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qs_loc_methods.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Driver for the localization that should be general
10!> for all the methods available and all the definition of the
11!> spread functional
12!> Write centers, spread and cubes only if required and for the
13!> selected states
14!> The localized functions are copied in the standard mos array
15!> for the next use
16!> \par History
17!> 01.2008 Teodoro Laino [tlaino] - University of Zurich
18!> - Merging the two localization codes and updating to new structures
19!> \author MI (04.2005)
20! **************************************************************************************************
21MODULE qs_loc_methods
22 USE atomic_kind_types, ONLY: atomic_kind_type,&
23 deallocate_atomic_kind_set,&
24 set_atomic_kind
25 USE cell_types, ONLY: cell_type,&
26 pbc
27 USE cp_control_types, ONLY: dft_control_type
28 USE cp_dbcsr_api, ONLY: dbcsr_copy,&
29 dbcsr_deallocate_matrix,&
30 dbcsr_p_type,&
31 dbcsr_set
32 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
33 cp_dbcsr_sm_fm_multiply
34 USE cp_fm_basic_linalg, ONLY: cp_fm_rot_cols,&
35 cp_fm_rot_rows,&
36 cp_fm_schur_product
37 USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
38 fm_pool_create_fm
39 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
40 cp_fm_struct_release,&
41 cp_fm_struct_type
42 USE cp_fm_types, ONLY: cp_fm_create,&
43 cp_fm_get_element,&
44 cp_fm_get_info,&
45 cp_fm_maxabsval,&
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 cp_to_string
53 USE cp_output_handling, ONLY: cp_iter_string,&
54 cp_p_file,&
55 cp_print_key_finished_output,&
56 cp_print_key_should_output,&
57 cp_print_key_unit_nr
58 USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
59 USE cp_units, ONLY: cp_unit_from_cp2k
60 USE input_constants, ONLY: &
61 do_loc_crazy, do_loc_direct, do_loc_gapo, do_loc_jacobi, do_loc_l1_norm_sd, do_loc_none, &
62 do_loc_scdm, dump_dcd, dump_dcd_aligned_cell, dump_xmol
63 USE input_section_types, ONLY: section_get_ival,&
64 section_get_ivals,&
65 section_vals_get_subs_vals,&
66 section_vals_type,&
67 section_vals_val_get
68 USE kinds, ONLY: default_path_length,&
69 default_string_length,&
70 dp,&
71 sp
72 USE machine, ONLY: m_flush
73 USE mathconstants, ONLY: pi,&
74 twopi
75 USE message_passing, ONLY: mp_para_env_type
76 USE motion_utils, ONLY: get_output_format
77 USE orbital_pointers, ONLY: ncoset
78 USE parallel_gemm_api, ONLY: parallel_gemm
79 USE particle_list_types, ONLY: particle_list_type
80 USE particle_methods, ONLY: get_particle_set,&
81 write_particle_coordinates
82 USE particle_types, ONLY: allocate_particle_set,&
83 deallocate_particle_set,&
84 particle_type
85 USE physcon, ONLY: angstrom
86 USE pw_env_types, ONLY: pw_env_get,&
87 pw_env_type
88 USE pw_pool_types, ONLY: pw_pool_type
89 USE pw_types, ONLY: pw_c1d_gs_type,&
90 pw_r3d_rs_type
91 USE qs_collocate_density, ONLY: calculate_wavefunction
92 USE qs_environment_types, ONLY: get_qs_env,&
93 qs_environment_type
94 USE qs_kind_types, ONLY: qs_kind_type
95 USE qs_loc_types, ONLY: get_qs_loc_env,&
96 qs_loc_env_type
97 USE qs_localization_methods, ONLY: approx_l1_norm_sd,&
98 crazy_rotations,&
99 direct_mini,&
100 jacobi_cg_edf_ls,&
101 jacobi_rotations,&
102 rotate_orbitals,&
103 scdm_qrfact,&
104 zij_matrix
105 USE qs_matrix_pools, ONLY: mpools_get
106 USE qs_moments, ONLY: build_local_moment_matrix
107 USE qs_subsys_types, ONLY: qs_subsys_get,&
108 qs_subsys_type
109 USE string_utilities, ONLY: xstring
110#include "./base/base_uses.f90"
111
112 IMPLICIT NONE
113
114 PRIVATE
115
116! *** Global parameters ***
117
118 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_loc_methods'
119
120! *** Public ***
121 PUBLIC :: qs_print_cubes, centers_spreads_berry, centers_second_moments_loc, &
122 centers_second_moments_berry, jacobi_rotation_pipek, optimize_loc_berry, &
123 optimize_loc_pipek
124
125CONTAINS
126
127! **************************************************************************************************
128!> \brief Calculate and optimize the spread functional as calculated from
129!> the selected mos and by the definition using the berry phase
130!> as given by silvestrelli et al
131!> If required the centers and the spreads for each mos selected
132!> are calculated from z_ij and printed to file.
133!> The centers files is appended if already exists
134!> \param method indicates localization algorithm
135!> \param qs_loc_env new environment for the localization calculations
136!> \param vectors selected mos to be localized
137!> \param op_sm_set sparse matrices containing the integrals of the kind <mi e{iGr} nu>
138!> \param zij_fm_set set of full matrix of size nmoloc x nmoloc, will contain the z_ij numbers
139!> as defined by Silvestrelli et al
140!> \param para_env ...
141!> \param cell ...
142!> \param weights ...
143!> \param ispin ...
144!> \param print_loc_section ...
145!> \param restricted ...
146!> \param nextra ...
147!> \param nmo ...
148!> \param vectors_2 ...
149!> \param guess_mos ...
150!> \par History
151!> 04.2005 created [MI]
152!> \author MI
153!> \note
154!> This definition need the use of complex numbers, therefore the
155!> optimization routines are specific for this case
156!> The file for the centers and the spreads have a xyz format
157! **************************************************************************************************
158 SUBROUTINE optimize_loc_berry(method, qs_loc_env, vectors, op_sm_set, &
159 zij_fm_set, para_env, cell, weights, ispin, print_loc_section, &
160 restricted, nextra, nmo, vectors_2, guess_mos)
161
162 INTEGER, INTENT(IN) :: method
163 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
164 TYPE(cp_fm_type), INTENT(IN) :: vectors
165 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set
166 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: zij_fm_set
167 TYPE(mp_para_env_type), POINTER :: para_env
168 TYPE(cell_type), POINTER :: cell
169 REAL(dp), DIMENSION(:) :: weights
170 INTEGER, INTENT(IN) :: ispin
171 TYPE(section_vals_type), POINTER :: print_loc_section
172 INTEGER :: restricted
173 INTEGER, INTENT(IN), OPTIONAL :: nextra, nmo
174 TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: vectors_2, guess_mos
175
176 CHARACTER(len=*), PARAMETER :: routinen = 'optimize_loc_berry'
177
178 INTEGER :: handle, max_iter, nao, nmoloc, out_each, &
179 output_unit, sweeps
180 LOGICAL :: converged, crazy_use_diag, &
181 do_jacobi_refinement, my_do_mixed
182 REAL(dp) :: crazy_scale, eps_localization, &
183 max_crazy_angle, start_time, &
184 target_time
185 TYPE(cp_logger_type), POINTER :: logger
186
187 CALL timeset(routinen, handle)
188 logger => cp_get_default_logger()
189 output_unit = cp_print_key_unit_nr(logger, print_loc_section, "PROGRAM_RUN_INFO", &
190 extension=".locInfo")
191
192 ! get rows and cols of the input
193 CALL cp_fm_get_info(vectors, nrow_global=nao, ncol_global=nmoloc)
194
195 CALL zij_matrix(vectors, op_sm_set, zij_fm_set)
196
197 max_iter = qs_loc_env%localized_wfn_control%max_iter
198 max_crazy_angle = qs_loc_env%localized_wfn_control%max_crazy_angle
199 crazy_use_diag = qs_loc_env%localized_wfn_control%crazy_use_diag
200 crazy_scale = qs_loc_env%localized_wfn_control%crazy_scale
201 eps_localization = qs_loc_env%localized_wfn_control%eps_localization
202 out_each = qs_loc_env%localized_wfn_control%out_each
203 target_time = qs_loc_env%target_time
204 start_time = qs_loc_env%start_time
205 do_jacobi_refinement = qs_loc_env%localized_wfn_control%jacobi_refinement
206 my_do_mixed = qs_loc_env%localized_wfn_control%do_mixed
207
208 CALL centers_spreads_berry(qs_loc_env, zij_fm_set, nmoloc, cell, weights, &
209 ispin, print_loc_section, only_initial_out=.true.)
210
211 sweeps = 0
212
213 SELECT CASE (method)
214 CASE (do_loc_jacobi)
215 CALL jacobi_rotations(weights, zij_fm_set, vectors, para_env, max_iter=max_iter, &
216 eps_localization=eps_localization, sweeps=sweeps, &
217 out_each=out_each, target_time=target_time, start_time=start_time, &
218 restricted=restricted)
219 CASE (do_loc_gapo)
220 IF (my_do_mixed) THEN
221 IF (nextra > 0) THEN
222 IF (PRESENT(guess_mos)) THEN
223 CALL jacobi_cg_edf_ls(para_env, weights, zij_fm_set, vectors, max_iter, &
224 eps_localization, sweeps, out_each, nextra, &
225 qs_loc_env%localized_wfn_control%do_cg_po, &
226 nmo=nmo, vectors_2=vectors_2, mos_guess=guess_mos)
227 ELSE
228 CALL jacobi_cg_edf_ls(para_env, weights, zij_fm_set, vectors, max_iter, &
229 eps_localization, sweeps, out_each, nextra, &
230 qs_loc_env%localized_wfn_control%do_cg_po, &
231 nmo=nmo, vectors_2=vectors_2)
232 END IF
233 ELSE
234 CALL jacobi_cg_edf_ls(para_env, weights, zij_fm_set, vectors, max_iter, &
235 eps_localization, sweeps, out_each, 0, &
236 qs_loc_env%localized_wfn_control%do_cg_po)
237 END IF
238 ELSE
239 cpabort("GAPO works only with STATES MIXED")
240 END IF
241 CASE (do_loc_scdm)
242 ! Decomposition
243 CALL scdm_qrfact(vectors)
244 ! Calculation of Zij
245 CALL zij_matrix(vectors, op_sm_set, zij_fm_set)
246 IF (do_jacobi_refinement) THEN
247 ! Intermediate spread and centers
248 CALL centers_spreads_berry(qs_loc_env, zij_fm_set, nmoloc, cell, weights, &
249 ispin, print_loc_section, only_initial_out=.true.)
