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rt_delta_pulse.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routines to apply a delta pulse for RTP and EMD
10! **************************************************************************************************
11
12MODULE rt_delta_pulse
13 USE bibliography, ONLY: mattiat2019,&
14 mattiat2022,&
15 cite_reference
16 USE cell_types, ONLY: cell_type
17 USE commutator_rpnl, ONLY: build_com_mom_nl,&
18 build_com_nl_mag
19 USE cp_blacs_env, ONLY: cp_blacs_env_type
20 USE cp_cfm_basic_linalg, ONLY: cp_cfm_column_scale
21 USE cp_cfm_diag, ONLY: cp_cfm_heevd
22 USE cp_cfm_types, ONLY: cp_cfm_create,&
23 cp_cfm_release,&
24 cp_cfm_to_cfm,&
25 cp_cfm_type
26 USE cp_control_types, ONLY: dft_control_type,&
27 rtp_control_type
28 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
29 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
30 cp_dbcsr_sm_fm_multiply,&
31 dbcsr_allocate_matrix_set,&
32 dbcsr_deallocate_matrix_set
33 USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add,&
34 cp_fm_triangular_multiply,&
35 cp_fm_upper_to_full
36 USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose,&
37 cp_fm_cholesky_invert,&
38 cp_fm_cholesky_reduce,&
39 cp_fm_cholesky_restore
40 USE cp_fm_diag, ONLY: cp_fm_syevd
41 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
42 cp_fm_struct_release,&
43 cp_fm_struct_type
44 USE cp_fm_types, ONLY: cp_fm_create,&
45 cp_fm_get_info,&
46 cp_fm_release,&
47 cp_fm_set_all,&
48 cp_fm_to_fm,&
49 cp_fm_type
50 USE cp_log_handling, ONLY: cp_get_default_logger,&
51 cp_logger_type
52 USE cp_output_handling, ONLY: cp_print_key_unit_nr
53 USE dbcsr_api, ONLY: &
54 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_deallocate_matrix, dbcsr_get_info, &
55 dbcsr_init_p, dbcsr_p_type, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, &
56 dbcsr_type_symmetric
57 USE input_section_types, ONLY: section_get_ival,&
58 section_get_lval,&
59 section_vals_get_subs_vals,&
60 section_vals_type,&
61 section_vals_val_get
62 USE kinds, ONLY: dp
63 USE mathconstants, ONLY: one,&
64 twopi,&
65 zero
66 USE message_passing, ONLY: mp_para_env_type
67 USE moments_utils, ONLY: get_reference_point
68 USE parallel_gemm_api, ONLY: parallel_gemm
69 USE particle_types, ONLY: particle_type
70 USE qs_dftb_matrices, ONLY: build_dftb_overlap
71 USE qs_environment_types, ONLY: get_qs_env,&
72 qs_environment_type
73 USE qs_kind_types, ONLY: qs_kind_type
74 USE qs_mo_types, ONLY: get_mo_set,&
75 mo_set_type
76 USE qs_moments, ONLY: build_berry_moment_matrix,&
77 build_local_magmom_matrix,&
78 build_local_moment_matrix
79 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
80 USE rt_propagation_types, ONLY: get_rtp,&
81 rt_prop_create_mos,&
82 rt_prop_type
83#include "../base/base_uses.f90"
84
85 IMPLICIT NONE
86
87 PRIVATE
88
89 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rt_delta_pulse'
90
91 PUBLIC :: apply_delta_pulse
92
93CONTAINS
94
95! **************************************************************************************************
96!> \brief Interface to call the delta pulse depending on the type of calculation.
97!> \param qs_env ...
98!> \param rtp ...
99!> \param rtp_control ...
100!> \author Update: Guillaume Le Breton (2023.01)
101! **************************************************************************************************
102
103 SUBROUTINE apply_delta_pulse(qs_env, rtp, rtp_control)
104 TYPE(qs_environment_type), POINTER :: qs_env
105 TYPE(rt_prop_type), POINTER :: rtp
106 TYPE(rtp_control_type), POINTER :: rtp_control
107
108 CHARACTER(LEN=3), DIMENSION(3) :: rlab
109 INTEGER :: i, output_unit
110 LOGICAL :: my_apply_pulse, periodic_cell
111 REAL(kind=dp), DIMENSION(3) :: kvec
112 TYPE(cell_type), POINTER :: cell
113 TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_new, mos_old
114 TYPE(cp_logger_type), POINTER :: logger
115 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
116 TYPE(dft_control_type), POINTER :: dft_control
117 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
118 TYPE(section_vals_type), POINTER :: input, rtp_section
119
120 NULLIFY (logger, input, rtp_section)
121
122 logger => cp_get_default_logger()
123 CALL get_qs_env(qs_env, &
124 cell=cell, &
125 input=input, &
126 dft_control=dft_control, &
127 matrix_s=matrix_s)
128 rtp_section => section_vals_get_subs_vals(input, "DFT%REAL_TIME_PROPAGATION")
129 output_unit = cp_print_key_unit_nr(logger, rtp_section, "PRINT%PROGRAM_RUN_INFO", &
130 extension=".scfLog")
131 rlab = [CHARACTER(LEN=3) :: "X", "Y", "Z"]
132 periodic_cell = any(cell%perd > 0)
133 my_apply_pulse = .true.
134 CALL get_qs_env(qs_env, mos=mos)
135
136 IF (rtp%linear_scaling) THEN
137 IF (.NOT. ASSOCIATED(mos)) THEN
138 CALL cp_warn(__location__, "Delta Pulse not implemented for Linear-Scaling based ground "// &
139 "state calculation. If you want to perform a Linear-Scaling RTP from a "// &
140 "Linear-Scaling GS calculation you can do the following: (i) LSCF froms "// &
141 "scratch, (ii) MO-based SCF (for 1 SCF loop for instance) with the LSCF "// &
142 "result as a restart and (iii) linear scaling RTP + delta kick (for 1 "// &
143 "SCF loop for instance).")
144 my_apply_pulse = .false.
