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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 2000-2024 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_operations, ONLY: copy_dbcsr_to_fm,&
29 cp_dbcsr_sm_fm_multiply
30 USE cp_fm_basic_linalg, ONLY: cp_fm_rot_cols,&
31 cp_fm_rot_rows,&
32 cp_fm_schur_product
33 USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
34 fm_pool_create_fm
35 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
36 cp_fm_struct_release,&
37 cp_fm_struct_type
38 USE cp_fm_types, ONLY: cp_fm_create,&
39 cp_fm_get_element,&
40 cp_fm_get_info,&
41 cp_fm_maxabsval,&
42 cp_fm_release,&
43 cp_fm_set_all,&
44 cp_fm_to_fm,&
45 cp_fm_type
46 USE cp_log_handling, ONLY: cp_get_default_logger,&
47 cp_logger_type,&
48 cp_to_string
49 USE cp_output_handling, ONLY: cp_iter_string,&
50 cp_p_file,&
51 cp_print_key_finished_output,&
52 cp_print_key_should_output,&
53 cp_print_key_unit_nr
54 USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
55 USE cp_units, ONLY: cp_unit_from_cp2k
56 USE dbcsr_api, ONLY: dbcsr_copy,&
57 dbcsr_deallocate_matrix,&
58 dbcsr_p_type,&
59 dbcsr_set
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 SELECT CASE (method)
212 CASE (do_loc_jacobi)
213 CALL jacobi_rotations(weights, zij_fm_set, vectors, para_env, max_iter=max_iter, &
214 eps_localization=eps_localization, sweeps=sweeps, &
215 out_each=out_each, target_time=target_time, start_time=start_time, &
216 restricted=restricted)
217 CASE (do_loc_gapo)
218 IF (my_do_mixed) THEN
219 IF (nextra > 0) THEN
220 IF (PRESENT(guess_mos)) THEN
221 CALL jacobi_cg_edf_ls(para_env, weights, zij_fm_set, vectors, max_iter, &
222 eps_localization, sweeps, out_each, nextra, &
223 qs_loc_env%localized_wfn_control%do_cg_po, &
224 nmo=nmo, vectors_2=vectors_2, mos_guess=guess_mos)
225 ELSE
226 CALL jacobi_cg_edf_ls(para_env, weights, zij_fm_set, vectors, max_iter, &
227 eps_localization, sweeps, out_each, nextra, &
228 qs_loc_env%localized_wfn_control%do_cg_po, &
229 nmo=nmo, vectors_2=vectors_2)
230 END IF
231 ELSE
232 CALL jacobi_cg_edf_ls(para_env, weights, zij_fm_set, vectors, max_iter, &
233 eps_localization, sweeps, out_each, 0, &
234 qs_loc_env%localized_wfn_control%do_cg_po)
235 END IF
236 ELSE
237 cpabort("GAPO works only with STATES MIXED")
238 END IF
239 CASE (do_loc_scdm)
240 ! Decomposition
241 CALL scdm_qrfact(vectors)
242 ! Calculation of Zij
243 CALL zij_matrix(vectors, op_sm_set, zij_fm_set)
244 IF (do_jacobi_refinement) THEN
245 ! Intermediate spread and centers
246 CALL centers_spreads_berry(qs_loc_env, zij_fm_set, nmoloc, cell, weights, &
247 ispin, print_loc_section, only_initial_out=.true.)
248 CALL jacobi_rotations(weights, zij_fm_set, vectors, para_env, max_iter=max_iter, &
249 eps_localization=eps_localization, sweeps=sweeps, &
250 out_each=out_each, target_time=target_time, start_time=start_time, &
251 restricted=restricted)
252 END IF
253 CASE (do_loc_crazy)
254 CALL crazy_rotations(weights, zij_fm_set, vectors, max_iter=max_iter, max_crazy_angle=max_crazy_angle, &
255 crazy_scale=crazy_scale, crazy_use_diag=crazy_use_diag, &
256 eps_localization=eps_localization, iterations=sweeps, converged=converged)
257 ! Possibly fallback to jacobi if the crazy rotation fails
258 IF (.NOT. converged) THEN
259 IF (qs_loc_env%localized_wfn_control%jacobi_fallback) THEN
260 IF (output_unit > 0) WRITE (output_unit, "(T4,A,I6,/,T4,A)") &
261 " Crazy Wannier localization not converged after ", sweeps, &
262 " iterations, switching to jacobi rotations"
263 CALL jacobi_rotations(weights, zij_fm_set, vectors, para_env, max_iter=max_iter, &
264 eps_localization=eps_localization, sweeps=sweeps, &
265 out_each=out_each, target_time=target_time, start_time=start_time, &
266 restricted=restricted)
267 ELSE
268 IF (output_unit > 0) WRITE (output_unit, "(T4,A,I6,/,T4,A)") &
269 " Crazy Wannier localization not converged after ", sweeps, &
270 " iterations, and jacobi_fallback switched off "
271 END IF
272 END IF
273 CASE (do_loc_direct)
274 CALL direct_mini(weights, zij_fm_set, vectors, max_iter=max_iter, &
275 eps_localization=eps_localization, iterations=sweeps)
276 CASE (do_loc_l1_norm_sd)
277 IF (.NOT. cell%orthorhombic) THEN
278 cpabort("Non-orthorhombic cell with the selected method NYI")
279 ELSE
280 CALL approx_l1_norm_sd(vectors, max_iter, eps_localization, converged, sweeps)
281 ! here we need to set zij for the computation of the centers and spreads
282 CALL zij_matrix(vectors, op_sm_set, zij_fm_set)
283 END IF
284 CASE (do_loc_none)
285 IF (output_unit > 0) THEN
286 WRITE (output_unit, '(T4,A,I6,A)') " No MOS localization applied "
287 END IF
288 CASE DEFAULT
289 cpabort("Unknown localization method")
290 END SELECT
291 IF (output_unit > 0) THEN
292 IF (sweeps <= max_iter) WRITE (output_unit, '(T4,A,I3,A,I6,A)') " Localization for spin ", ispin, &
293 " converged in ", sweeps, " iterations"
294 END IF
295
296 CALL centers_spreads_berry(qs_loc_env, zij_fm_set, nmoloc, cell, weights, &
297 ispin, print_loc_section)
298
299 CALL cp_print_key_finished_output(output_unit, logger, print_loc_section, "PROGRAM_RUN_INFO")
300
301 CALL timestop(handle)
302
303 END SUBROUTINE optimize_loc_berry
304
305! **************************************************************************************************
306!> \brief ...
307!> \param qs_env ...
308!> \param method ...
309!> \param qs_loc_env ...
310!> \param vectors ...
311!> \param zij_fm_set ...
312!> \param ispin ...
313!> \param print_loc_section ...
