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iao_analysis.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Calculate intrinsic atomic orbitals and analyze wavefunctions
10!> \par History
11!> 03.2023 created [JGH]
12!> \author JGH
13! **************************************************************************************************
14MODULE iao_analysis
15 USE ai_contraction, ONLY: block_add,&
16 contraction
17 USE ai_overlap, ONLY: overlap_ab
18 USE atomic_charges, ONLY: print_atomic_charges
19 USE atomic_kind_types, ONLY: atomic_kind_type,&
20 get_atomic_kind
21 USE auto_basis, ONLY: create_oce_basis
22 USE basis_set_types, ONLY: deallocate_gto_basis_set,&
23 get_gto_basis_set,&
24 gto_basis_set_p_type,&
25 gto_basis_set_type,&
26 init_orb_basis_set
27 USE bibliography, ONLY: knizia2013,&
28 cite_reference
29 USE cell_types, ONLY: cell_type,&
30 pbc
31 USE cp_array_utils, ONLY: cp_2d_r_p_type
32 USE cp_control_types, ONLY: dft_control_type
33 USE cp_dbcsr_api, ONLY: &
34 dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_get_block_p, dbcsr_get_info, &
35 dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
36 dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_p_type, dbcsr_release, &
37 dbcsr_replicate_all, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry
38 USE cp_dbcsr_contrib, ONLY: dbcsr_reserve_diag_blocks,&
39 dbcsr_trace
40 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
41 copy_fm_to_dbcsr,&
42 cp_dbcsr_plus_fm_fm_t,&
43 cp_dbcsr_sm_fm_multiply,&
44 dbcsr_deallocate_matrix_set
45 USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
46 cp_fm_geadd,&
47 cp_fm_invert,&
48 cp_fm_rot_cols,&
49 cp_fm_rot_rows
50 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
51 cp_fm_struct_release,&
52 cp_fm_struct_type
53 USE cp_fm_types, ONLY: cp_fm_create,&
54 cp_fm_get_diag,&
55 cp_fm_get_element,&
56 cp_fm_get_info,&
57 cp_fm_release,&
58 cp_fm_set_all,&
59 cp_fm_to_fm,&
60 cp_fm_type
61 USE cp_log_handling, ONLY: cp_get_default_logger,&
62 cp_logger_type
63 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
64 cp_print_key_unit_nr
65 USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
66 USE iao_types, ONLY: iao_env_type
67 USE input_constants, ONLY: do_iaoloc_enone,&
68 do_iaoloc_pm2
69 USE input_section_types, ONLY: section_get_ivals,&
70 section_vals_get,&
71 section_vals_type,&
72 section_vals_val_get
73 USE kinds, ONLY: default_path_length,&
74 default_string_length,&
75 dp
76 USE machine, ONLY: m_walltime
77 USE mathconstants, ONLY: twopi
78 USE mathlib, ONLY: invmat_symm,&
79 jacobi
80 USE message_passing, ONLY: mp_comm_type
81 USE min_basis_set, ONLY: create_minbas_set
82 USE molden_utils, ONLY: write_mos_molden
83 USE orbital_pointers, ONLY: ncoset
84 USE parallel_gemm_api, ONLY: parallel_gemm
85 USE particle_list_types, ONLY: particle_list_type
86 USE particle_methods, ONLY: get_particle_set
87 USE particle_types, ONLY: particle_type
88 USE pw_env_types, ONLY: pw_env_get,&
89 pw_env_type
90 USE pw_pool_types, ONLY: pw_pool_type
91 USE pw_types, ONLY: pw_c1d_gs_type,&
92 pw_r3d_rs_type
93 USE qs_collocate_density, ONLY: calculate_wavefunction
94 USE qs_environment_types, ONLY: get_qs_env,&
95 qs_environment_type
96 USE qs_interactions, ONLY: init_interaction_radii_orb_basis
97 USE qs_kind_types, ONLY: get_qs_kind,&
98 qs_kind_type
99 USE qs_ks_types, ONLY: get_ks_env,&
100 qs_ks_env_type
101 USE qs_loc_utils, ONLY: compute_berry_operator
102 USE qs_localization_methods, ONLY: initialize_weights,&
103 rotate_orbitals,&
104 scdm_qrfact
105 USE qs_mo_methods, ONLY: make_basis_lowdin
106 USE qs_mo_types, ONLY: allocate_mo_set,&
107 deallocate_mo_set,&
108 get_mo_set,&
109 init_mo_set,&
110 mo_set_type,&
111 set_mo_set
112 USE qs_moments, ONLY: build_local_moment_matrix
113 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
114 release_neighbor_list_sets
115 USE qs_neighbor_lists, ONLY: setup_neighbor_list
116 USE qs_overlap, ONLY: build_overlap_matrix_simple
117 USE qs_subsys_types, ONLY: qs_subsys_get,&
118 qs_subsys_type
119#include "./base/base_uses.f90"
120
121 IMPLICIT NONE
122 PRIVATE
123
124 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'iao_analysis'
125
126 PUBLIC :: iao_wfn_analysis, iao_charges, iao_calculate_dmat, print_center_spread
127
128 INTERFACE iao_calculate_dmat
129 MODULE PROCEDURE iao_calculate_dmat_diag, & ! diagonal occupation matrix
130 iao_calculate_dmat_full ! full occupation matrix
131 END INTERFACE
132
133! **************************************************************************************************
134
135CONTAINS
136
137! **************************************************************************************************
138!> \brief ...
139!> \param qs_env ...
140!> \param iao_env ...
141!> \param unit_nr ...
142!> \param c_iao_coef ...
143!> \param mos ...
144!> \param bond_centers ...
145! **************************************************************************************************
146 SUBROUTINE iao_wfn_analysis(qs_env, iao_env, unit_nr, c_iao_coef, mos, bond_centers)
147 TYPE(qs_environment_type), POINTER :: qs_env
148 TYPE(iao_env_type), INTENT(IN) :: iao_env
149 INTEGER, INTENT(IN) :: unit_nr
150 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:), &
151 OPTIONAL :: c_iao_coef
152 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos
153 REAL(kind=dp), DIMENSION(:, :, :), OPTIONAL :: bond_centers
154
155 CHARACTER(len=*), PARAMETER :: routinen = 'iao_wfn_analysis'
156
157 CHARACTER(LEN=2) :: element_symbol
158 CHARACTER(LEN=default_string_length) :: bname
159 INTEGER :: handle, i, iatom, ikind, isgf, ispin, &
160 nao, natom, nimages, nkind, no, norb, &
161 nref, ns, nsgf, nspin, nvec, nx, order
162 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf, nsgfat
163 INTEGER, DIMENSION(2) :: nocc
164 LOGICAL :: cubes_iao, cubes_ibo, molden_iao, &
165 molden_ibo, uniform_occupation
166 REAL(kind=dp) :: fin, fout, t1, t2, trace, zval
167 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: fdiag
168 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: mcharge
169 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: moments
170 REAL(kind=dp), DIMENSION(:), POINTER :: occupation_numbers
171 TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:) :: smat_kind
172 TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:, :) :: oce_atom
173 TYPE(cp_fm_struct_type), POINTER :: fm_struct
174 TYPE(cp_fm_type) :: p_orb_ref, p_ref_orb, smo
175 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: c_loc_orb, ciao, cloc, cvec, iao_coef
176 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: zij_atom
177 TYPE(cp_fm_type), POINTER :: mo_coeff
178 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: sref, sro, sxo
179 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s
180 TYPE(dbcsr_type) :: dmat
181 TYPE(dbcsr_type), POINTER :: smat
182 TYPE(dft_control_type), POINTER :: dft_control
183 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: oce_basis_set_list, orb_basis_set_list, &
184 ref_basis_set_list
185 TYPE(gto_basis_set_type), POINTER :: ocebasis, orbbasis, refbasis
186 TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: mo_iao, mo_loc
187 TYPE(mo_set_type), DIMENSION(:), POINTER :: my_mos
188 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
189 POINTER :: sro_list, srr_list, sxo_list
190 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
191 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
192 TYPE(qs_kind_type), POINTER :: qs_kind
193 TYPE(qs_ks_env_type), POINTER :: ks_env
194 TYPE(section_vals_type), POINTER :: iao_cubes_section, iao_molden_section, &
195 ibo_cc_section, ibo_cubes_section, &
196 ibo_molden_section
197
198 ! only do IAO analysis if explicitly requested
199 cpassert(iao_env%do_iao)
200
201 ! k-points?
