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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 2000-2026 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_cfm_types, ONLY: cp_cfm_create,&
28 cp_cfm_get_element,&
29 cp_cfm_get_info,&
30 cp_cfm_p_type,&
31 cp_cfm_release,&
32 cp_cfm_to_fm,&
33 cp_cfm_type,&
34 cp_fm_to_cfm
35 USE cp_control_types, ONLY: dft_control_type
36 USE cp_dbcsr_api, ONLY: dbcsr_copy,&
37 dbcsr_deallocate_matrix,&
38 dbcsr_p_type,&
39 dbcsr_set
40 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
41 cp_dbcsr_sm_fm_multiply
42 USE cp_fm_basic_linalg, ONLY: cp_fm_rot_cols,&
43 cp_fm_rot_rows,&
44 cp_fm_schur_product
45 USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
46 fm_pool_create_fm
47 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
48 cp_fm_struct_release,&
49 cp_fm_struct_type
50 USE cp_fm_types, ONLY: cp_fm_create,&
51 cp_fm_get_element,&
52 cp_fm_get_info,&
53 cp_fm_maxabsval,&
54 cp_fm_release,&
55 cp_fm_set_all,&
56 cp_fm_to_fm,&
57 cp_fm_type
58 USE cp_log_handling, ONLY: cp_get_default_logger,&
59 cp_logger_type,&
60 cp_to_string
61 USE cp_output_handling, ONLY: cp_iter_string,&
62 cp_p_file,&
63 cp_print_key_finished_output,&
64 cp_print_key_should_output,&
65 cp_print_key_unit_nr
66 USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
67 USE cp_units, ONLY: cp_unit_from_cp2k
68 USE input_constants, ONLY: &
69 do_loc_crazy, do_loc_cs, do_loc_direct, do_loc_gapo, do_loc_jacobi, do_loc_l1_norm_sd, &
70 do_loc_none, do_loc_scdm, dump_dcd, dump_dcd_aligned_cell, dump_xmol
71 USE input_section_types, ONLY: section_get_ival,&
72 section_get_ivals,&
73 section_vals_get_subs_vals,&
74 section_vals_type,&
75 section_vals_val_get
76 USE kinds, ONLY: default_path_length,&
77 default_string_length,&
78 dp,&
79 sp
80 USE machine, ONLY: m_flush
81 USE mathconstants, ONLY: pi,&
82 twopi
83 USE message_passing, ONLY: mp_para_env_type
84 USE molecule_types, ONLY: molecule_type
85 USE motion_utils, ONLY: get_output_format
86 USE orbital_pointers, ONLY: ncoset
87 USE parallel_gemm_api, ONLY: parallel_gemm
88 USE particle_list_types, ONLY: particle_list_type
89 USE particle_methods, ONLY: get_particle_set,&
90 write_particle_coordinates
91 USE particle_types, ONLY: allocate_particle_set,&
92 deallocate_particle_set,&
93 particle_type
94 USE physcon, ONLY: angstrom
95 USE pw_env_types, ONLY: pw_env_get,&
96 pw_env_type
97 USE pw_pool_types, ONLY: pw_pool_type
98 USE pw_types, ONLY: pw_c1d_gs_type,&
99 pw_r3d_rs_type
100 USE qs_collocate_density, ONLY: calculate_wavefunction
101 USE qs_environment_types, ONLY: get_qs_env,&
102 qs_environment_type
103 USE qs_kind_types, ONLY: qs_kind_type
104 USE qs_loc_types, ONLY: get_qs_loc_env,&
105 qs_loc_env_type
106 USE qs_localization_methods, ONLY: &
107 approx_l1_norm_sd, cardoso_souloumiac, cardoso_souloumiac_pipek, crazy_rotations, &
108 direct_mini, jacobi_cg_edf_ls, jacobi_rotations, rotate_orbitals, scdm_qrfact, zij_matrix
109 USE qs_matrix_pools, ONLY: mpools_get
110 USE qs_moments, ONLY: build_local_moment_matrix
111 USE qs_subsys_types, ONLY: qs_subsys_get,&
112 qs_subsys_type
113 USE string_utilities, ONLY: xstring
114#include "./base/base_uses.f90"
115
116 IMPLICIT NONE
117
118 PRIVATE
119
120! *** Global parameters ***
121
122 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_loc_methods'
123
124! *** Public ***
125 PUBLIC :: qs_print_cubes, centers_spreads_berry, centers_second_moments_loc, &
126 centers_second_moments_berry, jacobi_rotation_pipek, optimize_loc_berry, &
127 optimize_loc_pipek
128
129CONTAINS
130
131! **************************************************************************************************
132!> \brief Calculate and optimize the spread functional as calculated from
133!> the selected mos and by the definition using the berry phase
134!> as given by silvestrelli et al
135!> If required the centers and the spreads for each mos selected
136!> are calculated from z_ij and printed to file.
137!> The centers files is appended if already exists
138!> \param method indicates localization algorithm
139!> \param qs_loc_env new environment for the localization calculations
140!> \param vectors selected mos to be localized
141!> \param op_sm_set sparse matrices containing the integrals of the kind <mi e{iGr} nu>
142!> \param zij_fm_set set of full matrix of size nmoloc x nmoloc, will contain the z_ij numbers
143!> as defined by Silvestrelli et al
144!> \param para_env ...
145!> \param cell ...
146!> \param weights ...
147!> \param ispin ...
148!> \param print_loc_section ...
149!> \param restricted ...
150!> \param nextra ...
151!> \param nmo ...
152!> \param vectors_2 ...
153!> \param guess_mos ...
154!> \par History
155!> 04.2005 created [MI]
156!> \author MI
157!> \note
158!> This definition need the use of complex numbers, therefore the
159!> optimization routines are specific for this case
160!> The file for the centers and the spreads have a xyz format
161! **************************************************************************************************
162 SUBROUTINE optimize_loc_berry(method, qs_loc_env, vectors, op_sm_set, &
163 zij_fm_set, para_env, cell, weights, ispin, print_loc_section, &
164 restricted, nextra, nmo, vectors_2, guess_mos)
165
166 INTEGER, INTENT(IN) :: method
167 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
168 TYPE(cp_fm_type), INTENT(IN) :: vectors
169 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set
170 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: zij_fm_set
171 TYPE(mp_para_env_type), POINTER :: para_env
172 TYPE(cell_type), POINTER :: cell
173 REAL(dp), DIMENSION(:) :: weights
174 INTEGER, INTENT(IN) :: ispin
175 TYPE(section_vals_type), POINTER :: print_loc_section
176 INTEGER :: restricted
177 INTEGER, INTENT(IN), OPTIONAL :: nextra, nmo
178 TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: vectors_2, guess_mos
179
180 CHARACTER(len=*), PARAMETER :: routinen = 'optimize_loc_berry'
181
182 INTEGER :: handle, idim1, idim2, max_iter, nao, &
183 nmoloc, out_each, output_unit, sweeps
184 LOGICAL :: converged, crazy_use_diag, &
185 do_jacobi_refinement, my_do_mixed
186 REAL(dp) :: crazy_scale, eps_localization, &
187 max_crazy_angle, start_time, &
188 target_time
189 TYPE(cp_cfm_type), ALLOCATABLE, DIMENSION(:, :) :: my_zij_cfm_set
190 TYPE(cp_cfm_type), POINTER :: complex_vectors
191 TYPE(cp_logger_type), POINTER :: logger
192
193 NULLIFY (complex_vectors)
194
195 CALL timeset(routinen, handle)
196 logger => cp_get_default_logger()
197 output_unit = cp_print_key_unit_nr(logger, print_loc_section, "PROGRAM_RUN_INFO", &
198 extension=".locInfo")
199
200 ! get rows and cols of the input
201 CALL cp_fm_get_info(vectors, nrow_global=nao, ncol_global=nmoloc)
202
203 CALL zij_matrix(vectors, op_sm_set, zij_fm_set)
204
205 max_iter = qs_loc_env%localized_wfn_control%max_iter
206 max_crazy_angle = qs_loc_env%localized_wfn_control%max_crazy_angle
207 crazy_use_diag = qs_loc_env%localized_wfn_control%crazy_use_diag
208 crazy_scale = qs_loc_env%localized_wfn_control%crazy_scale
209 eps_localization = qs_loc_env%localized_wfn_control%eps_localization
210 out_each = qs_loc_env%localized_wfn_control%out_each
211 target_time = qs_loc_env%target_time
212 start_time = qs_loc_env%start_time
213 do_jacobi_refinement = qs_loc_env%localized_wfn_control%jacobi_refinement
214 my_do_mixed = qs_loc_env%localized_wfn_control%do_mixed
215
216 CALL centers_spreads_berry(qs_loc_env, nmoloc, cell, weights, &
217 ispin, print_loc_section, zij=zij_fm_set, only_initial_out=.true.)
218
219 sweeps = 0
220
221 SELECT CASE (method)
222 CASE (do_loc_jacobi)
223 CALL jacobi_rotations(weights, zij_fm_set, vectors, para_env, max_iter=max_iter, &
224 eps_localization=eps_localization, sweeps=sweeps, &
225 out_each=out_each, target_time=target_time, start_time=start_time, &
226 restricted=restricted)
227 CASE (do_loc_gapo)
228 IF (my_do_mixed) THEN
229 IF (nextra > 0) THEN
230 IF (PRESENT(guess_mos)) THEN
231 CALL jacobi_cg_edf_ls(para_env, weights, zij_fm_set, vectors, max_iter, &
232 eps_localization, sweeps, out_each, nextra, &
233 qs_loc_env%localized_wfn_control%do_cg_po, &
234 nmo=nmo, vectors_2=vectors_2, mos_guess=guess_mos)
235 ELSE
236 CALL jacobi_cg_edf_ls(para_env, weights, zij_fm_set, vectors, max_iter, &
237 eps_localization, sweeps, out_each, nextra, &
238 qs_loc_env%localized_wfn_control%do_cg_po, &
239 nmo=nmo, vectors_2=vectors_2)
240 END IF
241 ELSE
242 CALL jacobi_cg_edf_ls(para_env, weights, zij_fm_set, vectors, max_iter, &
243 eps_localization, sweeps, out_each, 0, &
244 qs_loc_env%localized_wfn_control%do_cg_po)
245 END IF
246 ELSE
247 cpabort("GAPO works only with STATES MIXED")
248 END IF
249 CASE (do_loc_scdm)
250 ! Decomposition
251 CALL scdm_qrfact(vectors)
252 ! Calculation of Zij
253 CALL zij_matrix(vectors, op_sm_set, zij_fm_set)
254 IF (do_jacobi_refinement) THEN
255 ! Intermediate spread and centers
256 CALL centers_spreads_berry(qs_loc_env, nmoloc, cell, weights, &
257 ispin, print_loc_section, zij=zij_fm_set, only_initial_out=.true.)