250 CALL jacobi_rotations(weights, zij_fm_set, vectors, para_env, max_iter=max_iter, &
251 eps_localization=eps_localization, sweeps=sweeps, &
252 out_each=out_each, target_time=target_time, start_time=start_time, &
253 restricted=restricted)
254 END IF
255 CASE (do_loc_crazy)
256 CALL crazy_rotations(weights, zij_fm_set, vectors, max_iter=max_iter, max_crazy_angle=max_crazy_angle, &
257 crazy_scale=crazy_scale, crazy_use_diag=crazy_use_diag, &
258 eps_localization=eps_localization, iterations=sweeps, converged=converged)
259 ! Possibly fallback to jacobi if the crazy rotation fails
260 IF (.NOT. converged) THEN
261 IF (qs_loc_env%localized_wfn_control%jacobi_fallback) THEN
262 IF (output_unit > 0) WRITE (output_unit, "(T4,A,I6,/,T4,A)") &
263 " Crazy Wannier localization not converged after ", sweeps, &
264 " iterations, switching to jacobi rotations"
265 CALL jacobi_rotations(weights, zij_fm_set, vectors, para_env, max_iter=max_iter, &
266 eps_localization=eps_localization, sweeps=sweeps, &
267 out_each=out_each, target_time=target_time, start_time=start_time, &
268 restricted=restricted)
269 ELSE
270 IF (output_unit > 0) WRITE (output_unit, "(T4,A,I6,/,T4,A)") &
271 " Crazy Wannier localization not converged after ", sweeps, &
272 " iterations, and jacobi_fallback switched off "
273 END IF
274 END IF
275 CASE (do_loc_direct)
276 CALL direct_mini(weights, zij_fm_set, vectors, max_iter=max_iter, &
277 eps_localization=eps_localization, iterations=sweeps)
278 CASE (do_loc_l1_norm_sd)
279 IF (.NOT. cell%orthorhombic) THEN
280 cpabort("Non-orthorhombic cell with the selected method NYI")
281 ELSE
282 CALL approx_l1_norm_sd(vectors, max_iter, eps_localization, converged, sweeps)
283 ! here we need to set zij for the computation of the centers and spreads
284 CALL zij_matrix(vectors, op_sm_set, zij_fm_set)
285 END IF
286 CASE (do_loc_none)
287 IF (output_unit > 0) THEN
288 WRITE (output_unit, '(T4,A,I6,A)') " No MOS localization applied "
289 END IF
290 CASE DEFAULT
291 cpabort("Unknown localization method")
292 END SELECT
293 IF (output_unit > 0) THEN
294 IF (sweeps <= max_iter) WRITE (output_unit, '(T4,A,I3,A,I6,A)') " Localization for spin ", ispin, &
295 " converged in ", sweeps, " iterations"
296 END IF
297
298 CALL centers_spreads_berry(qs_loc_env, zij_fm_set, nmoloc, cell, weights, &
299 ispin, print_loc_section)
300
301 CALL cp_print_key_finished_output(output_unit, logger, print_loc_section, "PROGRAM_RUN_INFO")
302
303 CALL timestop(handle)
304
305 END SUBROUTINE optimize_loc_berry
306
307! **************************************************************************************************
308!> \brief ...
309!> \param qs_env ...
310!> \param method ...
311!> \param qs_loc_env ...
312!> \param vectors ...
313!> \param zij_fm_set ...
314!> \param ispin ...
315!> \param print_loc_section ...
316!> \par History
317!> 04.2005 created [MI]
318!> \author MI
319! **************************************************************************************************
320 SUBROUTINE optimize_loc_pipek(qs_env, method, qs_loc_env, vectors, zij_fm_set, &
321 ispin, print_loc_section)
322 TYPE(qs_environment_type), POINTER :: qs_env
323 INTEGER, INTENT(IN) :: method
324 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
325 TYPE(cp_fm_type), INTENT(IN) :: vectors
326 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: zij_fm_set
327 INTEGER, INTENT(IN) :: ispin
328 TYPE(section_vals_type), POINTER :: print_loc_section
329
330 CHARACTER(len=*), PARAMETER :: routinen = 'optimize_loc_pipek'
331
332 INTEGER :: handle, iatom, isgf, ldz, nao, natom, &
333 ncol, nmoloc, output_unit, sweeps
334 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf, nsgf
335 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_ao_fm_pools
336 TYPE(cp_fm_type) :: opvec
337 TYPE(cp_fm_type), POINTER :: ov_fm
338 TYPE(cp_logger_type), POINTER :: logger
339 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
340 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
341 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
342
343 CALL timeset(routinen, handle)
344 logger => cp_get_default_logger()
345 output_unit = cp_print_key_unit_nr(logger, print_loc_section, "PROGRAM_RUN_INFO", &
346 extension=".locInfo")
347
348 NULLIFY (particle_set)
349 ! get rows and cols of the input
350 CALL cp_fm_get_info(vectors, nrow_global=nao, ncol_global=nmoloc)
351
352 ! replicate the input kind of matrix
353 CALL cp_fm_create(opvec, vectors%matrix_struct)
354 CALL cp_fm_set_all(opvec, 0.0_dp)
355
356 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, &
357 particle_set=particle_set, qs_kind_set=qs_kind_set)
358
359 natom = SIZE(particle_set, 1)
360 ALLOCATE (first_sgf(natom))
361 ALLOCATE (last_sgf(natom))
362 ALLOCATE (nsgf(natom))
363
364 ! construction of
365 CALL get_particle_set(particle_set, qs_kind_set, &
366 first_sgf=first_sgf, last_sgf=last_sgf, nsgf=nsgf)
367
368 ! Copy the overlap sparse matrix in a full matrix
369 CALL mpools_get(qs_env%mpools, ao_ao_fm_pools=ao_ao_fm_pools)
370 ALLOCATE (ov_fm)
371 CALL fm_pool_create_fm(ao_ao_fm_pools(1)%pool, ov_fm, name=" ")
372 CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, ov_fm)
373
374 ! Compute zij here
375 DO iatom = 1, natom
376 CALL cp_fm_set_all(zij_fm_set(iatom, 1), 0.0_dp)
377 CALL cp_fm_get_info(zij_fm_set(iatom, 1), ncol_global=ldz)
378 isgf = first_sgf(iatom)
379 ncol = nsgf(iatom)
380
381 ! multiply fmxfm, using only part of the ao : Ct x S
382 CALL parallel_gemm('N', 'N', nao, nmoloc, nao, 1.0_dp, ov_fm, vectors, 0.0_dp, opvec, &
383 a_first_col=1, a_first_row=1, b_first_col=1, b_first_row=1)
384
385 CALL parallel_gemm('T', 'N', nmoloc, nmoloc, ncol, 0.5_dp, vectors, opvec, &
386 0.0_dp, zij_fm_set(iatom, 1), &
387 a_first_col=1, a_first_row=isgf, b_first_col=1, b_first_row=isgf)
388
389 CALL parallel_gemm('N', 'N', nao, nmoloc, ncol, 1.0_dp, ov_fm, vectors, 0.0_dp, opvec, &
390 a_first_col=isgf, a_first_row=1, b_first_col=1, b_first_row=isgf)
391
392 CALL parallel_gemm('T', 'N', nmoloc, nmoloc, nao, 0.5_dp, vectors, opvec, &
393 1.0_dp, zij_fm_set(iatom, 1), &
394 a_first_col=1, a_first_row=1, b_first_col=1, b_first_row=1)
395
396 END DO ! iatom
397
398 ! And now perform the optimization and rotate the orbitals
399 SELECT CASE (method)
400 CASE (do_loc_jacobi)
401 CALL jacobi_rotation_pipek(zij_fm_set, vectors, sweeps)
402 CASE (do_loc_gapo)
403 cpabort("GAPO and Pipek not implemented.")
404 CASE (do_loc_crazy)
405 cpabort("Crazy and Pipek not implemented.")
406 CASE (do_loc_l1_norm_sd)
407 cpabort("L1 norm and Pipek not implemented.")
408 CASE (do_loc_direct)
409 cpabort("Direct and Pipek not implemented.")
410 CASE (do_loc_none)
411 IF (output_unit > 0) WRITE (output_unit, '(A,I6,A)') " No MOS localization applied "
412 CASE DEFAULT
413 cpabort("Unknown localization method")
414 END SELECT
415
416 IF (output_unit > 0) WRITE (output_unit, '(A,I3,A,I6,A)') " Localization for spin ", ispin, &
417 " converged in ", sweeps, " iterations"
418
419 CALL centers_spreads_pipek(qs_loc_env, zij_fm_set, particle_set, ispin, &
420 print_loc_section)
421
422 DEALLOCATE (first_sgf, last_sgf, nsgf)
423
424 CALL cp_fm_release(opvec)
425 CALL cp_print_key_finished_output(output_unit, logger, print_loc_section, "PROGRAM_RUN_INFO")
426
427 CALL timestop(handle)
428
429 END SUBROUTINE optimize_loc_pipek
430
431! **************************************************************************************************
432!> \brief 2by2 rotation for the pipek operator
433!> in this case the z_ij numbers are reals
434!> \param zij_fm_set ...
435!> \param vectors ...
436!> \param sweeps ...
