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qs_scf_csr_write.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Functions to print the KS and S matrix in the CSR format to file
10!> \par History
11!> Started as a copy from the relevant part of qs_scf_post_gpw
12!> \author Fabian Ducry (05.2020)
13! **************************************************************************************************
14MODULE qs_scf_csr_write
15 USE cp_dbcsr_api, ONLY: &
16 dbcsr_convert_dbcsr_to_csr, dbcsr_copy, dbcsr_create, &
17 dbcsr_csr_create_and_convert_complex, dbcsr_csr_create_from_dbcsr, &
18 dbcsr_csr_dbcsr_blkrow_dist, dbcsr_csr_destroy, dbcsr_csr_type, dbcsr_csr_write, &
19 dbcsr_desymmetrize, dbcsr_finalize, dbcsr_get_block_p, dbcsr_has_symmetry, dbcsr_p_type, &
20 dbcsr_put_block, dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, &
21 dbcsr_type_no_symmetry, dbcsr_type_symmetric
22 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
23 USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
24 dbcsr_deallocate_matrix_set
25 USE cp_log_handling, ONLY: cp_get_default_logger,&
26 cp_logger_get_default_io_unit,&
27 cp_logger_type
28 USE cp_output_handling, ONLY: cp_p_file,&
29 cp_print_key_finished_output,&
30 cp_print_key_should_output,&
31 cp_print_key_unit_nr
32 USE input_section_types, ONLY: section_vals_get_subs_vals,&
33 section_vals_type,&
34 section_vals_val_get
35 USE kinds, ONLY: default_path_length,&
36 dp
37 USE kpoint_methods, ONLY: rskp_transform
38 USE kpoint_types, ONLY: get_kpoint_info,&
39 kpoint_type
40 USE qs_environment_types, ONLY: get_qs_env,&
41 qs_environment_type
42 USE qs_neighbor_list_types, ONLY: get_iterator_info,&
43 get_neighbor_list_set_p,&
44 neighbor_list_iterate,&
45 neighbor_list_iterator_create,&
46 neighbor_list_iterator_p_type,&
47 neighbor_list_iterator_release,&
48 neighbor_list_set_p_type
49#include "./base/base_uses.f90"
50
51 IMPLICIT NONE
52 PRIVATE
53
54 ! Global parameters
55 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_csr_write'
56 PUBLIC :: write_ks_matrix_csr, &
57 write_s_matrix_csr
58
59! **************************************************************************************************
60
61CONTAINS
62
63!**************************************************************************************************
64!> \brief writing the KS matrix in csr format into a file
65!> \param qs_env qs environment
66!> \param input the input
67!> \par History
68!> Moved to module qs_scf_csr_write (05.2020)
69!> \author Mohammad Hossein Bani-Hashemian
70! **************************************************************************************************
71 SUBROUTINE write_ks_matrix_csr(qs_env, input)
72 TYPE(qs_environment_type), POINTER :: qs_env
73 TYPE(section_vals_type), POINTER :: input
74
75 CHARACTER(len=*), PARAMETER :: routinen = 'write_ks_matrix_csr'
76
77 INTEGER :: handle, output_unit
78 LOGICAL :: do_kpoints, do_ks_csr_write, real_space
79 TYPE(cp_logger_type), POINTER :: logger
80 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks
81 TYPE(kpoint_type), POINTER :: kpoints
82 TYPE(section_vals_type), POINTER :: dft_section