314!> \par History
315!> 04.2005 created [MI]
316!> \author MI
317! **************************************************************************************************
318 SUBROUTINE optimize_loc_pipek(qs_env, method, qs_loc_env, vectors, zij_fm_set, &
319 ispin, print_loc_section)
320 TYPE(qs_environment_type), POINTER :: qs_env
321 INTEGER, INTENT(IN) :: method
322 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
323 TYPE(cp_fm_type), INTENT(IN) :: vectors
324 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: zij_fm_set
325 INTEGER, INTENT(IN) :: ispin
326 TYPE(section_vals_type), POINTER :: print_loc_section
327
328 CHARACTER(len=*), PARAMETER :: routinen = 'optimize_loc_pipek'
329
330 INTEGER :: handle, iatom, isgf, ldz, nao, natom, &
331 ncol, nmoloc, output_unit, sweeps
332 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf, nsgf
333 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_ao_fm_pools
334 TYPE(cp_fm_type) :: opvec
335 TYPE(cp_fm_type), POINTER :: ov_fm
336 TYPE(cp_logger_type), POINTER :: logger
337 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
338 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
339 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
340
341 CALL timeset(routinen, handle)
342 logger => cp_get_default_logger()
343 output_unit = cp_print_key_unit_nr(logger, print_loc_section, "PROGRAM_RUN_INFO", &
344 extension=".locInfo")
345
346 NULLIFY (particle_set)
347 ! get rows and cols of the input
348 CALL cp_fm_get_info(vectors, nrow_global=nao, ncol_global=nmoloc)
349
350 ! replicate the input kind of matrix
351 CALL cp_fm_create(opvec, vectors%matrix_struct)
352 CALL cp_fm_set_all(opvec, 0.0_dp)
353
354 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, &
355 particle_set=particle_set, qs_kind_set=qs_kind_set)
356
357 natom = SIZE(particle_set, 1)
358 ALLOCATE (first_sgf(natom))
359 ALLOCATE (last_sgf(natom))
360 ALLOCATE (nsgf(natom))
361
362 ! construction of
363 CALL get_particle_set(particle_set, qs_kind_set, &
364 first_sgf=first_sgf, last_sgf=last_sgf, nsgf=nsgf)
365
366 ! Copy the overlap sparse matrix in a full matrix
367 CALL mpools_get(qs_env%mpools, ao_ao_fm_pools=ao_ao_fm_pools)
368 ALLOCATE (ov_fm)
369 CALL fm_pool_create_fm(ao_ao_fm_pools(1)%pool, ov_fm, name=" ")
370 CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, ov_fm)
371
372 ! Compute zij here
373 DO iatom = 1, natom
374 CALL cp_fm_set_all(zij_fm_set(iatom, 1), 0.0_dp)
375 CALL cp_fm_get_info(zij_fm_set(iatom, 1), ncol_global=ldz)
376 isgf = first_sgf(iatom)
377 ncol = nsgf(iatom)
378
379 ! multiply fmxfm, using only part of the ao : Ct x S
380 CALL parallel_gemm('N', 'N', nao, nmoloc, nao, 1.0_dp, ov_fm, vectors, 0.0_dp, opvec, &
381 a_first_col=1, a_first_row=1, b_first_col=1, b_first_row=1)
382
383 CALL parallel_gemm('T', 'N', nmoloc, nmoloc, ncol, 0.5_dp, vectors, opvec, &
384 0.0_dp, zij_fm_set(iatom, 1), &
385 a_first_col=1, a_first_row=isgf, b_first_col=1, b_first_row=isgf)
386
387 CALL parallel_gemm('N', 'N', nao, nmoloc, ncol, 1.0_dp, ov_fm, vectors, 0.0_dp, opvec, &
388 a_first_col=isgf, a_first_row=1, b_first_col=1, b_first_row=isgf)
389
390 CALL parallel_gemm('T', 'N', nmoloc, nmoloc, nao, 0.5_dp, vectors, opvec, &
391 1.0_dp, zij_fm_set(iatom, 1), &
392 a_first_col=1, a_first_row=1, b_first_col=1, b_first_row=1)
393
394 END DO ! iatom
395
396 ! And now perform the optimization and rotate the orbitals
397 SELECT CASE (method)
398 CASE (do_loc_jacobi)
399 CALL jacobi_rotation_pipek(zij_fm_set, vectors, sweeps)
400 CASE (do_loc_gapo)
401 cpabort("GAPO and Pipek not implemented.")
402 CASE (do_loc_crazy)
403 cpabort("Crazy and Pipek not implemented.")
404 CASE (do_loc_l1_norm_sd)
405 cpabort("L1 norm and Pipek not implemented.")
406 CASE (do_loc_direct)
407 cpabort("Direct and Pipek not implemented.")
408 CASE (do_loc_none)
409 IF (output_unit > 0) WRITE (output_unit, '(A,I6,A)') " No MOS localization applied "
410 CASE DEFAULT
411 cpabort("Unknown localization method")
412 END SELECT
413
414 IF (output_unit > 0) WRITE (output_unit, '(A,I3,A,I6,A)') " Localization for spin ", ispin, &
415 " converged in ", sweeps, " iterations"
416
417 CALL centers_spreads_pipek(qs_loc_env, zij_fm_set, particle_set, ispin, &
418 print_loc_section)
419
420 DEALLOCATE (first_sgf, last_sgf, nsgf)
421
422 CALL cp_fm_release(opvec)
423 CALL cp_print_key_finished_output(output_unit, logger, print_loc_section, "PROGRAM_RUN_INFO")
424
425 CALL timestop(handle)
426
427 END SUBROUTINE optimize_loc_pipek
428
429! **************************************************************************************************
430!> \brief 2by2 rotation for the pipek operator
431!> in this case the z_ij numbers are reals
432!> \param zij_fm_set ...
433!> \param vectors ...
434!> \param sweeps ...
435!> \par History
436!> 05-2005 created
437!> \author MI
438! **************************************************************************************************
439 SUBROUTINE jacobi_rotation_pipek(zij_fm_set, vectors, sweeps)
440
441 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: zij_fm_set
442 TYPE(cp_fm_type), INTENT(IN) :: vectors
443 INTEGER :: sweeps
444
445 INTEGER :: iatom, istate, jstate, natom, nstate
446 REAL(kind=dp) :: aij, bij, ct, mii, mij, mjj, ratio, st, &
447 theta, tolerance
448 TYPE(cp_fm_type) :: rmat
449
450 CALL cp_fm_create(rmat, zij_fm_set(1, 1)%matrix_struct)
451 CALL cp_fm_set_all(rmat, 0.0_dp, 1.0_dp)
452
453 CALL cp_fm_get_info(rmat, nrow_global=nstate)
454 tolerance = 1.0e10_dp
455 sweeps = 0
456 natom = SIZE(zij_fm_set, 1)
457 ! do jacobi sweeps until converged
458 DO WHILE (tolerance >= 1.0e-4_dp)
459 sweeps = sweeps + 1
460 DO istate = 1, nstate
461 DO jstate = istate + 1, nstate
462 aij = 0.0_dp
463 bij = 0.0_dp
464 DO iatom = 1, natom
465 CALL cp_fm_get_element(zij_fm_set(iatom, 1), istate, istate, mii)
466 CALL cp_fm_get_element(zij_fm_set(iatom, 1), istate, jstate, mij)
467 CALL cp_fm_get_element(zij_fm_set(iatom, 1), jstate, jstate, mjj)
468 aij = aij + mij*(mii - mjj)
469 bij = bij + mij*mij - 0.25_dp*(mii - mjj)*(mii - mjj)
470 END DO
471 IF (abs(bij) > 1.e-10_dp) THEN
472 ratio = -aij/bij
473 theta = 0.25_dp*atan(ratio)
474 ELSE
475 bij = 0.0_dp
476 theta = 0.0_dp
477 END IF
478 ! Check max or min
479 ! To minimize the spread
480 IF (theta > pi*0.5_dp) THEN
481 theta = theta - pi*0.25_dp
482 ELSE IF (theta < -pi*0.5_dp) THEN
483 theta = theta + pi*0.25_dp
484 END IF
485
486 ct = cos(theta)
487 st = sin(theta)
488
489 CALL cp_fm_rot_cols(rmat, istate, jstate, ct, st)
490
491 DO iatom = 1, natom
492 CALL cp_fm_rot_cols(zij_fm_set(iatom, 1), istate, jstate, ct, st)
493 CALL cp_fm_rot_rows(zij_fm_set(iatom, 1), istate, jstate, ct, st)
494 END DO
495 END DO
496 END DO
497 CALL check_tolerance_real(zij_fm_set, tolerance)
498 END DO
499
500 CALL rotate_orbitals(rmat, vectors)
501 CALL cp_fm_release(rmat)
502
503 END SUBROUTINE jacobi_rotation_pipek
504
505! **************************************************************************************************
506!> \brief ...
507!> \param zij_fm_set ...
508!> \param tolerance ...