258 CALL jacobi_rotations(weights, zij_fm_set, vectors, para_env, max_iter=max_iter, &
259 eps_localization=eps_localization, sweeps=sweeps, &
260 out_each=out_each, target_time=target_time, start_time=start_time, &
261 restricted=restricted)
262 END IF
263 CASE (do_loc_crazy)
264 CALL crazy_rotations(weights, zij_fm_set, vectors, max_iter=max_iter, max_crazy_angle=max_crazy_angle, &
265 crazy_scale=crazy_scale, crazy_use_diag=crazy_use_diag, &
266 eps_localization=eps_localization, iterations=sweeps, converged=converged)
267 ! Possibly fallback to jacobi if the crazy rotation fails
268 IF (.NOT. converged) THEN
269 IF (qs_loc_env%localized_wfn_control%jacobi_fallback) THEN
270 IF (output_unit > 0) WRITE (output_unit, "(T4,A,I6,/,T4,A)") &
271 " Crazy Wannier localization not converged after ", sweeps, &
272 " iterations, switching to jacobi rotations"
273 CALL jacobi_rotations(weights, zij_fm_set, vectors, para_env, max_iter=max_iter, &
274 eps_localization=eps_localization, sweeps=sweeps, &
275 out_each=out_each, target_time=target_time, start_time=start_time, &
276 restricted=restricted)
277 ELSE
278 IF (output_unit > 0) WRITE (output_unit, "(T4,A,I6,/,T4,A)") &
279 " Crazy Wannier localization not converged after ", sweeps, &
280 " iterations, and jacobi_fallback switched off "
281 END IF
282 END IF
283 CASE (do_loc_direct)
284 CALL direct_mini(weights, zij_fm_set, vectors, max_iter=max_iter, &
285 eps_localization=eps_localization, iterations=sweeps)
286 CASE (do_loc_l1_norm_sd)
287 IF (.NOT. cell%orthorhombic) THEN
288 cpabort("Non-orthorhombic cell with the selected method NYI")
289 ELSE
290 CALL approx_l1_norm_sd(vectors, max_iter, eps_localization, converged, sweeps)
291 ! here we need to set zij for the computation of the centers and spreads
292 CALL zij_matrix(vectors, op_sm_set, zij_fm_set)
293 END IF
294 CASE (do_loc_cs)
295 ALLOCATE (my_zij_cfm_set(SIZE(zij_fm_set, 1), SIZE(zij_fm_set, 2)))
296 DO idim1 = 1, SIZE(zij_fm_set, 1)
297 DO idim2 = 1, SIZE(zij_fm_set, 2)
298 CALL cp_cfm_create(my_zij_cfm_set(idim1, idim2), zij_fm_set(idim1, idim2)%matrix_struct)
299 CALL cp_fm_to_cfm(msourcer=zij_fm_set(idim1, idim2), mtarget=my_zij_cfm_set(idim1, idim2))
300 END DO
301 END DO
302 ALLOCATE (complex_vectors)
303 CALL cp_cfm_create(complex_vectors, vectors%matrix_struct)
304 CALL cp_fm_to_cfm(msourcer=vectors, mtarget=complex_vectors)
305
306 CALL cardoso_souloumiac(weights, my_zij_cfm_set, max_iter, eps_localization, sweeps, &
307 out_each, complex_vectors)
308
309 CALL cp_cfm_to_fm(complex_vectors, mtargetr=vectors)
310 CALL cp_cfm_release(complex_vectors)
311 DEALLOCATE (complex_vectors)
312 DO idim1 = 1, SIZE(my_zij_cfm_set, 1)
313 DO idim2 = 1, SIZE(my_zij_cfm_set, 2)
314 CALL cp_cfm_release(my_zij_cfm_set(idim1, idim2))
315 END DO
316 END DO
317 DEALLOCATE (my_zij_cfm_set)
318
319 CASE (do_loc_none)
320 IF (output_unit > 0) THEN
321 WRITE (output_unit, '(T4,A,I6,A)') " No MOS localization applied "
322 END IF
323 CASE DEFAULT
324 cpabort("Unknown localization method")
325 END SELECT
326 IF (output_unit > 0) THEN
327 IF (sweeps <= max_iter) WRITE (output_unit, '(T4,A,I3,A,I6,A)') " Localization for spin ", ispin, &
328 " converged in ", sweeps, " iterations"
329 END IF
330
331 CALL centers_spreads_berry(qs_loc_env, nmoloc, cell, weights, &
332 ispin, print_loc_section, zij=zij_fm_set)
333
334 CALL cp_print_key_finished_output(output_unit, logger, print_loc_section, "PROGRAM_RUN_INFO")
335
336 CALL timestop(handle)
337
338 END SUBROUTINE optimize_loc_berry
339
340! **************************************************************************************************
341!> \brief ...
342!> \param qs_env ...
343!> \param method ...
344!> \param qs_loc_env ...
345!> \param vectors ...
346!> \param zij_fm_set ...
347!> \param ispin ...
348!> \param print_loc_section ...
349!> \par History
350!> 04.2005 created [MI]
351!> \author MI
352! **************************************************************************************************
353 SUBROUTINE optimize_loc_pipek(qs_env, method, qs_loc_env, vectors, zij_fm_set, &
354 ispin, print_loc_section)
355 TYPE(qs_environment_type), POINTER :: qs_env
356 INTEGER, INTENT(IN) :: method
357 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
358 TYPE(cp_fm_type), INTENT(IN) :: vectors
359 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: zij_fm_set
360 INTEGER, INTENT(IN) :: ispin
361 TYPE(section_vals_type), POINTER :: print_loc_section
362
363 CHARACTER(len=*), PARAMETER :: routinen = 'optimize_loc_pipek'
364
365 INTEGER :: handle, iatom, idim1, idim2, isgf, ldz, &
366 max_iter, nao, natom, ncol, nmoloc, &
367 out_each, output_unit, sweeps
368 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf, nsgf
369 REAL(dp) :: eps
370 TYPE(cp_cfm_type), POINTER :: complex_vectors, my_zij_cfm_set(:, :)
371 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_ao_fm_pools
372 TYPE(cp_fm_type) :: opvec
373 TYPE(cp_fm_type), POINTER :: ov_fm
374 TYPE(cp_logger_type), POINTER :: logger
375 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
376 TYPE(molecule_type), DIMENSION(:), POINTER :: mols
377 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
378 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
379
380 NULLIFY (mols, ov_fm)
381
382 CALL timeset(routinen, handle)
383 logger => cp_get_default_logger()
384 output_unit = cp_print_key_unit_nr(logger, print_loc_section, "PROGRAM_RUN_INFO", &
385 extension=".locInfo")
386
387 NULLIFY (particle_set)
388 ! get rows and cols of the input
389 CALL cp_fm_get_info(vectors, nrow_global=nao, ncol_global=nmoloc)
390
391 ! replicate the input kind of matrix
392 CALL cp_fm_create(opvec, vectors%matrix_struct)
393 CALL cp_fm_set_all(opvec, 0.0_dp)
394
395 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, &
396 particle_set=particle_set, qs_kind_set=qs_kind_set, molecule_set=mols)
397
398 ! localization options
399 max_iter = qs_loc_env%localized_wfn_control%max_iter
400 eps = qs_loc_env%localized_wfn_control%eps_localization
401 out_each = qs_loc_env%localized_wfn_control%out_each
402
403 natom = SIZE(particle_set, 1)
404 ALLOCATE (first_sgf(natom))
405 ALLOCATE (last_sgf(natom))
406 ALLOCATE (nsgf(natom))
407
408 ! construction of
409 CALL get_particle_set(particle_set, qs_kind_set, &
410 first_sgf=first_sgf, last_sgf=last_sgf, nsgf=nsgf)
411
412 ! Copy the overlap sparse matrix in a full matrix
413 CALL mpools_get(qs_env%mpools, ao_ao_fm_pools=ao_ao_fm_pools)
414 ALLOCATE (ov_fm)
415 CALL fm_pool_create_fm(ao_ao_fm_pools(1)%pool, ov_fm, name=" ")
416 CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, ov_fm)
417
418 ! Compute zij here
419 DO iatom = 1, natom
420 CALL cp_fm_set_all(zij_fm_set(iatom, 1), 0.0_dp)
421 CALL cp_fm_get_info(zij_fm_set(iatom, 1), ncol_global=ldz)
422 isgf = first_sgf(iatom)
423 ncol = nsgf(iatom)
424
425 ! multiply fmxfm, using only part of the ao : Ct x S
426 CALL parallel_gemm('N', 'N', nao, nmoloc, nao, 1.0_dp, ov_fm, vectors, 0.0_dp, opvec, &
427 a_first_col=1, a_first_row=1, b_first_col=1, b_first_row=1)
428
429 CALL parallel_gemm('T', 'N', nmoloc, nmoloc, ncol, 0.5_dp, vectors, opvec, &
430 0.0_dp, zij_fm_set(iatom, 1), &
431 a_first_col=1, a_first_row=isgf, b_first_col=1, b_first_row=isgf)
432
433 CALL parallel_gemm('N', 'N', nao, nmoloc, ncol, 1.0_dp, ov_fm, vectors, 0.0_dp, opvec, &
434 a_first_col=isgf, a_first_row=1, b_first_col=1, b_first_row=isgf)
435
436 CALL parallel_gemm('T', 'N', nmoloc, nmoloc, nao, 0.5_dp, vectors, opvec, &
437 1.0_dp, zij_fm_set(iatom, 1), &
438 a_first_col=1, a_first_row=1, b_first_col=1, b_first_row=1)
439
440 END DO ! iatom
441
442 ! And now perform the optimization and rotate the orbitals
443 SELECT CASE (method)
444 CASE (do_loc_jacobi)
445 CALL jacobi_rotation_pipek(zij_fm_set, vectors, sweeps)
446 CASE (do_loc_gapo)
447 cpabort("GAPO and Pipek not implemented.")