83
84 CALL timeset(routinen, handle)
85
86 NULLIFY (dft_section)
87
88 logger => cp_get_default_logger()
89 output_unit = cp_logger_get_default_io_unit(logger)
90
91 dft_section => section_vals_get_subs_vals(input, "DFT")
92 do_ks_csr_write = btest(cp_print_key_should_output(logger%iter_info, dft_section, &
93 "PRINT%KS_CSR_WRITE"), cp_p_file)
94
95 IF (do_ks_csr_write) THEN
96 CALL get_qs_env(qs_env=qs_env, kpoints=kpoints, matrix_ks_kp=matrix_ks, do_kpoints=do_kpoints)
97 CALL section_vals_val_get(dft_section, "PRINT%KS_CSR_WRITE%REAL_SPACE", &
98 l_val=real_space)
99
100 IF (do_kpoints .AND. .NOT. real_space) THEN
101 CALL write_matrix_kp_csr(mat=matrix_ks, dft_section=dft_section, &
102 kpoints=kpoints, prefix="KS")
103 ELSE
104 CALL write_matrix_csr(dft_section, mat=matrix_ks, kpoints=kpoints, do_kpoints=do_kpoints, &
105 prefix="KS")
106 END IF
107 END IF
108
109 CALL timestop(handle)
110
111 END SUBROUTINE write_ks_matrix_csr
112
113!**************************************************************************************************
114!> \brief writing the overlap matrix in csr format into a file
115!> \param qs_env qs environment
116!> \param input the input
117!> \par History
118!> Moved to module qs_scf_csr_write
119!> \author Mohammad Hossein Bani-Hashemian
120! **************************************************************************************************
121 SUBROUTINE write_s_matrix_csr(qs_env, input)
122 TYPE(qs_environment_type), POINTER :: qs_env
123 TYPE(section_vals_type), POINTER :: input
124
125 CHARACTER(len=*), PARAMETER :: routinen = 'write_s_matrix_csr'
126
127 INTEGER :: handle, output_unit
128 LOGICAL :: do_kpoints, do_s_csr_write, real_space
129 TYPE(cp_logger_type), POINTER :: logger
130 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s
131 TYPE(kpoint_type), POINTER :: kpoints
132 TYPE(section_vals_type), POINTER :: dft_section
133
134 CALL timeset(routinen, handle)
135
136 NULLIFY (dft_section)
137
138 logger => cp_get_default_logger()
139 output_unit = cp_logger_get_default_io_unit(logger)
140
141 dft_section => section_vals_get_subs_vals(input, "DFT")
142 do_s_csr_write = btest(cp_print_key_should_output(logger%iter_info, dft_section, &
143 "PRINT%S_CSR_WRITE"), cp_p_file)
144
145 IF (do_s_csr_write) THEN
146 CALL get_qs_env(qs_env=qs_env, kpoints=kpoints, matrix_s_kp=matrix_s, do_kpoints=do_kpoints)
147 CALL section_vals_val_get(dft_section, "PRINT%S_CSR_WRITE%REAL_SPACE", &
148 l_val=real_space)
149
150 IF (do_kpoints .AND. .NOT. real_space) THEN
151 CALL write_matrix_kp_csr(mat=matrix_s, dft_section=dft_section, &
152 kpoints=kpoints, prefix="S")
153 ELSE
154 CALL write_matrix_csr(dft_section, mat=matrix_s, kpoints=kpoints, do_kpoints=do_kpoints, &
155 prefix="S")
156 END IF
157 END IF
158
159 CALL timestop(handle)
160
161 END SUBROUTINE write_s_matrix_csr
162
163! **************************************************************************************************
164!> \brief helper function to print the real space representation of KS or S matrix to file
165!> \param dft_section the dft_section