202 CALL get_qs_env(qs_env, dft_control=dft_control)
203 nspin = dft_control%nspins
204 nimages = dft_control%nimages
205 IF (nimages > 1) THEN
206 IF (unit_nr > 0) THEN
207 WRITE (unit=unit_nr, fmt="(T2,A)") &
208 "K-Points: Intrinsic Atomic Orbitals Analysis not available."
209 END IF
210 END IF
211 IF (nimages > 1) RETURN
212
213 CALL timeset(routinen, handle)
214
215 IF (unit_nr > 0) THEN
216 WRITE (unit_nr, '(/,T2,A)') '!-----------------------------------------------------------------------------!'
217 WRITE (unit=unit_nr, fmt="(T24,A)") "INTRINSIC ATOMIC ORBITALS ANALYSIS"
218 WRITE (unit=unit_nr, fmt="(T13,A)") "G. Knizia, J. Chem. Theory Comput. 9, 4834-4843 (2013)"
219 WRITE (unit_nr, '(T2,A)') '!-----------------------------------------------------------------------------!'
220 END IF
221 CALL cite_reference(knizia2013)
222
223 ! input sections
224 iao_molden_section => iao_env%iao_molden_section
225 iao_cubes_section => iao_env%iao_cubes_section
226 ibo_molden_section => iao_env%ibo_molden_section
227 ibo_cubes_section => iao_env%ibo_cubes_section
228 ibo_cc_section => iao_env%ibo_cc_section
229
230 !
231 molden_iao = .false.
232 IF (ASSOCIATED(iao_molden_section)) THEN
233 CALL section_vals_get(iao_molden_section, explicit=molden_iao)
234 END IF
235 cubes_iao = .false.
236 IF (ASSOCIATED(iao_cubes_section)) THEN
237 CALL section_vals_get(iao_cubes_section, explicit=cubes_iao)
238 END IF
239 molden_ibo = .false.
240 IF (ASSOCIATED(ibo_molden_section)) THEN
241 CALL section_vals_get(ibo_molden_section, explicit=molden_ibo)
242 END IF
243 cubes_ibo = .false.
244 IF (ASSOCIATED(ibo_cubes_section)) THEN
245 CALL section_vals_get(ibo_cubes_section, explicit=cubes_ibo)
246 END IF
247
248 ! check for or generate reference basis
249 CALL create_minbas_set(qs_env, unit_nr)
250
251 ! overlap matrices
252 CALL get_qs_env(qs_env, matrix_s_kp=matrix_s)
253 smat => matrix_s(1, 1)%matrix
254 !
255 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
256 nkind = SIZE(qs_kind_set)
257 ALLOCATE (ref_basis_set_list(nkind), orb_basis_set_list(nkind))
258 DO ikind = 1, nkind
259 qs_kind => qs_kind_set(ikind)
260 NULLIFY (ref_basis_set_list(ikind)%gto_basis_set)
261 NULLIFY (orb_basis_set_list(ikind)%gto_basis_set)
262 NULLIFY (refbasis, orbbasis)
263 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orbbasis, basis_type="ORB")
264 IF (ASSOCIATED(orbbasis)) orb_basis_set_list(ikind)%gto_basis_set => orbbasis
265 CALL get_qs_kind(qs_kind=qs_kind, basis_set=refbasis, basis_type="MIN")
266 IF (ASSOCIATED(refbasis)) ref_basis_set_list(ikind)%gto_basis_set => refbasis
267 END DO
268
269 ! neighbor lists
270 NULLIFY (srr_list, sro_list)
271 CALL setup_neighbor_list(srr_list, ref_basis_set_list, qs_env=qs_env)
272 CALL setup_neighbor_list(sro_list, ref_basis_set_list, orb_basis_set_list, qs_env=qs_env)
273
274 ! Srr and Sro overlap matrices
275 NULLIFY (sref, sro)
276 CALL get_qs_env(qs_env, ks_env=ks_env)
277 CALL build_overlap_matrix_simple(ks_env, sref, &
278 ref_basis_set_list, ref_basis_set_list, srr_list)
279 CALL build_overlap_matrix_simple(ks_env, sro, &
280 ref_basis_set_list, orb_basis_set_list, sro_list)
281 !
282 IF (PRESENT(mos)) THEN
283 my_mos => mos
284 ELSE
285 CALL get_qs_env(qs_env, mos=my_mos)
286 END IF
287 CALL get_mo_set(my_mos(1), mo_coeff=mo_coeff)
288 CALL dbcsr_get_info(sro(1)%matrix, nfullrows_total=nref, nfullcols_total=nao)
289
290 ! Projectors
291 NULLIFY (fm_struct)
292 CALL cp_fm_struct_create(fm_struct, context=mo_coeff%matrix_struct%context, nrow_global=nref, &
293 ncol_global=nao, para_env=mo_coeff%matrix_struct%para_env)
294 CALL cp_fm_create(p_ref_orb, fm_struct)
295 CALL cp_fm_struct_release(fm_struct)
296 NULLIFY (fm_struct)
297 CALL cp_fm_struct_create(fm_struct, context=mo_coeff%matrix_struct%context, nrow_global=nao, &
298 ncol_global=nref, para_env=mo_coeff%matrix_struct%para_env)
299 CALL cp_fm_create(p_orb_ref, fm_struct)
300 CALL cp_fm_struct_release(fm_struct)
301 !
302 CALL iao_projectors(smat, sref(1)%matrix, sro(1)%matrix, p_orb_ref, p_ref_orb, iao_env%eps_svd)
303
304 ! occupied orbitals, orbitals considered for IAO generation
305 nocc(1:2) = 0
306 DO ispin = 1, nspin
307 CALL get_mo_set(my_mos(ispin), mo_coeff=mo_coeff, nmo=norb, uniform_occupation=uniform_occupation, &
308 occupation_numbers=occupation_numbers)
309 IF (uniform_occupation) THEN
310 nvec = norb
311 ELSE
312 nvec = 0
313 DO i = 1, norb
314 IF (occupation_numbers(i) > iao_env%eps_occ) THEN
315 nvec = i
316 ELSE
317 EXIT
318 END IF
319 END DO
320 END IF
321 nocc(ispin) = nvec
322 END DO
323 ! generate IAOs
324 ALLOCATE (iao_coef(nspin), cvec(nspin))
325 DO ispin = 1, nspin
326 CALL get_mo_set(my_mos(ispin), mo_coeff=mo_coeff)
327 nvec = nocc(ispin)
328 IF (nvec > 0) THEN
329 NULLIFY (fm_struct)
330 CALL cp_fm_struct_create(fm_struct, ncol_global=nvec, template_fmstruct=mo_coeff%matrix_struct)
331 CALL cp_fm_create(cvec(ispin), fm_struct)
332 CALL cp_fm_struct_release(fm_struct)
333 CALL cp_fm_to_fm(mo_coeff, cvec(ispin), nvec)
334 !
335 NULLIFY (fm_struct)
336 CALL cp_fm_struct_create(fm_struct, ncol_global=nref, template_fmstruct=mo_coeff%matrix_struct)
337 CALL cp_fm_create(iao_coef(ispin), fm_struct)
338 CALL cp_fm_struct_release(fm_struct)
339 !
340 CALL intrinsic_ao_calc(smat, p_orb_ref, p_ref_orb, cvec(ispin), iao_coef(ispin))
341 END IF
342 END DO
343 !
344 IF (iao_env%do_charges) THEN
345 ! MOs in IAO basis
346 ALLOCATE (ciao(nspin))
347 DO ispin = 1, nspin
348 CALL get_mo_set(my_mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=norb)
349 CALL cp_fm_create(smo, mo_coeff%matrix_struct)
350 NULLIFY (fm_struct)
351 CALL cp_fm_struct_create(fm_struct, nrow_global=nref, template_fmstruct=mo_coeff%matrix_struct)
352 CALL cp_fm_create(ciao(ispin), fm_struct)
353 CALL cp_fm_struct_release(fm_struct)
354 ! CIAO = A(T)*S*C
355 CALL cp_dbcsr_sm_fm_multiply(smat, mo_coeff, smo, ncol=norb)
356 CALL parallel_gemm('T', 'N', nref, norb, nao, 1.0_dp, iao_coef(ispin), smo, 0.0_dp, ciao(ispin))
357 CALL cp_fm_release(smo)
358 END DO
359 !