437!> \par History
438!> 05-2005 created
439!> \author MI
440! **************************************************************************************************
441 SUBROUTINE jacobi_rotation_pipek(zij_fm_set, vectors, sweeps)
442
443 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: zij_fm_set
444 TYPE(cp_fm_type), INTENT(IN) :: vectors
445 INTEGER :: sweeps
446
447 INTEGER :: iatom, istate, jstate, natom, nstate
448 REAL(kind=dp) :: aij, bij, ct, mii, mij, mjj, ratio, st, &
449 theta, tolerance
450 TYPE(cp_fm_type) :: rmat
451
452 CALL cp_fm_create(rmat, zij_fm_set(1, 1)%matrix_struct)
453 CALL cp_fm_set_all(rmat, 0.0_dp, 1.0_dp)
454
455 CALL cp_fm_get_info(rmat, nrow_global=nstate)
456 tolerance = 1.0e10_dp
457 sweeps = 0
458 natom = SIZE(zij_fm_set, 1)
459 ! do jacobi sweeps until converged
460 DO WHILE (tolerance >= 1.0e-4_dp)
461 sweeps = sweeps + 1
462 DO istate = 1, nstate
463 DO jstate = istate + 1, nstate
464 aij = 0.0_dp
465 bij = 0.0_dp
466 DO iatom = 1, natom
467 CALL cp_fm_get_element(zij_fm_set(iatom, 1), istate, istate, mii)
468 CALL cp_fm_get_element(zij_fm_set(iatom, 1), istate, jstate, mij)
469 CALL cp_fm_get_element(zij_fm_set(iatom, 1), jstate, jstate, mjj)
470 aij = aij + mij*(mii - mjj)
471 bij = bij + mij*mij - 0.25_dp*(mii - mjj)*(mii - mjj)
472 END DO
473 IF (abs(bij) > 1.e-10_dp) THEN
474 ratio = -aij/bij
475 theta = 0.25_dp*atan(ratio)
476 ELSE
477 bij = 0.0_dp
478 theta = 0.0_dp
479 END IF
480 ! Check max or min
481 ! To minimize the spread
482 IF (theta > pi*0.5_dp) THEN
483 theta = theta - pi*0.25_dp
484 ELSE IF (theta < -pi*0.5_dp) THEN
485 theta = theta + pi*0.25_dp
486 END IF
487
488 ct = cos(theta)
489 st = sin(theta)
490
491 CALL cp_fm_rot_cols(rmat, istate, jstate, ct, st)
492
493 DO iatom = 1, natom
494 CALL cp_fm_rot_cols(zij_fm_set(iatom, 1), istate, jstate, ct, st)
495 CALL cp_fm_rot_rows(zij_fm_set(iatom, 1), istate, jstate, ct, st)
496 END DO
497 END DO
498 END DO
499 CALL check_tolerance_real(zij_fm_set, tolerance)
500 END DO
501
502 CALL rotate_orbitals(rmat, vectors)
503 CALL cp_fm_release(rmat)
504
505 END SUBROUTINE jacobi_rotation_pipek
506
507! **************************************************************************************************
508!> \brief ...
509!> \param zij_fm_set ...
510!> \param tolerance ...
511!> \par History
512!> 04.2005 created [MI]
513!> \author MI
514! **************************************************************************************************
515 SUBROUTINE check_tolerance_real(zij_fm_set, tolerance)
516
517 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: zij_fm_set
518 REAL(dp), INTENT(OUT) :: tolerance
519
520 INTEGER :: iatom, istate, jstate, natom, &
521 ncol_local, nrow_global, nrow_local
522 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
523 REAL(dp) :: grad_ij, zii, zij, zjj
524 REAL(dp), DIMENSION(:, :), POINTER :: diag
525 TYPE(cp_fm_type) :: force
526
527 CALL cp_fm_create(force, zij_fm_set(1, 1)%matrix_struct)
528 CALL cp_fm_set_all(force, 0._dp)
529
530 NULLIFY (diag, col_indices, row_indices)
531 natom = SIZE(zij_fm_set, 1)
532 CALL cp_fm_get_info(zij_fm_set(1, 1), nrow_local=nrow_local, &
533 ncol_local=ncol_local, nrow_global=nrow_global, &
534 row_indices=row_indices, col_indices=col_indices)
535 ALLOCATE (diag(nrow_global, natom))
536
537 DO iatom = 1, natom
538 DO istate = 1, nrow_global
539 CALL cp_fm_get_element(zij_fm_set(iatom, 1), istate, istate, diag(istate, iatom))
540 END DO
541 END DO
542
543 DO istate = 1, nrow_local
544 DO jstate = 1, ncol_local
545 grad_ij = 0.0_dp
546 DO iatom = 1, natom
547 zii = diag(row_indices(istate), iatom)
548 zjj = diag(col_indices(jstate), iatom)
549 zij = zij_fm_set(iatom, 1)%local_data(istate, jstate)
550 grad_ij = grad_ij + 4.0_dp*zij*(zjj - zii)
551 END DO
552 force%local_data(istate, jstate) = grad_ij
553 END DO
554 END DO
555
556 DEALLOCATE (diag)
557
558 CALL cp_fm_maxabsval(force, tolerance)
559 CALL cp_fm_release(force)
560
561 END SUBROUTINE check_tolerance_real
562! **************************************************************************************************
563!> \brief ...
564!> \param qs_loc_env ...
565!> \param zij ...
566!> \param nmoloc ...
567!> \param cell ...
568!> \param weights ...
569!> \param ispin ...
570!> \param print_loc_section ...
571!> \param only_initial_out ...
572!> \par History
573!> 04.2005 created [MI]
574!> \author MI
575! **************************************************************************************************
576 SUBROUTINE centers_spreads_berry(qs_loc_env, zij, nmoloc, cell, weights, ispin, &
577 print_loc_section, only_initial_out)
578 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
579 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: zij
580 INTEGER, INTENT(IN) :: nmoloc
581 TYPE(cell_type), POINTER :: cell
582 REAL(dp), DIMENSION(:) :: weights
583 INTEGER, INTENT(IN) :: ispin
584 TYPE(section_vals_type), POINTER :: print_loc_section
585 LOGICAL, INTENT(IN), OPTIONAL :: only_initial_out
586
587 CHARACTER(len=default_path_length) :: file_tmp, iter
588 COMPLEX(KIND=dp) :: z
589 INTEGER :: idir, istate, jdir, nstates, &
590 output_unit, unit_out_s
591 LOGICAL :: my_only_init
592 REAL(dp) :: avg_spread_ii, spread_i, spread_ii, &
593 sum_spread_i, sum_spread_ii
594 REAL(dp), DIMENSION(3) :: c, c2, cpbc
595 REAL(dp), DIMENSION(:, :), POINTER :: centers
596 REAL(kind=dp) :: imagpart, realpart
597 TYPE(cp_logger_type), POINTER :: logger
598 TYPE(section_vals_type), POINTER :: print_key
599
600 NULLIFY (centers, logger, print_key)
601 logger => cp_get_default_logger()
602 my_only_init = .false.
603 IF (PRESENT(only_initial_out)) my_only_init = only_initial_out
604
605 file_tmp = trim(qs_loc_env%tag_mo)//"_spreads_s"//trim(adjustl(cp_to_string(ispin)))
606 output_unit = cp_print_key_unit_nr(logger, print_loc_section, "PROGRAM_RUN_INFO", &
607 extension=".locInfo")
608 unit_out_s = cp_print_key_unit_nr(logger, print_loc_section, "WANNIER_SPREADS", &
609 middle_name=file_tmp, extension=".data")
610 iter = cp_iter_string(logger%iter_info)
611 IF (unit_out_s > 0 .AND. .NOT. my_only_init) WRITE (unit_out_s, '(i6,/,A)') nmoloc, trim(iter)
612
613 CALL cp_fm_get_info(zij(1, 1), nrow_global=nstates)
614 cpassert(nstates >= nmoloc)
615
616 centers => qs_loc_env%localized_wfn_control%centers_set(ispin)%array
617 cpassert(ASSOCIATED(centers))
618 cpassert(SIZE(centers, 2) == nmoloc)
619 sum_spread_i = 0.0_dp
620 sum_spread_ii = 0.0_dp
621 avg_spread_ii = 0.0_dp
622 DO istate = 1, nmoloc
623 c = 0.0_dp
624 c2 = 0.0_dp
625 spread_i = 0.0_dp
626 spread_ii = 0.0_dp
627 DO jdir = 1, SIZE(zij, 2)
628 CALL cp_fm_get_element(zij(1, jdir), istate, istate, realpart)
629 CALL cp_fm_get_element(zij(2, jdir), istate, istate, imagpart)
630 z = cmplx(realpart, imagpart, dp)
631 spread_i = spread_i - weights(jdir)* &
632 log(realpart*realpart + imagpart*imagpart)/twopi/twopi
633 spread_ii = spread_ii + weights(jdir)* &
634 (1.0_dp - (realpart*realpart + imagpart*imagpart))/twopi/twopi
635 IF (jdir < 4) THEN
636 DO idir = 1, 3
637 c(idir) = c(idir) + &
638 (cell%hmat(idir, jdir)/twopi)*aimag(log(z))
639 END DO
640 END IF
641 END DO
642 cpbc = pbc(c, cell)
643 centers(1:3, istate) = cpbc(1:3)
644 centers(4, istate) = spread_i
645 centers(5, istate) = spread_ii
646 sum_spread_i = sum_spread_i + centers(4, istate)
647 sum_spread_ii = sum_spread_ii + centers(5, istate)
648 IF (unit_out_s > 0 .AND. .NOT. my_only_init) WRITE (unit_out_s, '(I6,2F16.8)') istate, centers(4:5, istate)
649 END DO
650 avg_spread_ii = sum_spread_ii/real(nmoloc, kind=dp)
651
652 ! Print of wannier centers
653 print_key => section_vals_get_subs_vals(print_loc_section, "WANNIER_CENTERS")
654 IF (.NOT. my_only_init) CALL print_wannier_centers(qs_loc_env, print_key, centers, logger, ispin)
655
656 IF (output_unit > 0) THEN
657 WRITE (output_unit, '(T4, A, 2x, 2A26,/,T23, A28)') " Spread Functional ", "sum_in -w_i ln(|z_in|^2)", &
658 "sum_in w_i(1-|z_in|^2)", "sum_in w_i(1-|z_in|^2)/n"
659 IF (my_only_init) THEN
660 WRITE (output_unit, '(T4,A,T38,2F20.10,/,T38,F20.10)') " Initial Spread (Berry) : ", &
661 sum_spread_i, sum_spread_ii, avg_spread_ii
662 ELSE
663 WRITE (output_unit, '(T4,A,T38,2F20.10,/,T38,F20.10)') " Total Spread (Berry) : ", &
664 sum_spread_i, sum_spread_ii, avg_spread_ii
665 END IF
666 END IF
667
668 IF (unit_out_s > 0 .AND. .NOT. my_only_init) WRITE (unit_out_s, '(A,2F16.10)') " Total ", sum_spread_i, sum_spread_ii
669
670 CALL cp_print_key_finished_output(unit_out_s, logger, print_loc_section, "WANNIER_SPREADS")
671 CALL cp_print_key_finished_output(output_unit, logger, print_loc_section, "PROGRAM_RUN_INFO")
672
673 END SUBROUTINE centers_spreads_berry
674
675! **************************************************************************************************
676!> \brief define and print the centers and spread
677!> when the pipek operator is used
678!> \param qs_loc_env ...