509!> \par History
510!> 04.2005 created [MI]
511!> \author MI
512! **************************************************************************************************
513 SUBROUTINE check_tolerance_real(zij_fm_set, tolerance)
514
515 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: zij_fm_set
516 REAL(dp), INTENT(OUT) :: tolerance
517
518 INTEGER :: iatom, istate, jstate, natom, &
519 ncol_local, nrow_global, nrow_local
520 INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
521 REAL(dp) :: grad_ij, zii, zij, zjj
522 REAL(dp), DIMENSION(:, :), POINTER :: diag
523 TYPE(cp_fm_type) :: force
524
525 CALL cp_fm_create(force, zij_fm_set(1, 1)%matrix_struct)
526 CALL cp_fm_set_all(force, 0._dp)
527
528 NULLIFY (diag, col_indices, row_indices)
529 natom = SIZE(zij_fm_set, 1)
530 CALL cp_fm_get_info(zij_fm_set(1, 1), nrow_local=nrow_local, &
531 ncol_local=ncol_local, nrow_global=nrow_global, &
532 row_indices=row_indices, col_indices=col_indices)
533 ALLOCATE (diag(nrow_global, natom))
534
535 DO iatom = 1, natom
536 DO istate = 1, nrow_global
537 CALL cp_fm_get_element(zij_fm_set(iatom, 1), istate, istate, diag(istate, iatom))
538 END DO
539 END DO
540
541 DO istate = 1, nrow_local
542 DO jstate = 1, ncol_local
543 grad_ij = 0.0_dp
544 DO iatom = 1, natom
545 zii = diag(row_indices(istate), iatom)
546 zjj = diag(col_indices(jstate), iatom)
547 zij = zij_fm_set(iatom, 1)%local_data(istate, jstate)
548 grad_ij = grad_ij + 4.0_dp*zij*(zjj - zii)
549 END DO
550 force%local_data(istate, jstate) = grad_ij
551 END DO
552 END DO
553
554 DEALLOCATE (diag)
555
556 CALL cp_fm_maxabsval(force, tolerance)
557 CALL cp_fm_release(force)
558
559 END SUBROUTINE check_tolerance_real
560! **************************************************************************************************
561!> \brief ...
562!> \param qs_loc_env ...
563!> \param zij ...
564!> \param nmoloc ...
565!> \param cell ...
566!> \param weights ...
567!> \param ispin ...
568!> \param print_loc_section ...
569!> \param only_initial_out ...
570!> \par History
571!> 04.2005 created [MI]
572!> \author MI
573! **************************************************************************************************
574 SUBROUTINE centers_spreads_berry(qs_loc_env, zij, nmoloc, cell, weights, ispin, &
575 print_loc_section, only_initial_out)
576 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
577 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: zij
578 INTEGER, INTENT(IN) :: nmoloc
579 TYPE(cell_type), POINTER :: cell
580 REAL(dp), DIMENSION(:) :: weights
581 INTEGER, INTENT(IN) :: ispin
582 TYPE(section_vals_type), POINTER :: print_loc_section
583 LOGICAL, INTENT(IN), OPTIONAL :: only_initial_out
584
585 CHARACTER(len=default_path_length) :: file_tmp, iter
586 COMPLEX(KIND=dp) :: z
587 INTEGER :: idir, istate, jdir, nstates, &
588 output_unit, unit_out_s
589 LOGICAL :: my_only_init
590 REAL(dp) :: avg_spread_ii, spread_i, spread_ii, &
591 sum_spread_i, sum_spread_ii
592 REAL(dp), DIMENSION(3) :: c, c2, cpbc
593 REAL(dp), DIMENSION(:, :), POINTER :: centers
594 REAL(kind=dp) :: imagpart, realpart
595 TYPE(cp_logger_type), POINTER :: logger
596 TYPE(section_vals_type), POINTER :: print_key
597
598 NULLIFY (centers, logger, print_key)
599 logger => cp_get_default_logger()
600 my_only_init = .false.
601 IF (PRESENT(only_initial_out)) my_only_init = only_initial_out
602
603 file_tmp = trim(qs_loc_env%tag_mo)//"_spreads_s"//trim(adjustl(cp_to_string(ispin)))
604 output_unit = cp_print_key_unit_nr(logger, print_loc_section, "PROGRAM_RUN_INFO", &
605 extension=".locInfo")
606 unit_out_s = cp_print_key_unit_nr(logger, print_loc_section, "WANNIER_SPREADS", &
607 middle_name=file_tmp, extension=".data")
608 iter = cp_iter_string(logger%iter_info)
609 IF (unit_out_s > 0 .AND. .NOT. my_only_init) WRITE (unit_out_s, '(i6,/,A)') nmoloc, trim(iter)
610
611 CALL cp_fm_get_info(zij(1, 1), nrow_global=nstates)
612 cpassert(nstates >= nmoloc)
613
614 centers => qs_loc_env%localized_wfn_control%centers_set(ispin)%array
615 cpassert(ASSOCIATED(centers))
616 cpassert(SIZE(centers, 2) == nmoloc)
617 sum_spread_i = 0.0_dp
618 sum_spread_ii = 0.0_dp
619 avg_spread_ii = 0.0_dp
620 DO istate = 1, nmoloc
621 c = 0.0_dp
622 c2 = 0.0_dp
623 spread_i = 0.0_dp
624 spread_ii = 0.0_dp
625 DO jdir = 1, SIZE(zij, 2)
626 CALL cp_fm_get_element(zij(1, jdir), istate, istate, realpart)
627 CALL cp_fm_get_element(zij(2, jdir), istate, istate, imagpart)
628 z = cmplx(realpart, imagpart, dp)
629 spread_i = spread_i - weights(jdir)* &
630 log(realpart*realpart + imagpart*imagpart)/twopi/twopi
631 spread_ii = spread_ii + weights(jdir)* &
632 (1.0_dp - (realpart*realpart + imagpart*imagpart))/twopi/twopi
633 IF (jdir < 4) THEN
634 DO idir = 1, 3
635 c(idir) = c(idir) + &
636 (cell%hmat(idir, jdir)/twopi)*aimag(log(z))
637 END DO
638 END IF
639 END DO
640 cpbc = pbc(c, cell)
641 centers(1:3, istate) = cpbc(1:3)
642 centers(4, istate) = spread_i
643 centers(5, istate) = spread_ii
644 sum_spread_i = sum_spread_i + centers(4, istate)
645 sum_spread_ii = sum_spread_ii + centers(5, istate)
646 IF (unit_out_s > 0 .AND. .NOT. my_only_init) WRITE (unit_out_s, '(I6,2F16.8)') istate, centers(4:5, istate)
647 END DO
648 avg_spread_ii = sum_spread_ii/real(nmoloc, kind=dp)
649
650 ! Print of wannier centers
651 print_key => section_vals_get_subs_vals(print_loc_section, "WANNIER_CENTERS")
652 IF (.NOT. my_only_init) CALL print_wannier_centers(qs_loc_env, print_key, centers, logger, ispin)
653
654 IF (output_unit > 0) THEN
655 WRITE (output_unit, '(T4, A, 2x, 2A26,/,T23, A28)') " Spread Functional ", "sum_in -w_i ln(|z_in|^2)", &
656 "sum_in w_i(1-|z_in|^2)", "sum_in w_i(1-|z_in|^2)/n"
657 IF (my_only_init) THEN
658 WRITE (output_unit, '(T4,A,T38,2F20.10,/,T38,F20.10)') " Initial Spread (Berry) : ", &
659 sum_spread_i, sum_spread_ii, avg_spread_ii
660 ELSE
661 WRITE (output_unit, '(T4,A,T38,2F20.10,/,T38,F20.10)') " Total Spread (Berry) : ", &
662 sum_spread_i, sum_spread_ii, avg_spread_ii
663 END IF
664 END IF
665
666 IF (unit_out_s > 0 .AND. .NOT. my_only_init) WRITE (unit_out_s, '(A,2F16.10)') " Total ", sum_spread_i, sum_spread_ii
667
668 CALL cp_print_key_finished_output(unit_out_s, logger, print_loc_section, "WANNIER_SPREADS")
669 CALL cp_print_key_finished_output(output_unit, logger, print_loc_section, "PROGRAM_RUN_INFO")
670
671 END SUBROUTINE centers_spreads_berry
672
673! **************************************************************************************************
674!> \brief define and print the centers and spread
675!> when the pipek operator is used
676!> \param qs_loc_env ...
677!> \param zij_fm_set matrix elements that define the populations on atoms
678!> \param particle_set ...