360 ! population analysis
361 IF (unit_nr > 0) THEN
362 WRITE (unit_nr, '(/,T2,A)') 'Intrinsic AO Population Analysis '
363 END IF
364 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, natom=natom)
365 CALL get_ks_env(ks_env=ks_env, particle_set=particle_set)
366 ALLOCATE (mcharge(natom, nspin))
367 CALL dbcsr_get_info(sref(1)%matrix, nfullrows_total=nref)
368 DO ispin = 1, nspin
369 CALL get_mo_set(my_mos(ispin), &
370 uniform_occupation=uniform_occupation, &
371 occupation_numbers=occupation_numbers)
372 ! diagonal block matrix
373 CALL dbcsr_create(dmat, template=sref(1)%matrix)
374 CALL dbcsr_reserve_diag_blocks(dmat)
375 !
376 CALL iao_calculate_dmat(ciao(ispin), dmat, occupation_numbers, uniform_occupation)
377 CALL dbcsr_trace(dmat, trace)
378 IF (unit_nr > 0) THEN
379 WRITE (unit_nr, '(T2,A,I2,T66,F15.4)') 'Number of Electrons: Trace(Piao) Spin ', ispin, trace
380 END IF
381 CALL iao_charges(dmat, mcharge(:, ispin))
382 CALL dbcsr_release(dmat)
383 END DO
384 CALL print_atomic_charges(particle_set, qs_kind_set, unit_nr, "Intrinsic Atomic Orbital Charges", &
385 electronic_charges=mcharge)
386 DEALLOCATE (mcharge)
387 CALL cp_fm_release(ciao)
388 END IF
389 !
390 ! Deallocate the neighbor list structure
391 CALL release_neighbor_list_sets(srr_list)
392 CALL release_neighbor_list_sets(sro_list)
393 IF (ASSOCIATED(sref)) CALL dbcsr_deallocate_matrix_set(sref)
394 IF (ASSOCIATED(sro)) CALL dbcsr_deallocate_matrix_set(sro)
395 CALL cp_fm_release(p_ref_orb)
396 CALL cp_fm_release(p_orb_ref)
397 CALL cp_fm_release(cvec)
398 DEALLOCATE (orb_basis_set_list)
399 !
400 IF (iao_env%do_oce) THEN
401 ! generate OCE basis
402 IF (unit_nr > 0) THEN
403 WRITE (unit_nr, '(T2,A)') "IAO One-Center Expansion: OCE Basis Set"
404 END IF
405 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
406 nkind = SIZE(qs_kind_set)
407 ALLOCATE (oce_basis_set_list(nkind), orb_basis_set_list(nkind))
408 DO ikind = 1, nkind
409 qs_kind => qs_kind_set(ikind)
410 NULLIFY (orb_basis_set_list(ikind)%gto_basis_set)
411 NULLIFY (orbbasis)
412 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orbbasis, basis_type="ORB")
413 IF (ASSOCIATED(orbbasis)) orb_basis_set_list(ikind)%gto_basis_set => orbbasis
414 END DO
415 DO ikind = 1, nkind
416 orbbasis => orb_basis_set_list(ikind)%gto_basis_set
417 cpassert(ASSOCIATED(orbbasis))
418 NULLIFY (ocebasis)
419 CALL create_oce_basis(ocebasis, orbbasis, iao_env%lmax_oce, iao_env%nbas_oce)
420 CALL init_orb_basis_set(ocebasis)
421 CALL init_interaction_radii_orb_basis(ocebasis, dft_control%qs_control%eps_pgf_orb)
422 oce_basis_set_list(ikind)%gto_basis_set => ocebasis
423 IF (unit_nr > 0) THEN
424 qs_kind => qs_kind_set(ikind)
425 CALL get_qs_kind(qs_kind, zeff=zval, element_symbol=element_symbol)
426 CALL get_gto_basis_set(ocebasis, name=bname, nsgf=nsgf)
427 WRITE (unit_nr, '(T2,A,A,T14,A,I4,T40,A,A30)') "Kind: ", element_symbol, "NBasFun: ", nsgf, &
428 "OCE Basis: ", adjustl(trim(bname))
429 END IF
430 END DO
431 IF (unit_nr > 0) WRITE (unit_nr, *)
432 ! OCE basis overlap
433 ALLOCATE (smat_kind(nkind))
434 DO ikind = 1, nkind
435 ocebasis => oce_basis_set_list(ikind)%gto_basis_set
436 CALL get_gto_basis_set(gto_basis_set=ocebasis, nsgf=nsgf)
437 ALLOCATE (smat_kind(ikind)%array(nsgf, nsgf))
438 END DO
439 CALL oce_overlap_matrix(smat_kind, oce_basis_set_list)
440 ! overlap between IAO OCE basis and orbital basis
441 NULLIFY (sxo, sxo_list)
442 CALL setup_neighbor_list(sxo_list, oce_basis_set_list, orb_basis_set_list, qs_env=qs_env)
443 CALL get_qs_env(qs_env, ks_env=ks_env)
444 CALL build_overlap_matrix_simple(ks_env, sxo, &
445 oce_basis_set_list, orb_basis_set_list, sxo_list)
446 !
447 ! One Center Expansion of IAOs
448 CALL get_qs_env(qs_env=qs_env, natom=natom)
449 ALLOCATE (oce_atom(natom, nspin))
450 CALL iao_oce_expansion(qs_env, oce_basis_set_list, smat_kind, sxo, iao_coef, oce_atom, unit_nr)
451 !
452 DO ikind = 1, nkind
453 ocebasis => oce_basis_set_list(ikind)%gto_basis_set
454 CALL deallocate_gto_basis_set(ocebasis)
455 END DO
456 DEALLOCATE (oce_basis_set_list, orb_basis_set_list)
457 !
458 CALL release_neighbor_list_sets(sxo_list)
459 IF (ASSOCIATED(sxo)) CALL dbcsr_deallocate_matrix_set(sxo)
460 DO ikind = 1, nkind
461 DEALLOCATE (smat_kind(ikind)%array)
462 END DO
463 DEALLOCATE (smat_kind)
464 DO ispin = 1, nspin
465 DO iatom = 1, natom
466 DEALLOCATE (oce_atom(iatom, ispin)%array)
467 END DO
468 END DO
469 DEALLOCATE (oce_atom)
470 END IF
471 !
472 IF (molden_iao) THEN
473 ! Print basis functions: molden file
474 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
475 CALL get_ks_env(ks_env=ks_env, particle_set=particle_set)
476 IF (unit_nr > 0) THEN
477 WRITE (unit_nr, '(T2,A)') ' Write IAO in MOLDEN Format'
478 END IF
479 ALLOCATE (mo_iao(nspin))
480 DO ispin = 1, nspin
481 CALL get_mo_set(my_mos(ispin), nao=nao)
482 CALL allocate_mo_set(mo_iao(ispin), nao, nref, nref, 0.0_dp, 1.0_dp, 0.0_dp)
483 CALL init_mo_set(mo_iao(ispin), fm_ref=iao_coef(ispin), name="iao_set")
484 CALL cp_fm_to_fm(iao_coef(ispin), mo_iao(ispin)%mo_coeff)
485 CALL set_mo_set(mo_iao(ispin), homo=nref)
486 mo_iao(ispin)%occupation_numbers = 1.0_dp
487 END DO
488 ! Print IAO basis functions: molden format
489 CALL write_mos_molden(mo_iao, qs_kind_set, particle_set, iao_molden_section)
490 DO ispin = 1, nspin
491 CALL deallocate_mo_set(mo_iao(ispin))
492 END DO
493 DEALLOCATE (mo_iao)
494 END IF
495 IF (cubes_iao) THEN
496 IF (unit_nr > 0) THEN
497 WRITE (unit_nr, '(T2,A)') ' Write IAO as CUBE Files'
498 END IF
499 ! Print basis functions: cube file
500 CALL print_iao_cubes(qs_env, iao_cubes_section, iao_coef, ref_basis_set_list)
501 END IF
502 !