448 CASE (do_loc_crazy)
449 cpabort("Crazy and Pipek not implemented.")
450 CASE (do_loc_l1_norm_sd)
451 cpabort("L1 norm and Pipek not implemented.")
452 CASE (do_loc_direct)
453 cpabort("Direct and Pipek not implemented.")
454 CASE (do_loc_cs)
455 ALLOCATE (my_zij_cfm_set(SIZE(zij_fm_set, 1), SIZE(zij_fm_set, 2)))
456 DO idim1 = 1, SIZE(zij_fm_set, 1)
457 DO idim2 = 1, SIZE(zij_fm_set, 2)
458 CALL cp_cfm_create(my_zij_cfm_set(idim1, idim2), zij_fm_set(idim1, idim2)%matrix_struct)
459 CALL cp_fm_to_cfm(msourcer=zij_fm_set(idim1, idim2), mtarget=my_zij_cfm_set(idim1, idim2))
460 END DO
461 END DO
462 ALLOCATE (complex_vectors)
463 CALL cp_cfm_create(complex_vectors, vectors%matrix_struct)
464 CALL cp_fm_to_cfm(msourcer=vectors, mtarget=complex_vectors)
465
466 CALL cardoso_souloumiac_pipek(my_zij_cfm_set, complex_vectors, sweeps, max_iter, eps, out_each)
467
468 CALL cp_cfm_to_fm(complex_vectors, mtargetr=vectors)
469 CALL cp_cfm_release(complex_vectors)
470 DEALLOCATE (complex_vectors)
471 DO idim1 = 1, SIZE(my_zij_cfm_set, 1)
472 DO idim2 = 1, SIZE(my_zij_cfm_set, 2)
473 CALL cp_cfm_release(my_zij_cfm_set(idim1, idim2))
474 END DO
475 END DO
476 DEALLOCATE (my_zij_cfm_set)
477
478 CASE (do_loc_none)
479 IF (output_unit > 0) WRITE (output_unit, '(A,I6,A)') " No MOS localization applied "
480 CASE DEFAULT
481 cpabort("Unknown localization method")
482 END SELECT
483
484 IF (output_unit > 0) WRITE (output_unit, '(A,I3,A,I6,A)') " Localization for spin ", ispin, &
485 " converged in ", sweeps, " iterations"
486
487 CALL centers_spreads_pipek(qs_loc_env, zij_fm_set, particle_set, ispin, &
488 print_loc_section)
489
490 DEALLOCATE (first_sgf, last_sgf, nsgf)
491
492 CALL cp_fm_release(opvec)
493 CALL cp_fm_release(ov_fm)
494 DEALLOCATE (ov_fm)
495 CALL cp_print_key_finished_output(output_unit, logger, print_loc_section, "PROGRAM_RUN_INFO")
496
497 CALL timestop(handle)
498
499 END SUBROUTINE optimize_loc_pipek
500
501! **************************************************************************************************
502!> \brief 2by2 rotation for the pipek operator
503!> in this case the z_ij numbers are reals
504!> \param zij_fm_set ...
505!> \param vectors ...
506!> \param sweeps ...
507!> \par History
508!> 05-2005 created
509!> \author MI
510! **************************************************************************************************
511 SUBROUTINE jacobi_rotation_pipek(zij_fm_set, vectors, sweeps)
512
513 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: zij_fm_set
514 TYPE(cp_fm_type), INTENT(IN) :: vectors
515 INTEGER :: sweeps
516
517 INTEGER :: iatom, istate, jstate, natom, nstate
518 REAL(kind=dp) :: aij, bij, ct, mii, mij, mjj, ratio, st, &
519 theta, tolerance
520 TYPE(cp_fm_type) :: rmat
521
522 CALL cp_fm_create(rmat, zij_fm_set(1, 1)%matrix_struct)
523 CALL cp_fm_set_all(rmat, 0.0_dp, 1.0_dp)
524
525 CALL cp_fm_get_info(rmat, nrow_global=nstate)
526 tolerance = 1.0e10_dp
527 sweeps = 0
528 natom = SIZE(zij_fm_set, 1)
529 ! do jacobi sweeps until converged
530 DO WHILE (tolerance >= 1.0e-4_dp)
531 sweeps = sweeps + 1
532 DO istate = 1, nstate
533 DO jstate = istate + 1, nstate
534 aij = 0.0_dp
535 bij = 0.0_dp
536 DO iatom = 1, natom
537 CALL cp_fm_get_element(zij_fm_set(iatom, 1), istate, istate, mii)
538 CALL cp_fm_get_element(zij_fm_set(iatom, 1), istate, jstate, mij)
539 CALL cp_fm_get_element(zij_fm_set(iatom, 1), jstate, jstate, mjj)
540 aij = aij + mij*(mii - mjj)
541 bij = bij + mij*mij - 0.25_dp*(mii - mjj)*(mii - mjj)
542 END DO
543 IF (abs(bij) > 1.e-10_dp) THEN
544 ratio = -aij/bij
545 theta = 0.25_dp*atan(ratio)
546 ELSE
547 bij = 0.0_dp
548 theta = 0.0_dp
549 END IF
550 ! Check max or min
551 ! To minimize the spread
552 IF (theta > pi*0.5_dp) THEN
553 theta = theta - pi*0.25_dp
554 ELSE IF (theta < -pi*0.5_dp) THEN
555 theta = theta + pi*0.25_dp
556 END IF
557
558 ct = cos(theta)
559 st = sin(theta)
560
561 CALL cp_fm_rot_cols(rmat, istate, jstate, ct, st)
562
563 DO iatom = 1, natom
564 CALL cp_fm_rot_cols(zij_fm_set(iatom, 1), istate, jstate, ct, st)
565 CALL cp_fm_rot_rows(zij_fm_set(iatom, 1), istate, jstate, ct, st)
566 END DO
567 END DO
568 END DO
569 CALL check_tolerance_real(zij_fm_set, tolerance)
570 END DO
571
572 CALL rotate_orbitals(rmat, vectors)
573 CALL cp_fm_release(rmat)
574
575 END SUBROUTINE jacobi_rotation_pipek
576
577! **************************************************************************************************
578!> \brief ...
579!> \param zij_fm_set ...
580!> \param tolerance ...
581!> \par History
582!> 04.2005 created [MI]
583!> \author MI
584! **************************************************************************************************
585 SUBROUTINE check_tolerance_real(zij_fm_set, tolerance)
586
587 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: zij_fm_set
588 REAL(dp), INTENT(OUT) :: tolerance
589
590 INTEGER :: iatom, istate, jstate, natom, &
591 ncol_local, nrow_global, nrow_local
592 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
593 REAL(dp) :: grad_ij, zii, zij, zjj
594 REAL(dp), DIMENSION(:, :), POINTER :: diag
595 TYPE(cp_fm_type) :: force
596
597 CALL cp_fm_create(force, zij_fm_set(1, 1)%matrix_struct)
598 CALL cp_fm_set_all(force, 0._dp)
599
600 NULLIFY (diag, col_indices, row_indices)
601 natom = SIZE(zij_fm_set, 1)
602 CALL cp_fm_get_info(zij_fm_set(1, 1), nrow_local=nrow_local, &
603 ncol_local=ncol_local, nrow_global=nrow_global, &
604 row_indices=row_indices, col_indices=col_indices)
605 ALLOCATE (diag(nrow_global, natom))
606
607 DO iatom = 1, natom
608 DO istate = 1, nrow_global
609 CALL cp_fm_get_element(zij_fm_set(iatom, 1), istate, istate, diag(istate, iatom))
610 END DO
611 END DO
612
613 DO istate = 1, nrow_local
614 DO jstate = 1, ncol_local
615 grad_ij = 0.0_dp
616 DO iatom = 1, natom
617 zii = diag(row_indices(istate), iatom)
618 zjj = diag(col_indices(jstate), iatom)
619 zij = zij_fm_set(iatom, 1)%local_data(istate, jstate)
620 grad_ij = grad_ij + 4.0_dp*zij*(zjj - zii)
621 END DO
622 force%local_data(istate, jstate) = grad_ij
623 END DO
624 END DO
625
626 DEALLOCATE (diag)
627
628 CALL cp_fm_maxabsval(force, tolerance)
629 CALL cp_fm_release(force)
630
631 END SUBROUTINE check_tolerance_real
632! **************************************************************************************************
633!> \brief ...
634!> \param qs_loc_env ...
635!> \param nmoloc ...
636!> \param cell ...
637!> \param weights ...
638!> \param ispin ...
639!> \param print_loc_section ...
640!> \param zij ...
641!> \param c_zij ...
642!> \param only_initial_out ...
643!> \par History
644!> 04.2005 created [MI]
645!> \author MI
646! **************************************************************************************************
647 SUBROUTINE centers_spreads_berry(qs_loc_env, nmoloc, cell, weights, ispin, &
648 print_loc_section, zij, c_zij, only_initial_out)
649 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
650 INTEGER, INTENT(IN) :: nmoloc
651 TYPE(cell_type), POINTER :: cell
652 REAL(dp), DIMENSION(:) :: weights
653 INTEGER, INTENT(IN) :: ispin
654 TYPE(section_vals_type), POINTER :: print_loc_section
655 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN), &
656 OPTIONAL :: zij
657 TYPE(cp_cfm_p_type), INTENT(INOUT), OPTIONAL :: c_zij(:, :)
658 LOGICAL, INTENT(IN), OPTIONAL :: only_initial_out
659
660 CHARACTER(len=default_path_length) :: file_tmp, iter
661 COMPLEX(KIND=dp) :: z
662 INTEGER :: idir, istate, jdir, nstates, &
663 output_unit, unit_out_s
664 LOGICAL :: my_only_init, zij_is_complex
665 REAL(dp) :: avg_spread_ii, spread_i, spread_ii, &
666 sum_spread_i, sum_spread_ii
667 REAL(dp), DIMENSION(3) :: c, c2, cpbc
668 REAL(dp), DIMENSION(:, :), POINTER :: centers
669 REAL(kind=dp) :: imagpart, realpart
670 TYPE(cp_logger_type), POINTER :: logger
671 TYPE(section_vals_type), POINTER :: print_key
672
673 NULLIFY (centers, logger, print_key)
674 logger => cp_get_default_logger()
675 my_only_init = .false.
