1
255 DO iatom = 1, nex_atoms
256 current_state => core_state%donor_states(current_state_index)
257 IF (output_unit > 0) THEN
258 WRITE (unit=output_unit, fmt="(T2,A,A,A,A,A,I5)") &
259 "RIXS| Calculating dipole moment from core-excited state ", &
260 core_state%state_type_char(current_state%state_type), " of ", trim(current_state%at_symbol), &
261 " with index ", current_state%kind_index
262 END IF
263
264 IF (do_sg) THEN ! singlet
265 target_ex_coeffs => current_state%sg_coeffs
266 w_i0(:) = current_state%sg_evals(:)*evolt
267 ELSE IF (do_sc) THEN ! spin-conserving
268 target_ex_coeffs => current_state%sc_coeffs
269 w_i0(:) = current_state%sc_evals(:)*evolt
270 END IF
271
272 ! reshape sc and sg coeffs (separate spins to columns)
273 DO ispin = 1, nspins
274 CALL cp_fm_create(core_evects(ispin), core_evect_struct)
275 CALL cp_fm_to_fm_submat(msource=target_ex_coeffs, mtarget=core_evects(ispin), s_firstrow=1, &
276 s_firstcol=(nvirt*(ispin - 1) + 1), t_firstrow=1, t_firstcol=1, nrow=nao, ncol=nvirt)
277 END DO
278 DO ispin = 1, nspins
279 CALL cp_fm_create(state_gs_coeffs(ispin), gs_coeff_struct)
280 IF (roks) THEN
281 ! store same coeffs for both spins, easier later on
282 CALL cp_fm_to_fm_submat(msource=current_state%gs_coeffs, mtarget=state_gs_coeffs(ispin), s_firstrow=1, &
283 s_firstcol=1, t_firstrow=1, t_firstcol=1, nrow=nao, ncol=1)
284 ELSE
285 CALL cp_fm_to_fm_submat(msource=current_state%gs_coeffs, mtarget=state_gs_coeffs(ispin), s_firstrow=1, &
286 s_firstcol=ispin, t_firstrow=1, t_firstcol=1, nrow=nao, ncol=1)
287 END IF
288 END DO
289
290 ! initialise matrices for i->0
291 CALL cp_fm_struct_create(dip_0_struct, para_env=para_env, context=blacs_env, &
292 nrow_global=nao, ncol_global=1)
293 CALL cp_fm_create(dip_0, dip_0_struct)
294 CALL cp_fm_struct_create(i_dip_0_struct, para_env=para_env, context=blacs_env, &
295 nrow_global=nvirt, ncol_global=1)
296 DO ispin = 1, nspins
297 CALL cp_fm_create(i_dip_0(ispin), i_dip_0_struct)
298 END DO
299
300 ! initialise matrices for i->f
301 DO ispin = 1, nspins
302 CALL cp_fm_struct_create(dip_f_struct, para_env=para_env, context=blacs_env, &
303 nrow_global=nao, ncol_global=nocc(ispin))
304 CALL cp_fm_struct_create(i_dip_f_struct, para_env=para_env, context=blacs_env, &
305 nrow_global=nvirt, ncol_global=nocc(ispin))
306 CALL cp_fm_create(dip_f(ispin), dip_f_struct)
307 CALL cp_fm_create(i_dip_f(ispin), i_dip_f_struct)
308 CALL cp_fm_struct_release(i_dip_f_struct)
309 CALL cp_fm_struct_release(dip_f_struct)
310 END DO
311
312 ! 0 -> i
313 DO ax = 1, 3
314
315 ! i*R*0
316 DO ispin = 1, nspins
317 CALL cp_dbcsr_sm_fm_multiply(dipmat(ax)%matrix, state_gs_coeffs(ispin), dip_0, ncol=1)
318 CALL parallel_gemm('T', 'N', nvirt, 1, nao, 1.0_dp, core_evects(ispin), dip_0, 0.0_dp, i_dip_0(ispin))
319 END DO
320
321 DO istate = 1, nvirt
322 dip_block = 0.0_dp
323 DO ispin = 1, nspins
324 CALL cp_fm_get_submatrix(fm=i_dip_0(ispin), target_m=dip_block, start_row=istate, &
325 start_col=1, n_rows=1, n_cols=1)
326 mu_i0(ax, istate) = dip_block(1, 1)
327 END DO ! ispin
328 mu_xyz = mu_i0(ax, istate)
329 mu_i0(4, istate) = mu_i0(4, istate) + mu_xyz
330 END DO ! istate
331
332 END DO ! ax
333
334 ! i -> f
335 DO td_state = 1, nstates
336
337 IF (output_unit > 0) THEN
338 WRITE (unit=output_unit, fmt="(T9,A,I3,A,F10.4)") &
339 "to valence-excited state ", td_state, " with energy ", w_if(td_state)
340 END IF
341
342 DO ax = 1, 3