503 ! Intrinsic bond orbitals
504 IF (iao_env%do_bondorbitals) THEN
505 IF (unit_nr > 0) THEN
506 WRITE (unit_nr, '(/,T2,A)') 'Intrinsic Bond Orbital Generation'
507 END IF
508 ! MOs in IAO basis -> ciao
509 ALLOCATE (ciao(nspin))
510 DO ispin = 1, nspin
511 CALL get_mo_set(my_mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=norb)
512 CALL cp_fm_create(smo, mo_coeff%matrix_struct)
513 NULLIFY (fm_struct)
514 CALL cp_fm_struct_create(fm_struct, nrow_global=nref, template_fmstruct=mo_coeff%matrix_struct)
515 CALL cp_fm_create(ciao(ispin), fm_struct)
516 CALL cp_fm_struct_release(fm_struct)
517 ! CIAO = A(T)*S*C
518 CALL cp_dbcsr_sm_fm_multiply(smat, mo_coeff, smo, ncol=norb)
519 CALL parallel_gemm('T', 'N', nref, norb, nao, 1.0_dp, iao_coef(ispin), smo, 0.0_dp, ciao(ispin))
520 CALL cp_fm_release(smo)
521 END DO
522 !
523 ! localize occupied orbitals nocc(ispin), see IAO generation
524 !
525 ALLOCATE (cloc(nspin), c_loc_orb(nspin))
526 DO ispin = 1, nspin
527 NULLIFY (fm_struct)
528 CALL cp_fm_struct_create(fm_struct, ncol_global=nocc(ispin), &
529 template_fmstruct=ciao(ispin)%matrix_struct)
530 CALL cp_fm_create(cloc(ispin), fm_struct)
531 CALL cp_fm_struct_release(fm_struct)
532 CALL cp_fm_to_fm(ciao(ispin), cloc(ispin), ncol=nocc(ispin))
533 END DO
534 CALL cp_fm_release(ciao)
535 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, natom=natom)
536 ALLOCATE (first_sgf(natom), last_sgf(natom), nsgfat(natom))
537 CALL get_ks_env(ks_env=ks_env, particle_set=particle_set)
538 CALL get_particle_set(particle_set, qs_kind_set, first_sgf=first_sgf, last_sgf=last_sgf, &
539 nsgf=nsgfat, basis=ref_basis_set_list)
540
541 IF (iao_env%loc_operator /= do_iaoloc_pm2) THEN
542 cpabort("IAO localization operator NYA")
543 END IF
544 IF (iao_env%eloc_function /= do_iaoloc_enone) THEN
545 cpabort("IAO energy weight localization NYA")
546 END IF
547
548 DO ispin = 1, nspin
549 nvec = nocc(ispin)
550 IF (nvec > 0) THEN
551 ALLOCATE (zij_atom(natom, 1), fdiag(nvec))
552 NULLIFY (fm_struct)
553 CALL cp_fm_struct_create(fm_struct, nrow_global=nvec, ncol_global=nvec, &
554 template_fmstruct=cloc(ispin)%matrix_struct)
555 DO iatom = 1, natom
556 CALL cp_fm_create(zij_atom(iatom, 1), fm_struct)
557 isgf = first_sgf(iatom)
558 CALL parallel_gemm('T', 'N', nvec, nvec, nsgfat(iatom), 1.0_dp, cloc(ispin), cloc(ispin), &
559 0.0_dp, zij_atom(iatom, 1), &
560 a_first_col=1, a_first_row=isgf, b_first_col=1, b_first_row=isgf)
561 END DO
562 CALL cp_fm_struct_release(fm_struct)
563 !
564 t1 = m_walltime()
565 order = 4
566 fin = 0.0_dp
567 DO iatom = 1, natom
568 CALL cp_fm_get_diag(zij_atom(iatom, 1), fdiag)
569 fin = fin + sum(fdiag**order)
570 END DO
571 fin = fin**(1._dp/order)
572 ! QR localization
573 CALL scdm_qrfact(cloc(ispin))
574 !
575 DO iatom = 1, natom
576 isgf = first_sgf(iatom)
577 CALL parallel_gemm('T', 'N', nvec, nvec, nsgfat(iatom), 1.0_dp, cloc(ispin), cloc(ispin), &
578 0.0_dp, zij_atom(iatom, 1), &
579 a_first_col=1, a_first_row=isgf, b_first_col=1, b_first_row=isgf)
580 END DO
581 fout = 0.0_dp
582 DO iatom = 1, natom
583 CALL cp_fm_get_diag(zij_atom(iatom, 1), fdiag)
584 fout = fout + sum(fdiag**order)
585 END DO
586 fout = fout**(1._dp/order)
587 DEALLOCATE (fdiag)
588 t2 = m_walltime()
589 IF (unit_nr > 0) THEN
590 WRITE (unit_nr, '(T2,A,F14.8,A,F14.8,A,F8.2)') &
591 'SCDM pre-localization: fin=', fin, " fout=", fout, " Time=", t2 - t1
592 END IF
593 !
594 CALL pm_localization(zij_atom, cloc(ispin), order, 1.e-12_dp, unit_nr)
595 !
596 CALL cp_fm_release(zij_atom)
597 CALL get_mo_set(my_mos(ispin), nao=nao)
598 NULLIFY (fm_struct)
599 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, &
600 template_fmstruct=cloc(ispin)%matrix_struct)
601 CALL cp_fm_create(c_loc_orb(ispin), fm_struct)
602 CALL cp_fm_struct_release(fm_struct)
603 CALL parallel_gemm('N', 'N', nao, nvec, nref, 1.0_dp, iao_coef(ispin), cloc(ispin), &
604 0.0_dp, c_loc_orb(ispin))
605 END IF
606 END DO
607 DEALLOCATE (first_sgf, last_sgf, nsgfat)
608 CALL cp_fm_release(cloc)
609 !
610 IF (iao_env%do_center) THEN
611 IF (unit_nr > 0) THEN
612 WRITE (unit_nr, '(T2,A)') ' Calculate Localized Orbital Centers and Spread'
613 IF (iao_env%pos_periodic) THEN
614 WRITE (unit_nr, '(T2,A)') ' Use Berry Phase Position Operator'
615 ELSE
616 WRITE (unit_nr, '(T2,A)') ' Use Local Position Operator'
617 END IF
618 END IF
619 nvec = maxval(nocc)
620 ! x y z m2(1) m2(2)
621 ALLOCATE (moments(5, nvec, nspin))
622 moments = 0.0_dp
623 IF (iao_env%pos_periodic) THEN
624 CALL center_spread_berry(qs_env, c_loc_orb, moments)
625 ELSE
626 CALL center_spread_loc(qs_env, c_loc_orb, moments)
627 END IF
628 !
629 IF (ASSOCIATED(ibo_cc_section)) THEN
630 CALL print_center_spread(moments, nocc, ibo_cc_section)
631 END IF
632 !
633 IF (PRESENT(bond_centers)) THEN
634 nx = SIZE(bond_centers, 1)
635 no = SIZE(bond_centers, 2)
636 ns = SIZE(bond_centers, 3)
637 cpassert(no >= nvec)
638 cpassert(ns == nspin)
639 cpassert(nx >= 3)
640 nx = min(nx, 5)
641 bond_centers(1:nx, 1:nvec, 1:ns) = moments(1:nx, 1:nvec, 1:ns)
642 END IF
643 DEALLOCATE (moments)
644 END IF
645 !