676 IF (PRESENT(only_initial_out)) my_only_init = only_initial_out
677 IF (PRESENT(zij)) THEN
678 zij_is_complex = .false.
679 cpassert(.NOT. PRESENT(c_zij))
680 CALL cp_fm_get_info(zij(1, 1), nrow_global=nstates)
681 ELSE
682 zij_is_complex = .true.
683 cpassert(PRESENT(c_zij))
684 CALL cp_cfm_get_info(c_zij(1, 1)%matrix, nrow_global=nstates)
685 END IF
686
687 file_tmp = trim(qs_loc_env%tag_mo)//"_spreads_s"//trim(adjustl(cp_to_string(ispin)))
688 output_unit = cp_print_key_unit_nr(logger, print_loc_section, "PROGRAM_RUN_INFO", &
689 extension=".locInfo")
690 unit_out_s = cp_print_key_unit_nr(logger, print_loc_section, "WANNIER_SPREADS", &
691 middle_name=file_tmp, extension=".data")
692 iter = cp_iter_string(logger%iter_info)
693 IF (unit_out_s > 0 .AND. .NOT. my_only_init) WRITE (unit_out_s, '(i6,/,A)') nmoloc, trim(iter)
694
695 cpassert(nstates >= nmoloc)
696
697 centers => qs_loc_env%localized_wfn_control%centers_set(ispin)%array
698 cpassert(ASSOCIATED(centers))
699 cpassert(SIZE(centers, 2) == nmoloc)
700 sum_spread_i = 0.0_dp
701 sum_spread_ii = 0.0_dp
702 avg_spread_ii = 0.0_dp
703 DO istate = 1, nmoloc
704 c = 0.0_dp
705 c2 = 0.0_dp
706 spread_i = 0.0_dp
707 spread_ii = 0.0_dp
708 IF (.NOT. zij_is_complex) THEN
709 DO jdir = 1, SIZE(zij, 2)
710 CALL cp_fm_get_element(zij(1, jdir), istate, istate, realpart)
711 CALL cp_fm_get_element(zij(2, jdir), istate, istate, imagpart)
712 z = cmplx(realpart, imagpart, dp)
713 spread_i = spread_i - weights(jdir)* &
714 log(realpart*realpart + imagpart*imagpart)/twopi/twopi
715 spread_ii = spread_ii + weights(jdir)* &
716 (1.0_dp - (realpart*realpart + imagpart*imagpart))/twopi/twopi
717 IF (jdir < 4) THEN
718 DO idir = 1, 3
719 c(idir) = c(idir) + &
720 (cell%hmat(idir, jdir)/twopi)*aimag(log(z))
721 END DO
722 END IF
723 END DO
724 ELSE
725 DO jdir = 1, SIZE(c_zij, 2)
726 CALL cp_cfm_get_element(c_zij(1, jdir)%matrix, istate, istate, z)
727 realpart = real(z, dp)
728 imagpart = aimag(z)
729 spread_i = spread_i - weights(jdir)* &
730 log(realpart*realpart + imagpart*imagpart)/twopi/twopi
731 spread_ii = spread_ii + weights(jdir)* &
732 (1.0_dp - (realpart*realpart + imagpart*imagpart))/twopi/twopi
733 IF (jdir < 4) THEN
734 DO idir = 1, 3
735 c(idir) = c(idir) + &
736 (cell%hmat(idir, jdir)/twopi)*aimag(log(z))
737 END DO
738 END IF
739 END DO
740 END IF
741 cpbc = pbc(c, cell)
742 centers(1:3, istate) = cpbc(1:3)
743 centers(4, istate) = spread_i
744 centers(5, istate) = spread_ii
745 sum_spread_i = sum_spread_i + centers(4, istate)
746 sum_spread_ii = sum_spread_ii + centers(5, istate)
747 IF (unit_out_s > 0 .AND. .NOT. my_only_init) WRITE (unit_out_s, '(I6,2F16.8)') istate, centers(4:5, istate)
748 END DO
749 avg_spread_ii = sum_spread_ii/real(nmoloc, kind=dp)
750
751 ! Print of wannier centers
752 print_key => section_vals_get_subs_vals(print_loc_section, "WANNIER_CENTERS")
753 IF (.NOT. my_only_init) CALL print_wannier_centers(qs_loc_env, print_key, centers, logger, ispin)
754
755 IF (output_unit > 0) THEN
756 WRITE (output_unit, '(T4, A, 2x, 2A26,/,T23, A28)') " Spread Functional ", "sum_in -w_i ln(|z_in|^2)", &
757 "sum_in w_i(1-|z_in|^2)", "sum_in w_i(1-|z_in|^2)/n"
758 IF (my_only_init) THEN
759 WRITE (output_unit, '(T4,A,T38,2F20.10,/,T38,F20.10)') " Initial Spread (Berry) : ", &
760 sum_spread_i, sum_spread_ii, avg_spread_ii
761 ELSE
762 WRITE (output_unit, '(T4,A,T38,2F20.10,/,T38,F20.10)') " Total Spread (Berry) : ", &
763 sum_spread_i, sum_spread_ii, avg_spread_ii
764 END IF
765 END IF
766
767 IF (unit_out_s > 0 .AND. .NOT. my_only_init) WRITE (unit_out_s, '(A,2F16.10)') " Total ", sum_spread_i, sum_spread_ii
768
769 CALL cp_print_key_finished_output(unit_out_s, logger, print_loc_section, "WANNIER_SPREADS")
770 CALL cp_print_key_finished_output(output_unit, logger, print_loc_section, "PROGRAM_RUN_INFO")
771
772 END SUBROUTINE centers_spreads_berry
773
774! **************************************************************************************************
775!> \brief define and print the centers and spread
776!> when the pipek operator is used
777!> \param qs_loc_env ...
778!> \param zij_fm_set matrix elements that define the populations on atoms
779!> \param particle_set ...
780!> \param ispin spin 1 or 2
781!> \param print_loc_section ...
782!> \par History
783!> 05.2005 created [MI]
784! **************************************************************************************************
785 SUBROUTINE centers_spreads_pipek(qs_loc_env, zij_fm_set, particle_set, ispin, &
786 print_loc_section)
787
788 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
789 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: zij_fm_set
790 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
791 INTEGER, INTENT(IN) :: ispin
792 TYPE(section_vals_type), POINTER :: print_loc_section
793
794 CHARACTER(len=default_path_length) :: file_tmp, iter
795 INTEGER :: iatom, istate, natom, nstate, unit_out_s
796 INTEGER, DIMENSION(:), POINTER :: atom_of_state
797 REAL(dp) :: r(3)
798 REAL(dp), ALLOCATABLE, DIMENSION(:) :: qii, ziimax
799 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: diag
800 REAL(dp), DIMENSION(:, :), POINTER :: centers
801 TYPE(cp_logger_type), POINTER :: logger
802 TYPE(section_vals_type), POINTER :: print_key
803
804 NULLIFY (centers, logger, print_key)
805 logger => cp_get_default_logger()
806
807 CALL cp_fm_get_info(zij_fm_set(1, 1), nrow_global=nstate)
808 natom = SIZE(zij_fm_set, 1)
809
810 centers => qs_loc_env%localized_wfn_control%centers_set(ispin)%array
811 cpassert(ASSOCIATED(centers))
812 cpassert(SIZE(centers, 2) == nstate)
813
814 file_tmp = trim(qs_loc_env%tag_mo)//"_spreads_s"//trim(adjustl(cp_to_string(ispin)))
815 unit_out_s = cp_print_key_unit_nr(logger, print_loc_section, "WANNIER_SPREADS", &
816 middle_name=file_tmp, extension=".data", log_filename=.false.)
817 iter = cp_iter_string(logger%iter_info)
818 IF (unit_out_s > 0) WRITE (unit_out_s, '(i6,/,A)') trim(iter)
819
820 ALLOCATE (atom_of_state(nstate))
821 atom_of_state = 0
822
823 ALLOCATE (diag(nstate, natom))
824 diag = 0.0_dp
825
826 DO iatom = 1, natom
827 DO istate = 1, nstate
828 CALL cp_fm_get_element(zij_fm_set(iatom, 1), istate, istate, diag(istate, iatom))
829 END DO
830 END DO
831
832 ALLOCATE (qii(nstate), ziimax(nstate))
833 ziimax = 0.0_dp
834 qii = 0.0_dp
835
836 DO iatom = 1, natom
837 DO istate = 1, nstate
838 qii(istate) = qii(istate) + diag(istate, iatom)*diag(istate, iatom)
839 IF (abs(diag(istate, iatom)) > ziimax(istate)) THEN
840 ziimax(istate) = abs(diag(istate, iatom))
841 atom_of_state(istate) = iatom
842 END IF
843 END DO
844 END DO
845
846 DO istate = 1, nstate
847 iatom = atom_of_state(istate)
848 r(1:3) = particle_set(iatom)%r(1:3)
849 centers(1:3, istate) = r(1:3)
850 centers(4, istate) = 1.0_dp/qii(istate)
851 IF (unit_out_s > 0) WRITE (unit_out_s, '(I6,F16.8)') istate, angstrom*centers(4, istate)
852 END DO
853
854 ! Print the wannier centers
855 print_key => section_vals_get_subs_vals(print_loc_section, "WANNIER_CENTERS")
856 CALL print_wannier_centers(qs_loc_env, print_key, centers, logger, ispin)
857
858 CALL cp_print_key_finished_output(unit_out_s, logger, print_loc_section, "WANNIER_SPREADS")
859
860 DEALLOCATE (qii, ziimax, atom_of_state, diag)
861
862 END SUBROUTINE centers_spreads_pipek
863
864! **************************************************************************************************
865!> \brief write the cube files for a set of selected states
866!> \param qs_env ...
867!> \param mo_coeff set mos from which the states to be printed are extracted
868!> \param nstates number of states to be printed
869!> \param state_list list of the indexes of the states to be printed
870!> \param centers centers and spread, all=0 if they hva not been calculated
871!> \param print_key ...
872!> \param root initial part of the cube file names
873!> \param ispin ...