343
344 ! core_evects x dipmat x valence_evects (per spin)
345 DO ispin = 1, nspins
346 CALL cp_dbcsr_sm_fm_multiply(dipmat(ax)%matrix, valence_evects(ispin, td_state), dip_f(ispin), &
347 ncol=nocc(ispin))
348 CALL parallel_gemm('T', 'N', nvirt, nocc(ispin), nao, 1.0_dp, core_evects(ispin), &
349 dip_f(ispin), 0.0_dp, i_dip_f(ispin))
350 END DO
351
352 DO istate = 1, nvirt
353 DO fstate = 1, nocc_max
354 dip_block = 0.0_dp
355 DO ispin = 1, nspins
356 IF (fstate <= nocc(ispin)) THEN
357 CALL cp_fm_get_submatrix(fm=i_dip_f(ispin), target_m=dip_block, start_row=istate, &
358 start_col=fstate, n_rows=1, n_cols=1)
359 mu_if(ax, istate, td_state) = mu_if(ax, istate, td_state) + dip_block(1, 1)
360 END IF
361 END DO ! ispin
362 END DO ! fstate (tddft)
363 mu_xyz = mu_if(ax, istate, td_state)
364 mu_if(4, istate, td_state) = mu_if(4, istate, td_state) + mu_xyz
365 END DO ! istate (core)
366
367 END DO ! ax
368
369 END DO ! td_state
370
371 IF (output_unit > 0) THEN
372 WRITE (unit=output_unit, fmt="(/,T2,A,/)") "RIXS| Printing spectrum to file"
373 END IF
374 CALL print_rixs_to_file(current_state, mu_i0, mu_if, w_i0, w_if, rixs_env, rixs_section)
375
376 current_state_index = current_state_index + 1
377
378 ! cleanup
379 DO ispin = 1, nspins
380 CALL cp_fm_release(core_evects(ispin))
381 CALL cp_fm_release(state_gs_coeffs(ispin))
382 CALL cp_fm_release(i_dip_0(ispin))
383 CALL cp_fm_release(i_dip_f(ispin))
384 CALL cp_fm_release(dip_f(ispin))
385 END DO
386 CALL cp_fm_struct_release(i_dip_0_struct)
387 CALL cp_fm_struct_release(dip_0_struct)
388 CALL cp_fm_release(dip_0)
389
390 END DO ! iatom
391
392 NULLIFY (current_state)
393
394 ! cleanup
395 CALL cp_fm_struct_release(core_evect_struct)
396 CALL cp_fm_struct_release(gs_coeff_struct)
397
398 END IF
399
400 ! more cleanup
401 CALL rixs_control_release(rixs_control)
402 CALL rixs_env_release(rixs_env)
403 NULLIFY (valence_state, core_state)
404
405 CALL timestop(handle)
406
407 END SUBROUTINE rixs_core
408
409! **************************************************************************************************
410!> \brief Rotate vectors. Returns rotated mo_occ and evects.
411!> \param evects ...
412!> \param mo_ref ...
413!> \param mo_occ ...
414!> \param overlap_matrix ...
415!> \param unit_nr ...
416! **************************************************************************************************
417
418 SUBROUTINE rotate_vectors(evects, mo_ref, mo_occ, overlap_matrix, unit_nr)
419 TYPE(cp_fm_type), DIMENSION(:, :) :: evects
420 TYPE(cp_fm_type), DIMENSION(:) :: mo_ref, mo_occ
421 TYPE(dbcsr_type), POINTER :: overlap_matrix
422 INTEGER :: unit_nr
423
424 INTEGER :: ispin, istate, nactive, ncol, nrow, &
425 nspins, nstates
426 REAL(kind=dp) :: diff
427 TYPE(cp_blacs_env_type), POINTER :: blacs_env
428 TYPE(cp_fm_struct_type), POINTER :: emat_struct
429 TYPE(cp_fm_type) :: emat, rotated_mo_coeffs, smo
430 TYPE(cp_fm_type), POINTER :: current_evect
431 TYPE(mp_para_env_type), POINTER :: para_env
432
433 NULLIFY (emat_struct, para_env, blacs_env, current_evect)
434
435 nspins = SIZE(evects, dim=1)
436 DO ispin = 1, nspins
437
438 CALL cp_fm_get_info(matrix=mo_occ(ispin), nrow_global=nrow, ncol_global=ncol, &
439 para_env=para_env, context=blacs_env)
440 CALL cp_fm_create(smo, mo_occ(ispin)%matrix_struct)
441
442 ! rotate mo_occ
443 ! smo = matrix_s x mo_occ
444 CALL cp_dbcsr_sm_fm_multiply(overlap_matrix, mo_occ(ispin), smo, ncol, alpha=1.0_dp, beta=0.0_dp)