679!> \param zij_fm_set matrix elements that define the populations on atoms
680!> \param particle_set ...
681!> \param ispin spin 1 or 2
682!> \param print_loc_section ...
683!> \par History
684!> 05.2005 created [MI]
685! **************************************************************************************************
686 SUBROUTINE centers_spreads_pipek(qs_loc_env, zij_fm_set, particle_set, ispin, &
687 print_loc_section)
688
689 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
690 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: zij_fm_set
691 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
692 INTEGER, INTENT(IN) :: ispin
693 TYPE(section_vals_type), POINTER :: print_loc_section
694
695 CHARACTER(len=default_path_length) :: file_tmp, iter
696 INTEGER :: iatom, istate, natom, nstate, unit_out_s
697 INTEGER, DIMENSION(:), POINTER :: atom_of_state
698 REAL(dp) :: r(3)
699 REAL(dp), ALLOCATABLE, DIMENSION(:) :: qii, ziimax
700 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: diag
701 REAL(dp), DIMENSION(:, :), POINTER :: centers
702 TYPE(cp_logger_type), POINTER :: logger
703 TYPE(section_vals_type), POINTER :: print_key
704
705 NULLIFY (centers, logger, print_key)
706 logger => cp_get_default_logger()
707
708 CALL cp_fm_get_info(zij_fm_set(1, 1), nrow_global=nstate)
709 natom = SIZE(zij_fm_set, 1)
710
711 centers => qs_loc_env%localized_wfn_control%centers_set(ispin)%array
712 cpassert(ASSOCIATED(centers))
713 cpassert(SIZE(centers, 2) == nstate)
714
715 file_tmp = trim(qs_loc_env%tag_mo)//"_spreads_s"//trim(adjustl(cp_to_string(ispin)))
716 unit_out_s = cp_print_key_unit_nr(logger, print_loc_section, "WANNIER_SPREADS", &
717 middle_name=file_tmp, extension=".data", log_filename=.false.)
718 iter = cp_iter_string(logger%iter_info)
719 IF (unit_out_s > 0) WRITE (unit_out_s, '(i6,/,A)') trim(iter)
720
721 ALLOCATE (atom_of_state(nstate))
722 atom_of_state = 0
723
724 ALLOCATE (diag(nstate, natom))
725 diag = 0.0_dp
726
727 DO iatom = 1, natom
728 DO istate = 1, nstate
729 CALL cp_fm_get_element(zij_fm_set(iatom, 1), istate, istate, diag(istate, iatom))
730 END DO
731 END DO
732
733 ALLOCATE (qii(nstate), ziimax(nstate))
734 ziimax = 0.0_dp
735 qii = 0.0_dp
736
737 DO iatom = 1, natom
738 DO istate = 1, nstate
739 qii(istate) = qii(istate) + diag(istate, iatom)*diag(istate, iatom)
740 IF (abs(diag(istate, iatom)) > ziimax(istate)) THEN
741 ziimax(istate) = abs(diag(istate, iatom))
742 atom_of_state(istate) = iatom
743 END IF
744 END DO
745 END DO
746
747 DO istate = 1, nstate
748 iatom = atom_of_state(istate)
749 r(1:3) = particle_set(iatom)%r(1:3)
750 centers(1:3, istate) = r(1:3)
751 centers(4, istate) = 1.0_dp/qii(istate)
752 IF (unit_out_s > 0) WRITE (unit_out_s, '(I6,F16.8)') istate, angstrom*centers(4, istate)
753 END DO
754
755 ! Print the wannier centers
756 print_key => section_vals_get_subs_vals(print_loc_section, "WANNIER_CENTERS")
757 CALL print_wannier_centers(qs_loc_env, print_key, centers, logger, ispin)
758
759 CALL cp_print_key_finished_output(unit_out_s, logger, print_loc_section, "WANNIER_SPREADS")
760
761 DEALLOCATE (qii, ziimax, atom_of_state, diag)
762
763 END SUBROUTINE centers_spreads_pipek
764
765! **************************************************************************************************
766!> \brief write the cube files for a set of selected states
767!> \param qs_env ...
768!> \param mo_coeff set mos from which the states to be printed are extracted
769!> \param nstates number of states to be printed
770!> \param state_list list of the indexes of the states to be printed
771!> \param centers centers and spread, all=0 if they hva not been calculated
772!> \param print_key ...
773!> \param root initial part of the cube file names
774!> \param ispin ...
775!> \param idir ...
776!> \param state0 ...
777!> \param file_position ...
778!> \par History
779!> 08.2005 created [MI]
780!> \author MI
781!> \note
782!> This routine should not be in this module
783! **************************************************************************************************
784 SUBROUTINE qs_print_cubes(qs_env, mo_coeff, nstates, state_list, centers, &
785 print_key, root, ispin, idir, state0, file_position)
786
787 TYPE(qs_environment_type), POINTER :: qs_env
788 TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
789 INTEGER, INTENT(IN) :: nstates
790 INTEGER, DIMENSION(:), POINTER :: state_list
791 REAL(dp), DIMENSION(:, :), POINTER :: centers
792 TYPE(section_vals_type), POINTER :: print_key
793 CHARACTER(LEN=*) :: root
794 INTEGER, INTENT(IN), OPTIONAL :: ispin, idir
795 INTEGER, OPTIONAL :: state0
796 CHARACTER(LEN=default_string_length), OPTIONAL :: file_position
797
798 CHARACTER(len=*), PARAMETER :: routinen = 'qs_print_cubes'
799 CHARACTER, DIMENSION(3), PARAMETER :: labels = (/'x', 'y', 'z'/)
800
801 CHARACTER :: label
802 CHARACTER(LEN=default_path_length) :: file_tmp, filename, my_pos
803 CHARACTER(LEN=default_string_length) :: title
804 INTEGER :: handle, ia, ie, istate, ivector, &
805 my_ispin, my_state0, unit_out_c
806 LOGICAL :: add_idir, add_spin, mpi_io
807 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
808 TYPE(cell_type), POINTER :: cell
809 TYPE(cp_logger_type), POINTER :: logger
810 TYPE(dft_control_type), POINTER :: dft_control
811 TYPE(particle_list_type), POINTER :: particles
812 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
813 TYPE(pw_c1d_gs_type) :: wf_g
814 TYPE(pw_env_type), POINTER :: pw_env
815 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
816 TYPE(pw_r3d_rs_type) :: wf_r
817 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
818 TYPE(qs_subsys_type), POINTER :: subsys
819
820 CALL timeset(routinen, handle)
821 NULLIFY (auxbas_pw_pool, pw_env, logger)
822 logger => cp_get_default_logger()
823
824 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
825 CALL qs_subsys_get(subsys, particles=particles)
826
827 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
828
829 CALL auxbas_pw_pool%create_pw(wf_r)
830 CALL auxbas_pw_pool%create_pw(wf_g)
831
832 my_state0 = 0
833 IF (PRESENT(state0)) my_state0 = state0
834
835 add_spin = .false.
836 my_ispin = 1
837 IF (PRESENT(ispin)) THEN
838 add_spin = .true.
839 my_ispin = ispin
840 END IF
841 add_idir = .false.
842 IF (PRESENT(idir)) THEN
843 add_idir = .true.
844 label = labels(idir)
845 END IF
846
847 my_pos = "REWIND"
848 IF (PRESENT(file_position)) THEN
849 my_pos = file_position
850 END IF
851
852 DO istate = 1, nstates
853 ivector = state_list(istate) - my_state0
854 CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, cell=cell, &
855 dft_control=dft_control, particle_set=particle_set, pw_env=pw_env)
856
857 CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, &
858 qs_kind_set, cell, dft_control, particle_set, pw_env)
859
860 ! Formatting the middle part of the name
861 ivector = state_list(istate)
862 CALL xstring(root, ia, ie)
863 IF (add_idir) THEN
864 filename = root(ia:ie)//"_"//label//"_w"//trim(adjustl(cp_to_string(ivector)))
865 ELSE
866 filename = root(ia:ie)//"_w"//trim(adjustl(cp_to_string(ivector)))
867 END IF
868 IF (add_spin) THEN
869 file_tmp = filename
870 CALL xstring(file_tmp, ia, ie)
871 filename = file_tmp(ia:ie)//"_s"//trim(adjustl(cp_to_string(ispin)))
872 END IF
873
874 ! Using the print_key tools to open the file with the proper name
875 mpi_io = .true.
876 unit_out_c = cp_print_key_unit_nr(logger, print_key, "", middle_name=filename, &
877 extension=".cube", file_position=my_pos, log_filename=.false., &
878 mpi_io=mpi_io)
879 IF (SIZE(centers, 1) == 6) THEN
880 WRITE (title, '(A7,I5.5,A2,I1.1,A1,6F10.4)') "WFN ", ivector, "_s", my_ispin, " ", &
881 centers(1:3, istate)*angstrom, centers(4:6, istate)*angstrom
882 ELSE
883 WRITE (title, '(A7,I5.5,A2,I1.1,A1,3F10.4)') "WFN ", ivector, "_s", my_ispin, " ", &
884 centers(1:3, istate)*angstrom
885 END IF
886 CALL cp_pw_to_cube(wf_r, unit_out_c, title, &
887 particles=particles, &
888 stride=section_get_ivals(print_key, "STRIDE"), mpi_io=mpi_io)
889 CALL cp_print_key_finished_output(unit_out_c, logger, print_key, "", mpi_io=mpi_io)
890 END DO
891
892 CALL auxbas_pw_pool%give_back_pw(wf_r)
893 CALL auxbas_pw_pool%give_back_pw(wf_g)
894 CALL timestop(handle)
895 END SUBROUTINE qs_print_cubes
896
897! **************************************************************************************************
898!> \brief Prints wannier centers
899!> \param qs_loc_env ...