874!> \param idir ...
875!> \param state0 ...
876!> \param file_position ...
877!> \par History
878!> 08.2005 created [MI]
879!> \author MI
880!> \note
881!> This routine should not be in this module
882! **************************************************************************************************
883 SUBROUTINE qs_print_cubes(qs_env, mo_coeff, nstates, state_list, centers, &
884 print_key, root, ispin, idir, state0, file_position)
885
886 TYPE(qs_environment_type), POINTER :: qs_env
887 TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
888 INTEGER, INTENT(IN) :: nstates
889 INTEGER, DIMENSION(:), POINTER :: state_list
890 REAL(dp), DIMENSION(:, :), POINTER :: centers
891 TYPE(section_vals_type), POINTER :: print_key
892 CHARACTER(LEN=*) :: root
893 INTEGER, INTENT(IN), OPTIONAL :: ispin, idir
894 INTEGER, OPTIONAL :: state0
895 CHARACTER(LEN=default_string_length), OPTIONAL :: file_position
896
897 CHARACTER(len=*), PARAMETER :: routinen = 'qs_print_cubes'
898 CHARACTER, DIMENSION(3), PARAMETER :: labels = ['x', 'y', 'z']
899
900 CHARACTER :: label
901 CHARACTER(LEN=default_path_length) :: file_tmp, filename, my_pos
902 CHARACTER(LEN=default_string_length) :: title
903 INTEGER :: handle, ia, ie, istate, ivector, &
904 my_ispin, my_state0, unit_out_c
905 LOGICAL :: add_idir, add_spin, mpi_io
906 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
907 TYPE(cell_type), POINTER :: cell
908 TYPE(cp_logger_type), POINTER :: logger
909 TYPE(dft_control_type), POINTER :: dft_control
910 TYPE(particle_list_type), POINTER :: particles
911 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
912 TYPE(pw_c1d_gs_type) :: wf_g
913 TYPE(pw_env_type), POINTER :: pw_env
914 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
915 TYPE(pw_r3d_rs_type) :: wf_r
916 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
917 TYPE(qs_subsys_type), POINTER :: subsys
918
919 CALL timeset(routinen, handle)
920 logger => cp_get_default_logger()
921
922 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
923 CALL qs_subsys_get(subsys, particles=particles)
924
925 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
926
927 CALL auxbas_pw_pool%create_pw(wf_r)
928 CALL auxbas_pw_pool%create_pw(wf_g)
929
930 my_state0 = 0
931 IF (PRESENT(state0)) my_state0 = state0
932
933 add_spin = .false.
934 my_ispin = 1
935 IF (PRESENT(ispin)) THEN
936 add_spin = .true.
937 my_ispin = ispin
938 END IF
939 add_idir = .false.
940 IF (PRESENT(idir)) THEN
941 add_idir = .true.
942 label = labels(idir)
943 END IF
944
945 my_pos = "REWIND"
946 IF (PRESENT(file_position)) THEN
947 my_pos = file_position
948 END IF
949
950 DO istate = 1, nstates
951 ivector = state_list(istate) - my_state0
952 CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, cell=cell, &
953 dft_control=dft_control, particle_set=particle_set, pw_env=pw_env)
954
955 CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, &
956 qs_kind_set, cell, dft_control, particle_set, pw_env)
957
958 ! Formatting the middle part of the name
959 ivector = state_list(istate)
960 CALL xstring(root, ia, ie)
961 IF (add_idir) THEN
962 filename = root(ia:ie)//"_"//label//"_w"//trim(adjustl(cp_to_string(ivector)))
963 ELSE
964 filename = root(ia:ie)//"_w"//trim(adjustl(cp_to_string(ivector)))
965 END IF
966 IF (add_spin) THEN
967 file_tmp = filename
968 CALL xstring(file_tmp, ia, ie)
969 filename = file_tmp(ia:ie)//"_s"//trim(adjustl(cp_to_string(ispin)))
970 END IF
971
972 ! Using the print_key tools to open the file with the proper name
973 mpi_io = .true.
974 unit_out_c = cp_print_key_unit_nr(logger, print_key, "", middle_name=filename, &
975 extension=".cube", file_position=my_pos, log_filename=.false., &
976 mpi_io=mpi_io)
977 IF (SIZE(centers, 1) == 6) THEN
978 WRITE (title, '(A7,I5.5,A2,I1.1,A1,6F10.4)') "WFN ", ivector, "_s", my_ispin, " ", &
979 centers(1:3, istate)*angstrom, centers(4:6, istate)*angstrom
980 ELSE
981 WRITE (title, '(A7,I5.5,A2,I1.1,A1,3F10.4)') "WFN ", ivector, "_s", my_ispin, " ", &
982 centers(1:3, istate)*angstrom
983 END IF
984 CALL cp_pw_to_cube(wf_r, unit_out_c, title, &
985 particles=particles, &
986 stride=section_get_ivals(print_key, "STRIDE"), mpi_io=mpi_io)
987 CALL cp_print_key_finished_output(unit_out_c, logger, print_key, "", mpi_io=mpi_io)
988 END DO
989
990 CALL auxbas_pw_pool%give_back_pw(wf_r)
991 CALL auxbas_pw_pool%give_back_pw(wf_g)
992 CALL timestop(handle)
993 END SUBROUTINE qs_print_cubes
994
995! **************************************************************************************************
996!> \brief Prints the electronic density
997!> \param qs_env ...
998!> \param nstates ...
999!> \param state_list ...
1000!> \param centers ...
1001!> \param print_key ...
1002!> \param root ...
1003!> \param mo_coeff ...
1004!> \param complex_mo_coeff ...
1005!> \param ispin ...
1006!> \param file_position ...
1007! **************************************************************************************************
1008
1009 SUBROUTINE qs_print_density_cubes(qs_env, nstates, state_list, centers, print_key, root, &
1010 mo_coeff, complex_mo_coeff, ispin, file_position)
1011
1012 TYPE(qs_environment_type), POINTER :: qs_env
1013 INTEGER, INTENT(IN) :: nstates
1014 INTEGER, DIMENSION(:), POINTER :: state_list
1015 REAL(dp), DIMENSION(:, :), POINTER :: centers
1016 TYPE(section_vals_type), POINTER :: print_key
1017 CHARACTER(LEN=*) :: root
1018 TYPE(cp_fm_type), OPTIONAL, POINTER :: mo_coeff
1019 TYPE(cp_cfm_type), OPTIONAL, POINTER :: complex_mo_coeff
1020 INTEGER, INTENT(IN), OPTIONAL :: ispin
1021 CHARACTER(LEN=default_string_length), OPTIONAL :: file_position
1022
1023 TYPE(cp_fm_type), POINTER :: squaredmat
1024
1025 IF (PRESENT(mo_coeff)) THEN
1026 cpassert(.NOT. PRESENT(complex_mo_coeff))
1027 CALL cp_fm_create(squaredmat, mo_coeff%matrix_struct)
1028 squaredmat%local_data = mo_coeff%local_data**2.0
1029 ELSE
1030 cpassert(PRESENT(complex_mo_coeff))
1031 CALL cp_fm_create(squaredmat, complex_mo_coeff%matrix_struct)
1032 squaredmat%local_data = real(conjg(complex_mo_coeff%local_data) &
1033 *complex_mo_coeff%local_data, dp)
1034 END IF
1035 CALL qs_print_cubes(qs_env, squaredmat, nstates, state_list, centers, print_key, root, &
1036 ispin=ispin, file_position=file_position)
1037 CALL cp_fm_release(squaredmat)
1038
1039 END SUBROUTINE qs_print_density_cubes
1040
1041! **************************************************************************************************
1042!> \brief Prints wannier centers
1043!> \param qs_loc_env ...
1044!> \param print_key ...
1045!> \param center ...
1046!> \param logger ...
1047!> \param ispin ...
1048! **************************************************************************************************
1049 SUBROUTINE print_wannier_centers(qs_loc_env, print_key, center, logger, ispin)
1050 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
1051 TYPE(section_vals_type), POINTER :: print_key
1052 REAL(kind=dp), INTENT(IN) :: center(:, :)
1053 TYPE(cp_logger_type), POINTER :: logger
1054 INTEGER, INTENT(IN) :: ispin
1055
1056 CHARACTER(default_string_length) :: iter, unit_str
1057 CHARACTER(LEN=default_string_length) :: my_ext, my_form
1058 INTEGER :: iunit, l, nstates
1059 LOGICAL :: first_time, init_traj
1060 REAL(kind=dp) :: unit_conv
1061
1062 nstates = SIZE(center, 2)
1063 my_form = "formatted"
1064 my_ext = ".data"
1065 IF (btest(cp_print_key_should_output(logger%iter_info, print_key, first_time=first_time) &
1066 , cp_p_file)) THEN
1067 ! Find out if we want to print IONS+CENTERS or ONLY CENTERS..
1068 IF (btest(cp_print_key_should_output(logger%iter_info, print_key, "/IONS+CENTERS") &
1069 , cp_p_file)) THEN
1070 CALL get_output_format(print_key, my_form=my_form, my_ext=my_ext)
1071 END IF
1072 IF (first_time .OR. (.NOT. qs_loc_env%first_time)) THEN
1073 iunit = cp_print_key_unit_nr(logger, print_key, "", extension=my_ext, file_form=my_form, &
1074 middle_name=trim(qs_loc_env%tag_mo)//"_centers_s"//trim(adjustl(cp_to_string(ispin))), &
1075 log_filename=.false., on_file=.true., is_new_file=init_traj)
1076 IF (iunit > 0) THEN
1077 ! Gather units of measure for output (if available)
1078 CALL section_vals_val_get(print_key, "UNIT", c_val=unit_str)
1079 unit_conv = cp_unit_from_cp2k(1.0_dp, trim(unit_str))
1080
1081 IF (btest(cp_print_key_should_output(logger%iter_info, print_key, "/IONS+CENTERS"), cp_p_file)) THEN
1082 ! Different possible formats
1083 CALL print_wannier_traj(qs_loc_env, print_key, center, iunit, init_traj, unit_conv)
1084 ELSE
1085 ! Default print format
1086 iter = cp_iter_string(logger%iter_info)
1087 WRITE (iunit, '(i6,/,a)') nstates, trim(iter)
1088 DO l = 1, nstates
1089 WRITE (iunit, '(A,4F16.8)') "X", unit_conv*center(1:4, l)
1090 END DO
1091 END IF
1092 END IF
1093 CALL cp_print_key_finished_output(iunit, logger, print_key, on_file=.true.)
1094 END IF
1095 END IF
1096 END SUBROUTINE print_wannier_centers
1097
1098! **************************************************************************************************
1099!> \brief computes spread and centers
1100!> \param qs_loc_env ...