145 ELSE
146 ! create temporary mos_old and mos_new to use delta kick routine designed for MOs-based RTP
147 CALL rt_prop_create_mos(rtp, mos, qs_env%mpools, dft_control, &
148 init_mos_old=.true., init_mos_new=.true., &
149 init_mos_next=.false., init_mos_admn=.false.)
150 END IF
151 END IF
152
153 IF (my_apply_pulse) THEN
154 ! The amplitude of the perturbation for all the method, modulo some prefactor:
155 kvec(:) = cell%h_inv(1, :)*rtp_control%delta_pulse_direction(1) + &
156 cell%h_inv(2, :)*rtp_control%delta_pulse_direction(2) + &
157 cell%h_inv(3, :)*rtp_control%delta_pulse_direction(3)
158 kvec = kvec*twopi*rtp_control%delta_pulse_scale
159
160 CALL get_rtp(rtp=rtp, mos_old=mos_old, mos_new=mos_new)
161 IF (rtp_control%apply_delta_pulse) THEN
162 IF (dft_control%qs_control%dftb) &
163 CALL build_dftb_overlap(qs_env, 1, matrix_s)
164 IF (rtp_control%periodic) THEN
165 IF (output_unit > 0) THEN
166 WRITE (unit=output_unit, fmt="(/,(T3,A,T40))") &
167 "An Electric Delta Kick within periodic condition is applied before running RTP. "// &
168 "Its amplitude in atomic unit is:"
169 WRITE (output_unit, "(T3,3(A,A,E16.8,1X))") &
170 (trim(rlab(i)), "=", -kvec(i), i=1, 3)
171 END IF
172 CALL apply_delta_pulse_electric_periodic(qs_env, mos_old, mos_new, -kvec)
173 ELSE
174 IF (periodic_cell) THEN
175 cpwarn("This application of the delta pulse is not compatible with PBC!")
176 END IF
177 IF (output_unit > 0) THEN
178 WRITE (unit=output_unit, fmt="(/,(T3,A,T40))") &
179 "An Electric Delta Kick within the length gauge is applied before running RTP. "// &
180 "Its amplitude in atomic unit is:"
181 WRITE (output_unit, "(T3,3(A,A,E16.8,1X))") &
182 (trim(rlab(i)), "=", -kvec(i), i=1, 3)
183 END IF
184 CALL apply_delta_pulse_electric(qs_env, mos_old, mos_new, -kvec)
185 END IF
186 ELSE IF (rtp_control%apply_delta_pulse_mag) THEN
187 IF (periodic_cell) THEN
188 cpwarn("This application of the delta pulse is not compatible with PBC!")
189 END IF
190 ! The prefactor (strength of the magnetic field, should be divided by 2c)
191 IF (output_unit > 0) THEN
192 WRITE (unit=output_unit, fmt="(/,(T3,A,T40))") &
193 "A Magnetic Delta Kick is applied before running RTP. "// &
194 "Its amplitude in atomic unit is:"
195 WRITE (output_unit, "(T3,3(A,A,E16.8,1X))") &
196 (trim(rlab(i)), "=", -kvec(i)/2, i=1, 3)
197 END IF
198 CALL apply_delta_pulse_mag(qs_env, mos_old, mos_new, -kvec(:)/2)
199 ELSE
200 cpabort("Code error: this case should not happen!")
201 END IF
202 END IF
203
204 END SUBROUTINE apply_delta_pulse
205
206! **************************************************************************************************
207!> \brief uses perturbation theory to get the proper initial conditions
208!> The len_rep option is NOT compatible with periodic boundary conditions!
209!> \param qs_env ...
210!> \param mos_old ...
211!> \param mos_new ...
212!> \param kvec ...
213!> \author Joost & Martin (2011)
214! **************************************************************************************************
215
216 SUBROUTINE apply_delta_pulse_electric_periodic(qs_env, mos_old, mos_new, kvec)
217 TYPE(qs_environment_type), POINTER :: qs_env
218 TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_old, mos_new
219 REAL(kind=dp), DIMENSION(3) :: kvec
220
221 CHARACTER(len=*), PARAMETER :: routinen = 'apply_delta_pulse_electric_periodic'
222
223 INTEGER :: handle, icol, idir, irow, ispin, nao, &
224 ncol_local, nmo, nrow_local, nvirt, &
225 reference
226 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
227 LOGICAL :: com_nl, len_rep, periodic_cell
228 REAL(kind=dp) :: eps_ppnl, factor
229 REAL(kind=dp), CONTIGUOUS, DIMENSION(:, :), &
230 POINTER :: local_data
231 REAL(kind=dp), DIMENSION(3) :: rcc
232 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues, ref_point
233 TYPE(cell_type), POINTER :: cell
234 TYPE(cp_fm_struct_type), POINTER :: fm_struct, fm_struct_tmp
235 TYPE(cp_fm_type) :: eigenvectors, mat_ks, mat_tmp, momentum, &
236 s_chol, virtuals
237 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_r, matrix_rv, matrix_s
238 TYPE(dft_control_type), POINTER :: dft_control
239 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
240 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
241 POINTER :: sab_orb, sap_ppnl
242 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
243 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
244 TYPE(rt_prop_type), POINTER :: rtp
245 TYPE(rtp_control_type), POINTER :: rtp_control
246 TYPE(section_vals_type), POINTER :: input
247
248 CALL timeset(routinen, handle)
249
250 NULLIFY (cell, mos, rtp, matrix_s, matrix_ks, input, dft_control, particle_set, fm_struct)
251 ! we need the overlap and ks matrix for a full diagionalization
252 CALL get_qs_env(qs_env, &
253 cell=cell, &
254 mos=mos, &
255 rtp=rtp, &
256 matrix_s=matrix_s, &
257 matrix_ks=matrix_ks, &
258 dft_control=dft_control, &
259 input=input, &
260 particle_set=particle_set)
261
262 rtp_control => dft_control%rtp_control
263 periodic_cell = any(cell%perd > 0)
264
265 ! relevant input parameters
266 com_nl = section_get_lval(section_vals=input, keyword_name="DFT%REAL_TIME_PROPAGATION%COM_NL")
267 len_rep = section_get_lval(section_vals=input, keyword_name="DFT%REAL_TIME_PROPAGATION%LEN_REP")
268
269 ! calculate non-local commutator if necessary
270 IF (com_nl) THEN
271 CALL cite_reference(mattiat2019)
272 NULLIFY (qs_kind_set, sab_orb, sap_ppnl)
273 CALL get_qs_env(qs_env, &
274 sap_ppnl=sap_ppnl, &
275 sab_orb=sab_orb, &
276 qs_kind_set=qs_kind_set)
277 eps_ppnl = dft_control%qs_control%eps_ppnl
278
279 NULLIFY (matrix_rv)
280 CALL dbcsr_allocate_matrix_set(matrix_rv, 3)
281 DO idir = 1, 3
282 CALL dbcsr_init_p(matrix_rv(idir)%matrix)
283 CALL dbcsr_create(matrix_rv(idir)%matrix, template=matrix_s(1)%matrix, &
284 matrix_type=dbcsr_type_antisymmetric)
285 CALL cp_dbcsr_alloc_block_from_nbl(matrix_rv(idir)%matrix, sab_orb)
286 CALL dbcsr_set(matrix_rv(idir)%matrix, 0._dp)
287 END DO
288 CALL build_com_mom_nl(qs_kind_set, sab_orb, sap_ppnl, eps_ppnl, particle_set, cell, matrix_rv=matrix_rv)
289 END IF
290
291 ! calculate dipole moment matrix if required, NOT for periodic boundary conditions!