900!> \param print_key ...
901!> \param center ...
902!> \param logger ...
903!> \param ispin ...
904! **************************************************************************************************
905 SUBROUTINE print_wannier_centers(qs_loc_env, print_key, center, logger, ispin)
906 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
907 TYPE(section_vals_type), POINTER :: print_key
908 REAL(kind=dp), INTENT(IN) :: center(:, :)
909 TYPE(cp_logger_type), POINTER :: logger
910 INTEGER, INTENT(IN) :: ispin
911
912 CHARACTER(default_string_length) :: iter, unit_str
913 CHARACTER(LEN=default_string_length) :: my_ext, my_form
914 INTEGER :: iunit, l, nstates
915 LOGICAL :: first_time, init_traj
916 REAL(kind=dp) :: unit_conv
917
918 nstates = SIZE(center, 2)
919 my_form = "formatted"
920 my_ext = ".data"
921 IF (btest(cp_print_key_should_output(logger%iter_info, print_key, first_time=first_time) &
922 , cp_p_file)) THEN
923 ! Find out if we want to print IONS+CENTERS or ONLY CENTERS..
924 IF (btest(cp_print_key_should_output(logger%iter_info, print_key, "/IONS+CENTERS") &
925 , cp_p_file)) THEN
926 CALL get_output_format(print_key, my_form=my_form, my_ext=my_ext)
927 END IF
928 IF (first_time .OR. (.NOT. qs_loc_env%first_time)) THEN
929 iunit = cp_print_key_unit_nr(logger, print_key, "", extension=my_ext, file_form=my_form, &
930 middle_name=trim(qs_loc_env%tag_mo)//"_centers_s"//trim(adjustl(cp_to_string(ispin))), &
931 log_filename=.false., on_file=.true., is_new_file=init_traj)
932 IF (iunit > 0) THEN
933 ! Gather units of measure for output (if available)
934 CALL section_vals_val_get(print_key, "UNIT", c_val=unit_str)
935 unit_conv = cp_unit_from_cp2k(1.0_dp, trim(unit_str))
936
937 IF (btest(cp_print_key_should_output(logger%iter_info, print_key, "/IONS+CENTERS"), cp_p_file)) THEN
938 ! Different possible formats
939 CALL print_wannier_traj(qs_loc_env, print_key, center, iunit, init_traj, unit_conv)
940 ELSE
941 ! Default print format
942 iter = cp_iter_string(logger%iter_info)
943 WRITE (iunit, '(i6,/,a)') nstates, trim(iter)
944 DO l = 1, nstates
945 WRITE (iunit, '(A,4F16.8)') "X", unit_conv*center(1:4, l)
946 END DO
947 END IF
948 END IF
949 CALL cp_print_key_finished_output(iunit, logger, print_key, on_file=.true.)
950 END IF
951 END IF
952 END SUBROUTINE print_wannier_centers
953
954! **************************************************************************************************
955!> \brief computes spread and centers
956!> \param qs_loc_env ...
957!> \param print_key ...
958!> \param center ...
959!> \param iunit ...
960!> \param init_traj ...
961!> \param unit_conv ...
962! **************************************************************************************************
963 SUBROUTINE print_wannier_traj(qs_loc_env, print_key, center, iunit, init_traj, unit_conv)
964 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
965 TYPE(section_vals_type), POINTER :: print_key
966 REAL(kind=dp), INTENT(IN) :: center(:, :)
967 INTEGER, INTENT(IN) :: iunit
968 LOGICAL, INTENT(IN) :: init_traj
969 REAL(kind=dp), INTENT(IN) :: unit_conv
970
971 CHARACTER(len=default_string_length) :: iter, remark1, remark2, title
972 INTEGER :: i, iskip, natom, ntot, outformat
973 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
974 TYPE(atomic_kind_type), POINTER :: atomic_kind
975 TYPE(cp_logger_type), POINTER :: logger
976 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
977
978 NULLIFY (particle_set, atomic_kind_set, atomic_kind, logger)
979 logger => cp_get_default_logger()
980 natom = SIZE(qs_loc_env%particle_set)
981 ntot = natom + SIZE(center, 2)
982 CALL allocate_particle_set(particle_set, ntot)
983 ALLOCATE (atomic_kind_set(1))
984 atomic_kind => atomic_kind_set(1)
985 CALL set_atomic_kind(atomic_kind=atomic_kind, kind_number=0, &
986 name="X", element_symbol="X", mass=0.0_dp)
987 ! Particles
988 DO i = 1, natom
989 particle_set(i)%atomic_kind => qs_loc_env%particle_set(i)%atomic_kind
990 particle_set(i)%r = pbc(qs_loc_env%particle_set(i)%r, qs_loc_env%cell)
991 END DO
992 ! Wannier Centers
993 DO i = natom + 1, ntot
994 particle_set(i)%atomic_kind => atomic_kind
995 particle_set(i)%r = pbc(center(1:3, i - natom), qs_loc_env%cell)
996 END DO
997 ! Dump the structure
998 CALL section_vals_val_get(print_key, "FORMAT", i_val=outformat)
999
1000 ! Header file
1001 SELECT CASE (outformat)
1002 CASE (dump_dcd, dump_dcd_aligned_cell)
1003 IF (init_traj) THEN
1004 !Lets write the header for the coordinate dcd
1005 ! Note (TL) : even the new DCD format is unfortunately too poor
1006 ! for our capabilities.. for example here the printing
1007 ! of the geometry could be nested inside several iteration
1008 ! levels.. this cannot be exactly reproduce with DCD.
1009 ! Just as a compromise let's pick-up the value of the MD iteration
1010 ! level. In any case this is not any sensible information for the standard..
1011 iskip = section_get_ival(print_key, "EACH%MD")
1012 WRITE (iunit) "CORD", 0, -1, iskip, &
1013 0, 0, 0, 0, 0, 0, real(0, kind=sp), 1, 0, 0, 0, 0, 0, 0, 0, 0, 24
1014 remark1 = "REMARK FILETYPE CORD DCD GENERATED BY CP2K"
1015 remark2 = "REMARK Support new DCD format with cell information"
1016 WRITE (iunit) 2, remark1, remark2
1017 WRITE (iunit) ntot
1018 CALL m_flush(iunit)
1019 END IF
1020 CASE (dump_xmol)
1021 iter = cp_iter_string(logger%iter_info)
1022 WRITE (unit=title, fmt="(A)") " Particles+Wannier centers. Iteration:"//trim(iter)
1023 CASE DEFAULT
1024 title = ""
1025 END SELECT
1026 CALL write_particle_coordinates(particle_set, iunit, outformat, "POS", title, qs_loc_env%cell, &
1027 unit_conv=unit_conv)
1028 CALL m_flush(iunit)
1029 CALL deallocate_particle_set(particle_set)
1030 CALL deallocate_atomic_kind_set(atomic_kind_set)
1031 END SUBROUTINE print_wannier_traj
1032
1033! **************************************************************************************************
1034!> \brief Compute the second moments of the centers using the local (non-periodic) pos operators
1035!> \param qs_env ...
1036!> \param qs_loc_env ...
1037!> \param print_loc_section ...
1038!> \param ispin ...
1039!> \par History
1040!> 07.2020 created [H. Elgabarty]
1041!> \author Hossam Elgabarty
1042! **************************************************************************************************
1043 SUBROUTINE centers_second_moments_loc(qs_env, qs_loc_env, print_loc_section, ispin)
1044
1045 ! I might not actually need the qs_env
1046 TYPE(qs_environment_type), POINTER :: qs_env
1047 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
1048 TYPE(section_vals_type), POINTER :: print_loc_section
1049 INTEGER, INTENT(IN) :: ispin
1050
1051 INTEGER, PARAMETER :: norder = 2
1052 LOGICAL, PARAMETER :: debug_this_subroutine = .false.
1053
1054 CHARACTER(len=default_path_length) :: file_tmp
1055 INTEGER :: imoment, istate, ncol_global, nm, &
1056 nmoloc, nrow_global, output_unit, &
1057 output_unit_sm
1058 REAL(dp), DIMENSION(:, :), POINTER :: centers
1059 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: moment_set
1060 REAL(kind=dp), DIMENSION(3) :: rcc
1061 REAL(kind=dp), DIMENSION(6) :: cov
1062 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1063 TYPE(cp_fm_type) :: momv, mvector, omvector
1064 TYPE(cp_fm_type), DIMENSION(:), POINTER :: moloc_coeff
1065 TYPE(cp_fm_type), POINTER :: mo_localized
1066 TYPE(cp_logger_type), POINTER :: logger
1067 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, moments
1068 TYPE(mp_para_env_type), POINTER :: para_env
1069
1070 logger => cp_get_default_logger()
1071
1072 output_unit = cp_print_key_unit_nr(logger, print_loc_section, "PROGRAM_RUN_INFO", &
1073 extension=".locInfo")
1074
1075 IF (output_unit > 0) THEN
1076 WRITE (output_unit, '(/,T2,A)') &
1077 '!-----------------------------------------------------------------------------!'
1078 WRITE (output_unit, '(T12,A)') "Computing second moments of Wannier functions..."
1079 WRITE (output_unit, '(T2,A)') &
1080 '!-----------------------------------------------------------------------------!'
1081 END IF
1082
1083 file_tmp = "_r_loc_cov_matrix_"//trim(adjustl(cp_to_string(ispin)))
1084 output_unit_sm = cp_print_key_unit_nr(logger, print_loc_section, "WANNIER_SPREADS", &
1085 middle_name=file_tmp, extension=".data")
1086
1087 CALL get_qs_loc_env(qs_loc_env=qs_loc_env, moloc_coeff=moloc_coeff)
1088 centers => qs_loc_env%localized_wfn_control%centers_set(ispin)%array
1089
1090 CALL get_qs_env(qs_env, matrix_s=matrix_s)
1091
1092 nm = ncoset(norder) - 1
1093
1094 !CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, cell=cell)
1095 !particle_set => qs_loc_env%particle_set
1096 para_env => qs_loc_env%para_env
1097
1098 CALL cp_fm_get_info(moloc_coeff(ispin), ncol_global=nmoloc)
1099 ALLOCATE (moment_set(nm, nmoloc))
1100 moment_set = 0.0_dp
1101
1102 mo_localized => moloc_coeff(ispin)
1103
1104 DO istate = 1, nmoloc
1105 rcc = centers(1:3, istate)
1106 !rcc = 0.0_dp
1107
1108 ALLOCATE (moments(nm))
1109 DO imoment = 1, nm
1110 ALLOCATE (moments(imoment)%matrix)
1111 CALL dbcsr_copy(moments(imoment)%matrix, matrix_s(ispin)%matrix, 'MOM MAT')
1112 CALL dbcsr_set(moments(imoment)%matrix, 0.0_dp)
1113 END DO
1114 !