646 IF (molden_ibo) THEN
647 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
648 CALL get_ks_env(ks_env=ks_env, particle_set=particle_set)
649 IF (unit_nr > 0) THEN
650 WRITE (unit_nr, '(T2,A)') ' Write IBO in MOLDEN Format'
651 END IF
652 ALLOCATE (mo_loc(nspin))
653 DO ispin = 1, nspin
654 CALL get_mo_set(my_mos(ispin), nao=nao)
655 nvec = nocc(ispin)
656 CALL allocate_mo_set(mo_loc(ispin), nao, nvec, nvec, 0.0_dp, 1.0_dp, 0.0_dp)
657 CALL init_mo_set(mo_loc(ispin), fm_ref=c_loc_orb(ispin), name="ibo_orb")
658 CALL cp_fm_to_fm(c_loc_orb(ispin), mo_loc(ispin)%mo_coeff)
659 CALL set_mo_set(mo_loc(ispin), homo=nvec)
660 mo_loc(ispin)%occupation_numbers = 1.0_dp
661 END DO
662 ! Print IBO functions: molden format
663 CALL write_mos_molden(mo_loc, qs_kind_set, particle_set, ibo_molden_section)
664 DO ispin = 1, nspin
665 CALL deallocate_mo_set(mo_loc(ispin))
666 END DO
667 DEALLOCATE (mo_loc)
668 END IF
669 !
670 IF (cubes_ibo) THEN
671 IF (unit_nr > 0) THEN
672 WRITE (unit_nr, '(T2,A)') ' Write IBO on CUBE files'
673 END IF
674 ! Print localized orbital functions: cube file
675 CALL print_ibo_cubes(qs_env, ibo_cubes_section, c_loc_orb)
676 END IF
677 !
678 IF (PRESENT(mos) .AND. ALLOCATED(c_loc_orb)) THEN
679 ! c_loc_orb -> mos
680 DO ispin = 1, nspin
681 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
682 nvec = nocc(ispin)
683 CALL cp_fm_to_fm(c_loc_orb(ispin), mo_coeff, ncol=nvec)
684 END DO
685 END IF
686 CALL cp_fm_release(c_loc_orb)
687 END IF
688 DEALLOCATE (ref_basis_set_list)
689
690 IF (PRESENT(c_iao_coef)) THEN
691 CALL cp_fm_release(c_iao_coef)
692 ALLOCATE (c_iao_coef(nspin))
693 DO ispin = 1, nspin
694 CALL cp_fm_create(c_iao_coef(ispin), iao_coef(ispin)%matrix_struct)
695 CALL cp_fm_to_fm(iao_coef(ispin), c_iao_coef(ispin))
696 END DO
697 END IF
698 CALL cp_fm_release(iao_coef)
699
700 IF (unit_nr > 0) THEN
701 WRITE (unit_nr, '(T2,A)') &
702 '!----------------------------END OF IAO ANALYSIS------------------------------!'
703 END IF
704
705 CALL timestop(handle)
706
707 END SUBROUTINE iao_wfn_analysis
708
709! **************************************************************************************************
710!> \brief Computes projector matrices for ref to orb basis and reverse
711!> \param smat ...
712!> \param sref ...
713!> \param s_r_o ...
714!> \param p_o_r ...
715!> \param p_r_o ...
716!> \param eps_svd ...
717! **************************************************************************************************
718 SUBROUTINE iao_projectors(smat, sref, s_r_o, p_o_r, p_r_o, eps_svd)
719 TYPE(dbcsr_type), INTENT(INOUT) :: smat, sref, s_r_o
720 TYPE(cp_fm_type), INTENT(INOUT) :: p_o_r, p_r_o
721 REAL(kind=dp), INTENT(IN) :: eps_svd
722
723 CHARACTER(len=*), PARAMETER :: routinen = 'iao_projectors'
724
725 INTEGER :: handle, norb, nref
726 TYPE(cp_fm_struct_type), POINTER :: fm_struct
727 TYPE(cp_fm_type) :: fm_inv, fm_s, fm_sro
728
729 CALL timeset(routinen, handle)
730
731 CALL cp_fm_get_info(p_r_o, nrow_global=nref, ncol_global=norb)
732 CALL cp_fm_create(fm_sro, p_r_o%matrix_struct)
733 CALL copy_dbcsr_to_fm(s_r_o, fm_sro)
734
735 NULLIFY (fm_struct)
736 CALL cp_fm_struct_create(fm_struct, nrow_global=norb, ncol_global=norb, &
737 template_fmstruct=p_r_o%matrix_struct)
738 CALL cp_fm_create(fm_s, fm_struct, name="smat")
739 CALL cp_fm_create(fm_inv, fm_struct, name="sinv")
740 CALL cp_fm_struct_release(fm_struct)
741 CALL copy_dbcsr_to_fm(smat, fm_s)
742 CALL cp_fm_invert(fm_s, fm_inv, eps_svd=eps_svd)
743 CALL parallel_gemm('N', 'T', norb, nref, norb, 1.0_dp, fm_inv, fm_sro, 0.0_dp, p_o_r)
744 CALL cp_fm_release(fm_s)
745 CALL cp_fm_release(fm_inv)
746
747 NULLIFY (fm_struct)
748 CALL cp_fm_struct_create(fm_struct, nrow_global=nref, ncol_global=nref, &
749 template_fmstruct=p_r_o%matrix_struct)
750 CALL cp_fm_create(fm_s, fm_struct, name="sref")
751 CALL cp_fm_create(fm_inv, fm_struct, name="sinv")
752 CALL cp_fm_struct_release(fm_struct)
753 CALL copy_dbcsr_to_fm(sref, fm_s)
754 CALL cp_fm_invert(fm_s, fm_inv, eps_svd=eps_svd)
755 CALL parallel_gemm('N', 'N', nref, norb, nref, 1.0_dp, fm_inv, fm_sro, 0.0_dp, p_r_o)
756 CALL cp_fm_release(fm_s)
757 CALL cp_fm_release(fm_inv)
758
759 CALL cp_fm_release(fm_sro)
760
761 CALL timestop(handle)
762
763 END SUBROUTINE iao_projectors
764
765! **************************************************************************************************
766!> \brief Computes intrinsic orbitals for a given MO vector set
767!> \param smat ...
768!> \param p_o_r ...
769!> \param p_r_o ...
770!> \param cvec ...
771!> \param avec ...
772! **************************************************************************************************
773 SUBROUTINE intrinsic_ao_calc(smat, p_o_r, p_r_o, cvec, avec)
774 TYPE(dbcsr_type), INTENT(INOUT) :: smat
775 TYPE(cp_fm_type), INTENT(INOUT) :: p_o_r, p_r_o, cvec, avec
776
777 CHARACTER(len=*), PARAMETER :: routinen = 'intrinsic_ao_calc'
778
779 INTEGER :: handle, nao, norb, nref
780 TYPE(cp_fm_struct_type), POINTER :: fm_struct
781 TYPE(cp_fm_type) :: ctvec, pc, sc, sct, vec1
782
783 CALL timeset(routinen, handle)
784
785 ! number of orbitals
786 CALL cp_fm_get_info(cvec, ncol_global=norb)
787 ! basis set sizes
788 CALL cp_fm_get_info(p_r_o, nrow_global=nref, ncol_global=nao)
789 ! temp array
790 NULLIFY (fm_struct)
791 CALL cp_fm_struct_create(fm_struct, nrow_global=nref, ncol_global=norb, &
792 template_fmstruct=cvec%matrix_struct)
793 CALL cp_fm_create(pc, fm_struct)
794 CALL cp_fm_struct_release(fm_struct)
795 ! CT = orth(Por.Pro.C)
796 CALL parallel_gemm('N', 'N', nref, norb, nao, 1.0_dp, p_r_o, cvec, 0.0_dp, pc)
797 CALL cp_fm_create(ctvec, cvec%matrix_struct)
798 CALL parallel_gemm('N', 'N', nao, norb, nref, 1.0_dp, p_o_r, pc, 0.0_dp, ctvec)
799 CALL cp_fm_release(pc)
800 CALL make_basis_lowdin(ctvec, norb, smat)
801 ! S*C and S*CT
802 CALL cp_fm_create(sc, cvec%matrix_struct)
803 CALL cp_dbcsr_sm_fm_multiply(smat, cvec, sc, ncol=norb)
804 CALL cp_fm_create(sct, cvec%matrix_struct)
805 CALL cp_dbcsr_sm_fm_multiply(smat, ctvec, sct, ncol=norb)
806 CALL cp_fm_struct_create(fm_struct, nrow_global=norb, ncol_global=nref, &
807 template_fmstruct=cvec%matrix_struct)
808 CALL cp_fm_create(pc, fm_struct)
809 CALL cp_fm_struct_release(fm_struct)
810 ! V1 = (CT*SCT(T))Por
811 CALL parallel_gemm('T', 'N', norb, nref, nao, 1.0_dp, sct, p_o_r, 0.0_dp, pc)
812 NULLIFY (fm_struct)
813 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nref, &
814 template_fmstruct=cvec%matrix_struct)
815 CALL cp_fm_create(vec1, fm_struct)
816 CALL cp_fm_struct_release(fm_struct)
817 CALL parallel_gemm('N', 'N', nao, nref, norb, 1.0_dp, ctvec, pc, 0.0_dp, vec1)
818 ! A = C*SC(T)*V1
819 CALL parallel_gemm('T', 'N', norb, nref, nao, 1.0_dp, sc, vec1, 0.0_dp, pc)
820 CALL parallel_gemm('N', 'N', nao, nref, norb, 1.0_dp, cvec, pc, 0.0_dp, avec)
821 ! V1 = Por - V1
822 CALL cp_fm_geadd(1.0_dp, 'N', p_o_r, -1.0_dp, vec1)
823 ! A = A + V1
824 CALL cp_fm_geadd(1.0_dp, 'N', vec1, 1.0_dp, avec)
825 ! A = A - C*SC(T)*V1
826 CALL parallel_gemm('T', 'N', norb, nref, nao, 1.0_dp, sc, vec1, 0.0_dp, pc)
827 CALL parallel_gemm('N', 'N', nao, nref, norb, -1.0_dp, cvec, pc, 1.0_dp, avec)
828 ! A = orth(A)
829 CALL make_basis_lowdin(avec, nref, smat)
830
831 ! clean up
832 CALL cp_fm_release(pc)
833 CALL cp_fm_release(vec1)
834 CALL cp_fm_release(sc)
835 CALL cp_fm_release(sct)
836 CALL cp_fm_release(ctvec)
837
838 CALL timestop(handle)
839
840 END SUBROUTINE intrinsic_ao_calc
841
842! **************************************************************************************************
843!> \brief Calculate the density matrix from fm vectors using occupation numbers
844!> \param cvec ...