679!> \param ispin spin 1 or 2
680!> \param print_loc_section ...
681!> \par History
682!> 05.2005 created [MI]
683! **************************************************************************************************
684 SUBROUTINE centers_spreads_pipek(qs_loc_env, zij_fm_set, particle_set, ispin, &
685 print_loc_section)
686
687 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
688 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: zij_fm_set
689 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
690 INTEGER, INTENT(IN) :: ispin
691 TYPE(section_vals_type), POINTER :: print_loc_section
692
693 CHARACTER(len=default_path_length) :: file_tmp, iter
694 INTEGER :: iatom, istate, natom, nstate, unit_out_s
695 INTEGER, DIMENSION(:), POINTER :: atom_of_state
696 REAL(dp) :: r(3)
697 REAL(dp), ALLOCATABLE, DIMENSION(:) :: qii, ziimax
698 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: diag
699 REAL(dp), DIMENSION(:, :), POINTER :: centers
700 TYPE(cp_logger_type), POINTER :: logger
701 TYPE(section_vals_type), POINTER :: print_key
702
703 NULLIFY (centers, logger, print_key)
704 logger => cp_get_default_logger()
705
706 CALL cp_fm_get_info(zij_fm_set(1, 1), nrow_global=nstate)
707 natom = SIZE(zij_fm_set, 1)
708
709 centers => qs_loc_env%localized_wfn_control%centers_set(ispin)%array
710 cpassert(ASSOCIATED(centers))
711 cpassert(SIZE(centers, 2) == nstate)
712
713 file_tmp = trim(qs_loc_env%tag_mo)//"_spreads_s"//trim(adjustl(cp_to_string(ispin)))
714 unit_out_s = cp_print_key_unit_nr(logger, print_loc_section, "WANNIER_SPREADS", &
715 middle_name=file_tmp, extension=".data", log_filename=.false.)
716 iter = cp_iter_string(logger%iter_info)
717 IF (unit_out_s > 0) WRITE (unit_out_s, '(i6,/,A)') trim(iter)
718
719 ALLOCATE (atom_of_state(nstate))
720 atom_of_state = 0
721
722 ALLOCATE (diag(nstate, natom))
723 diag = 0.0_dp
724
725 DO iatom = 1, natom
726 DO istate = 1, nstate
727 CALL cp_fm_get_element(zij_fm_set(iatom, 1), istate, istate, diag(istate, iatom))
728 END DO
729 END DO
730
731 ALLOCATE (qii(nstate), ziimax(nstate))
732 ziimax = 0.0_dp
733 qii = 0.0_dp
734
735 DO iatom = 1, natom
736 DO istate = 1, nstate
737 qii(istate) = qii(istate) + diag(istate, iatom)*diag(istate, iatom)
738 IF (abs(diag(istate, iatom)) > ziimax(istate)) THEN
739 ziimax(istate) = abs(diag(istate, iatom))
740 atom_of_state(istate) = iatom
741 END IF
742 END DO
743 END DO
744
745 DO istate = 1, nstate
746 iatom = atom_of_state(istate)
747 r(1:3) = particle_set(iatom)%r(1:3)
748 centers(1:3, istate) = r(1:3)
749 centers(4, istate) = 1.0_dp/qii(istate)
750 IF (unit_out_s > 0) WRITE (unit_out_s, '(I6,F16.8)') istate, angstrom*centers(4, istate)
751 END DO
752
753 ! Print the wannier centers
754 print_key => section_vals_get_subs_vals(print_loc_section, "WANNIER_CENTERS")
755 CALL print_wannier_centers(qs_loc_env, print_key, centers, logger, ispin)
756
757 CALL cp_print_key_finished_output(unit_out_s, logger, print_loc_section, "WANNIER_SPREADS")
758
759 DEALLOCATE (qii, ziimax, atom_of_state, diag)
760
761 END SUBROUTINE centers_spreads_pipek
762
763! **************************************************************************************************
764!> \brief write the cube files for a set of selected states
765!> \param qs_env ...
766!> \param mo_coeff set mos from which the states to be printed are extracted
767!> \param nstates number of states to be printed
768!> \param state_list list of the indexes of the states to be printed
769!> \param centers centers and spread, all=0 if they hva not been calculated
770!> \param print_key ...
771!> \param root initial part of the cube file names
772!> \param ispin ...
773!> \param idir ...
774!> \param state0 ...
775!> \param file_position ...
776!> \par History
777!> 08.2005 created [MI]
778!> \author MI
779!> \note
780!> This routine should not be in this module
781! **************************************************************************************************
782 SUBROUTINE qs_print_cubes(qs_env, mo_coeff, nstates, state_list, centers, &
783 print_key, root, ispin, idir, state0, file_position)
784
785 TYPE(qs_environment_type), POINTER :: qs_env
786 TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
787 INTEGER, INTENT(IN) :: nstates
788 INTEGER, DIMENSION(:), POINTER :: state_list
789 REAL(dp), DIMENSION(:, :), POINTER :: centers
790 TYPE(section_vals_type), POINTER :: print_key
791 CHARACTER(LEN=*) :: root
792 INTEGER, INTENT(IN), OPTIONAL :: ispin, idir
793 INTEGER, OPTIONAL :: state0
794 CHARACTER(LEN=default_string_length), OPTIONAL :: file_position
795
796 CHARACTER(len=*), PARAMETER :: routinen = 'qs_print_cubes'
797 CHARACTER, DIMENSION(3), PARAMETER :: labels = (/'x', 'y', 'z'/)
798
799 CHARACTER :: label
800 CHARACTER(LEN=default_path_length) :: file_tmp, filename, my_pos
801 CHARACTER(LEN=default_string_length) :: title
802 INTEGER :: handle, ia, ie, istate, ivector, &
803 my_ispin, my_state0, unit_out_c
804 LOGICAL :: add_idir, add_spin, mpi_io
805 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
806 TYPE(cell_type), POINTER :: cell
807 TYPE(cp_logger_type), POINTER :: logger
808 TYPE(dft_control_type), POINTER :: dft_control
809 TYPE(particle_list_type), POINTER :: particles
810 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
811 TYPE(pw_c1d_gs_type) :: wf_g
812 TYPE(pw_env_type), POINTER :: pw_env
813 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
814 TYPE(pw_r3d_rs_type) :: wf_r
815 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
816 TYPE(qs_subsys_type), POINTER :: subsys
817
818 CALL timeset(routinen, handle)
819 NULLIFY (auxbas_pw_pool, pw_env, logger)
820 logger => cp_get_default_logger()
821
822 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
823 CALL qs_subsys_get(subsys, particles=particles)
824
825 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
826
827 CALL auxbas_pw_pool%create_pw(wf_r)
828 CALL auxbas_pw_pool%create_pw(wf_g)
829
830 my_state0 = 0
831 IF (PRESENT(state0)) my_state0 = state0
832
833 add_spin = .false.
834 my_ispin = 1
835 IF (PRESENT(ispin)) THEN
836 add_spin = .true.
837 my_ispin = ispin
838 END IF
839 add_idir = .false.
840 IF (PRESENT(idir)) THEN
841 add_idir = .true.
842 label = labels(idir)
843 END IF
844
845 my_pos = "REWIND"
846 IF (PRESENT(file_position)) THEN
847 my_pos = file_position
848 END IF
849
850 DO istate = 1, nstates
851 ivector = state_list(istate) - my_state0
852 CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, cell=cell, &
853 dft_control=dft_control, particle_set=particle_set, pw_env=pw_env)
854
855 CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, &
856 qs_kind_set, cell, dft_control, particle_set, pw_env)
857
858 ! Formatting the middle part of the name
859 ivector = state_list(istate)
860 CALL xstring(root, ia, ie)
861 IF (add_idir) THEN
862 filename = root(ia:ie)//"_"//label//"_w"//trim(adjustl(cp_to_string(ivector)))
863 ELSE
864 filename = root(ia:ie)//"_w"//trim(adjustl(cp_to_string(ivector)))
865 END IF
866 IF (add_spin) THEN
867 file_tmp = filename
868 CALL xstring(file_tmp, ia, ie)
869 filename = file_tmp(ia:ie)//"_s"//trim(adjustl(cp_to_string(ispin)))
870 END IF
871
872 ! Using the print_key tools to open the file with the proper name
873 mpi_io = .true.