292 IF (len_rep) THEN
293 CALL cite_reference(mattiat2022)
294 IF (periodic_cell) THEN
295 cpwarn("This application of the delta pulse is not compatible with PBC!")
296 END IF
297 ! get reference point
298 reference = section_get_ival(section_vals=input, &
299 keyword_name="DFT%PRINT%MOMENTS%REFERENCE")
300 NULLIFY (ref_point)
301 CALL section_vals_val_get(input, "DFT%PRINT%MOMENTS%REF_POINT", r_vals=ref_point)
302 CALL get_reference_point(rcc, qs_env=qs_env, reference=reference, ref_point=ref_point)
303
304 NULLIFY (sab_orb)
305 CALL get_qs_env(qs_env, sab_orb=sab_orb)
306 ! calculate dipole moment operator
307 NULLIFY (matrix_r)
308 CALL dbcsr_allocate_matrix_set(matrix_r, 3)
309 DO idir = 1, 3
310 CALL dbcsr_init_p(matrix_r(idir)%matrix)
311 CALL dbcsr_create(matrix_r(idir)%matrix, template=matrix_s(1)%matrix, matrix_type=dbcsr_type_symmetric)
312 CALL cp_dbcsr_alloc_block_from_nbl(matrix_r(idir)%matrix, sab_orb)
313 CALL dbcsr_set(matrix_r(idir)%matrix, 0._dp)
314 END DO
315 CALL build_local_moment_matrix(qs_env, matrix_r, 1, rcc)
316 END IF
317
318 IF (rtp_control%velocity_gauge) THEN
319 rtp_control%vec_pot = rtp_control%vec_pot + kvec
320 END IF
321
322 ! struct for fm matrices
323 fm_struct => rtp%ao_ao_fmstruct
324
325 ! create matrices and get Cholesky decomposition of S
326 CALL cp_fm_create(mat_ks, matrix_struct=fm_struct, name="mat_ks")
327 CALL cp_fm_create(eigenvectors, matrix_struct=fm_struct, name="eigenvectors")
328 CALL cp_fm_create(s_chol, matrix_struct=fm_struct, name="S_chol")
329 CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, s_chol)
330 CALL cp_fm_cholesky_decompose(s_chol)
331
332 ! get number of atomic orbitals
333 CALL dbcsr_get_info(matrix_s(1)%matrix, nfullrows_total=nao)
334
335 DO ispin = 1, SIZE(matrix_ks)
336 ! diagonalize KS matrix to get occ and virt mos
337 ALLOCATE (eigenvalues(nao))
338 CALL cp_fm_create(mat_tmp, matrix_struct=fm_struct, name="mat_tmp")
339 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, mat_ks)
340 CALL cp_fm_cholesky_reduce(mat_ks, s_chol)
341 CALL cp_fm_syevd(mat_ks, mat_tmp, eigenvalues)
342 CALL cp_fm_cholesky_restore(mat_tmp, nao, s_chol, eigenvectors, "SOLVE")
343
344 ! virtuals
345 CALL get_mo_set(mo_set=mos(ispin), nmo=nmo)
346 nvirt = nao - nmo
347 CALL cp_fm_struct_create(fm_struct_tmp, para_env=fm_struct%para_env, context=fm_struct%context, &
348 nrow_global=nao, ncol_global=nvirt)
349 CALL cp_fm_create(virtuals, matrix_struct=fm_struct_tmp, name="virtuals")
350 CALL cp_fm_struct_release(fm_struct_tmp)
351 CALL cp_fm_to_fm(eigenvectors, virtuals, nvirt, nmo + 1, 1)
352
353 ! occupied
354 CALL cp_fm_to_fm(eigenvectors, mos_old(2*ispin - 1), nmo, 1, 1)
355
356 CALL cp_fm_struct_create(fm_struct_tmp, para_env=fm_struct%para_env, context=fm_struct%context, &
357 nrow_global=nvirt, ncol_global=nmo)
358 CALL cp_fm_create(momentum, matrix_struct=fm_struct_tmp, name="momentum")
359 CALL cp_fm_struct_release(fm_struct_tmp)
360
361 ! the momentum operator (in a given direction)
362 CALL cp_fm_set_all(mos_new(2*ispin - 1), 0.0_dp)
363
364 DO idir = 1, 3
365 factor = kvec(idir)
366 IF (factor .NE. 0.0_dp) THEN
367 IF (.NOT. len_rep) THEN
368 CALL cp_dbcsr_sm_fm_multiply(matrix_s(idir + 1)%matrix, mos_old(2*ispin - 1), &
369 mos_old(2*ispin), ncol=nmo)
370 ELSE
371 CALL cp_dbcsr_sm_fm_multiply(matrix_r(idir)%matrix, mos_old(2*ispin - 1), &
372 mos_old(2*ispin), ncol=nmo)
373 END IF
374
375 CALL cp_fm_scale_and_add(1.0_dp, mos_new(2*ispin - 1), factor, mos_old(2*ispin))
376 IF (com_nl) THEN
377 CALL cp_fm_set_all(mos_old(2*ispin), 0.0_dp)
378 CALL cp_dbcsr_sm_fm_multiply(matrix_rv(idir)%matrix, mos_old(2*ispin - 1), &
379 mos_old(2*ispin), ncol=nmo)
380 CALL cp_fm_scale_and_add(1.0_dp, mos_new(2*ispin - 1), factor, mos_old(2*ispin))
381 END IF
382 END IF
383 END DO
384
385 CALL parallel_gemm('T', 'N', nvirt, nmo, nao, 1.0_dp, virtuals, mos_new(2*ispin - 1), 0.0_dp, momentum)
386
387 ! the tricky bit ... rescale by the eigenvalue difference
388 IF (.NOT. len_rep) THEN
389 CALL cp_fm_get_info(momentum, nrow_local=nrow_local, ncol_local=ncol_local, &
390 row_indices=row_indices, col_indices=col_indices, local_data=local_data)
391 DO icol = 1, ncol_local
392 DO irow = 1, nrow_local