845!> \param density_matrix ...
846!> \param occupation ...
847!> \param uniform_occupation ...
848! **************************************************************************************************
849 SUBROUTINE iao_calculate_dmat_diag(cvec, density_matrix, occupation, uniform_occupation)
850
851 TYPE(cp_fm_type), INTENT(IN) :: cvec
852 TYPE(dbcsr_type) :: density_matrix
853 REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: occupation
854 LOGICAL, INTENT(IN) :: uniform_occupation
855
856 CHARACTER(len=*), PARAMETER :: routineN = 'iao_calculate_dmat_diag'
857
858 INTEGER :: handle, ncol
859 REAL(KIND=dp) :: alpha
860 TYPE(cp_fm_type) :: fm_tmp
861
862 CALL timeset(routinen, handle)
863
864 CALL dbcsr_set(density_matrix, 0.0_dp)
865
866 CALL cp_fm_get_info(cvec, ncol_global=ncol)
867 IF (.NOT. uniform_occupation) THEN
868 CALL cp_fm_create(fm_tmp, cvec%matrix_struct)
869 CALL cp_fm_to_fm(cvec, fm_tmp)
870 CALL cp_fm_column_scale(fm_tmp, occupation(1:ncol))
871 alpha = 1.0_dp
872 CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=density_matrix, &
873 matrix_v=cvec, matrix_g=fm_tmp, &
874 ncol=ncol, alpha=alpha)
875 CALL cp_fm_release(fm_tmp)
876 ELSE
877 alpha = occupation(1)
878 CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=density_matrix, &
879 matrix_v=cvec, ncol=ncol, alpha=alpha)
880 END IF
881
882 CALL timestop(handle)
883
884 END SUBROUTINE iao_calculate_dmat_diag
885
886! **************************************************************************************************
887!> \brief Calculate the density matrix from fm vectors using an occupation matrix
888!> \param cvec ...
889!> \param density_matrix ...
890!> \param weight ...
891!> \param occmat ...
892! **************************************************************************************************
893 SUBROUTINE iao_calculate_dmat_full(cvec, density_matrix, weight, occmat)
894
895 TYPE(cp_fm_type), INTENT(IN) :: cvec
896 TYPE(dbcsr_type) :: density_matrix
897 REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: weight
898 TYPE(cp_fm_type), INTENT(IN) :: occmat
899
900 CHARACTER(len=*), PARAMETER :: routinen = 'iao_calculate_dmat_full'
901
902 INTEGER :: handle, ic, jc, ncol
903 REAL(kind=dp) :: alpha
904 TYPE(cp_fm_struct_type), POINTER :: fm_struct
905 TYPE(cp_fm_type) :: fm1, fm2
906
907 CALL timeset(routinen, handle)
908
909 CALL dbcsr_set(density_matrix, 0.0_dp)
910
911 CALL cp_fm_struct_create(fm_struct, ncol_global=1, &
912 template_fmstruct=cvec%matrix_struct)
913 CALL cp_fm_create(fm1, fm_struct)
914 CALL cp_fm_create(fm2, fm_struct)
915 CALL cp_fm_struct_release(fm_struct)
916
917 CALL cp_fm_get_info(cvec, ncol_global=ncol)
918 DO ic = 1, ncol
919 CALL cp_fm_to_fm(cvec, fm1, ncol=1, source_start=ic, target_start=1)
920 DO jc = 1, ncol
921 CALL cp_fm_to_fm(cvec, fm2, ncol=1, source_start=jc, target_start=1)
922 CALL cp_fm_get_element(occmat, ic, jc, alpha)
923 alpha = weight(ic)*alpha
924 CALL cp_dbcsr_plus_fm_fm_t(density_matrix, fm1, fm2, ncol=1, &
925 alpha=alpha, symmetry_mode=1)
926 END DO
927 END DO
928 CALL cp_fm_release(fm1)
929 CALL cp_fm_release(fm2)
930
931 CALL timestop(handle)
932
933 END SUBROUTINE iao_calculate_dmat_full
934
935! **************************************************************************************************
936!> \brief compute the atomic charges (orthogonal basis)
937!> \param p_matrix ...
938!> \param charges ...
939! **************************************************************************************************
940 SUBROUTINE iao_charges(p_matrix, charges)
941 TYPE(dbcsr_type) :: p_matrix
942 REAL(kind=dp), DIMENSION(:) :: charges
943
944 INTEGER :: i, iblock_col, iblock_row
945 REAL(kind=dp) :: trace
946 REAL(kind=dp), DIMENSION(:, :), POINTER :: p_block
947 TYPE(dbcsr_iterator_type) :: iter
948 TYPE(mp_comm_type) :: group
949
950 charges = 0.0_dp
951
952 CALL dbcsr_iterator_start(iter, p_matrix)
953 DO WHILE (dbcsr_iterator_blocks_left(iter))
954 NULLIFY (p_block)
955 CALL dbcsr_iterator_next_block(iter, iblock_row, iblock_col, p_block)
956 cpassert(iblock_row == iblock_col)
957 trace = 0.0_dp
958 DO i = 1, SIZE(p_block, 1)
959 trace = trace + p_block(i, i)
960 END DO
961 charges(iblock_row) = trace
962 END DO
963 CALL dbcsr_iterator_stop(iter)
964
965 CALL dbcsr_get_info(p_matrix, group=group)
966 CALL group%sum(charges)
967
968 END SUBROUTINE iao_charges
969
970! **************************************************************************************************
971!> \brief Computes and prints the Cube Files for the intrinsic atomic orbitals
972!> \param qs_env ...
973!> \param print_section ...
974!> \param iao_coef ...
975!> \param basis_set_list ...