166!> \param mat Hamiltonian or overlap matrix
167!> \param kpoints Kpoint environment
168!> \param prefix string to distinguish between KS and S matrix
169!> \param do_kpoints Whether it is a gamma-point or k-point calculation
170!> \par History
171!> Moved most of the code from write_ks_matrix_csr and write_s_matrix_csr
172!> Removed the code for printing k-point dependent matrices and added
173!> printing of the real space representation
174! **************************************************************************************************
175 SUBROUTINE write_matrix_csr(dft_section, mat, kpoints, prefix, do_kpoints)
176 TYPE(section_vals_type), INTENT(IN), POINTER :: dft_section
177 TYPE(dbcsr_p_type), DIMENSION(:, :), INTENT(IN), &
178 POINTER :: mat
179 TYPE(kpoint_type), INTENT(IN), POINTER :: kpoints
180 CHARACTER(*), INTENT(in) :: prefix
181 LOGICAL, INTENT(IN) :: do_kpoints
182
183 CHARACTER(len=*), PARAMETER :: routinen = 'write_matrix_csr'
184
185 CHARACTER(LEN=default_path_length) :: file_name, fileformat, subs_string
186 INTEGER :: handle, ic, ispin, ncell, nspin, &
187 output_unit, unit_nr
188 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: index_to_cell
189 INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: cell_to_index
190 INTEGER, DIMENSION(:, :), POINTER :: i2c
191 INTEGER, DIMENSION(:, :, :), POINTER :: c2i
192 LOGICAL :: bin, do_symmetric, uptr
193 REAL(kind=dp) :: thld
194 TYPE(cp_logger_type), POINTER :: logger
195 TYPE(dbcsr_csr_type) :: mat_csr
196 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_nosym
197 TYPE(dbcsr_type) :: matrix_nosym
198 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
199 POINTER :: sab_nl
200
201 CALL timeset(routinen, handle)
202
203 logger => cp_get_default_logger()
204 output_unit = cp_logger_get_default_io_unit(logger)
205
206 subs_string = "PRINT%"//prefix//"_CSR_WRITE"
207
208 CALL section_vals_val_get(dft_section, subs_string//"%THRESHOLD", r_val=thld)
209 CALL section_vals_val_get(dft_section, subs_string//"%UPPER_TRIANGULAR", l_val=uptr)
210 CALL section_vals_val_get(dft_section, subs_string//"%BINARY", l_val=bin)
211
212 IF (bin) THEN
213 fileformat = "UNFORMATTED"
214 ELSE
215 fileformat = "FORMATTED"
216 END IF
217
218 nspin = SIZE(mat, 1)
219 ncell = SIZE(mat, 2)
220
221 IF (do_kpoints) THEN
222
223 i2c => kpoints%index_to_cell
224 c2i => kpoints%cell_to_index
225
226 NULLIFY (sab_nl)
227 CALL get_kpoint_info(kpoints, sab_nl=sab_nl)
228 CALL get_neighbor_list_set_p(neighbor_list_sets=sab_nl, symmetric=do_symmetric)
229
230 ! desymmetrize the KS or S matrices if necessary
231 IF (do_symmetric) THEN
232 CALL desymmetrize_rs_matrix(mat, mat_nosym, cell_to_index, index_to_cell, kpoints)
233 ncell = SIZE(index_to_cell, 2) ! update the number of cells
234 ELSE
235 ALLOCATE (cell_to_index(lbound(c2i, 1):ubound(c2i, 1), &
236 lbound(c2i, 2):ubound(c2i, 2), &
237 lbound(c2i, 3):ubound(c2i, 3)))
238 cell_to_index(lbound(c2i, 1):ubound(c2i, 1), &
239 lbound(c2i, 2):ubound(c2i, 2), &
240 lbound(c2i, 3):ubound(c2i, 3)) = c2i
241
242 ALLOCATE (index_to_cell(3, ncell))
243 index_to_cell(1:3, 1:ncell) = i2c