393 factor = 1/(eigenvalues(col_indices(icol)) - eigenvalues(nmo + row_indices(irow)))
394 local_data(irow, icol) = factor*local_data(irow, icol)
395 END DO
396 END DO
397 END IF
398 CALL cp_fm_release(mat_tmp)
399 DEALLOCATE (eigenvalues)
400
401 ! now obtain the initial condition in mos_old
402 CALL cp_fm_to_fm(eigenvectors, mos_old(2*ispin - 1), nmo, 1, 1)
403 CALL parallel_gemm("N", "N", nao, nmo, nvirt, 1.0_dp, virtuals, momentum, 0.0_dp, mos_old(2*ispin))
404
405 CALL cp_fm_release(virtuals)
406 CALL cp_fm_release(momentum)
407 END DO
408
409 ! release matrices
410 CALL cp_fm_release(s_chol)
411 CALL cp_fm_release(mat_ks)
412 CALL cp_fm_release(eigenvectors)
413 IF (com_nl) CALL dbcsr_deallocate_matrix_set(matrix_rv)
414 IF (len_rep) CALL dbcsr_deallocate_matrix_set(matrix_r)
415
416 ! orthonormalize afterwards
417 CALL orthonormalize_complex_mos(qs_env, mos_old)
418
419 CALL timestop(handle)
420
421 END SUBROUTINE apply_delta_pulse_electric_periodic
422
423! **************************************************************************************************
424!> \brief applies exp(ikr) to the wavefunction.... stored in mos_old...
425!> \param qs_env ...
426!> \param mos_old ...
427!> \param mos_new ...
428!> \param kvec ...
429!> \author Joost & Martin (2011)
430! **************************************************************************************************
431
432 SUBROUTINE apply_delta_pulse_electric(qs_env, mos_old, mos_new, kvec)
433 TYPE(qs_environment_type), POINTER :: qs_env
434 TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_old, mos_new
435 REAL(kind=dp), DIMENSION(3) :: kvec
436
437 CHARACTER(len=*), PARAMETER :: routinen = 'apply_delta_pulse_electric'
438
439 INTEGER :: handle, i, nao, nmo
440 TYPE(cell_type), POINTER :: cell
441 TYPE(cp_fm_type) :: s_inv_fm, tmp
442 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
443 TYPE(dbcsr_type), POINTER :: cosmat, sinmat
444 TYPE(dft_control_type), POINTER :: dft_control
445 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
446 TYPE(rt_prop_type), POINTER :: rtp
447 TYPE(rtp_control_type), POINTER :: rtp_control
448
449 CALL timeset(routinen, handle)
450 NULLIFY (cell, dft_control, matrix_s, mos, rtp, rtp_control)
451 CALL get_qs_env(qs_env, &
452 cell=cell, &
453 dft_control=dft_control, &
454 matrix_s=matrix_s, &
455 mos=mos, &
456 rtp=rtp)
457 rtp_control => dft_control%rtp_control
458
459 IF (rtp_control%velocity_gauge) THEN
460 rtp_control%vec_pot = rtp_control%vec_pot + kvec
461 END IF
462
463 ! calculate exponentials (= Berry moments)
464 NULLIFY (cosmat, sinmat)
465 ALLOCATE (cosmat, sinmat)
466 CALL dbcsr_copy(cosmat, matrix_s(1)%matrix, 'COS MOM')
467 CALL dbcsr_copy(sinmat, matrix_s(1)%matrix, 'SIN MOM')
468 CALL build_berry_moment_matrix(qs_env, cosmat, sinmat, kvec)
469
470 ! need inverse of overlap matrix
471 CALL cp_fm_create(s_inv_fm, matrix_struct=rtp%ao_ao_fmstruct, name="S_inv_fm")
472 CALL cp_fm_create(tmp, matrix_struct=rtp%ao_ao_fmstruct, name="tmp_mat")
473 CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, s_inv_fm)
474 CALL cp_fm_cholesky_decompose(s_inv_fm)
475 CALL cp_fm_cholesky_invert(s_inv_fm)
476 CALL cp_fm_upper_to_full(s_inv_fm, tmp)
477 CALL cp_fm_release(tmp)
478
479 DO i = 1, SIZE(mos)
480 ! apply exponentials to mo coefficients
481 CALL get_mo_set(mos(i), nao=nao, nmo=nmo)
482 CALL cp_dbcsr_sm_fm_multiply(cosmat, mos(i)%mo_coeff, mos_new(2*i - 1), ncol=nmo)
483 CALL cp_dbcsr_sm_fm_multiply(sinmat, mos(i)%mo_coeff, mos_new(2*i), ncol=nmo)
484
485 CALL parallel_gemm("N", "N", nao, nmo, nao, 1.0_dp, s_inv_fm, mos_new(2*i - 1), 0.0_dp, mos_old(2*i - 1))
486 CALL parallel_gemm("N", "N", nao, nmo, nao, 1.0_dp, s_inv_fm, mos_new(2*i), 0.0_dp, mos_old(2*i))
487 END DO
488
489 CALL cp_fm_release(s_inv_fm)
490 CALL dbcsr_deallocate_matrix(cosmat)
491 CALL dbcsr_deallocate_matrix(sinmat)
492
493 ! orthonormalize afterwards
494 CALL orthonormalize_complex_mos(qs_env, mos_old)
495
496 CALL timestop(handle)
497
498 END SUBROUTINE apply_delta_pulse_electric
499
500! **************************************************************************************************
501!> \brief apply magnetic delta pulse to linear order
502!> \param qs_env ...