445 CALL cp_fm_struct_create(emat_struct, nrow_global=ncol, ncol_global=ncol, &
446 para_env=para_env, context=blacs_env)
447 CALL cp_fm_create(emat, emat_struct)
448 ! emat = mo_ref^T x smo
449 CALL parallel_gemm('T', 'N', ncol, ncol, nrow, 1.0_dp, mo_ref(ispin), smo, 0.0_dp, emat)
450 CALL cp_fm_create(rotated_mo_coeffs, mo_occ(ispin)%matrix_struct)
451 ! rotated_mo_coeffs = cpmos x emat
452 CALL parallel_gemm('N', 'N', nrow, ncol, ncol, 1.0_dp, mo_occ(ispin), emat, 0.0_dp, rotated_mo_coeffs)
453
454 diff = maxval(abs(rotated_mo_coeffs%local_data - mo_occ(ispin)%local_data))
455 IF (unit_nr > 0) THEN
456 WRITE (unit_nr, fmt="(T9,A,I2,A,F10.6,/)") "For spin ", ispin, ": Max difference between orbitals = ", diff
457 END IF
458
459 CALL cp_fm_to_fm(rotated_mo_coeffs, mo_occ(ispin))
460
461 ! rotation of transition vectors
462 CALL cp_fm_get_info(matrix=evects(ispin, 1), ncol_global=nactive)
463 IF (nactive /= ncol) THEN
464 CALL cp_warn(__location__, "RIXS with reduced occupied state TDDFPT not possible")
465 cpabort("rotate_vectors in rixs_method")
466 END IF
467
468 nstates = SIZE(evects, dim=2)
469 DO istate = 1, nstates
470 associate(current_evect => evects(ispin, istate))
471 CALL parallel_gemm('N', 'N', nrow, ncol, ncol, 1.0_dp, current_evect, emat, 0.0_dp, smo)
472 CALL cp_fm_to_fm(smo, current_evect)
473 END associate
474 END DO
475
476 CALL cp_fm_struct_release(emat_struct)
477 CALL cp_fm_release(smo)
478 CALL cp_fm_release(emat)
479 CALL cp_fm_release(rotated_mo_coeffs)
480
481 END DO ! ispin
482
483 END SUBROUTINE rotate_vectors
484
485!**************************************************************************************************
486!> \brief Print RIXS spectrum.
487!> \param donor_state ...
488!> \param mu_i0 ...
489!> \param mu_if ...
490!> \param w_i0 ...
491!> \param w_if ...
492!> \param rixs_env ...
493!> \param rixs_section ...
494! **************************************************************************************************
495 SUBROUTINE print_rixs_to_file(donor_state, mu_i0, mu_if, w_i0, w_if, &
496 rixs_env, rixs_section)
497
498 TYPE(donor_state_type), POINTER :: donor_state
499 REAL(dp), DIMENSION(:, :) :: mu_i0
500 REAL(dp), DIMENSION(:, :, :) :: mu_if
501 REAL(dp), DIMENSION(:) :: w_i0, w_if
502 TYPE(rixs_env_type), POINTER :: rixs_env
503 TYPE(section_vals_type), POINTER :: rixs_section
504
505 INTEGER :: f, i, output_unit, rixs_unit
506 TYPE(cp_logger_type), POINTER :: logger
507
508 NULLIFY (logger)
509 logger => cp_get_default_logger()
510
511 rixs_unit = cp_print_key_unit_nr(logger, rixs_section, "PRINT%SPECTRUM", &
512 extension=".rixs", file_position="APPEND", &
513 file_action="WRITE", file_form="FORMATTED")
514
515 output_unit = cp_logger_get_default_io_unit()
516
517 IF (rixs_unit > 0) THEN
518
519 WRITE (rixs_unit, fmt="(A,/,T2,A,A,A,A,A,I5,A/,A)") &
520 "====================================================================================", &
521 "Excitation from ground-state (", &
522 rixs_env%core_state%state_type_char(donor_state%state_type), " of kind ", &
523 trim(donor_state%at_symbol), " with index ", donor_state%kind_index, &
524 ") to core-excited state i ", &
525 "===================================================================================="
526
527 WRITE (rixs_unit, fmt="(T3,A)") &
528 "w_0i (eV) mu^x_0i (a.u.) mu^y_0i (a.u.) mu^z_0i (a.u.) mu^2_0i (a.u.)"