244
245 mat_nosym => mat
246 END IF
247
248 ! print the index to cell mapping to the output
249 IF (output_unit > 0) THEN
250 WRITE (output_unit, "(/,A15,T15,I4,A)") prefix//" CSR write| ", &
251 ncell, " periodic images"
252 WRITE (output_unit, "(T7,A,T17,A,T24,A,T31,A)") "Number", "X", "Y", "Z"
253 DO ic = 1, ncell
254 WRITE (output_unit, "(T8,I3,T15,I3,T22,I3,T29,I3)") ic, index_to_cell(:, ic)
255 END DO
256 END IF
257 END IF
258
259 ! write the csr file(s)
260 DO ispin = 1, nspin
261 DO ic = 1, ncell
262 IF (do_kpoints) THEN
263 CALL dbcsr_copy(matrix_nosym, mat_nosym(ispin, ic)%matrix)
264 WRITE (file_name, '(2(A,I0))') prefix//"_SPIN_", ispin, "_R_", ic
265 ELSE
266 IF (dbcsr_has_symmetry(mat(ispin, ic)%matrix)) THEN
267 CALL dbcsr_desymmetrize(mat(ispin, ic)%matrix, matrix_nosym)
268 ELSE
269 CALL dbcsr_copy(matrix_nosym, mat(ispin, ic)%matrix)
270 END IF
271 WRITE (file_name, '(A,I0)') prefix//"_SPIN_", ispin
272 END IF
273 ! Convert dbcsr to csr
274 CALL dbcsr_csr_create_from_dbcsr(matrix_nosym, &
275 mat_csr, dbcsr_csr_dbcsr_blkrow_dist)
276 CALL dbcsr_convert_dbcsr_to_csr(matrix_nosym, mat_csr)
277 ! Write to file
278 unit_nr = cp_print_key_unit_nr(logger, dft_section, subs_string, &
279 extension=".csr", middle_name=trim(file_name), &
280 file_status="REPLACE", file_form=fileformat)
281 CALL dbcsr_csr_write(mat_csr, unit_nr, upper_triangle=uptr, threshold=thld, binary=bin)
282
283 CALL cp_print_key_finished_output(unit_nr, logger, dft_section, subs_string)
284 CALL dbcsr_csr_destroy(mat_csr)
285 CALL dbcsr_release(matrix_nosym)
286 END DO
287 END DO
288
289 ! clean up
290 IF (do_kpoints) THEN
291 DEALLOCATE (cell_to_index, index_to_cell)
292 IF (do_symmetric) THEN
293 DO ispin = 1, nspin
294 DO ic = 1, ncell
295 CALL dbcsr_release(mat_nosym(ispin, ic)%matrix)
296 END DO
297 END DO
298 CALL dbcsr_deallocate_matrix_set(mat_nosym)
299 END IF
300 END IF
301 CALL timestop(handle)
302
303 END SUBROUTINE write_matrix_csr
304
305! **************************************************************************************************
306!> \brief helper function to print the k-dependent KS or S matrix to file
307!> \param mat Hamiltonian or overlap matrix for k-point calculations
308!> \param dft_section the dft_section
309!> \param kpoints Kpoint environment
310!> \param prefix string to distinguish between KS and S matrix
311!> \par History
312!> Moved the code from write_matrix_csr to write_matrix_kp_csr
313!> \author Fabian Ducry
314! **************************************************************************************************
315 SUBROUTINE write_matrix_kp_csr(mat, dft_section, kpoints, prefix)
316 TYPE(dbcsr_p_type), DIMENSION(:, :), INTENT(IN), &
317 POINTER :: mat
318 TYPE(section_vals_type), INTENT(IN), POINTER :: dft_section
319 TYPE(kpoint_type), INTENT(IN), POINTER :: kpoints
320 CHARACTER(*), INTENT(in) :: prefix
321
322 CHARACTER(len=*), PARAMETER :: routinen = 'write_matrix_kp_csr'
323
324 CHARACTER(LEN=default_path_length) :: file_name, fileformat, subs_string
325 INTEGER :: handle, igroup, ik, ikp, ispin, kplocal, &
326 nkp_groups, output_unit, unit_nr