1115
1116 CALL build_local_moment_matrix(qs_env, moments, norder, rcc)
1117
1118 CALL cp_fm_get_info(mo_localized, ncol_global=ncol_global, nrow_global=nrow_global)
1119 CALL cp_fm_struct_create(fm_struct, nrow_global=nrow_global, ncol_global=1, &
1120 para_env=mo_localized%matrix_struct%para_env, &
1121 context=mo_localized%matrix_struct%context)
1122 CALL cp_fm_create(mvector, fm_struct, name="mvector")
1123 CALL cp_fm_create(omvector, fm_struct, name="omvector")
1124 CALL cp_fm_create(momv, fm_struct, name="omvector")
1125 CALL cp_fm_struct_release(fm_struct)
1126
1127 !cp_fm_to_fm_columns(msource, mtarget, ncol, source_start,target_start)
1128 CALL cp_fm_to_fm(mo_localized, mvector, 1, istate, 1)
1129
1130 DO imoment = 1, nm
1131 CALL cp_dbcsr_sm_fm_multiply(moments(imoment)%matrix, mvector, omvector, 1)
1132 CALL cp_fm_schur_product(mvector, omvector, momv)
1133 !moment_set(imoment, istate) = moment_set(imoment, istate) + SUM(momv%local_data)
1134 moment_set(imoment, istate) = sum(momv%local_data)
1135 END DO
1136 !
1137 CALL cp_fm_release(mvector)
1138 CALL cp_fm_release(omvector)
1139 CALL cp_fm_release(momv)
1140
1141 DO imoment = 1, nm
1142 CALL dbcsr_deallocate_matrix(moments(imoment)%matrix)
1143 END DO
1144 DEALLOCATE (moments)
1145 END DO
1146
1147 CALL para_env%sum(moment_set)
1148
1149 IF (output_unit_sm > 0) THEN
1150 WRITE (unit=output_unit_sm, fmt='(A,T13,A,I1)') "#", &
1151 "SECOND MOMENTS OF WANNIER CENTERS FOR SPIN ", ispin
1152 WRITE (unit=output_unit_sm, fmt='(A,T29,A2,5(14x,A2))') "#", "XX", "XY", "XZ", "YY", "YZ", "ZZ"
1153 DO istate = 1, nmoloc
1154 cov = 0.0_dp
1155 cov(1) = moment_set(4, istate) - moment_set(1, istate)*moment_set(1, istate)
1156 cov(2) = moment_set(5, istate) - moment_set(1, istate)*moment_set(2, istate)
1157 cov(3) = moment_set(6, istate) - moment_set(1, istate)*moment_set(3, istate)
1158 cov(4) = moment_set(7, istate) - moment_set(2, istate)*moment_set(2, istate)
1159 cov(5) = moment_set(8, istate) - moment_set(2, istate)*moment_set(3, istate)
1160 cov(6) = moment_set(9, istate) - moment_set(3, istate)*moment_set(3, istate)
1161 WRITE (unit=output_unit_sm, fmt='(T4,A,I6,6(T20,6F16.8))') "Center:", istate, cov(1:6)
1162 IF (debug_this_subroutine) THEN
1163 WRITE (unit=output_unit_sm, fmt='(T4,A,I5,9(T20,9F12.6))') "Center:", istate, moment_set(1:, istate)
1164 END IF
1165 END DO
1166 END IF
1167 CALL cp_print_key_finished_output(output_unit_sm, logger, print_loc_section, "WANNIER_SPREADS")
1168 CALL cp_print_key_finished_output(output_unit, logger, print_loc_section, "PROGRAM_RUN_INFO")
1169
1170 DEALLOCATE (moment_set)
1171
1172 END SUBROUTINE centers_second_moments_loc
1173
1174! **************************************************************************************************
1175!> \brief Compute the second moments of the centers using a periodic quadrupole operator
1176!> \brief c.f. Wheeler et al. PRB 100 245135 2019, and Kang et al. PRB 100 245134 2019
1177!> \brief The calculation is based on a Taylor expansion of the exp(i k_i r_i r_j k_j) operator to
1178!> \brief to first order in the cosine and the sine parts
1179!> \param qs_env ...
1180!> \param qs_loc_env ...
1181!> \param print_loc_section ...
1182!> \param ispin ...
1183!> \par History
1184!> 08.2020 created [H. Elgabarty]
1185!> \author Hossam Elgabarty
1186! **************************************************************************************************
1187 SUBROUTINE centers_second_moments_berry(qs_env, qs_loc_env, print_loc_section, ispin)
1188
1189 TYPE(qs_environment_type), POINTER :: qs_env
1190 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
1191 TYPE(section_vals_type), POINTER :: print_loc_section
1192 INTEGER, INTENT(IN) :: ispin
1193
1194 INTEGER, PARAMETER :: taylor_order = 1
1195 LOGICAL, PARAMETER :: debug_this_subroutine = .false.
1196
1197 CHARACTER(len=default_path_length) :: file_tmp
1198 COMPLEX(KIND=dp) :: z
1199 INTEGER :: icov, imoment, istate, ncol_global, nm, &
1200 nmoloc, norder, nrow_global, &
1201 output_unit, output_unit_sm
1202 REAL(dp), DIMENSION(:, :), POINTER :: centers
1203 REAL(kind=dp) :: imagpart, lx, ly, lz, realpart
1204 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: moment_set
1205 REAL(kind=dp), DIMENSION(3) :: rcc
1206 REAL(kind=dp), DIMENSION(6) :: cov
1207 TYPE(cell_type), POINTER :: cell
1208 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1209 TYPE(cp_fm_type) :: momv, mvector, omvector
1210 TYPE(cp_fm_type), DIMENSION(:), POINTER :: moloc_coeff
1211 TYPE(cp_fm_type), POINTER :: mo_localized
1212 TYPE(cp_logger_type), POINTER :: logger
1213 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, moments
1214 TYPE(mp_para_env_type), POINTER :: para_env
1215
1216! two pointers, one to each spin channel's coeff. matrix (nao x nmoloc)
1217
1218 logger => cp_get_default_logger()
1219
1220 output_unit = cp_print_key_unit_nr(logger, print_loc_section, "PROGRAM_RUN_INFO", &
1221 extension=".locInfo")
1222
1223 IF (output_unit > 0) THEN
1224 WRITE (output_unit, '(/,T2,A)') &
1225 '!-----------------------------------------------------------------------------!'
1226 WRITE (output_unit, '(T12,A)') "Computing second moments of Wannier functions..."
1227 WRITE (output_unit, '(T2,A)') &
1228 '!-----------------------------------------------------------------------------!'
1229 END IF
1230
1231 file_tmp = "_r_berry_cov_matrix_"//trim(adjustl(cp_to_string(ispin)))
1232 output_unit_sm = cp_print_key_unit_nr(logger, print_loc_section, "WANNIER_SPREADS", &
1233 middle_name=file_tmp, extension=".data")
1234
1235 norder = 2*(2*taylor_order + 1)
1236 nm = (6 + 11*norder + 6*norder**2 + norder**3)/6 - 1
1237
1238 NULLIFY (cell)
1239 CALL get_qs_loc_env(qs_loc_env=qs_loc_env, moloc_coeff=moloc_coeff, cell=cell)
1240 lx = cell%hmat(1, 1)
1241 ly = cell%hmat(2, 2)
1242 lz = cell%hmat(3, 3)
1243
1244 centers => qs_loc_env%localized_wfn_control%centers_set(ispin)%array
1245
1246 para_env => qs_loc_env%para_env
1247
1248 CALL get_qs_env(qs_env, matrix_s=matrix_s)
1249
1250 CALL cp_fm_get_info(moloc_coeff(ispin), ncol_global=nmoloc)
1251
1252 ALLOCATE (moment_set(nm, nmoloc))
1253 moment_set = 0.0_dp
1254
1255 mo_localized => moloc_coeff(ispin)
1256
1257 DO istate = 1, nmoloc
1258 rcc = centers(1:3, istate)
1259 !rcc = 0.0_dp
1260
1261 ALLOCATE (moments(nm))
1262 DO imoment = 1, nm
1263 ALLOCATE (moments(imoment)%matrix)
1264 CALL dbcsr_copy(moments(imoment)%matrix, matrix_s(ispin)%matrix, 'MOM MAT')
1265 CALL dbcsr_set(moments(imoment)%matrix, 0.0_dp)
1266 END DO
1267 !
1268
1269 CALL build_local_moment_matrix(qs_env, moments, norder, rcc)
1270
1271 CALL cp_fm_get_info(mo_localized, ncol_global=ncol_global, nrow_global=nrow_global)
1272 CALL cp_fm_struct_create(fm_struct, nrow_global=nrow_global, ncol_global=1, &
1273 para_env=mo_localized%matrix_struct%para_env, &
1274 context=mo_localized%matrix_struct%context)
1275 CALL cp_fm_create(mvector, fm_struct, name="mvector")
1276 CALL cp_fm_create(omvector, fm_struct, name="omvector")
1277 CALL cp_fm_create(momv, fm_struct, name="omvector")
1278 CALL cp_fm_struct_release(fm_struct)
1279
1280 ! cp_fm_to_fm_columns(msource, mtarget, ncol, source_start,target_start)
1281 CALL cp_fm_to_fm(mo_localized, mvector, 1, istate, 1)
1282
1283 DO imoment = 1, nm
1284 CALL cp_dbcsr_sm_fm_multiply(moments(imoment)%matrix, mvector, omvector, 1)
1285 CALL cp_fm_schur_product(mvector, omvector, momv)
1286 moment_set(imoment, istate) = sum(momv%local_data)
1287 END DO
1288 !