874 unit_out_c = cp_print_key_unit_nr(logger, print_key, "", middle_name=filename, &
875 extension=".cube", file_position=my_pos, log_filename=.false., &
876 mpi_io=mpi_io)
877 IF (SIZE(centers, 1) == 6) THEN
878 WRITE (title, '(A7,I5.5,A2,I1.1,A1,6F10.4)') "WFN ", ivector, "_s", my_ispin, " ", &
879 centers(1:3, istate)*angstrom, centers(4:6, istate)*angstrom
880 ELSE
881 WRITE (title, '(A7,I5.5,A2,I1.1,A1,3F10.4)') "WFN ", ivector, "_s", my_ispin, " ", &
882 centers(1:3, istate)*angstrom
883 END IF
884 CALL cp_pw_to_cube(wf_r, unit_out_c, title, &
885 particles=particles, &
886 stride=section_get_ivals(print_key, "STRIDE"), mpi_io=mpi_io)
887 CALL cp_print_key_finished_output(unit_out_c, logger, print_key, "", mpi_io=mpi_io)
888 END DO
889
890 CALL auxbas_pw_pool%give_back_pw(wf_r)
891 CALL auxbas_pw_pool%give_back_pw(wf_g)
892 CALL timestop(handle)
893 END SUBROUTINE qs_print_cubes
894
895! **************************************************************************************************
896!> \brief Prints wannier centers
897!> \param qs_loc_env ...
898!> \param print_key ...
899!> \param center ...
900!> \param logger ...
901!> \param ispin ...
902! **************************************************************************************************
903 SUBROUTINE print_wannier_centers(qs_loc_env, print_key, center, logger, ispin)
904 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
905 TYPE(section_vals_type), POINTER :: print_key
906 REAL(kind=dp), INTENT(IN) :: center(:, :)
907 TYPE(cp_logger_type), POINTER :: logger
908 INTEGER, INTENT(IN) :: ispin
909
910 CHARACTER(default_string_length) :: iter, unit_str
911 CHARACTER(LEN=default_string_length) :: my_ext, my_form
912 INTEGER :: iunit, l, nstates
913 LOGICAL :: first_time, init_traj
914 REAL(kind=dp) :: unit_conv
915
916 nstates = SIZE(center, 2)
917 my_form = "formatted"
918 my_ext = ".data"
919 IF (btest(cp_print_key_should_output(logger%iter_info, print_key, first_time=first_time) &
920 , cp_p_file)) THEN
921 ! Find out if we want to print IONS+CENTERS or ONLY CENTERS..
922 IF (btest(cp_print_key_should_output(logger%iter_info, print_key, "/IONS+CENTERS") &
923 , cp_p_file)) THEN
924 CALL get_output_format(print_key, my_form=my_form, my_ext=my_ext)
925 END IF
926 IF (first_time .OR. (.NOT. qs_loc_env%first_time)) THEN
927 iunit = cp_print_key_unit_nr(logger, print_key, "", extension=my_ext, file_form=my_form, &
928 middle_name=trim(qs_loc_env%tag_mo)//"_centers_s"//trim(adjustl(cp_to_string(ispin))), &
929 log_filename=.false., on_file=.true., is_new_file=init_traj)
930 IF (iunit > 0) THEN
931 ! Gather units of measure for output (if available)
932 CALL section_vals_val_get(print_key, "UNIT", c_val=unit_str)
933 unit_conv = cp_unit_from_cp2k(1.0_dp, trim(unit_str))
934
935 IF (btest(cp_print_key_should_output(logger%iter_info, print_key, "/IONS+CENTERS"), cp_p_file)) THEN
936 ! Different possible formats
937 CALL print_wannier_traj(qs_loc_env, print_key, center, iunit, init_traj, unit_conv)
938 ELSE
939 ! Default print format
940 iter = cp_iter_string(logger%iter_info)
941 WRITE (iunit, '(i6,/,a)') nstates, trim(iter)
942 DO l = 1, nstates
943 WRITE (iunit, '(A,4F16.8)') "X", unit_conv*center(1:4, l)
944 END DO
945 END IF
946 END IF
947 CALL cp_print_key_finished_output(iunit, logger, print_key, on_file=.true.)
948 END IF
949 END IF
950 END SUBROUTINE print_wannier_centers
951
952! **************************************************************************************************
953!> \brief computes spread and centers
954!> \param qs_loc_env ...
955!> \param print_key ...
956!> \param center ...
957!> \param iunit ...
958!> \param init_traj ...
959!> \param unit_conv ...
960! **************************************************************************************************
961 SUBROUTINE print_wannier_traj(qs_loc_env, print_key, center, iunit, init_traj, unit_conv)
962 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
963 TYPE(section_vals_type), POINTER :: print_key
964 REAL(kind=dp), INTENT(IN) :: center(:, :)
965 INTEGER, INTENT(IN) :: iunit
966 LOGICAL, INTENT(IN) :: init_traj
967 REAL(kind=dp), INTENT(IN) :: unit_conv
968
969 CHARACTER(len=default_string_length) :: iter, remark1, remark2, title
970 INTEGER :: i, iskip, natom, ntot, outformat
971 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
972 TYPE(atomic_kind_type), POINTER :: atomic_kind
973 TYPE(cp_logger_type), POINTER :: logger
974 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
975
976 NULLIFY (particle_set, atomic_kind_set, atomic_kind, logger)
977 logger => cp_get_default_logger()
978 natom = SIZE(qs_loc_env%particle_set)
979 ntot = natom + SIZE(center, 2)
980 CALL allocate_particle_set(particle_set, ntot)
981 ALLOCATE (atomic_kind_set(1))
982 atomic_kind => atomic_kind_set(1)
983 CALL set_atomic_kind(atomic_kind=atomic_kind, kind_number=0, &
984 name="X", element_symbol="X", mass=0.0_dp)
985 ! Particles
986 DO i = 1, natom
987 particle_set(i)%atomic_kind => qs_loc_env%particle_set(i)%atomic_kind
988 particle_set(i)%r = pbc(qs_loc_env%particle_set(i)%r, qs_loc_env%cell)
989 END DO
990 ! Wannier Centers
991 DO i = natom + 1, ntot
992 particle_set(i)%atomic_kind => atomic_kind
993 particle_set(i)%r = pbc(center(1:3, i - natom), qs_loc_env%cell)
994 END DO
995 ! Dump the structure
996 CALL section_vals_val_get(print_key, "FORMAT", i_val=outformat)
997
998 ! Header file
999 SELECT CASE (outformat)
1000 CASE (dump_dcd, dump_dcd_aligned_cell)
1001 IF (init_traj) THEN
1002 !Lets write the header for the coordinate dcd
1003 ! Note (TL) : even the new DCD format is unfortunately too poor
1004 ! for our capabilities.. for example here the printing
1005 ! of the geometry could be nested inside several iteration
1006 ! levels.. this cannot be exactly reproduce with DCD.
1007 ! Just as a compromise let's pick-up the value of the MD iteration
1008 ! level. In any case this is not any sensible information for the standard..
1009 iskip = section_get_ival(print_key, "EACH%MD")
1010 WRITE (iunit) "CORD", 0, -1, iskip, &
1011 0, 0, 0, 0, 0, 0, real(0, kind=sp), 1, 0, 0, 0, 0, 0, 0, 0, 0, 24
1012 remark1 = "REMARK FILETYPE CORD DCD GENERATED BY CP2K"
1013 remark2 = "REMARK Support new DCD format with cell information"
1014 WRITE (iunit) 2, remark1, remark2
1015 WRITE (iunit) ntot
1016 CALL m_flush(iunit)
1017 END IF
1018 CASE (dump_xmol)
1019 iter = cp_iter_string(logger%iter_info)
1020 WRITE (unit=title, fmt="(A)") " Particles+Wannier centers. Iteration:"//trim(iter)
1021 CASE DEFAULT
1022 title = ""
1023 END SELECT
1024 CALL write_particle_coordinates(particle_set, iunit, outformat, "POS", title, qs_loc_env%cell, &
1025 unit_conv=unit_conv)
1026 CALL m_flush(iunit)
1027 CALL deallocate_particle_set(particle_set)
1028 CALL deallocate_atomic_kind_set(atomic_kind_set)
1029 END SUBROUTINE print_wannier_traj
1030
1031! **************************************************************************************************
1032!> \brief Compute the second moments of the centers using the local (non-periodic) pos operators
1033!> \param qs_env ...