327 INTEGER, DIMENSION(2) :: kp_range
328 INTEGER, DIMENSION(:, :), POINTER :: kp_dist
329 LOGICAL :: bin, uptr, use_real_wfn
330 REAL(kind=dp) :: thld
331 REAL(kind=dp), DIMENSION(:, :), POINTER :: xkp
332 TYPE(cp_logger_type), POINTER :: logger
333 TYPE(dbcsr_csr_type) :: mat_csr
334 TYPE(dbcsr_type) :: matrix_nosym
335 TYPE(dbcsr_type), POINTER :: imatrix, imatrix_nosym, rmatrix, &
336 rmatrix_nosym
337 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
338 POINTER :: sab_nl
339
340 CALL timeset(routinen, handle)
341
342 logger => cp_get_default_logger()
343 output_unit = cp_logger_get_default_io_unit(logger)
344
345 subs_string = "PRINT%"//prefix//"_CSR_WRITE"
346
347 CALL section_vals_val_get(dft_section, subs_string//"%THRESHOLD", r_val=thld)
348 CALL section_vals_val_get(dft_section, subs_string//"%UPPER_TRIANGULAR", l_val=uptr)
349 CALL section_vals_val_get(dft_section, subs_string//"%BINARY", l_val=bin)
350
351 IF (bin) THEN
352 fileformat = "UNFORMATTED"
353 ELSE
354 fileformat = "FORMATTED"
355 END IF
356
357 NULLIFY (sab_nl)
358
359 ! Calculate the Hamiltonian at the k-points
360 CALL get_kpoint_info(kpoints, xkp=xkp, use_real_wfn=use_real_wfn, kp_range=kp_range, &
361 nkp_groups=nkp_groups, kp_dist=kp_dist, sab_nl=sab_nl)
362
363 ALLOCATE (rmatrix)
364 CALL dbcsr_create(rmatrix, template=mat(1, 1)%matrix, &
365 matrix_type=dbcsr_type_symmetric)
366 CALL cp_dbcsr_alloc_block_from_nbl(rmatrix, sab_nl)
367
368 IF (.NOT. use_real_wfn) THEN
369 ! Allocate temporary variables
370 ALLOCATE (rmatrix_nosym, imatrix, imatrix_nosym)
371 CALL dbcsr_create(rmatrix_nosym, template=mat(1, 1)%matrix, &
372 matrix_type=dbcsr_type_no_symmetry)
373 CALL dbcsr_create(imatrix, template=mat(1, 1)%matrix, &
374 matrix_type=dbcsr_type_antisymmetric)
375 CALL dbcsr_create(imatrix_nosym, template=mat(1, 1)%matrix, &
376 matrix_type=dbcsr_type_no_symmetry)
377 CALL cp_dbcsr_alloc_block_from_nbl(rmatrix_nosym, sab_nl)
378 CALL cp_dbcsr_alloc_block_from_nbl(imatrix, sab_nl)
379 CALL cp_dbcsr_alloc_block_from_nbl(imatrix_nosym, sab_nl)
380 END IF
381
382 kplocal = kp_range(2) - kp_range(1) + 1
383 DO ikp = 1, kplocal
384 DO ispin = 1, SIZE(mat, 1)
385 DO igroup = 1, nkp_groups
386 ! number of current kpoint
387 ik = kp_dist(1, igroup) + ikp - 1
388 CALL dbcsr_set(rmatrix, 0.0_dp)
389 IF (use_real_wfn) THEN
390 ! FT of the matrix
391 CALL rskp_transform(rmatrix=rmatrix, rsmat=mat, ispin=ispin, &
392 xkp=xkp(1:3, ik), cell_to_index=kpoints%cell_to_index, sab_nl=sab_nl)
393 ! Convert to desymmetrized csr matrix
394 CALL dbcsr_desymmetrize(rmatrix, matrix_nosym)
395 CALL dbcsr_csr_create_from_dbcsr(matrix_nosym, mat_csr, dbcsr_csr_dbcsr_blkrow_dist)
396 CALL dbcsr_convert_dbcsr_to_csr(matrix_nosym, mat_csr)
397 CALL dbcsr_release(matrix_nosym)
398 ELSE
399 ! FT of the matrix
400 CALL dbcsr_set(imatrix, 0.0_dp)
401 CALL rskp_transform(rmatrix=rmatrix, cmatrix=imatrix, rsmat=mat, ispin=ispin, &
402 xkp=xkp(1:3, ik), cell_to_index=kpoints%cell_to_index, sab_nl=sab_nl)
403
404 ! Desymmetrize and sum the real and imaginary part into
405 ! cmatrix
406 CALL dbcsr_desymmetrize(rmatrix, rmatrix_nosym)