503!> \param mos_old ...
504!> \param mos_new ...
505!> \param kvec ...
506! **************************************************************************************************
507 SUBROUTINE apply_delta_pulse_mag(qs_env, mos_old, mos_new, kvec)
508 TYPE(qs_environment_type), POINTER :: qs_env
509 TYPE(cp_fm_type), DIMENSION(:), POINTER :: mos_old, mos_new
510 REAL(kind=dp), DIMENSION(3) :: kvec
511
512 CHARACTER(len=*), PARAMETER :: routinen = 'apply_delta_pulse_mag'
513
514 INTEGER :: gauge_orig, handle, idir, ispin, nao, &
515 nmo, nrow_global, nvirt
516 REAL(kind=dp) :: eps_ppnl, factor
517 REAL(kind=dp), DIMENSION(3) :: rcc
518 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues, ref_point
519 TYPE(cell_type), POINTER :: cell
520 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
521 TYPE(cp_fm_type) :: eigenvectors, mat_ks, perturbation, &
522 s_chol, virtuals
523 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_mag, matrix_nl, &
524 matrix_s
525 TYPE(dft_control_type), POINTER :: dft_control
526 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
527 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
528 POINTER :: sab_all, sab_orb, sap_ppnl
529 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
530 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
531 TYPE(rt_prop_type), POINTER :: rtp
532 TYPE(section_vals_type), POINTER :: input
533
534 CALL timeset(routinen, handle)
535
536 CALL cite_reference(mattiat2022)
537
538 NULLIFY (rtp, dft_control, matrix_ks, matrix_s, input, mos, cell, sab_orb, sab_all, sap_ppnl, &
539 qs_kind_set, particle_set)
540
541 CALL get_qs_env(qs_env, &
542 rtp=rtp, &
543 dft_control=dft_control, &
544 mos=mos, &
545 matrix_ks=matrix_ks, &
546 matrix_s=matrix_s, &
547 input=input, &
548 cell=cell, &
549 sab_orb=sab_orb, &
550 sab_all=sab_all, &
551 sap_ppnl=sap_ppnl)
552
553 gauge_orig = section_get_ival(section_vals=input, &
554 keyword_name="DFT%REAL_TIME_PROPAGATION%GAUGE_ORIG")
555 NULLIFY (ref_point)
556 CALL section_vals_val_get(input, "DFT%REAL_TIME_PROPAGATION%GAUGE_ORIG_MANUAL", r_vals=ref_point)
557 CALL get_reference_point(rcc, qs_env=qs_env, reference=gauge_orig, ref_point=ref_point)
558
559 ! Create fm matrices
560 CALL cp_fm_create(s_chol, matrix_struct=rtp%ao_ao_fmstruct, name='Cholesky S')
561 CALL cp_fm_create(eigenvectors, matrix_struct=rtp%ao_ao_fmstruct, name="gs evecs fm")
562 CALL cp_fm_create(mat_ks, matrix_struct=rtp%ao_ao_fmstruct, name='KS matrix')
563
564 ! get nrows_global
565 CALL cp_fm_get_info(mat_ks, nrow_global=nrow_global)
566
567 ! cholesky decomposition of overlap matrix
568 CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, s_chol)
569 CALL cp_fm_cholesky_decompose(s_chol)
570
571 ! initiate perturbation matrix
572 NULLIFY (matrix_mag)
573 CALL dbcsr_allocate_matrix_set(matrix_mag, 3)
574 DO idir = 1, 3
575 CALL dbcsr_init_p(matrix_mag(idir)%matrix)
576 CALL dbcsr_create(matrix_mag(idir)%matrix, template=matrix_s(1)%matrix, &
577 matrix_type=dbcsr_type_antisymmetric)
578 CALL cp_dbcsr_alloc_block_from_nbl(matrix_mag(idir)%matrix, sab_orb)
579 CALL dbcsr_set(matrix_mag(idir)%matrix, 0._dp)
580 END DO
581 ! construct magnetic dipole moment matrix
582 CALL build_local_magmom_matrix(qs_env, matrix_mag, 1, ref_point=rcc)
583
584 ! work matrix for non-local potential part if necessary
585 NULLIFY (matrix_nl)
586 IF (ASSOCIATED(sap_ppnl)) THEN
587 CALL dbcsr_allocate_matrix_set(matrix_nl, 3)
588 DO idir = 1, 3
589 CALL dbcsr_init_p(matrix_nl(idir)%matrix)
590 CALL dbcsr_create(matrix_nl(idir)%matrix, template=matrix_s(1)%matrix, &
591 matrix_type=dbcsr_type_antisymmetric)
592 CALL cp_dbcsr_alloc_block_from_nbl(matrix_nl(idir)%matrix, sab_orb)
593 CALL dbcsr_set(matrix_nl(idir)%matrix, 0._dp)
594 END DO
595 ! construct non-local contribution
596 CALL get_qs_env(qs_env, &
597 qs_kind_set=qs_kind_set, &
598 particle_set=particle_set)
599 eps_ppnl = dft_control%qs_control%eps_ppnl
600
601 CALL build_com_nl_mag(qs_kind_set, sab_orb, sap_ppnl, eps_ppnl, particle_set, matrix_nl, rcc, cell)
602
603 DO idir = 1, 3
604 CALL dbcsr_add(matrix_mag(idir)%matrix, matrix_nl(idir)%matrix, -one, one)
605 END DO
606
607 CALL dbcsr_deallocate_matrix_set(matrix_nl)
608 END IF
609
610 DO ispin = 1, dft_control%nspins
611 ! allocate eigenvalues
612 NULLIFY (eigenvalues)
613 ALLOCATE (eigenvalues(nrow_global))
614 ! diagonalize KS matrix in AO basis using Cholesky decomp. of S
615 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, mat_ks)