1101!> \param print_key ...
1102!> \param center ...
1103!> \param iunit ...
1104!> \param init_traj ...
1105!> \param unit_conv ...
1106! **************************************************************************************************
1107 SUBROUTINE print_wannier_traj(qs_loc_env, print_key, center, iunit, init_traj, unit_conv)
1108 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
1109 TYPE(section_vals_type), POINTER :: print_key
1110 REAL(kind=dp), INTENT(IN) :: center(:, :)
1111 INTEGER, INTENT(IN) :: iunit
1112 LOGICAL, INTENT(IN) :: init_traj
1113 REAL(kind=dp), INTENT(IN) :: unit_conv
1114
1115 CHARACTER(len=default_string_length) :: iter, remark1, remark2, title
1116 INTEGER :: i, iskip, natom, ntot, outformat
1117 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1118 TYPE(atomic_kind_type), POINTER :: atomic_kind
1119 TYPE(cp_logger_type), POINTER :: logger
1120 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1121
1122 NULLIFY (particle_set, atomic_kind_set, atomic_kind, logger)
1123 logger => cp_get_default_logger()
1124 natom = SIZE(qs_loc_env%particle_set)
1125 ntot = natom + SIZE(center, 2)
1126 CALL allocate_particle_set(particle_set, ntot)
1127 ALLOCATE (atomic_kind_set(1))
1128 atomic_kind => atomic_kind_set(1)
1129 CALL set_atomic_kind(atomic_kind=atomic_kind, kind_number=0, &
1130 name="X", element_symbol="X", mass=0.0_dp)
1131 ! Particles
1132 DO i = 1, natom
1133 particle_set(i)%atomic_kind => qs_loc_env%particle_set(i)%atomic_kind
1134 particle_set(i)%r = pbc(qs_loc_env%particle_set(i)%r, qs_loc_env%cell)
1135 END DO
1136 ! Wannier Centers
1137 DO i = natom + 1, ntot
1138 particle_set(i)%atomic_kind => atomic_kind
1139 particle_set(i)%r = pbc(center(1:3, i - natom), qs_loc_env%cell)
1140 END DO
1141 ! Dump the structure
1142 CALL section_vals_val_get(print_key, "FORMAT", i_val=outformat)
1143
1144 ! Header file
1145 SELECT CASE (outformat)
1146 CASE (dump_dcd, dump_dcd_aligned_cell)
1147 IF (init_traj) THEN
1148 !Lets write the header for the coordinate dcd
1149 ! Note (TL) : even the new DCD format is unfortunately too poor
1150 ! for our capabilities.. for example here the printing
1151 ! of the geometry could be nested inside several iteration
1152 ! levels.. this cannot be exactly reproduced with DCD.
1153 ! Just as a compromise let's pick-up the value of the MD iteration
1154 ! level. In any case this is not any sensible information for the standard.
1155 iskip = section_get_ival(print_key, "EACH%MD")
1156 WRITE (iunit) "CORD", 0, -1, iskip, &
1157 0, 0, 0, 0, 0, 0, real(0, kind=sp), 1, 0, 0, 0, 0, 0, 0, 0, 0, 24
1158 remark1 = "REMARK FILETYPE CORD DCD GENERATED BY CP2K"
1159 remark2 = "REMARK Support new DCD format with cell information"
1160 WRITE (iunit) 2, remark1, remark2
1161 WRITE (iunit) ntot
1162 CALL m_flush(iunit)
1163 END IF
1164 CASE (dump_xmol)
1165 iter = cp_iter_string(logger%iter_info)
1166 WRITE (unit=title, fmt="(A)") " Particles+Wannier centers. Iteration:"//trim(iter)
1167 CASE DEFAULT
1168 title = ""
1169 END SELECT
1170 CALL write_particle_coordinates(particle_set, iunit, outformat, "POS", title, qs_loc_env%cell, &
1171 unit_conv=unit_conv)
1172 CALL m_flush(iunit)
1173 CALL deallocate_particle_set(particle_set)
1174 CALL deallocate_atomic_kind_set(atomic_kind_set)
1175 END SUBROUTINE print_wannier_traj
1176
1177! **************************************************************************************************
1178!> \brief Compute the second moments of the centers using the local (non-periodic) pos operators
1179!> \param qs_env ...
1180!> \param qs_loc_env ...
1181!> \param print_loc_section ...
1182!> \param ispin ...
1183!> \par History
1184!> 07.2020 created [H. Elgabarty]
1185!> \author Hossam Elgabarty
1186! **************************************************************************************************
1187 SUBROUTINE centers_second_moments_loc(qs_env, qs_loc_env, print_loc_section, ispin)
1188
1189 ! I might not actually need the qs_env
1190 TYPE(qs_environment_type), POINTER :: qs_env
1191 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
1192 TYPE(section_vals_type), POINTER :: print_loc_section
1193 INTEGER, INTENT(IN) :: ispin
1194
1195 INTEGER, PARAMETER :: norder = 2
1196 LOGICAL, PARAMETER :: debug_this_subroutine = .false.
1197
1198 CHARACTER(len=default_path_length) :: file_tmp
1199 INTEGER :: imoment, istate, ncol_global, nm, &
1200 nmoloc, nrow_global, output_unit, &
1201 output_unit_sm
1202 REAL(dp), DIMENSION(:, :), POINTER :: centers
1203 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: moment_set
1204 REAL(kind=dp), DIMENSION(3) :: rcc
1205 REAL(kind=dp), DIMENSION(6) :: cov
1206 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1207 TYPE(cp_fm_type) :: momv, mvector, omvector
1208 TYPE(cp_fm_type), DIMENSION(:), POINTER :: moloc_coeff
1209 TYPE(cp_fm_type), POINTER :: mo_localized
1210 TYPE(cp_logger_type), POINTER :: logger
1211 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, moments
1212 TYPE(mp_para_env_type), POINTER :: para_env
1213
1214 logger => cp_get_default_logger()
1215
1216 output_unit = cp_print_key_unit_nr(logger, print_loc_section, "PROGRAM_RUN_INFO", &
1217 extension=".locInfo")
1218
1219 IF (output_unit > 0) THEN
1220 WRITE (output_unit, '(/,T2,A)') &
1221 '!-----------------------------------------------------------------------------!'
1222 WRITE (output_unit, '(T12,A)') "Computing second moments of Wannier functions..."
1223 WRITE (output_unit, '(T2,A)') &
1224 '!-----------------------------------------------------------------------------!'
1225 END IF
1226
1227 file_tmp = "_r_loc_cov_matrix_"//trim(adjustl(cp_to_string(ispin)))
1228 output_unit_sm = cp_print_key_unit_nr(logger, print_loc_section, "WANNIER_SPREADS", &
1229 middle_name=file_tmp, extension=".data")
1230
1231 CALL get_qs_loc_env(qs_loc_env=qs_loc_env, moloc_coeff=moloc_coeff)
1232 centers => qs_loc_env%localized_wfn_control%centers_set(ispin)%array
1233
1234 CALL get_qs_env(qs_env, matrix_s=matrix_s)
1235
1236 nm = ncoset(norder) - 1
1237
1238 !CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, cell=cell)
1239 !particle_set => qs_loc_env%particle_set
1240 para_env => qs_loc_env%para_env
1241
1242 CALL cp_fm_get_info(moloc_coeff(ispin), ncol_global=nmoloc)
1243 ALLOCATE (moment_set(nm, nmoloc))
1244 moment_set = 0.0_dp
1245
1246 mo_localized => moloc_coeff(ispin)
1247
1248 DO istate = 1, nmoloc
1249 rcc = centers(1:3, istate)
1250 !rcc = 0.0_dp
1251
1252 ALLOCATE (moments(nm))
1253 DO imoment = 1, nm
1254 ALLOCATE (moments(imoment)%matrix)
1255 CALL dbcsr_copy(moments(imoment)%matrix, matrix_s(ispin)%matrix, 'MOM MAT')
1256 CALL dbcsr_set(moments(imoment)%matrix, 0.0_dp)
1257 END DO
1258 !
1259
1260 CALL build_local_moment_matrix(qs_env, moments, norder, rcc)
1261
1262 CALL cp_fm_get_info(mo_localized, ncol_global=ncol_global, nrow_global=nrow_global)
1263 CALL cp_fm_struct_create(fm_struct, nrow_global=nrow_global, ncol_global=1, &
1264 para_env=mo_localized%matrix_struct%para_env, &
1265 context=mo_localized%matrix_struct%context)
1266 CALL cp_fm_create(mvector, fm_struct, name="mvector")
1267 CALL cp_fm_create(omvector, fm_struct, name="omvector")
1268 CALL cp_fm_create(momv, fm_struct, name="omvector")
1269 CALL cp_fm_struct_release(fm_struct)
1270
1271 !cp_fm_to_fm_columns(msource, mtarget, ncol, source_start,target_start)
1272 CALL cp_fm_to_fm(mo_localized, mvector, 1, istate, 1)
1273
1274 DO imoment = 1, nm
1275 CALL cp_dbcsr_sm_fm_multiply(moments(imoment)%matrix, mvector, omvector, 1)
1276 CALL cp_fm_schur_product(mvector, omvector, momv)
1277 !moment_set(imoment, istate) = moment_set(imoment, istate) + SUM(momv%local_data)
1278 moment_set(imoment, istate) = sum(momv%local_data)
1279 END DO
1280 !