407 CALL dbcsr_desymmetrize(imatrix, imatrix_nosym)
408 ! Convert to csr
409 CALL dbcsr_csr_create_and_convert_complex(rmatrix=rmatrix_nosym, &
410 imatrix=imatrix_nosym, &
411 csr_mat=mat_csr, &
412 dist_format=dbcsr_csr_dbcsr_blkrow_dist)
413 END IF
414 ! Write to file
415 WRITE (file_name, '(2(A,I0))') prefix//"_SPIN_", ispin, "_K_", ik
416 unit_nr = cp_print_key_unit_nr(logger, dft_section, subs_string, &
417 extension=".csr", middle_name=trim(file_name), &
418 file_status="REPLACE", file_form=fileformat)
419 CALL dbcsr_csr_write(mat_csr, unit_nr, upper_triangle=uptr, threshold=thld, binary=bin)
420
421 CALL cp_print_key_finished_output(unit_nr, logger, dft_section, subs_string)
422
423 CALL dbcsr_csr_destroy(mat_csr)
424 END DO
425 END DO
426 END DO
427 CALL dbcsr_release(rmatrix)
428 DEALLOCATE (rmatrix)
429 IF (.NOT. use_real_wfn) THEN
430 CALL dbcsr_release(rmatrix_nosym)
431 CALL dbcsr_release(imatrix)
432 CALL dbcsr_release(imatrix_nosym)
433 DEALLOCATE (rmatrix_nosym, imatrix, imatrix_nosym)
434 END IF
435 CALL timestop(handle)
436
437 END SUBROUTINE write_matrix_kp_csr
438
439! **************************************************************************************************
440!> \brief Desymmetrizes the KS or S matrices which are stored in symmetric !matrices
441!> \param mat Hamiltonian or overlap matrices
442!> \param mat_nosym Desymmetrized Hamiltonian or overlap matrices
443!> \param cell_to_index Mapping of cell indices to linear RS indices
444!> \param index_to_cell Mapping of linear RS indices to cell indices
445!> \param kpoints Kpoint environment
446!> \author Fabian Ducry
447! **************************************************************************************************
448 SUBROUTINE desymmetrize_rs_matrix(mat, mat_nosym, cell_to_index, index_to_cell, kpoints)
449 TYPE(dbcsr_p_type), DIMENSION(:, :), INTENT(IN), &
450 POINTER :: mat
451 TYPE(dbcsr_p_type), DIMENSION(:, :), &
452 INTENT(INOUT), POINTER :: mat_nosym
453 INTEGER, ALLOCATABLE, DIMENSION(:, :, :), &
454 INTENT(OUT) :: cell_to_index
455 INTEGER, ALLOCATABLE, DIMENSION(:, :), INTENT(OUT) :: index_to_cell
456 TYPE(kpoint_type), INTENT(IN), POINTER :: kpoints
457
458 CHARACTER(len=*), PARAMETER :: routinen = 'desymmetrize_rs_matrix'
459
460 INTEGER :: handle, iatom, ic, icn, icol, irow, &
461 ispin, jatom, ncell, nomirror, nspin, &
462 nx, ny, nz
463 INTEGER, DIMENSION(3) :: cell
464 INTEGER, DIMENSION(:, :), POINTER :: i2c
465 INTEGER, DIMENSION(:, :, :), POINTER :: c2i
466 LOGICAL :: found, lwtr
467 REAL(kind=dp), DIMENSION(:, :), POINTER :: block
468 TYPE(neighbor_list_iterator_p_type), &
469 DIMENSION(:), POINTER :: nl_iterator
470 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
471 POINTER :: sab_nl
472
473 CALL timeset(routinen, handle)
474
475 i2c => kpoints%index_to_cell
476 c2i => kpoints%cell_to_index
477
478 ncell = SIZE(i2c, 2)
479 nspin = SIZE(mat, 1)
480
481 nx = max(abs(lbound(c2i, 1)), abs(ubound(c2i, 1)))
482 ny = max(abs(lbound(c2i, 2)), abs(ubound(c2i, 3)))
483 nz = max(abs(lbound(c2i, 3)), abs(ubound(c2i, 3)))