529 DO i = 1, SIZE(mu_i0, dim=2)
530 WRITE (rixs_unit, fmt="(T2,F10.4,T26,E12.5,T42,E12.5,T58,E12.5,T74,E12.5)") &
531 w_i0(i), mu_i0(1, i), mu_i0(2, i), mu_i0(3, i), mu_i0(4, i)
532 END DO
533
534 WRITE (rixs_unit, fmt="(A,/,T2,A,/,A)") &
535 "====================================================================================", &
536 "Emission from core-excited state i to valence-excited state f ", &
537 "===================================================================================="
538
539 WRITE (rixs_unit, fmt="(T3,A)") &
540 "w_0i (eV) w_if (eV) mu^x_if (a.u.) mu^y_if (a.u.) mu^z_if (a.u.) mu^2_if (a.u.)"
541
542 DO i = 1, SIZE(mu_if, dim=2)
543 DO f = 1, SIZE(mu_if, dim=3)
544 WRITE (rixs_unit, fmt="(T2,F10.4,T14,F8.4,T26,E12.5,T42,E12.5,T58,E12.5,T74,E12.5)") &
545 w_i0(i), w_if(f), mu_if(1, i, f), mu_if(2, i, f), mu_if(3, i, f), mu_if(4, i, f)
546 END DO
547 END DO
548
549 END IF
550
551 CALL cp_print_key_finished_output(rixs_unit, logger, rixs_section, "PRINT%SPECTRUM")
552
553 END SUBROUTINE print_rixs_to_file
554
555END MODULE rixs_methods
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
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::vazdacruz2021
integer, save, public vazdacruz2021
Definition bibliography.F:36
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_control_types::rixs_control_release
subroutine, public rixs_control_release(rixs_control)
Releases the rixs_control_type.
Definition cp_control_types.F:1041
cp_control_types::rixs_control_create
subroutine, public rixs_control_create(rixs_control)
Creates and initializes the rixs_control_type.
Definition cp_control_types.F:1024
cp_control_utils
Utilities to set up the control types.
Definition cp_control_utils.F:11
cp_control_utils::read_rixs_control
subroutine, public read_rixs_control(rixs_control, rixs_section, qs_control)
Reads the input and stores in the rixs_control_type.
Definition cp_control_utils.F:729
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:552
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:166
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:1064
cp_fm_types::cp_fm_to_fm_submat
subroutine, public cp_fm_to_fm_submat(msource, mtarget, nrow, ncol, s_firstrow, s_firstcol, t_firstrow, t_firstcol)
copy just a part ot the matrix
Definition cp_fm_types.F:1527
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:949
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
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:1063
header::rixs_header
subroutine, public rixs_header(iw)
...
Definition header.F:516
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
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
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_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, 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, 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:526
qs_tddfpt2_methods
Definition qs_tddfpt2_methods.F:8
qs_tddfpt2_methods::tddfpt
subroutine, public tddfpt(qs_env, calc_forces, rixs_env)
Perform TDDFPT calculation. If calc_forces then it also builds the response vector for the Z-vector m...
Definition qs_tddfpt2_methods.F:152
rixs_methods
Methods for Resonant Inelastic XRAY Scattering (RIXS) calculations.
Definition rixs_methods.F:12
rixs_methods::rixs_core
subroutine, public rixs_core(rixs_section, qs_env)
Perform RIXS calculation.
Definition rixs_methods.F:118
rixs_methods::rixs
subroutine, public rixs(qs_env)
Driver for RIXS calculations.
Definition rixs_methods.F:74
rixs_types
Define Resonant Inelastic XRAY Scattering (RIXS) control type and associated create,...
Definition rixs_types.F:13
rixs_types::rixs_env_create
subroutine, public rixs_env_create(rixs_env)
Creates a rixs environment type.
Definition rixs_types.F:66
rixs_types::rixs_env_release
subroutine, public rixs_env_release(rixs_env)
Releases the rixs environment type.
Definition rixs_types.F:81
xas_tdp_methods
Methods for X-Ray absorption spectroscopy (XAS) using TDDFPT.
Definition xas_tdp_methods.F:13
xas_tdp_methods::xas_tdp
subroutine, public xas_tdp(qs_env, rixs_env)
Driver for XAS TDDFT calculations.
Definition xas_tdp_methods.F:167
xas_tdp_types
Define XAS TDP control type and associated create, release, etc subroutines, as well as XAS TDP envir...
Definition xas_tdp_types.F:13
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:624
cp_control_types::rixs_control_type
Definition cp_control_types.F:612
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
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
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:721
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
rixs_types::rixs_env_type
Definition rixs_types.F:29
rixs_types::tddfpt2_valence_type
Valence state coming from the qs_tddfpt2 routine.
Definition rixs_types.F:40
xas_tdp_types::donor_state_type
Type containing informations about a single donor state.
Definition xas_tdp_types.F:273
xas_tdp_types::xas_tdp_env_type
Type containing informations such as inputs and results for TDP XAS calculations.
Definition xas_tdp_types.F:195