1034!> \param qs_loc_env ...
1035!> \param print_loc_section ...
1036!> \param ispin ...
1037!> \par History
1038!> 07.2020 created [H. Elgabarty]
1039!> \author Hossam Elgabarty
1040! **************************************************************************************************
1041 SUBROUTINE centers_second_moments_loc(qs_env, qs_loc_env, print_loc_section, ispin)
1042
1043 ! I might not actually need the qs_env
1044 TYPE(qs_environment_type), POINTER :: qs_env
1045 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
1046 TYPE(section_vals_type), POINTER :: print_loc_section
1047 INTEGER, INTENT(IN) :: ispin
1048
1049 INTEGER, PARAMETER :: norder = 2
1050 LOGICAL, PARAMETER :: debug_this_subroutine = .false.
1051
1052 CHARACTER(len=default_path_length) :: file_tmp
1053 INTEGER :: imoment, istate, ncol_global, nm, &
1054 nmoloc, nrow_global, output_unit, &
1055 output_unit_sm
1056 REAL(dp), DIMENSION(:, :), POINTER :: centers
1057 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: moment_set
1058 REAL(kind=dp), DIMENSION(3) :: rcc
1059 REAL(kind=dp), DIMENSION(6) :: cov
1060 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1061 TYPE(cp_fm_type) :: momv, mvector, omvector
1062 TYPE(cp_fm_type), DIMENSION(:), POINTER :: moloc_coeff
1063 TYPE(cp_fm_type), POINTER :: mo_localized
1064 TYPE(cp_logger_type), POINTER :: logger
1065 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, moments
1066 TYPE(mp_para_env_type), POINTER :: para_env
1067
1068 logger => cp_get_default_logger()
1069
1070 output_unit = cp_print_key_unit_nr(logger, print_loc_section, "PROGRAM_RUN_INFO", &
1071 extension=".locInfo")
1072
1073 IF (output_unit > 0) THEN
1074 WRITE (output_unit, '(/,T2,A)') &
1075 '!-----------------------------------------------------------------------------!'
1076 WRITE (output_unit, '(T12,A)') "Computing second moments of Wannier functions..."
1077 WRITE (output_unit, '(T2,A)') &
1078 '!-----------------------------------------------------------------------------!'
1079 END IF
1080
1081 file_tmp = "_r_loc_cov_matrix_"//trim(adjustl(cp_to_string(ispin)))
1082 output_unit_sm = cp_print_key_unit_nr(logger, print_loc_section, "WANNIER_SPREADS", &
1083 middle_name=file_tmp, extension=".data")
1084
1085 CALL get_qs_loc_env(qs_loc_env=qs_loc_env, moloc_coeff=moloc_coeff)
1086 centers => qs_loc_env%localized_wfn_control%centers_set(ispin)%array
1087
1088 CALL get_qs_env(qs_env, matrix_s=matrix_s)
1089
1090 nm = ncoset(norder) - 1
1091
1092 !CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, cell=cell)
1093 !particle_set => qs_loc_env%particle_set
1094 para_env => qs_loc_env%para_env
1095
1096 CALL cp_fm_get_info(moloc_coeff(ispin), ncol_global=nmoloc)
1097 ALLOCATE (moment_set(nm, nmoloc))
1098 moment_set = 0.0_dp
1099
1100 mo_localized => moloc_coeff(ispin)
1101
1102 DO istate = 1, nmoloc
1103 rcc = centers(1:3, istate)
1104 !rcc = 0.0_dp
1105
1106 ALLOCATE (moments(nm))
1107 DO imoment = 1, nm
1108 ALLOCATE (moments(imoment)%matrix)
1109 CALL dbcsr_copy(moments(imoment)%matrix, matrix_s(ispin)%matrix, 'MOM MAT')
1110 CALL dbcsr_set(moments(imoment)%matrix, 0.0_dp)
1111 END DO
1112 !
1113
1114 CALL build_local_moment_matrix(qs_env, moments, norder, rcc)
1115
1116 CALL cp_fm_get_info(mo_localized, ncol_global=ncol_global, nrow_global=nrow_global)
1117 CALL cp_fm_struct_create(fm_struct, nrow_global=nrow_global, ncol_global=1, &
1118 para_env=mo_localized%matrix_struct%para_env, &
1119 context=mo_localized%matrix_struct%context)
1120 CALL cp_fm_create(mvector, fm_struct, name="mvector")
1121 CALL cp_fm_create(omvector, fm_struct, name="omvector")
1122 CALL cp_fm_create(momv, fm_struct, name="omvector")
1123 CALL cp_fm_struct_release(fm_struct)
1124
1125 !cp_fm_to_fm_columns(msource, mtarget, ncol, source_start,target_start)
1126 CALL cp_fm_to_fm(mo_localized, mvector, 1, istate, 1)
1127
1128 DO imoment = 1, nm
1129 CALL cp_dbcsr_sm_fm_multiply(moments(imoment)%matrix, mvector, omvector, 1)
1130 CALL cp_fm_schur_product(mvector, omvector, momv)
1131 !moment_set(imoment, istate) = moment_set(imoment, istate) + SUM(momv%local_data)
1132 moment_set(imoment, istate) = sum(momv%local_data)
1133 END DO
1134 !
1135 CALL cp_fm_release(mvector)
1136 CALL cp_fm_release(omvector)
1137 CALL cp_fm_release(momv)
1138
1139 DO imoment = 1, nm
1140 CALL dbcsr_deallocate_matrix(moments(imoment)%matrix)
1141 END DO
1142 DEALLOCATE (moments)
1143 END DO
1144
1145 CALL para_env%sum(moment_set)
1146
1147 IF (output_unit_sm > 0) THEN
1148 WRITE (unit=output_unit_sm, fmt='(A,T13,A,I1)') "#", &
1149 "SECOND MOMENTS OF WANNIER CENTERS FOR SPIN ", ispin
1150 WRITE (unit=output_unit_sm, fmt='(A,T29,A2,5(14x,A2))') "#", "XX", "XY", "XZ", "YY", "YZ", "ZZ"
1151 DO istate = 1, nmoloc
1152 cov = 0.0_dp
1153 cov(1) = moment_set(4, istate) - moment_set(1, istate)*moment_set(1, istate)
1154 cov(2) = moment_set(5, istate) - moment_set(1, istate)*moment_set(2, istate)
1155 cov(3) = moment_set(6, istate) - moment_set(1, istate)*moment_set(3, istate)
1156 cov(4) = moment_set(7, istate) - moment_set(2, istate)*moment_set(2, istate)
1157 cov(5) = moment_set(8, istate) - moment_set(2, istate)*moment_set(3, istate)
1158 cov(6) = moment_set(9, istate) - moment_set(3, istate)*moment_set(3, istate)
1159 WRITE (unit=output_unit_sm, fmt='(T4,A,I6,6(T20,6F16.8))') "Center:", istate, cov(1:6)
1160 IF (debug_this_subroutine) THEN
1161 WRITE (unit=output_unit_sm, fmt='(T4,A,I5,9(T20,9F12.6))') "Center:", istate, moment_set(1:, istate)
1162 END IF
1163 END DO
1164 END IF
1165 CALL cp_print_key_finished_output(output_unit_sm, logger, print_loc_section, "WANNIER_SPREADS")
1166 CALL cp_print_key_finished_output(output_unit, logger, print_loc_section, "PROGRAM_RUN_INFO")
1167
1168 DEALLOCATE (moment_set)
1169
1170 END SUBROUTINE centers_second_moments_loc
1171
1172! **************************************************************************************************
1173!> \brief Compute the second moments of the centers using a periodic quadrupole operator
1174!> \brief c.f. Wheeler et al. PRB 100 245135 2019, and Kang et al. PRB 100 245134 2019
1175!> \brief The calculation is based on a Taylor expansion of the exp(i k_i r_i r_j k_j) operator to
1176!> \brief to first order in the cosine and the sine parts
1177!> \param qs_env ...