976! **************************************************************************************************
977 SUBROUTINE print_iao_cubes(qs_env, print_section, iao_coef, basis_set_list)
978 TYPE(qs_environment_type), POINTER :: qs_env
979 TYPE(section_vals_type), POINTER :: print_section
980 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: iao_coef
981 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
982
983 CHARACTER(LEN=default_path_length) :: filename, title
984 INTEGER :: i, i_rep, ispin, ivec, iw, j, n_rep, &
985 nat, natom, norb, nspins, nstart
986 INTEGER, DIMENSION(:), POINTER :: atom_list, blk_sizes, first_bas, stride
987 LOGICAL :: mpi_io
988 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
989 TYPE(cell_type), POINTER :: cell
990 TYPE(cp_logger_type), POINTER :: logger
991 TYPE(dft_control_type), POINTER :: dft_control
992 TYPE(particle_list_type), POINTER :: particles
993 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
994 TYPE(pw_c1d_gs_type) :: wf_g
995 TYPE(pw_env_type), POINTER :: pw_env
996 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
997 TYPE(pw_r3d_rs_type) :: wf_r
998 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
999 TYPE(qs_subsys_type), POINTER :: subsys
1000
1001 logger => cp_get_default_logger()
1002 stride => section_get_ivals(print_section, "STRIDE")
1003 CALL section_vals_val_get(print_section, "ATOM_LIST", n_rep_val=n_rep)
1004
1005 CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
1006 subsys=subsys, cell=cell, particle_set=particle_set, pw_env=pw_env, dft_control=dft_control)
1007 CALL qs_subsys_get(subsys, particles=particles)
1008
1009 CALL get_qs_env(qs_env=qs_env, natom=natom)
1010 ALLOCATE (blk_sizes(natom), first_bas(0:natom))
1011 CALL get_particle_set(particle_set, qs_kind_set, nsgf=blk_sizes, basis=basis_set_list)
1012 first_bas(0) = 0
1013 DO i = 1, natom
1014 first_bas(i) = first_bas(i - 1) + blk_sizes(i)
1015 END DO
1016
1017 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1018 CALL auxbas_pw_pool%create_pw(wf_r)
1019 CALL auxbas_pw_pool%create_pw(wf_g)
1020
1021 nspins = SIZE(iao_coef)
1022 nstart = min(1, n_rep)
1023
1024 DO ispin = 1, nspins
1025 DO i_rep = nstart, n_rep
1026 CALL cp_fm_get_info(iao_coef(ispin), ncol_global=norb)
1027 IF (i_rep == 0) THEN
1028 nat = natom
1029 ELSE
1030 CALL section_vals_val_get(print_section, "ATOM_LIST", i_rep_val=i_rep, i_vals=atom_list)
1031 nat = SIZE(atom_list)
1032 END IF
1033 DO i = 1, nat
1034 IF (i_rep == 0) THEN
1035 j = i
1036 ELSE
1037 j = atom_list(i)
1038 END IF
1039 cpassert(j >= 1 .AND. j <= natom)
1040 DO ivec = first_bas(j - 1) + 1, first_bas(j)
1041 WRITE (filename, '(a4,I5.5,a1,I1.1)') "IAO_", ivec, "_", ispin
1042 WRITE (title, *) "Intrinsic Atomic Orbitals ", ivec, " atom ", j, " spin ", ispin
1043 mpi_io = .true.
1044 iw = cp_print_key_unit_nr(logger, print_section, "", extension=".cube", &
1045 middle_name=trim(filename), file_position="REWIND", log_filename=.false., &
1046 mpi_io=mpi_io)
1047 CALL calculate_wavefunction(iao_coef(ispin), ivec, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
1048 cell, dft_control, particle_set, pw_env)
1049 CALL cp_pw_to_cube(wf_r, iw, title, particles=particles, stride=stride, mpi_io=mpi_io)
1050 CALL cp_print_key_finished_output(iw, logger, print_section, "", mpi_io=mpi_io)
1051 END DO
1052 END DO
1053 END DO
1054 END DO
1055 DEALLOCATE (blk_sizes, first_bas)
1056 CALL auxbas_pw_pool%give_back_pw(wf_r)
1057 CALL auxbas_pw_pool%give_back_pw(wf_g)
1058
1059 END SUBROUTINE print_iao_cubes
1060
1061! **************************************************************************************************
1062!> \brief Computes and prints the Cube Files for the intrinsic bond orbitals
1063!> \param qs_env ...
1064!> \param print_section ...
1065!> \param ibo_coef ...
1066! **************************************************************************************************
1067 SUBROUTINE print_ibo_cubes(qs_env, print_section, ibo_coef)
1068 TYPE(qs_environment_type), POINTER :: qs_env
1069 TYPE(section_vals_type), POINTER :: print_section
1070 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: ibo_coef
1071
1072 CHARACTER(LEN=default_path_length) :: filename, title
1073 INTEGER :: i, i_rep, ispin, iw, j, n_rep, norb, &
1074 nspins, nstart, nstate
1075 INTEGER, DIMENSION(:), POINTER :: state_list, stride
1076 LOGICAL :: mpi_io
1077 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1078 TYPE(cell_type), POINTER :: cell
1079 TYPE(cp_logger_type), POINTER :: logger
1080 TYPE(dft_control_type), POINTER :: dft_control
1081 TYPE(particle_list_type), POINTER :: particles
1082 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1083 TYPE(pw_c1d_gs_type) :: wf_g
1084 TYPE(pw_env_type), POINTER :: pw_env
1085 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1086 TYPE(pw_r3d_rs_type) :: wf_r
1087 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1088 TYPE(qs_subsys_type), POINTER :: subsys
1089
1090 cpassert(ASSOCIATED(print_section))
1091
1092 logger => cp_get_default_logger()
1093 stride => section_get_ivals(print_section, "STRIDE")
1094 CALL section_vals_val_get(print_section, "STATE_LIST", n_rep_val=n_rep)
1095
1096 CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
1097 subsys=subsys, cell=cell, particle_set=particle_set, pw_env=pw_env, dft_control=dft_control)
1098 CALL qs_subsys_get(subsys, particles=particles)
1099
1100 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1101 CALL auxbas_pw_pool%create_pw(wf_r)
1102 CALL auxbas_pw_pool%create_pw(wf_g)
1103
1104 nspins = SIZE(ibo_coef)
1105 nstart = min(1, n_rep)
1106
1107 DO ispin = 1, nspins
1108 DO i_rep = nstart, n_rep
1109 CALL cp_fm_get_info(ibo_coef(ispin), ncol_global=norb)
1110 IF (i_rep == 0) THEN
1111 nstate = norb
1112 ELSE
1113 CALL section_vals_val_get(print_section, "STATE_LIST", i_rep_val=i_rep, i_vals=state_list)
1114 nstate = SIZE(state_list)
1115 END IF
1116 DO i = 1, nstate
1117 IF (i_rep == 0) THEN
1118 j = i
1119 ELSE
1120 j = state_list(i)
1121 END IF
1122 cpassert(j >= 1 .AND. j <= norb)
1123 WRITE (filename, '(a4,I5.5,a1,I1.1)') "IBO_", j, "_", ispin
1124 WRITE (title, *) "Intrinsic Atomic Orbitals ", j, " spin ", ispin
1125 mpi_io = .true.
1126 iw = cp_print_key_unit_nr(logger, print_section, "", extension=".cube", &
1127 middle_name=trim(filename), file_position="REWIND", log_filename=.false., &
1128 mpi_io=mpi_io)
1129 CALL calculate_wavefunction(ibo_coef(ispin), j, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
1130 cell, dft_control, particle_set, pw_env)
1131 CALL cp_pw_to_cube(wf_r, iw, title, particles=particles, stride=stride, mpi_io=mpi_io)
1132 CALL cp_print_key_finished_output(iw, logger, print_section, "", mpi_io=mpi_io)
1133 END DO
1134 END DO
1135 END DO
1136
1137 CALL auxbas_pw_pool%give_back_pw(wf_r)
1138 CALL auxbas_pw_pool%give_back_pw(wf_g)
1139
1140 END SUBROUTINE print_ibo_cubes
1141
1142! **************************************************************************************************
1143!> \brief prints charge center and spreads for all orbitals
1144!> \param moments ...
1145!> \param nocc ...
1146!> \param print_section ...
1147!> \param iounit ...