1281 CALL cp_fm_release(mvector)
1282 CALL cp_fm_release(omvector)
1283 CALL cp_fm_release(momv)
1284
1285 DO imoment = 1, nm
1286 CALL dbcsr_deallocate_matrix(moments(imoment)%matrix)
1287 END DO
1288 DEALLOCATE (moments)
1289 END DO
1290
1291 CALL para_env%sum(moment_set)
1292
1293 IF (output_unit_sm > 0) THEN
1294 WRITE (unit=output_unit_sm, fmt='(A,T13,A,I1)') "#", &
1295 "SECOND MOMENTS OF WANNIER CENTERS FOR SPIN ", ispin
1296 WRITE (unit=output_unit_sm, fmt='(A,T29,A2,5(14x,A2))') "#", "XX", "XY", "XZ", "YY", "YZ", "ZZ"
1297 DO istate = 1, nmoloc
1298 cov = 0.0_dp
1299 cov(1) = moment_set(4, istate) - moment_set(1, istate)*moment_set(1, istate)
1300 cov(2) = moment_set(5, istate) - moment_set(1, istate)*moment_set(2, istate)
1301 cov(3) = moment_set(6, istate) - moment_set(1, istate)*moment_set(3, istate)
1302 cov(4) = moment_set(7, istate) - moment_set(2, istate)*moment_set(2, istate)
1303 cov(5) = moment_set(8, istate) - moment_set(2, istate)*moment_set(3, istate)
1304 cov(6) = moment_set(9, istate) - moment_set(3, istate)*moment_set(3, istate)
1305 WRITE (unit=output_unit_sm, fmt='(T4,A,I6,6(T20,6F16.8))') "Center:", istate, cov(1:6)
1306 IF (debug_this_subroutine) THEN
1307 WRITE (unit=output_unit_sm, fmt='(T4,A,I5,9(T20,9F12.6))') "Center:", istate, moment_set(1:, istate)
1308 END IF
1309 END DO
1310 END IF
1311 CALL cp_print_key_finished_output(output_unit_sm, logger, print_loc_section, "WANNIER_SPREADS")
1312 CALL cp_print_key_finished_output(output_unit, logger, print_loc_section, "PROGRAM_RUN_INFO")
1313
1314 DEALLOCATE (moment_set)
1315
1316 END SUBROUTINE centers_second_moments_loc
1317
1318! **************************************************************************************************
1319!> \brief Compute the second moments of the centers using a periodic quadrupole operator
1320!> \brief c.f. Wheeler et al. PRB 100 245135 2019, and Kang et al. PRB 100 245134 2019
1321!> \brief The calculation is based on a Taylor expansion of the exp(i k_i r_i r_j k_j) operator to
1322!> \brief to first order in the cosine and the sine parts
1323!> \param qs_env ...
1324!> \param qs_loc_env ...
1325!> \param print_loc_section ...
1326!> \param ispin ...
1327!> \par History
1328!> 08.2020 created [H. Elgabarty]
1329!> \author Hossam Elgabarty
1330! **************************************************************************************************
1331 SUBROUTINE centers_second_moments_berry(qs_env, qs_loc_env, print_loc_section, ispin)
1332
1333 TYPE(qs_environment_type), POINTER :: qs_env
1334 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
1335 TYPE(section_vals_type), POINTER :: print_loc_section
1336 INTEGER, INTENT(IN) :: ispin
1337
1338 INTEGER, PARAMETER :: taylor_order = 1
1339 LOGICAL, PARAMETER :: debug_this_subroutine = .false.
1340
1341 CHARACTER(len=default_path_length) :: file_tmp
1342 COMPLEX(KIND=dp) :: z
1343 INTEGER :: icov, imoment, istate, ncol_global, nm, &
1344 nmoloc, norder, nrow_global, &
1345 output_unit, output_unit_sm
1346 REAL(dp), DIMENSION(:, :), POINTER :: centers
1347 REAL(kind=dp) :: imagpart, lx, ly, lz, realpart
1348 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: moment_set
1349 REAL(kind=dp), DIMENSION(3) :: rcc
1350 REAL(kind=dp), DIMENSION(6) :: cov
1351 TYPE(cell_type), POINTER :: cell
1352 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1353 TYPE(cp_fm_type) :: momv, mvector, omvector
1354 TYPE(cp_fm_type), DIMENSION(:), POINTER :: moloc_coeff
1355 TYPE(cp_fm_type), POINTER :: mo_localized
1356 TYPE(cp_logger_type), POINTER :: logger
1357 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, moments
1358 TYPE(mp_para_env_type), POINTER :: para_env
1359
1360! two pointers, one to each spin channel's coeff. matrix (nao x nmoloc)
1361
1362 logger => cp_get_default_logger()
1363
1364 output_unit = cp_print_key_unit_nr(logger, print_loc_section, "PROGRAM_RUN_INFO", &
1365 extension=".locInfo")
1366
1367 IF (output_unit > 0) THEN
1368 WRITE (output_unit, '(/,T2,A)') &
1369 '!-----------------------------------------------------------------------------!'
1370 WRITE (output_unit, '(T12,A)') "Computing second moments of Wannier functions..."
1371 WRITE (output_unit, '(T2,A)') &
1372 '!-----------------------------------------------------------------------------!'
1373 END IF
1374
1375 file_tmp = "_r_berry_cov_matrix_"//trim(adjustl(cp_to_string(ispin)))
1376 output_unit_sm = cp_print_key_unit_nr(logger, print_loc_section, "WANNIER_SPREADS", &
1377 middle_name=file_tmp, extension=".data")
1378
1379 norder = 2*(2*taylor_order + 1)
1380 nm = (6 + 11*norder + 6*norder**2 + norder**3)/6 - 1
1381
1382 NULLIFY (cell)
1383 CALL get_qs_loc_env(qs_loc_env=qs_loc_env, moloc_coeff=moloc_coeff, cell=cell)
1384 lx = cell%hmat(1, 1)
1385 ly = cell%hmat(2, 2)
1386 lz = cell%hmat(3, 3)
1387
1388 centers => qs_loc_env%localized_wfn_control%centers_set(ispin)%array
1389
1390 para_env => qs_loc_env%para_env
1391
1392 CALL get_qs_env(qs_env, matrix_s=matrix_s)
1393
1394 CALL cp_fm_get_info(moloc_coeff(ispin), ncol_global=nmoloc)
1395
1396 ALLOCATE (moment_set(nm, nmoloc))
1397 moment_set = 0.0_dp
1398
1399 mo_localized => moloc_coeff(ispin)
1400
1401 DO istate = 1, nmoloc
1402 rcc = centers(1:3, istate)
1403 !rcc = 0.0_dp
1404
1405 ALLOCATE (moments(nm))
1406 DO imoment = 1, nm
1407 ALLOCATE (moments(imoment)%matrix)
1408 CALL dbcsr_copy(moments(imoment)%matrix, matrix_s(ispin)%matrix, 'MOM MAT')
1409 CALL dbcsr_set(moments(imoment)%matrix, 0.0_dp)
1410 END DO
1411 !
1412
1413 CALL build_local_moment_matrix(qs_env, moments, norder, rcc)
1414
1415 CALL cp_fm_get_info(mo_localized, ncol_global=ncol_global, nrow_global=nrow_global)
1416 CALL cp_fm_struct_create(fm_struct, nrow_global=nrow_global, ncol_global=1, &
1417 para_env=mo_localized%matrix_struct%para_env, &
1418 context=mo_localized%matrix_struct%context)
1419 CALL cp_fm_create(mvector, fm_struct, name="mvector")
1420 CALL cp_fm_create(omvector, fm_struct, name="omvector")
1421 CALL cp_fm_create(momv, fm_struct, name="omvector")
1422 CALL cp_fm_struct_release(fm_struct)
1423
1424 ! cp_fm_to_fm_columns(msource, mtarget, ncol, source_start,target_start)
1425 CALL cp_fm_to_fm(mo_localized, mvector, 1, istate, 1)
1426
1427 DO imoment = 1, nm
1428 CALL cp_dbcsr_sm_fm_multiply(moments(imoment)%matrix, mvector, omvector, 1)
1429 CALL cp_fm_schur_product(mvector, omvector, momv)
1430 moment_set(imoment, istate) = sum(momv%local_data)
1431 END DO
1432 !