1289 CALL cp_fm_release(mvector)
1290 CALL cp_fm_release(omvector)
1291 CALL cp_fm_release(momv)
1292
1293 DO imoment = 1, nm
1294 CALL dbcsr_deallocate_matrix(moments(imoment)%matrix)
1295 END DO
1296 DEALLOCATE (moments)
1297 END DO
1298
1299 CALL para_env%sum(moment_set)
1300
1301 IF (output_unit_sm > 0) THEN
1302 WRITE (unit=output_unit_sm, fmt='(A,T13,A,I1)') "#", &
1303 "SECOND MOMENTS OF WANNIER CENTERS FOR SPIN ", ispin
1304 WRITE (unit=output_unit_sm, fmt='(A,T29,A2,5(14x,A2))') "#", "XX", "XY", "XZ", "YY", "YZ", "ZZ"
1305 DO istate = 1, nmoloc
1306 cov = 0.0_dp
1307 DO icov = 1, 6
1308 realpart = 0.0_dp
1309 imagpart = 0.0_dp
1310 z = cmplx(realpart, imagpart, dp)
1311 SELECT CASE (icov)
1312
1313 !! XX
1314 CASE (1)
1315 realpart = 1.0 - 0.5*twopi*twopi/lx/lx/lx/lx &
1316 *moment_set(20, istate)
1317 imagpart = twopi/lx/lx*moment_set(4, istate) &
1318 - twopi*twopi*twopi/lx/lx/lx/lx/lx/lx/6.0*moment_set(56, istate)
1319
1320 ! third order
1321 !realpart = realpart + twopi*twopi*twopi*twopi/Lx/Lx/Lx/Lx/Lx/Lx/Lx/Lx/24.0 * moment_set(120, istate)
1322 !imagpart = imagpart + twopi*twopi*twopi*twopi*twopi/Lx/Lx/Lx/Lx/Lx/Lx/Lx/Lx/Lx/Lx/120 &
1323 ! * moment_set(220, istate)
1324
1325 z = cmplx(realpart, imagpart, dp)
1326 cov(1) = lx*lx/twopi*aimag(log(z)) - lx*lx/twopi/twopi*moment_set(1, istate)*moment_set(1, istate)
1327
1328 !! XY
1329 CASE (2)
1330 realpart = 1.0 - 0.5*twopi*twopi/lx/ly/lx/ly &
1331 *moment_set(23, istate)
1332 imagpart = twopi/lx/ly*moment_set(5, istate) &
1333 - twopi*twopi*twopi/lx/lx/lx/ly/ly/ly/6.0*moment_set(62, istate)
1334
1335 ! third order
1336 !realpart = realpart + twopi*twopi*twopi*twopi/Lx/Lx/Lx/Lx/Ly/Ly/Ly/Ly/24.0 * moment_set(130, istate)
1337 !imagpart = imagpart + twopi*twopi*twopi*twopi*twopi/Lx/Lx/Lx/Lx/Lx/Ly/Ly/Ly/Ly/Ly/120 &
1338 ! * moment_set(235, istate)
1339
1340 z = cmplx(realpart, imagpart, dp)
1341 cov(2) = lx*ly/twopi*aimag(log(z)) - lx*ly/twopi/twopi*moment_set(1, istate)*moment_set(2, istate)
1342
1343 !! XZ
1344 CASE (3)
1345 realpart = 1.0 - 0.5*twopi*twopi/lx/lz/lx/lz &
1346 *moment_set(25, istate)
1347 imagpart = twopi/lx/lz*moment_set(6, istate) &
1348 - twopi*twopi*twopi/lx/lx/lx/lz/lz/lz/6.0*moment_set(65, istate)
1349
1350 ! third order
1351 !realpart = realpart + twopi*twopi*twopi*twopi/Lx/Lx/Lx/Lx/Lz/Lz/Lz/Lz/24.0 * moment_set(134, istate)
1352 !imagpart = imagpart + twopi*twopi*twopi*twopi*twopi/Lx/Lx/Lx/Lx/Lx/Ly/Ly/Ly/Ly/Ly/120 &
1353 ! * moment_set(240, istate)
1354
1355 z = cmplx(realpart, imagpart, dp)
1356 cov(3) = lx*lz/twopi*aimag(log(z)) - lx*lz/twopi/twopi*moment_set(1, istate)*moment_set(3, istate)
1357
1358 !! YY
1359 CASE (4)
1360 realpart = 1.0 - 0.5*twopi*twopi/ly/ly/ly/ly &
1361 *moment_set(30, istate)
1362 imagpart = twopi/ly/ly*moment_set(7, istate) &
1363 - twopi*twopi*twopi/ly/ly/ly/ly/ly/ly/6.0*moment_set(77, istate)
1364
1365 ! third order
1366 !realpart = realpart + twopi*twopi*twopi*twopi/Ly/Ly/Ly/Ly/Ly/Ly/Ly/Ly/24.0 * moment_set(156, istate)
1367 !imagpart = imagpart + twopi*twopi*twopi*twopi*twopi/Ly/Ly/Ly/Ly/Ly/Ly/Ly/Ly/Ly/Ly/120 &
1368 ! * moment_set(275, istate)
1369
1370 z = cmplx(realpart, imagpart, dp)
1371 cov(4) = ly*ly/twopi*aimag(log(z)) - ly*ly/twopi/twopi*moment_set(2, istate)*moment_set(2, istate)
1372
1373 !! YZ
1374 CASE (5)
1375 realpart = 1.0 - 0.5*twopi*twopi/ly/lz/ly/lz &
1376 *moment_set(32, istate)
1377 imagpart = twopi/ly/lz*moment_set(8, istate) &
1378 - twopi*twopi*twopi/ly/ly/ly/lz/lz/lz/6.0*moment_set(80, istate)
1379
1380 ! third order
1381 !realpart = realpart + twopi*twopi*twopi*twopi/Lz/Lz/Lz/Lz/Ly/Ly/Ly/Ly/24.0 * moment_set(160, istate)
1382 !imagpart = imagpart + twopi*twopi*twopi*twopi*twopi/Lz/Lz/Lz/Lz/Lz/Ly/Ly/Ly/Ly/Ly/120 &
1383 ! * moment_set(280, istate)
1384
1385 z = cmplx(realpart, imagpart, dp)
1386 cov(5) = ly*lz/twopi*aimag(log(z)) - ly*lz/twopi/twopi*moment_set(2, istate)*moment_set(3, istate)
1387
1388 !! ZZ
1389 CASE (6)
1390 realpart = 1.0 - 0.5*twopi*twopi/lz/lz/lz/lz &
1391 *moment_set(34, istate)
1392 imagpart = twopi/lz/lz*moment_set(9, istate) &
1393 - twopi*twopi*twopi/lz/lz/lz/lz/lz/lz/6.0*moment_set(83, istate)
1394
1395 ! third order
1396 !realpart = realpart + twopi*twopi*twopi*twopi/Lz/Lz/Lz/Lz/Lz/Lz/Lz/Lz/24.0 * moment_set(164, istate)
1397 !imagpart = imagpart + twopi*twopi*twopi*twopi*twopi/Lz/Lz/Lz/Lz/Lz/Lz/Lz/Lz/Lz/Lz/120 &
1398 ! * moment_set(285, istate)
1399
1400 z = cmplx(realpart, imagpart, dp)
1401 cov(6) = lz*lz/twopi*aimag(log(z)) - lz*lz/twopi/twopi*moment_set(3, istate)*moment_set(3, istate)
1402
1403 END SELECT
1404 END DO
1405 WRITE (unit=output_unit_sm, fmt='(T4,A,I6,6(T20,6F16.8))') "Center:", istate, cov(1:6)
1406 IF (debug_this_subroutine) THEN
1407 WRITE (unit=output_unit_sm, fmt='(T4,A,I5,9(T20,9F12.6))') "Center:", istate, moment_set(1:, istate)
1408 END IF
1409 END DO
1410 END IF
1411 CALL cp_print_key_finished_output(output_unit_sm, logger, print_loc_section, "WANNIER_SPREADS")
1412 CALL cp_print_key_finished_output(output_unit, logger, print_loc_section, "PROGRAM_RUN_INFO")
1413
1414 DEALLOCATE (moment_set)
1415
1416 END SUBROUTINE centers_second_moments_berry
1417
1418END MODULE qs_loc_methods
cell_types::pbc
Definition cell_types.F:92
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::set_atomic_kind
subroutine, public set_atomic_kind(atomic_kind, element_symbol, name, mass, kind_number, natom, atom_list, fist_potential, shell, shell_active, damping)
Set the components of an atomic kind data set.
Definition atomic_kind_types.F:327
atomic_kind_types::deallocate_atomic_kind_set
subroutine, public deallocate_atomic_kind_set(atomic_kind_set)
Destructor routine for a set of atomic kinds.
Definition atomic_kind_types.F:86
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_deallocate_matrix
subroutine, public dbcsr_deallocate_matrix(matrix)
...
Definition cp_dbcsr_api.F:233
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_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:552
cp_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:214
cp_fm_basic_linalg
basic linear algebra operations for full matrices
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_rot_rows
subroutine, public cp_fm_rot_rows(matrix, irow, jrow, cs, sn)
Applies a planar rotation defined by cs and sn to the i'th and j'th rows.
Definition cp_fm_basic_linalg.F:2879
cp_fm_basic_linalg::cp_fm_rot_cols
subroutine, public cp_fm_rot_cols(matrix, icol, jcol, cs, sn)
Applies a planar rotation defined by cs and sn to the i'th and j'th columnns.