616 CALL cp_fm_cholesky_reduce(mat_ks, s_chol)
617 CALL cp_fm_syevd(mat_ks, eigenvectors, eigenvalues)
618 CALL cp_fm_triangular_multiply(s_chol, eigenvectors, invert_tr=.true.)
619
620 ! virtuals
621 CALL get_mo_set(mo_set=mos(ispin), nao=nao, nmo=nmo)
622 nvirt = nao - nmo
623 CALL cp_fm_struct_create(fm_struct_tmp, para_env=rtp%ao_ao_fmstruct%para_env, context=rtp%ao_ao_fmstruct%context, &
624 nrow_global=nrow_global, ncol_global=nvirt)
625 CALL cp_fm_create(virtuals, matrix_struct=fm_struct_tmp, name="virtuals")
626 CALL cp_fm_struct_release(fm_struct_tmp)
627 CALL cp_fm_to_fm(eigenvectors, virtuals, nvirt, nmo + 1, 1)
628
629 ! occupied
630 CALL cp_fm_to_fm(eigenvectors, mos_old(2*ispin - 1), nmo, 1, 1)
631
632 CALL cp_fm_struct_create(fm_struct_tmp, para_env=rtp%ao_ao_fmstruct%para_env, context=rtp%ao_ao_fmstruct%context, &
633 nrow_global=nvirt, ncol_global=nmo)
634 CALL cp_fm_create(perturbation, matrix_struct=fm_struct_tmp, name="perturbation")
635 CALL cp_fm_struct_release(fm_struct_tmp)
636
637 ! apply perturbation
638 CALL cp_fm_set_all(mos_new(2*ispin - 1), 0.0_dp)
639
640 DO idir = 1, 3
641 factor = kvec(idir)
642 IF (factor .NE. 0.0_dp) THEN
643 CALL cp_dbcsr_sm_fm_multiply(matrix_mag(idir)%matrix, mos_old(2*ispin - 1), &
644 mos_old(2*ispin), ncol=nmo)
645 CALL cp_fm_scale_and_add(1.0_dp, mos_new(2*ispin - 1), factor, mos_old(2*ispin))
646 END IF
647 END DO
648
649 CALL parallel_gemm('T', 'N', nvirt, nmo, nao, 1.0_dp, virtuals, mos_new(2*ispin - 1), 0.0_dp, perturbation)
650
651 DEALLOCATE (eigenvalues)
652
653 ! now obtain the initial condition in mos_old
654 CALL cp_fm_to_fm(eigenvectors, mos_old(2*ispin - 1), nmo, 1, 1)
655 CALL parallel_gemm("N", "N", nao, nmo, nvirt, 1.0_dp, virtuals, perturbation, 0.0_dp, mos_old(2*ispin))
656
657 CALL cp_fm_release(virtuals)
658 CALL cp_fm_release(perturbation)
659 END DO
660
661 ! deallocations
662 CALL cp_fm_release(s_chol)
663 CALL cp_fm_release(mat_ks)
664 CALL cp_fm_release(eigenvectors)
665 CALL dbcsr_deallocate_matrix_set(matrix_mag)
666
667 ! orthonormalize afterwards
668 CALL orthonormalize_complex_mos(qs_env, mos_old)
669
670 CALL timestop(handle)
671
672 END SUBROUTINE apply_delta_pulse_mag
673
674! **************************************************************************************************
675!> \brief orthonormalize complex mos, e. g. after non-unitary transformations using Löwdin's algorithm
676!> \param qs_env ...
677!> \param coeffs ...