1433 CALL cp_fm_release(mvector)
1434 CALL cp_fm_release(omvector)
1435 CALL cp_fm_release(momv)
1436
1437 DO imoment = 1, nm
1438 CALL dbcsr_deallocate_matrix(moments(imoment)%matrix)
1439 END DO
1440 DEALLOCATE (moments)
1441 END DO
1442
1443 CALL para_env%sum(moment_set)
1444
1445 IF (output_unit_sm > 0) THEN
1446 WRITE (unit=output_unit_sm, fmt='(A,T13,A,I1)') "#", &
1447 "SECOND MOMENTS OF WANNIER CENTERS FOR SPIN ", ispin
1448 WRITE (unit=output_unit_sm, fmt='(A,T29,A2,5(14x,A2))') "#", "XX", "XY", "XZ", "YY", "YZ", "ZZ"
1449 DO istate = 1, nmoloc
1450 cov = 0.0_dp
1451 DO icov = 1, 6
1452 realpart = 0.0_dp
1453 imagpart = 0.0_dp
1454 z = cmplx(realpart, imagpart, dp)
1455 SELECT CASE (icov)
1456
1457 !! XX
1458 CASE (1)
1459 realpart = 1.0 - 0.5*twopi*twopi/lx/lx/lx/lx &
1460 *moment_set(20, istate)
1461 imagpart = twopi/lx/lx*moment_set(4, istate) &
1462 - twopi*twopi*twopi/lx/lx/lx/lx/lx/lx/6.0*moment_set(56, istate)
1463
1464 ! third order
1465 !realpart = realpart + twopi*twopi*twopi*twopi/Lx/Lx/Lx/Lx/Lx/Lx/Lx/Lx/24.0 * moment_set(120, istate)
1466 !imagpart = imagpart + twopi*twopi*twopi*twopi*twopi/Lx/Lx/Lx/Lx/Lx/Lx/Lx/Lx/Lx/Lx/120 &
1467 ! * moment_set(220, istate)
1468
1469 z = cmplx(realpart, imagpart, dp)
1470 cov(1) = lx*lx/twopi*aimag(log(z)) - lx*lx/twopi/twopi*moment_set(1, istate)*moment_set(1, istate)
1471
1472 !! XY
1473 CASE (2)
1474 realpart = 1.0 - 0.5*twopi*twopi/lx/ly/lx/ly &
1475 *moment_set(23, istate)
1476 imagpart = twopi/lx/ly*moment_set(5, istate) &
1477 - twopi*twopi*twopi/lx/lx/lx/ly/ly/ly/6.0*moment_set(62, istate)
1478
1479 ! third order
1480 !realpart = realpart + twopi*twopi*twopi*twopi/Lx/Lx/Lx/Lx/Ly/Ly/Ly/Ly/24.0 * moment_set(130, istate)
1481 !imagpart = imagpart + twopi*twopi*twopi*twopi*twopi/Lx/Lx/Lx/Lx/Lx/Ly/Ly/Ly/Ly/Ly/120 &
1482 ! * moment_set(235, istate)
1483
1484 z = cmplx(realpart, imagpart, dp)
1485 cov(2) = lx*ly/twopi*aimag(log(z)) - lx*ly/twopi/twopi*moment_set(1, istate)*moment_set(2, istate)
1486
1487 !! XZ
1488 CASE (3)
1489 realpart = 1.0 - 0.5*twopi*twopi/lx/lz/lx/lz &
1490 *moment_set(25, istate)
1491 imagpart = twopi/lx/lz*moment_set(6, istate) &
1492 - twopi*twopi*twopi/lx/lx/lx/lz/lz/lz/6.0*moment_set(65, istate)
1493
1494 ! third order
1495 !realpart = realpart + twopi*twopi*twopi*twopi/Lx/Lx/Lx/Lx/Lz/Lz/Lz/Lz/24.0 * moment_set(134, istate)
1496 !imagpart = imagpart + twopi*twopi*twopi*twopi*twopi/Lx/Lx/Lx/Lx/Lx/Ly/Ly/Ly/Ly/Ly/120 &
1497 ! * moment_set(240, istate)
1498
1499 z = cmplx(realpart, imagpart, dp)
1500 cov(3) = lx*lz/twopi*aimag(log(z)) - lx*lz/twopi/twopi*moment_set(1, istate)*moment_set(3, istate)
1501
1502 !! YY
1503 CASE (4)
1504 realpart = 1.0 - 0.5*twopi*twopi/ly/ly/ly/ly &
1505 *moment_set(30, istate)
1506 imagpart = twopi/ly/ly*moment_set(7, istate) &
1507 - twopi*twopi*twopi/ly/ly/ly/ly/ly/ly/6.0*moment_set(77, istate)
1508
1509 ! third order
1510 !realpart = realpart + twopi*twopi*twopi*twopi/Ly/Ly/Ly/Ly/Ly/Ly/Ly/Ly/24.0 * moment_set(156, istate)
1511 !imagpart = imagpart + twopi*twopi*twopi*twopi*twopi/Ly/Ly/Ly/Ly/Ly/Ly/Ly/Ly/Ly/Ly/120 &
1512 ! * moment_set(275, istate)
1513
1514 z = cmplx(realpart, imagpart, dp)
1515 cov(4) = ly*ly/twopi*aimag(log(z)) - ly*ly/twopi/twopi*moment_set(2, istate)*moment_set(2, istate)
1516
1517 !! YZ
1518 CASE (5)
1519 realpart = 1.0 - 0.5*twopi*twopi/ly/lz/ly/lz &
1520 *moment_set(32, istate)
1521 imagpart = twopi/ly/lz*moment_set(8, istate) &
1522 - twopi*twopi*twopi/ly/ly/ly/lz/lz/lz/6.0*moment_set(80, istate)
1523
1524 ! third order
1525 !realpart = realpart + twopi*twopi*twopi*twopi/Lz/Lz/Lz/Lz/Ly/Ly/Ly/Ly/24.0 * moment_set(160, istate)
1526 !imagpart = imagpart + twopi*twopi*twopi*twopi*twopi/Lz/Lz/Lz/Lz/Lz/Ly/Ly/Ly/Ly/Ly/120 &
1527 ! * moment_set(280, istate)
1528
1529 z = cmplx(realpart, imagpart, dp)
1530 cov(5) = ly*lz/twopi*aimag(log(z)) - ly*lz/twopi/twopi*moment_set(2, istate)*moment_set(3, istate)
1531
1532 !! ZZ
1533 CASE (6)
1534 realpart = 1.0 - 0.5*twopi*twopi/lz/lz/lz/lz &
1535 *moment_set(34, istate)
1536 imagpart = twopi/lz/lz*moment_set(9, istate) &
1537 - twopi*twopi*twopi/lz/lz/lz/lz/lz/lz/6.0*moment_set(83, istate)
1538
1539 ! third order
1540 !realpart = realpart + twopi*twopi*twopi*twopi/Lz/Lz/Lz/Lz/Lz/Lz/Lz/Lz/24.0 * moment_set(164, istate)
1541 !imagpart = imagpart + twopi*twopi*twopi*twopi*twopi/Lz/Lz/Lz/Lz/Lz/Lz/Lz/Lz/Lz/Lz/120 &
1542 ! * moment_set(285, istate)
1543
1544 z = cmplx(realpart, imagpart, dp)
1545 cov(6) = lz*lz/twopi*aimag(log(z)) - lz*lz/twopi/twopi*moment_set(3, istate)*moment_set(3, istate)
1546
1547 END SELECT
1548 END DO
1549 WRITE (unit=output_unit_sm, fmt='(T4,A,I6,6(T20,6F16.8))') "Center:", istate, cov(1:6)
1550 IF (debug_this_subroutine) THEN
1551 WRITE (unit=output_unit_sm, fmt='(T4,A,I5,9(T20,9F12.6))') "Center:", istate, moment_set(1:, istate)
1552 END IF
1553 END DO
1554 END IF
1555 CALL cp_print_key_finished_output(output_unit_sm, logger, print_loc_section, "WANNIER_SPREADS")
1556 CALL cp_print_key_finished_output(output_unit, logger, print_loc_section, "PROGRAM_RUN_INFO")
1557
1558 DEALLOCATE (moment_set)
1559
1560 END SUBROUTINE centers_second_moments_berry
1561
1562END MODULE qs_loc_methods
cell_types::pbc
Definition cell_types.F:103
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:89
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:84
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
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_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_get_element
subroutine, public cp_cfm_get_element(matrix, irow_global, icol_global, alpha)
Get the matrix element by its global index.
Definition cp_cfm_types.F:255
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:182
cp_cfm_types::cp_fm_to_cfm
subroutine, public cp_fm_to_cfm(msourcer, msourcei, mtarget)
Construct a complex full matrix by taking its real and imaginary parts from two separate real-value f...
Definition cp_cfm_types.F:840
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:125
cp_cfm_types::cp_cfm_get_info
subroutine, public cp_cfm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, matrix_struct, para_env)
Returns information about a full matrix.
Definition cp_cfm_types.F:630
cp_cfm_types::cp_cfm_to_fm
subroutine, public cp_cfm_to_fm(msource, mtargetr, mtargeti)
Copy real and imaginary parts of a complex full matrix into separate real-value full matrices.
Definition cp_cfm_types.F:788
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:235
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1203
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:2943
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:2987
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:781
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:1087
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:169
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:664
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:1135
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:556
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:1067
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, zeff, stride, max_file_size_mb, zero_tails, silent, mpi_io)
...
Definition cp_realspace_grid_cube.F:48
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:1239
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:464
input_constants::do_loc_l1_norm_sd
integer, parameter, public do_loc_l1_norm_sd
Definition input_constants.F:464
input_constants::do_loc_none
integer, parameter, public do_loc_none
Definition input_constants.F:464
input_constants::dump_xmol
integer, parameter, public dump_xmol
Definition input_constants.F:385
input_constants::do_loc_scdm
integer, parameter, public do_loc_scdm
Definition input_constants.F:464
input_constants::do_loc_crazy
integer, parameter, public do_loc_crazy
Definition input_constants.F:464
input_constants::do_loc_cs
integer, parameter, public do_loc_cs
Definition input_constants.F:464
input_constants::do_loc_gapo
integer, parameter, public do_loc_gapo
Definition input_constants.F:464
input_constants::dump_dcd_aligned_cell
integer, parameter, public dump_dcd_aligned_cell
Definition input_constants.F:385
input_constants::dump_dcd
integer, parameter, public dump_dcd
Definition input_constants.F:385
input_constants::do_loc_direct
integer, parameter, public do_loc_direct
Definition input_constants.F:464
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:124
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
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
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:514
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, ncgf)
Get the components of a particle set.
Definition particle_methods.F:121
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:226
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:88
particle_types::allocate_particle_set
subroutine, public allocate_particle_set(particle_set, nparticle)
Allocate a particle set.
Definition particle_types.F:70
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:2858
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, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:530
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:355
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:1332
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:1188
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:165
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:885
qs_loc_methods::centers_spreads_berry
subroutine, public centers_spreads_berry(qs_loc_env, nmoloc, cell, weights, ispin, print_loc_section, zij, c_zij, only_initial_out)
...
Definition qs_loc_methods.F:649
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:512
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:319
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:102
qs_localization_methods::rotate_orbitals
subroutine, public rotate_orbitals(rmat, vectors)
...
Definition qs_localization_methods.F:1408
qs_localization_methods::cardoso_souloumiac
subroutine, public cardoso_souloumiac(weights, zij, max_iter, eps_localization, sweeps, out_each, vectors)
Achieves minimisation of the spread functional by simultaneous diagonalisation with Jacobi rotations ...
Definition qs_localization_methods.F:3131
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:307
qs_localization_methods::zij_matrix
subroutine, public zij_matrix(vectors, op_sm_set, zij_fm_set)
...
Definition qs_localization_methods.F:3022
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:1813
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:1615
qs_localization_methods::scdm_qrfact
subroutine, public scdm_qrfact(vectors)
...
Definition qs_localization_methods.F:3059
qs_localization_methods::cardoso_souloumiac_pipek
subroutine, public cardoso_souloumiac_pipek(zij, vec, sweeps, max_iter, eps, out_each)
Pipek-Mezey version of the Cardoso-Souloumiac PADE algorithm for complex-valued matrices.
Definition qs_localization_methods.F:3241
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:604
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:593
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:60
cp_cfm_types::cp_cfm_p_type
Just to build arrays of pointers to matrices.
Definition cp_cfm_types.F:79
cp_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:69
cp_control_types::dft_control_type
Definition cp_control_types.F:744
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
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:115
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:743
molecule_types::molecule_type
Definition molecule_types.F:159
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:220
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
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:81
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56