484 ALLOCATE (cell_to_index(-nx:nx, -ny:ny, -nz:nz))
485 cell_to_index(lbound(c2i, 1):ubound(c2i, 1), &
486 lbound(c2i, 2):ubound(c2i, 2), &
487 lbound(c2i, 3):ubound(c2i, 3)) = c2i
488
489 ! identify cells with no mirror img
490 nomirror = 0
491 DO ic = 1, ncell
492 cell = i2c(:, ic)
493 IF (cell_to_index(-cell(1), -cell(2), -cell(3)) == 0) &
494 nomirror = nomirror + 1
495 END DO
496
497 ! create the mirror imgs
498 ALLOCATE (index_to_cell(3, ncell + nomirror))
499 index_to_cell(:, 1:ncell) = i2c
500
501 nomirror = 0 ! count the imgs without mirror
502 DO ic = 1, ncell
503 cell = index_to_cell(:, ic)
504 IF (cell_to_index(-cell(1), -cell(2), -cell(3)) == 0) THEN
505 nomirror = nomirror + 1
506 index_to_cell(:, ncell + nomirror) = -cell
507 cell_to_index(-cell(1), -cell(2), -cell(3)) = ncell + nomirror
508 END IF
509 END DO
510 ncell = ncell + nomirror
511
512 CALL get_kpoint_info(kpoints, sab_nl=sab_nl)
513 ! allocate the nonsymmetric matrices
514 NULLIFY (mat_nosym)
515 CALL dbcsr_allocate_matrix_set(mat_nosym, nspin, ncell)
516 DO ispin = 1, nspin
517 DO ic = 1, ncell
518 ALLOCATE (mat_nosym(ispin, ic)%matrix)
519 CALL dbcsr_create(matrix=mat_nosym(ispin, ic)%matrix, &
520 template=mat(1, 1)%matrix, &
521 matrix_type=dbcsr_type_no_symmetry)
522 CALL cp_dbcsr_alloc_block_from_nbl(mat_nosym(ispin, ic)%matrix, &
523 sab_nl, desymmetrize=.true.)
524 CALL dbcsr_set(mat_nosym(ispin, ic)%matrix, 0.0_dp)
525 END DO
526 END DO
527
528 DO ispin = 1, nspin
529 ! desymmetrize the matrix for real space printing
530 CALL neighbor_list_iterator_create(nl_iterator, sab_nl)
531 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
532 CALL get_iterator_info(nl_iterator, iatom=iatom, jatom=jatom, cell=cell)
533
534 ic = cell_to_index(cell(1), cell(2), cell(3))
535 icn = cell_to_index(-cell(1), -cell(2), -cell(3))
536 cpassert(icn > 0)
537
538 irow = iatom
539 icol = jatom
540 lwtr = .false.
541 ! always copy from the top
542 IF (iatom > jatom) THEN
543 irow = jatom
544 icol = iatom
545 lwtr = .true.
546 END IF
547
548 CALL dbcsr_get_block_p(matrix=mat(ispin, ic)%matrix, &
549 row=irow, col=icol, block=block, found=found)
550 cpassert(found)
551
552 ! copy to M(R) at (iatom,jatom)
553 ! copy to M(-R) at (jatom,iatom)
554 IF (lwtr) THEN
555 CALL dbcsr_put_block(matrix=mat_nosym(ispin, ic)%matrix, &
556 row=iatom, col=jatom, block=transpose(block))
557 CALL dbcsr_put_block(matrix=mat_nosym(ispin, icn)%matrix, &
558 row=jatom, col=iatom, block=block)
559 ELSE
560 CALL dbcsr_put_block(matrix=mat_nosym(ispin, ic)%matrix, &
561 row=iatom, col=jatom, block=block)
562 CALL dbcsr_put_block(matrix=mat_nosym(ispin, icn)%matrix, &
563 row=jatom, col=iatom, block=transpose(block))
564 END IF
565 END DO
566 CALL neighbor_list_iterator_release(nl_iterator)
567 END DO
568
569 DO ispin = 1, nspin
570 DO ic = 1, ncell
571 CALL dbcsr_finalize(mat_nosym(ispin, ic)%matrix)
572 END DO
573 END DO
574
575 CALL timestop(handle)
576
577 END SUBROUTINE desymmetrize_rs_matrix
578
579END MODULE qs_scf_csr_write
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_has_symmetry
logical function, public dbcsr_has_symmetry(matrix)
...