678! **************************************************************************************************
679 SUBROUTINE orthonormalize_complex_mos(qs_env, coeffs)
680 TYPE(qs_environment_type), POINTER :: qs_env
681 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT), &
682 POINTER :: coeffs
683
684 COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues_sqrt
685 INTEGER :: im, ispin, j, nao, nmo, nspins, re
686 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues
687 TYPE(cp_blacs_env_type), POINTER :: blacs_env
688 TYPE(cp_cfm_type) :: oo_c, oo_v, oo_vt
689 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
690 TYPE(cp_fm_type) :: oo_1, oo_2, s_fm, tmp
691 TYPE(cp_fm_type), DIMENSION(2) :: coeffs_tmp
692 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
693 TYPE(dft_control_type), POINTER :: dft_control
694 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
695 TYPE(mp_para_env_type), POINTER :: para_env
696
697 NULLIFY (para_env, blacs_env, dft_control, matrix_s, mos)
698 CALL get_qs_env(qs_env, &
699 blacs_env=blacs_env, &
700 dft_control=dft_control, &
701 matrix_s=matrix_s, &
702 mos=mos, &
703 para_env=para_env)
704 nspins = dft_control%nspins
705 CALL cp_fm_get_info(coeffs(1), nrow_global=nao)
706
707 ! get overlap matrix
708 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nao, ncol_global=nao, &
709 context=blacs_env, para_env=para_env)
710 CALL cp_fm_create(s_fm, matrix_struct=fm_struct_tmp, name="overlap fm")
711 CALL cp_fm_struct_release(fm_struct_tmp)
712 ! copy overlap matrix
713 CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, s_fm)
714
715 DO ispin = 1, nspins
716 CALL get_mo_set(mos(ispin), nmo=nmo)
717 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=blacs_env, &
718 nrow_global=nmo, ncol_global=nmo)
719 CALL cp_fm_create(oo_1, matrix_struct=fm_struct_tmp, name="oo_1")
720 CALL cp_fm_create(oo_2, matrix_struct=fm_struct_tmp, name="oo_2")
721 CALL cp_fm_struct_release(fm_struct_tmp)
722
723 CALL cp_fm_create(tmp, matrix_struct=coeffs(2*ispin - 1)%matrix_struct, name="tmp_mat")
724 ! get the complex overlap matrix in MO basis
725 ! x^T S x + y^T S y + i (-y^TS x+x^T S y)
726 CALL parallel_gemm("N", "N", nao, nmo, nao, 1.0_dp, s_fm, coeffs(2*ispin - 1), 0.0_dp, tmp)
727 CALL parallel_gemm("T", "N", nmo, nmo, nao, 1.0_dp, coeffs(2*ispin - 1), tmp, 0.0_dp, oo_1)
728 CALL parallel_gemm("T", "N", nmo, nmo, nao, -1.0_dp, coeffs(2*ispin), tmp, 0.0_dp, oo_2)
729
730 CALL parallel_gemm("N", "N", nao, nmo, nao, 1.0_dp, s_fm, coeffs(2*ispin), 0.0_dp, tmp)
731 CALL parallel_gemm("T", "N", nmo, nmo, nao, 1.0_dp, coeffs(2*ispin), tmp, 1.0_dp, oo_1)
732 CALL parallel_gemm("T", "N", nmo, nmo, nao, 1.0_dp, coeffs(2*ispin - 1), tmp, 1.0_dp, oo_2)
733 CALL cp_fm_release(tmp)
734
735 ! complex Löwdin
736 CALL cp_cfm_create(oo_c, oo_1%matrix_struct)
737 CALL cp_cfm_create(oo_v, oo_1%matrix_struct)
738 CALL cp_cfm_create(oo_vt, oo_1%matrix_struct)
739 oo_c%local_data = cmplx(oo_1%local_data, oo_2%local_data, kind=dp)
740
741 ALLOCATE (eigenvalues(nmo))
742 ALLOCATE (eigenvalues_sqrt(nmo))
743 CALL cp_cfm_heevd(oo_c, oo_v, eigenvalues)
744 eigenvalues_sqrt(:) = cmplx(one/sqrt(eigenvalues(:)), zero, dp)
745 CALL cp_cfm_to_cfm(oo_v, oo_vt)
746 CALL cp_cfm_column_scale(oo_v, eigenvalues_sqrt)
747 DEALLOCATE (eigenvalues)
748 DEALLOCATE (eigenvalues_sqrt)
749 CALL parallel_gemm('N', 'C', nmo, nmo, nmo, (1.0_dp, 0.0_dp), &
750 oo_v, oo_vt, (0.0_dp, 0.0_dp), oo_c)
751 oo_1%local_data = real(oo_c%local_data, kind=dp)
752 oo_2%local_data = aimag(oo_c%local_data)
753 CALL cp_cfm_release(oo_c)
754 CALL cp_cfm_release(oo_v)
755 CALL cp_cfm_release(oo_vt)
756
757 ! transform coefficients accordingly
758 DO j = 1, 2
759 CALL cp_fm_create(coeffs_tmp(j), matrix_struct=coeffs(2*(ispin - 1) + j)%matrix_struct)
760 END DO
761
762 ! indices for coeffs_tmp
763 re = 1
764 im = 2
765 CALL parallel_gemm("N", "N", nao, nmo, nmo, one, coeffs(2*ispin - 1), oo_1, zero, coeffs_tmp(re))
766 CALL parallel_gemm("N", "N", nao, nmo, nmo, one, coeffs(2*ispin - 1), oo_2, zero, coeffs_tmp(im))
767
768 CALL parallel_gemm("N", "N", nao, nmo, nmo, -one, coeffs(2*ispin), oo_2, zero, coeffs(2*ispin - 1))
769 CALL cp_fm_scale_and_add(one, coeffs(2*ispin - 1), one, coeffs_tmp(re))
770
771 CALL parallel_gemm("N", "N", nao, nmo, nmo, one, coeffs(2*ispin), oo_1, one, coeffs_tmp(im))
772 CALL cp_fm_to_fm(coeffs_tmp(im), coeffs(2*ispin))
773
774 DO j = 1, 2
775 CALL cp_fm_release(coeffs_tmp(j))
776 END DO
777 CALL cp_fm_release(oo_1)
778 CALL cp_fm_release(oo_2)
779 END DO
780 CALL cp_fm_release(s_fm)
781
782 END SUBROUTINE orthonormalize_complex_mos
783
784END MODULE rt_delta_pulse
cp_cfm_types::cp_cfm_to_cfm
Definition cp_cfm_types.F:55
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:81
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:89
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::mattiat2022
integer, save, public mattiat2022
Definition bibliography.F:43
bibliography::mattiat2019
integer, save, public mattiat2019
Definition bibliography.F:43
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
commutator_rpnl
Calculation of the non-local pseudopotential contribution to the core Hamiltonian <a|V(non-local)|b> ...
Definition commutator_rpnl.F:14
commutator_rpnl::build_com_mom_nl
subroutine, public build_com_mom_nl(qs_kind_set, sab_all, sap_ppnl, eps_ppnl, particle_set, cell, matrix_rv, matrix_rxrv, matrix_rrv, matrix_rvr, matrix_rrv_vrr, matrix_r_rxvr, matrix_rxvr_r, matrix_r_doublecom, pseudoatom, ref_point)
Calculate [r,Vnl] (matrix_rv), r x [r,Vnl] (matrix_rxrv) or [rr,Vnl] (matrix_rrv) in AO basis....
Definition commutator_rpnl.F:439
commutator_rpnl::build_com_nl_mag
subroutine, public build_com_nl_mag(qs_kind_set, sab_all, sap_ppnl, eps_ppnl, particle_set, matrix_mag_nl, refpoint, cell)
calculate \sum_R_ps (R_ps - R_nu) x [V_nl, r] summing over all pseudized atoms R
Definition commutator_rpnl.F:1538
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_cfm_basic_linalg
Basic linear algebra operations for complex full matrices.