1178!> \param qs_loc_env ...
1179!> \param print_loc_section ...
1180!> \param ispin ...
1181!> \par History
1182!> 08.2020 created [H. Elgabarty]
1183!> \author Hossam Elgabarty
1184! **************************************************************************************************
1185 SUBROUTINE centers_second_moments_berry(qs_env, qs_loc_env, print_loc_section, ispin)
1186
1187 TYPE(qs_environment_type), POINTER :: qs_env
1188 TYPE(qs_loc_env_type), POINTER :: qs_loc_env
1189 TYPE(section_vals_type), POINTER :: print_loc_section
1190 INTEGER, INTENT(IN) :: ispin
1191
1192 INTEGER, PARAMETER :: taylor_order = 1
1193 LOGICAL, PARAMETER :: debug_this_subroutine = .false.
1194
1195 CHARACTER(len=default_path_length) :: file_tmp
1196 COMPLEX(KIND=dp) :: z
1197 INTEGER :: icov, imoment, istate, ncol_global, nm, &
1198 nmoloc, norder, nrow_global, &
1199 output_unit, output_unit_sm
1200 REAL(dp), DIMENSION(:, :), POINTER :: centers
1201 REAL(kind=dp) :: imagpart, lx, ly, lz, realpart
1202 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: moment_set
1203 REAL(kind=dp), DIMENSION(3) :: rcc
1204 REAL(kind=dp), DIMENSION(6) :: cov
1205 TYPE(cell_type), POINTER :: cell
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! two pointers, one to each spin channel's coeff. matrix (nao x nmoloc)
1215
1216 logger => cp_get_default_logger()
1217
1218 output_unit = cp_print_key_unit_nr(logger, print_loc_section, "PROGRAM_RUN_INFO", &
1219 extension=".locInfo")
1220
1221 IF (output_unit > 0) THEN
1222 WRITE (output_unit, '(/,T2,A)') &
1223 '!-----------------------------------------------------------------------------!'
1224 WRITE (output_unit, '(T12,A)') "Computing second moments of Wannier functions..."
1225 WRITE (output_unit, '(T2,A)') &
1226 '!-----------------------------------------------------------------------------!'
1227 END IF
1228
1229 file_tmp = "_r_berry_cov_matrix_"//trim(adjustl(cp_to_string(ispin)))
1230 output_unit_sm = cp_print_key_unit_nr(logger, print_loc_section, "WANNIER_SPREADS", &
1231 middle_name=file_tmp, extension=".data")
1232
1233 norder = 2*(2*taylor_order + 1)
1234 nm = (6 + 11*norder + 6*norder**2 + norder**3)/6 - 1
1235
1236 NULLIFY (cell)
1237 CALL get_qs_loc_env(qs_loc_env=qs_loc_env, moloc_coeff=moloc_coeff, cell=cell)
1238 lx = cell%hmat(1, 1)
1239 ly = cell%hmat(2, 2)
1240 lz = cell%hmat(3, 3)
1241
1242 centers => qs_loc_env%localized_wfn_control%centers_set(ispin)%array
1243
1244 para_env => qs_loc_env%para_env
1245
1246 CALL get_qs_env(qs_env, matrix_s=matrix_s)
1247
1248 CALL cp_fm_get_info(moloc_coeff(ispin), ncol_global=nmoloc)
1249
1250 ALLOCATE (moment_set(nm, nmoloc))
1251 moment_set = 0.0_dp
1252
1253 mo_localized => moloc_coeff(ispin)
1254
1255 DO istate = 1, nmoloc
1256 rcc = centers(1:3, istate)
1257 !rcc = 0.0_dp
1258
1259 ALLOCATE (moments(nm))
1260 DO imoment = 1, nm
1261 ALLOCATE (moments(imoment)%matrix)
1262 CALL dbcsr_copy(moments(imoment)%matrix, matrix_s(ispin)%matrix, 'MOM MAT')
1263 CALL dbcsr_set(moments(imoment)%matrix, 0.0_dp)
1264 END DO
1265 !
1266
1267 CALL build_local_moment_matrix(qs_env, moments, norder, rcc)
1268
1269 CALL cp_fm_get_info(mo_localized, ncol_global=ncol_global, nrow_global=nrow_global)
1270 CALL cp_fm_struct_create(fm_struct, nrow_global=nrow_global, ncol_global=1, &
1271 para_env=mo_localized%matrix_struct%para_env, &
1272 context=mo_localized%matrix_struct%context)
1273 CALL cp_fm_create(mvector, fm_struct, name="mvector")
1274 CALL cp_fm_create(omvector, fm_struct, name="omvector")
1275 CALL cp_fm_create(momv, fm_struct, name="omvector")
1276 CALL cp_fm_struct_release(fm_struct)
1277
1278 ! cp_fm_to_fm_columns(msource, mtarget, ncol, source_start,target_start)
1279 CALL cp_fm_to_fm(mo_localized, mvector, 1, istate, 1)
1280
1281 DO imoment = 1, nm
1282 CALL cp_dbcsr_sm_fm_multiply(moments(imoment)%matrix, mvector, omvector, 1)
1283 CALL cp_fm_schur_product(mvector, omvector, momv)
1284 moment_set(imoment, istate) = sum(momv%local_data)
1285 END DO
1286 !
