(git:34ef472)
rt_delta_pulse.F
Go to the documentation of this file.
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 
12 MODULE 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 
93 CONTAINS
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 
784 END MODULE rt_delta_pulse
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
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_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_cholesky::cp_fm_cholesky_restore
subroutine, public cp_fm_cholesky_restore(matrix, neig, matrixb, matrixout, op, pos, transa)
...
Definition: cp_fm_cholesky.F:254
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