Definition cp_cfm_basic_linalg.F:16
cp_cfm_basic_linalg::cp_cfm_column_scale
subroutine, public cp_cfm_column_scale(matrix_a, scaling)
Scales columns of the full matrix by corresponding factors.
Definition cp_cfm_basic_linalg.F:649
cp_cfm_diag
used for collecting diagonalization schemes available for cp_cfm_type
Definition cp_cfm_diag.F:14
cp_cfm_diag::cp_cfm_heevd
subroutine, public cp_cfm_heevd(matrix, eigenvectors, eigenvalues)
Perform a diagonalisation of a complex matrix.
Definition cp_cfm_diag.F:52
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:121
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:159
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_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
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::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:208
cp_fm_basic_linalg
basic linear algebra operations for full matrices
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_upper_to_full
subroutine, public cp_fm_upper_to_full(matrix, work)
given an upper triangular matrix computes the corresponding full matrix
Definition cp_fm_basic_linalg.F:1759
cp_fm_basic_linalg::cp_fm_cholesky_restore
subroutine, public cp_fm_cholesky_restore(fm_matrix, neig, fm_matrixb, fm_matrixout, op, pos, transa)
...
Definition cp_fm_basic_linalg.F:3162
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_triangular_multiply
subroutine, public cp_fm_triangular_multiply(triangular_matrix, matrix_b, side, transpose_tr, invert_tr, uplo_tr, unit_diag_tr, n_rows, n_cols, alpha)
multiplies in place by a triangular matrix: matrix_b = alpha op(triangular_matrix) matrix_b or (if si...
Definition cp_fm_basic_linalg.F:1592
cp_fm_cholesky
various cholesky decomposition related routines
Definition cp_fm_cholesky.F:14
cp_fm_cholesky::cp_fm_cholesky_invert
subroutine, public cp_fm_cholesky_invert(matrix, n, info_out)
used to replace the cholesky decomposition by the inverse
Definition cp_fm_cholesky.F:122
cp_fm_cholesky::cp_fm_cholesky_decompose
subroutine, public cp_fm_cholesky_decompose(matrix, n, info_out)
used to replace a symmetric positive def. matrix M with its cholesky decomposition U: M = U^T * U,...
Definition cp_fm_cholesky.F:50
cp_fm_cholesky::cp_fm_cholesky_reduce
subroutine, public cp_fm_cholesky_reduce(matrix, matrixb, itype)
reduce a matrix pencil A,B to normal form B has to be cholesky decomposed with cp_fm_cholesky_decompo...
Definition cp_fm_cholesky.F:192
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_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:320
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1016
cp_fm_types::cp_fm_set_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_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:167
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:803
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_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:973
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:724
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
input_section_types::section_get_lval
logical function, public section_get_lval(section_vals, keyword_name)
...
Definition input_section_types.F:1005
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::one
real(kind=dp), parameter, public one
Definition mathconstants.F:123
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition mathconstants.F:112
mathconstants::zero
real(kind=dp), parameter, public zero
Definition mathconstants.F:123
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
moments_utils
Calculates the moment integrals <a|r^m|b>
Definition moments_utils.F:15
moments_utils::get_reference_point
subroutine, public get_reference_point(rpoint, drpoint, qs_env, fist_env, reference, ref_point, ifirst, ilast)
...
Definition moments_utils.F:61
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_dftb_matrices
Calculation of Overlap and Hamiltonian matrices in DFTB.
Definition qs_dftb_matrices.F:12
qs_dftb_matrices::build_dftb_overlap
subroutine, public build_dftb_overlap(qs_env, nderivative, matrix_s)
...
Definition qs_dftb_matrices.F:663
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_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
qs_moments
Calculates the moment integrals <a|r^m|b> and <a|r x d/dr|b>
Definition qs_moments.F:14
qs_moments::build_local_magmom_matrix
subroutine, public build_local_magmom_matrix(qs_env, magmom, nmoments, ref_point, ref_points, basis_type)
...
Definition qs_moments.F:1123
qs_moments::build_local_moment_matrix
subroutine, public build_local_moment_matrix(qs_env, moments, nmoments, ref_point, ref_points, basis_type)
...
Definition qs_moments.F:558
qs_moments::build_berry_moment_matrix
subroutine, public build_berry_moment_matrix(qs_env, cosmat, sinmat, kvec, sab_orb_external, basis_type)
...
Definition qs_moments.F:1336
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
rt_delta_pulse
Routines to apply a delta pulse for RTP and EMD.
Definition rt_delta_pulse.F:12
rt_delta_pulse::apply_delta_pulse
subroutine, public apply_delta_pulse(qs_env, rtp, rtp_control)
Interface to call the delta pulse depending on the type of calculation.
Definition rt_delta_pulse.F:104
rt_propagation_types
Types and set_get for real time propagation depending on runtype and diagonalization method different...
Definition rt_propagation_types.F:21
rt_propagation_types::rt_prop_create_mos
subroutine, public rt_prop_create_mos(rtp, mos, mpools, dft_control, mos_aux, init_mos_old, init_mos_new, init_mos_next, init_mos_admn)
Initialize the mos for rtp.
Definition rt_propagation_types.F:294
rt_propagation_types::get_rtp
subroutine, public get_rtp(rtp, exp_h_old, exp_h_new, h_last_iter, rho_old, rho_next, rho_new, mos, mos_new, mos_old, mos_next, s_inv, s_half, s_minus_half, b_mat, c_mat, propagator_matrix, mixing, mixing_factor, s_der, dt, nsteps, sinvh, sinvh_imag, sinvb, admm_mos)
...
Definition rt_propagation_types.F:408
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
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_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:68
cp_control_types::dft_control_type
Definition cp_control_types.F:559
cp_control_types::rtp_control_type
Definition cp_control_types.F:65
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
rt_propagation_types::rt_prop_type
Definition rt_propagation_types.F:76