Definition cp_dbcsr_api.F:914
cp_dbcsr_api::dbcsr_convert_dbcsr_to_csr
subroutine, public dbcsr_convert_dbcsr_to_csr(dbcsr_mat, csr_mat)
...
Definition cp_dbcsr_api.F:349
cp_dbcsr_api::dbcsr_desymmetrize
subroutine, public dbcsr_desymmetrize(matrix_a, matrix_b)
...
Definition cp_dbcsr_api.F:517
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:679
cp_dbcsr_api::dbcsr_csr_create_and_convert_complex
subroutine, public dbcsr_csr_create_and_convert_complex(rmatrix, imatrix, csr_mat, dist_format)
Combines csr_create_from_dbcsr and convert_dbcsr_to_csr to produce a complex CSR matrix.
Definition cp_dbcsr_api.F:486
cp_dbcsr_api::dbcsr_csr_create_from_dbcsr
subroutine, public dbcsr_csr_create_from_dbcsr(dbcsr_mat, csr_mat, dist_format, csr_sparsity, numnodes)
...
Definition cp_dbcsr_api.F:458
cp_dbcsr_api::dbcsr_finalize
subroutine, public dbcsr_finalize(matrix)
...
Definition cp_dbcsr_api.F:659
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1119
cp_dbcsr_api::dbcsr_put_block
subroutine, public dbcsr_put_block(matrix, row, col, block, summation)
...
Definition cp_dbcsr_api.F:1102
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_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
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:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::rskp_transform
subroutine, public rskp_transform(rmatrix, cmatrix, rsmat, ispin, xkp, cell_to_index, sab_nl, is_complex, rs_sign)
Transformation of real space matrices to a kpoint.
Definition kpoint_methods.F:809
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:365
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, 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, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_neighbor_list_types::neighbor_list_iterator_create
subroutine, public neighbor_list_iterator_create(iterator_set, nl, search, nthread)
Neighbor list iterator functions.
Definition qs_neighbor_list_types.F:165
qs_neighbor_list_types::neighbor_list_iterator_release
subroutine, public neighbor_list_iterator_release(iterator_set)
...
Definition qs_neighbor_list_types.F:251
qs_neighbor_list_types::get_neighbor_list_set_p
subroutine, public get_neighbor_list_set_p(neighbor_list_sets, nlist, symmetric)
Return the components of the first neighbor list set.
Definition qs_neighbor_list_types.F:993
qs_neighbor_list_types::neighbor_list_iterate
integer function, public neighbor_list_iterate(iterator_set, mepos)
...
Definition qs_neighbor_list_types.F:351
qs_neighbor_list_types::get_iterator_info
subroutine, public get_iterator_info(iterator_set, mepos, ikind, jkind, nkind, ilist, nlist, inode, nnode, iatom, jatom, r, cell)
...
Definition qs_neighbor_list_types.F:549
qs_scf_csr_write
Functions to print the KS and S matrix in the CSR format to file.
Definition qs_scf_csr_write.F:14
qs_scf_csr_write::write_s_matrix_csr
subroutine, public write_s_matrix_csr(qs_env, input)
writing the overlap matrix in csr format into a file
Definition qs_scf_csr_write.F:122
qs_scf_csr_write::write_ks_matrix_csr
subroutine, public write_ks_matrix_csr(qs_env, input)
writing the KS matrix in csr format into a file
Definition qs_scf_csr_write.F:72
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_neighbor_list_types::neighbor_list_iterator_p_type
Definition qs_neighbor_list_types.F:117
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67