1287 CALL cp_fm_release(mvector)
1288 CALL cp_fm_release(omvector)
1289 CALL cp_fm_release(momv)
1290
1291 DO imoment = 1, nm
1292 CALL dbcsr_deallocate_matrix(moments(imoment)%matrix)
1293 END DO
1294 DEALLOCATE (moments)
1295 END DO
1296
1297 CALL para_env%sum(moment_set)
1298
1299 IF (output_unit_sm > 0) THEN
1300 WRITE (unit=output_unit_sm, fmt='(A,T13,A,I1)') "#", &
1301 "SECOND MOMENTS OF WANNIER CENTERS FOR SPIN ", ispin
1302 WRITE (unit=output_unit_sm, fmt='(A,T29,A2,5(14x,A2))') "#", "XX", "XY", "XZ", "YY", "YZ", "ZZ"
1303 DO istate = 1, nmoloc
1304 cov = 0.0_dp
1305 DO icov = 1, 6
1306 realpart = 0.0_dp
1307 imagpart = 0.0_dp
1308 z = cmplx(realpart, imagpart, dp)
1309 SELECT CASE (icov)
1310
1311 !! XX
1312 CASE (1)
1313 realpart = 1.0 - 0.5*twopi*twopi/lx/lx/lx/lx &
1314 *moment_set(20, istate)
1315 imagpart = twopi/lx/lx*moment_set(4, istate) &
1316 - twopi*twopi*twopi/lx/lx/lx/lx/lx/lx/6.0*moment_set(56, istate)
1317
1318 ! third order
1319 !realpart = realpart + twopi*twopi*twopi*twopi/Lx/Lx/Lx/Lx/Lx/Lx/Lx/Lx/24.0 * moment_set(120, istate)
1320 !imagpart = imagpart + twopi*twopi*twopi*twopi*twopi/Lx/Lx/Lx/Lx/Lx/Lx/Lx/Lx/Lx/Lx/120 &
1321 ! * moment_set(220, istate)
1322
1323 z = cmplx(realpart, imagpart, dp)
1324 cov(1) = lx*lx/twopi*aimag(log(z)) - lx*lx/twopi/twopi*moment_set(1, istate)*moment_set(1, istate)
1325
1326 !! XY
1327 CASE (2)
1328 realpart = 1.0 - 0.5*twopi*twopi/lx/ly/lx/ly &
1329 *moment_set(23, istate)
1330 imagpart = twopi/lx/ly*moment_set(5, istate) &
1331 - twopi*twopi*twopi/lx/lx/lx/ly/ly/ly/6.0*moment_set(62, istate)
1332
1333 ! third order
1334 !realpart = realpart + twopi*twopi*twopi*twopi/Lx/Lx/Lx/Lx/Ly/Ly/Ly/Ly/24.0 * moment_set(130, istate)
1335 !imagpart = imagpart + twopi*twopi*twopi*twopi*twopi/Lx/Lx/Lx/Lx/Lx/Ly/Ly/Ly/Ly/Ly/120 &
1336 ! * moment_set(235, istate)
1337
1338 z = cmplx(realpart, imagpart, dp)
1339 cov(2) = lx*ly/twopi*aimag(log(z)) - lx*ly/twopi/twopi*moment_set(1, istate)*moment_set(2, istate)
1340
1341 !! XZ
1342 CASE (3)
1343 realpart = 1.0 - 0.5*twopi*twopi/lx/lz/lx/lz &
1344 *moment_set(25, istate)
1345 imagpart = twopi/lx/lz*moment_set(6, istate) &
1346 - twopi*twopi*twopi/lx/lx/lx/lz/lz/lz/6.0*moment_set(65, istate)
1347
1348 ! third order
1349 !realpart = realpart + twopi*twopi*twopi*twopi/Lx/Lx/Lx/Lx/Lz/Lz/Lz/Lz/24.0 * moment_set(134, istate)
1350 !imagpart = imagpart + twopi*twopi*twopi*twopi*twopi/Lx/Lx/Lx/Lx/Lx/Ly/Ly/Ly/Ly/Ly/120 &
1351 ! * moment_set(240, istate)
1352
1353 z = cmplx(realpart, imagpart, dp)
1354 cov(3) = lx*lz/twopi*aimag(log(z)) - lx*lz/twopi/twopi*moment_set(1, istate)*moment_set(3, istate)
1355
1356 !! YY
1357 CASE (4)
1358 realpart = 1.0 - 0.5*twopi*twopi/ly/ly/ly/ly &
1359 *moment_set(30, istate)
1360 imagpart = twopi/ly/ly*moment_set(7, istate) &
1361 - twopi*twopi*twopi/ly/ly/ly/ly/ly/ly/6.0*moment_set(77, istate)
1362
1363 ! third order
1364 !realpart = realpart + twopi*twopi*twopi*twopi/Ly/Ly/Ly/Ly/Ly/Ly/Ly/Ly/24.0 * moment_set(156, istate)
1365 !imagpart = imagpart + twopi*twopi*twopi*twopi*twopi/Ly/Ly/Ly/Ly/Ly/Ly/Ly/Ly/Ly/Ly/120 &
1366 ! * moment_set(275, istate)
1367
1368 z = cmplx(realpart, imagpart, dp)
1369 cov(4) = ly*ly/twopi*aimag(log(z)) - ly*ly/twopi/twopi*moment_set(2, istate)*moment_set(2, istate)
1370
1371 !! YZ
1372 CASE (5)
1373 realpart = 1.0 - 0.5*twopi*twopi/ly/lz/ly/lz &
1374 *moment_set(32, istate)
1375 imagpart = twopi/ly/lz*moment_set(8, istate) &
1376 - twopi*twopi*twopi/ly/ly/ly/lz/lz/lz/6.0*moment_set(80, istate)
1377
1378 ! third order
1379 !realpart = realpart + twopi*twopi*twopi*twopi/Lz/Lz/Lz/Lz/Ly/Ly/Ly/Ly/24.0 * moment_set(160, istate)
1380 !imagpart = imagpart + twopi*twopi*twopi*twopi*twopi/Lz/Lz/Lz/Lz/Lz/Ly/Ly/Ly/Ly/Ly/120 &
1381 ! * moment_set(280, istate)
1382
1383 z = cmplx(realpart, imagpart, dp)
1384 cov(5) = ly*lz/twopi*aimag(log(z)) - ly*lz/twopi/twopi*moment_set(2, istate)*moment_set(3, istate)
1385
1386 !! ZZ
1387 CASE (6)
1388 realpart = 1.0 - 0.5*twopi*twopi/lz/lz/lz/lz &
1389 *moment_set(34, istate)
1390 imagpart = twopi/lz/lz*moment_set(9, istate) &
1391 - twopi*twopi*twopi/lz/lz/lz/lz/lz/lz/6.0*moment_set(83, istate)
1392
1393 ! third order
1394 !realpart = realpart + twopi*twopi*twopi*twopi/Lz/Lz/Lz/Lz/Lz/Lz/Lz/Lz/24.0 * moment_set(164, istate)
1395 !imagpart = imagpart + twopi*twopi*twopi*twopi*twopi/Lz/Lz/Lz/Lz/Lz/Lz/Lz/Lz/Lz/Lz/120 &
1396 ! * moment_set(285, istate)
1397
1398 z = cmplx(realpart, imagpart, dp)
1399 cov(6) = lz*lz/twopi*aimag(log(z)) - lz*lz/twopi/twopi*moment_set(3, istate)*moment_set(3, istate)
1400
1401 END SELECT
1402 END DO
1403 WRITE (unit=output_unit_sm, fmt='(T4,A,I6,6(T20,6F16.8))') "Center:", istate, cov(1:6)
1404 IF (debug_this_subroutine) THEN
1405 WRITE (unit=output_unit_sm, fmt='(T4,A,I5,9(T20,9F12.6))') "Center:", istate, moment_set(1:, istate)
1406 END IF
1407 END DO
1408 END IF
1409 CALL cp_print_key_finished_output(output_unit_sm, logger, print_loc_section, "WANNIER_SPREADS")
1410 CALL cp_print_key_finished_output(output_unit, logger, print_loc_section, "PROGRAM_RUN_INFO")
1411
1412 DEALLOCATE (moment_set)
1413
1414 END SUBROUTINE centers_second_moments_berry
1415
1416END MODULE qs_loc_methods
cell_types::pbc
Definition cell_types.F:92
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
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_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:744
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:208
cp_fm_basic_linalg
basic linear algebra operations for full matrices
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_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:2864
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:2906
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:728
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:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:320
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1016
cp_fm_types::cp_fm_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:643
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:1064
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:535
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:167
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_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:803
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:1013
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:452
input_constants::do_loc_l1_norm_sd
integer, parameter, public do_loc_l1_norm_sd
Definition input_constants.F:452
input_constants::do_loc_none
integer, parameter, public do_loc_none
Definition input_constants.F:452
input_constants::dump_xmol
integer, parameter, public dump_xmol
Definition input_constants.F:375
input_constants::do_loc_scdm
integer, parameter, public do_loc_scdm
Definition input_constants.F:452
input_constants::do_loc_crazy
integer, parameter, public do_loc_crazy
Definition input_constants.F:452
input_constants::do_loc_gapo
integer, parameter, public do_loc_gapo
Definition input_constants.F:452
input_constants::dump_dcd_aligned_cell
integer, parameter, public dump_dcd_aligned_cell
Definition input_constants.F:375
input_constants::dump_dcd
integer, parameter, public dump_dcd
Definition input_constants.F:375
input_constants::do_loc_direct
integer, parameter, public do_loc_direct
Definition input_constants.F:452
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:989
input_section_types::section_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:973
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:724
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
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:106
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, external_vector)
maps a given wavefunction on the grid
Definition qs_collocate_density.F:2860
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_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:320
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:1186
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:1042
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:576
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:784
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:440
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:94
qs_localization_methods::rotate_orbitals
subroutine, public rotate_orbitals(rmat, vectors)
...
Definition qs_localization_methods.F:1397
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:299
qs_localization_methods::zij_matrix
subroutine, public zij_matrix(vectors, op_sm_set, zij_fm_set)
...
Definition qs_localization_methods.F:2992
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:1783
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:1585
qs_localization_methods::scdm_qrfact
subroutine, public scdm_qrfact(vectors)
...
Definition qs_localization_methods.F:3029
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:594
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:141
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:558
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:3381
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:559
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:116
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_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:215
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