Definition cp_fm_basic_linalg.F:2921
cp_fm_basic_linalg::cp_fm_schur_product
subroutine, public cp_fm_schur_product(matrix_a, matrix_b, matrix_c)
computes the schur product of two matrices c_ij = a_ij * b_ij
Definition cp_fm_basic_linalg.F:713
cp_fm_pool_types
pool for for elements that are retained and released
Definition cp_fm_pool_types.F:14
cp_fm_pool_types::fm_pool_create_fm
subroutine, public fm_pool_create_fm(pool, element, name)
returns an element, allocating it if none is in the pool
Definition cp_fm_pool_types.F:185
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_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:1009
cp_fm_types::cp_fm_get_element
subroutine, public cp_fm_get_element(matrix, irow_global, icol_global, alpha, local)
returns an element of a fm this value is valid on every cpu using this call is expensive
Definition cp_fm_types.F:636
cp_fm_types::cp_fm_maxabsval
subroutine, public cp_fm_maxabsval(matrix, a_max, ir_max, ic_max)
find the maximum absolute value of the matrix element maxval(abs(matrix))
Definition cp_fm_types.F:1057
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:528
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:164
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_iter_string
character(len=default_string_length) function, public cp_iter_string(iter_info, print_key, for_file)
returns the iteration string, a string that is useful to create unique filenames (once you trim it)
Definition cp_output_handling.F:517
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
cp_realspace_grid_cube
A wrapper around pw_to_cube() which accepts particle_list_type.
Definition cp_realspace_grid_cube.F:12
cp_realspace_grid_cube::cp_pw_to_cube
subroutine, public cp_pw_to_cube(pw, unit_nr, title, particles, stride, zero_tails, silent, mpi_io)
...
Definition cp_realspace_grid_cube.F:45
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_from_cp2k
real(kind=dp) function, public cp_unit_from_cp2k(value, unit_str, defaults, power)
converts from the internal cp2k units to the given unit
Definition cp_units.F:1179
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_loc_jacobi
integer, parameter, public do_loc_jacobi
Definition input_constants.F:453
input_constants::do_loc_l1_norm_sd
integer, parameter, public do_loc_l1_norm_sd
Definition input_constants.F:453
input_constants::do_loc_none
integer, parameter, public do_loc_none
Definition input_constants.F:453
input_constants::dump_xmol
integer, parameter, public dump_xmol
Definition input_constants.F:376
input_constants::do_loc_scdm
integer, parameter, public do_loc_scdm
Definition input_constants.F:453
input_constants::do_loc_crazy
integer, parameter, public do_loc_crazy
Definition input_constants.F:453
input_constants::do_loc_gapo
integer, parameter, public do_loc_gapo
Definition input_constants.F:453
input_constants::dump_dcd_aligned_cell
integer, parameter, public dump_dcd_aligned_cell
Definition input_constants.F:376
input_constants::dump_dcd
integer, parameter, public dump_dcd
Definition input_constants.F:376
input_constants::do_loc_direct
integer, parameter, public do_loc_direct
Definition input_constants.F:453
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_ivals
integer function, dimension(:), pointer, public section_get_ivals(section_vals, keyword_name)
...
Definition input_section_types.F:996
input_section_types::section_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:980
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_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
kinds::sp
integer, parameter, public sp
Definition kinds.F:33
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:130
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition mathconstants.F:112
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
motion_utils
Output Utilities for MOTION_SECTION.
Definition motion_utils.F:13
motion_utils::get_output_format
subroutine, public get_output_format(section, path, my_form, my_ext)
Info on the unit to be opened to dump MD informations.
Definition motion_utils.F:485
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::ncoset
integer, dimension(:), allocatable, public ncoset
Definition orbital_pointers.F:42
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
particle_list_types
represent a simple array based list of the given type
Definition particle_list_types.F:15
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::get_particle_set
subroutine, public get_particle_set(particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, nmao, basis)
Get the components of a particle set.
Definition particle_methods.F:98
particle_methods::write_particle_coordinates
subroutine, public write_particle_coordinates(particle_set, iunit, output_format, content, title, cell, array, unit_conv, charge_occup, charge_beta, charge_extended, print_kind)
Should be able to write a few formats e.g. xmol, and some binary format (dcd) some format can be used...
Definition particle_methods.F:183
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
particle_types::deallocate_particle_set
subroutine, public deallocate_particle_set(particle_set)
Deallocate a particle set.
Definition particle_types.F:87
particle_types::allocate_particle_set
subroutine, public allocate_particle_set(particle_set, nparticle)
Allocate a particle set.
Definition particle_types.F:69
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::angstrom
real(kind=dp), parameter, public angstrom
Definition physcon.F:144
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_collocate_density
Calculate the plane wave density by collocating the primitive Gaussian functions (pgf).
Definition qs_collocate_density.F:38
qs_collocate_density::calculate_wavefunction
subroutine, public calculate_wavefunction(mo_vectors, ivector, rho, rho_gspace, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, pw_env, basis_type)
maps a given wavefunction on the grid
Definition qs_collocate_density.F:2854
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_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_loc_methods
Driver for the localization that should be general for all the methods available and all the definiti...
Definition qs_loc_methods.F:21
qs_loc_methods::optimize_loc_pipek
subroutine, public optimize_loc_pipek(qs_env, method, qs_loc_env, vectors, zij_fm_set, ispin, print_loc_section)
...
Definition qs_loc_methods.F:322
qs_loc_methods::centers_second_moments_berry
subroutine, public centers_second_moments_berry(qs_env, qs_loc_env, print_loc_section, ispin)
Compute the second moments of the centers using a periodic quadrupole operator.
Definition qs_loc_methods.F:1188
qs_loc_methods::centers_second_moments_loc
subroutine, public centers_second_moments_loc(qs_env, qs_loc_env, print_loc_section, ispin)
Compute the second moments of the centers using the local (non-periodic) pos operators.
Definition qs_loc_methods.F:1044
qs_loc_methods::optimize_loc_berry
subroutine, public optimize_loc_berry(method, qs_loc_env, vectors, op_sm_set, zij_fm_set, para_env, cell, weights, ispin, print_loc_section, restricted, nextra, nmo, vectors_2, guess_mos)
Calculate and optimize the spread functional as calculated from the selected mos and by the definitio...
Definition qs_loc_methods.F:161
qs_loc_methods::centers_spreads_berry
subroutine, public centers_spreads_berry(qs_loc_env, zij, nmoloc, cell, weights, ispin, print_loc_section, only_initial_out)
...
Definition qs_loc_methods.F:578
qs_loc_methods::qs_print_cubes
subroutine, public qs_print_cubes(qs_env, mo_coeff, nstates, state_list, centers, print_key, root, ispin, idir, state0, file_position)
write the cube files for a set of selected states
Definition qs_loc_methods.F:786
qs_loc_methods::jacobi_rotation_pipek
subroutine, public jacobi_rotation_pipek(zij_fm_set, vectors, sweeps)
2by2 rotation for the pipek operator in this case the z_ij numbers are reals
Definition qs_loc_methods.F:442
qs_loc_types
New version of the module for the localization of the molecular orbitals This should be able to use d...
Definition qs_loc_types.F:25
qs_loc_types::get_qs_loc_env
subroutine, public get_qs_loc_env(qs_loc_env, cell, local_molecules, localized_wfn_control, moloc_coeff, op_sm_set, op_fm_set, para_env, particle_set, weights, dim_op)
...
Definition qs_loc_types.F:317
qs_localization_methods
Localization methods such as 2x2 Jacobi rotations Steepest Decents Conjugate Gradient.
Definition qs_localization_methods.F:18
qs_localization_methods::approx_l1_norm_sd
subroutine, public approx_l1_norm_sd(c, iterations, eps, converged, sweeps)
...
Definition qs_localization_methods.F:95
qs_localization_methods::rotate_orbitals
subroutine, public rotate_orbitals(rmat, vectors)
...
Definition qs_localization_methods.F:1398
qs_localization_methods::jacobi_rotations
subroutine, public jacobi_rotations(weights, zij, vectors, para_env, max_iter, eps_localization, sweeps, out_each, target_time, start_time, restricted)
wrapper for the jacobi routines, should be removed if jacobi_rot_para can deal with serial para_envs.
Definition qs_localization_methods.F:300
qs_localization_methods::zij_matrix
subroutine, public zij_matrix(vectors, op_sm_set, zij_fm_set)
...
Definition qs_localization_methods.F:2993
qs_localization_methods::direct_mini
subroutine, public direct_mini(weights, zij, vectors, max_iter, eps_localization, iterations)
use the exponential parametrization as described in to perform a direct mini Gerd Berghold et al....
Definition qs_localization_methods.F:1784
qs_localization_methods::crazy_rotations
subroutine, public crazy_rotations(weights, zij, vectors, max_iter, max_crazy_angle, crazy_scale, crazy_use_diag, eps_localization, iterations, converged)
yet another crazy try, computes the angles needed to rotate the orbitals first and rotates them all a...
Definition qs_localization_methods.F:1586
qs_localization_methods::scdm_qrfact
subroutine, public scdm_qrfact(vectors)
...
Definition qs_localization_methods.F:3030
qs_localization_methods::jacobi_cg_edf_ls
subroutine, public jacobi_cg_edf_ls(para_env, weights, zij, vectors, max_iter, eps_localization, iter, out_each, nextra, do_cg, nmo, vectors_2, mos_guess)
combine jacobi rotations (serial) and conjugate gradient with golden section line search for partiall...
Definition qs_localization_methods.F:595
qs_matrix_pools
wrapper for the pools of matrixes
Definition qs_matrix_pools.F:14
qs_matrix_pools::mpools_get
subroutine, public mpools_get(mpools, ao_mo_fm_pools, ao_ao_fm_pools, mo_mo_fm_pools, ao_mosub_fm_pools, mosub_mosub_fm_pools, maxao_maxmo_fm_pool, maxao_maxao_fm_pool, maxmo_maxmo_fm_pool)
returns various attributes of the mpools (notably the pools contained in it)
Definition qs_matrix_pools.F:139
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_moment_matrix
subroutine, public build_local_moment_matrix(qs_env, moments, nmoments, ref_point, ref_points, basis_type)
...
Definition qs_moments.F:560
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:134
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::xstring
elemental subroutine, public xstring(string, ia, ib)
...
Definition string_utilities.F:3382
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_control_types::dft_control_type
Definition cp_control_types.F:570
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_fm_pool_types::cp_fm_pool_p_type
to create arrays of pools
Definition cp_fm_pool_types.F:70
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:113
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_list_types::particle_list_type
represent a list of objects
Definition particle_list_types.F:46
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_loc_types::qs_loc_env_type
contains all the info needed by quickstep to calculate the spread of a selected set of orbitals and i...
Definition qs_loc_types.F:80
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56