1148! **************************************************************************************************
1149 SUBROUTINE print_center_spread(moments, nocc, print_section, iounit)
1150 REAL(kind=dp), DIMENSION(:, :, :), INTENT(IN) :: moments
1151 INTEGER, DIMENSION(:), INTENT(IN) :: nocc
1152 TYPE(section_vals_type), OPTIONAL, POINTER :: print_section
1153 INTEGER, INTENT(IN), OPTIONAL :: iounit
1154
1155 CHARACTER(LEN=default_path_length) :: filename
1156 INTEGER :: is, ispin, iw, nspin
1157 TYPE(cp_logger_type), POINTER :: logger
1158
1159 logger => cp_get_default_logger()
1160 nspin = SIZE(moments, 3)
1161
1162 IF (PRESENT(print_section)) THEN
1163 WRITE (filename, '(A18,I1.1)') "IBO_CENTERS_SPREAD"
1164 iw = cp_print_key_unit_nr(logger, print_section, "", extension=".csp", &
1165 middle_name=trim(filename), file_position="REWIND", log_filename=.false.)
1166 ELSEIF (PRESENT(iounit)) THEN
1167 iw = iounit
1168 ELSE
1169 iw = -1
1170 END IF
1171 IF (iw > 0) THEN
1172 DO ispin = 1, nspin
1173 WRITE (iw, "(T2,A,i1)") "Intrinsic Bond Orbitals: Centers and Spread for Spin ", ispin
1174 WRITE (iw, "(A7,T30,A6,T68,A7)") "State", "Center", "Spreads"
1175 DO is = 1, nocc(ispin)
1176 WRITE (iw, "(i7,3F15.8,8X,2F10.5)") is, moments(:, is, ispin)
1177 END DO
1178 END DO
1179 END IF
1180 IF (PRESENT(print_section)) THEN
1181 CALL cp_print_key_finished_output(iw, logger, print_section, "")
1182 END IF
1183
1184 END SUBROUTINE print_center_spread
1185
1186! **************************************************************************************************
1187!> \brief ...
1188!> \param qs_env ...
1189!> \param c_loc_orb ...
1190!> \param moments ...
1191! **************************************************************************************************
1192 SUBROUTINE center_spread_loc(qs_env, c_loc_orb, moments)
1193 TYPE(qs_environment_type), POINTER :: qs_env
1194 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: c_loc_orb
1195 REAL(kind=dp), DIMENSION(:, :, :), INTENT(INOUT) :: moments
1196
1197 CHARACTER(len=*), PARAMETER :: routinen = 'center_spread_loc'
1198 INTEGER, DIMENSION(6), PARAMETER :: list = (/1, 2, 3, 4, 7, 9/)
1199
1200 INTEGER :: handle, i, iop, iorb, ispin, nao, norb, &
1201 nspin
1202 REAL(kind=dp) :: xmii
1203 REAL(kind=dp), DIMENSION(3) :: rpoint
1204 TYPE(cell_type), POINTER :: cell
1205 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1206 TYPE(cp_fm_type) :: ccmat, ocvec
1207 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat
1208 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s
1209 TYPE(dbcsr_type), POINTER :: omat, smat
1210
1211 CALL timeset(routinen, handle)
1212
1213 CALL get_qs_env(qs_env=qs_env, matrix_s_kp=matrix_s)
1214 smat => matrix_s(1, 1)%matrix
1215 rpoint = 0.0_dp
1216 nspin = SIZE(c_loc_orb)
1217 moments = 0.0_dp
1218
1219 ALLOCATE (dipmat(9))
1220 DO i = 1, 9
1221 ALLOCATE (dipmat(i)%matrix)
1222 CALL dbcsr_copy(dipmat(i)%matrix, smat)
1223 CALL dbcsr_set(dipmat(i)%matrix, 0.0_dp)
1224 END DO
1225
1226 CALL build_local_moment_matrix(qs_env, dipmat, 2, rpoint)
1227
1228 DO ispin = 1, nspin
1229 CALL cp_fm_get_info(c_loc_orb(ispin), nrow_global=nao, ncol_global=norb)
1230 CALL cp_fm_create(ocvec, c_loc_orb(ispin)%matrix_struct)
1231 NULLIFY (fm_struct)
1232 CALL cp_fm_struct_create(fm_struct, nrow_global=norb, ncol_global=norb, &
1233 template_fmstruct=c_loc_orb(ispin)%matrix_struct)
1234 CALL cp_fm_create(ccmat, fm_struct)
1235 CALL cp_fm_struct_release(fm_struct)
1236 DO i = 1, 6
1237 iop = list(i)
1238 omat => dipmat(iop)%matrix
1239 CALL cp_dbcsr_sm_fm_multiply(omat, c_loc_orb(ispin), ocvec, ncol=norb)
1240 CALL parallel_gemm('T', 'N', norb, norb, nao, 1.0_dp, c_loc_orb(ispin), ocvec, &
1241 0.0_dp, ccmat)
1242 DO iorb = 1, norb
1243 CALL cp_fm_get_element(ccmat, iorb, iorb, xmii)
1244 IF (iop <= 3) THEN
1245 moments(iop, iorb, ispin) = moments(iop, iorb, ispin) + xmii
1246 moments(4, iorb, ispin) = moments(4, iorb, ispin) - xmii**2
1247 ELSE
1248 moments(4, iorb, ispin) = moments(4, iorb, ispin) + xmii
1249 END IF
1250 END DO
1251 END DO
1252 CALL cp_fm_release(ocvec)
1253 CALL cp_fm_release(ccmat)
1254 END DO
1255
1256 DO i = 1, 9
1257 CALL dbcsr_release(dipmat(i)%matrix)
1258 DEALLOCATE (dipmat(i)%matrix)
1259 END DO
1260 DEALLOCATE (dipmat)
1261
1262 CALL get_qs_env(qs_env=qs_env, cell=cell)
1263 DO ispin = 1, nspin
1264 DO iorb = 1, norb
1265 moments(1:3, iorb, ispin) = pbc(moments(1:3, iorb, ispin), cell)
1266 END DO
1267 END DO
1268
1269 CALL timestop(handle)
1270
1271 END SUBROUTINE center_spread_loc
1272
1273! **************************************************************************************************
1274!> \brief ...
1275!> \param qs_env ...
1276!> \param c_loc_orb ...
1277!> \param moments ...
1278! **************************************************************************************************
1279 SUBROUTINE center_spread_berry(qs_env, c_loc_orb, moments)
1280 TYPE(qs_environment_type), POINTER :: qs_env
1281 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: c_loc_orb
1282 REAL(kind=dp), DIMENSION(:, :, :), INTENT(INOUT) :: moments
1283
1284 CHARACTER(len=*), PARAMETER :: routinen = 'center_spread_berry'
1285
1286 COMPLEX(KIND=dp) :: z
1287 INTEGER :: dim_op, handle, i, idir, ispin, istate, &
1288 j, jdir, nao, norb, nspin
1289 REAL(dp), DIMENSION(3) :: c, cpbc
1290 REAL(dp), DIMENSION(6) :: weights
1291 REAL(kind=dp) :: imagpart, realpart, spread_i, spread_ii
1292 TYPE(cell_type), POINTER :: cell
1293 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1294 TYPE(cp_fm_type) :: opvec
1295 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: zij
1296 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1297 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set
1298
1299 CALL timeset(routinen, handle)
1300
1301 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, cell=cell)
1302
1303 IF (cell%orthorhombic) THEN
1304 dim_op = 3
1305 ELSE
1306 dim_op = 6
1307 END IF
1308 ALLOCATE (op_sm_set(2, dim_op))
1309 DO i = 1, dim_op
1310 DO j = 1, 2
1311 NULLIFY (op_sm_set(j, i)%matrix)
1312 ALLOCATE (op_sm_set(j, i)%matrix)
1313 CALL dbcsr_copy(op_sm_set(j, i)%matrix, matrix_s(1)%matrix)
1314 CALL dbcsr_set(op_sm_set(j, i)%matrix, 0.0_dp)
1315 END DO
1316 END DO
1317 CALL initialize_weights(cell, weights)
1318
1319 CALL compute_berry_operator(qs_env, cell, op_sm_set, dim_op)
1320
1321 nspin = SIZE(c_loc_orb, 1)
1322 DO ispin = 1, nspin
1323 CALL cp_fm_get_info(c_loc_orb(ispin), nrow_global=nao, ncol_global=norb)
1324 CALL cp_fm_create(opvec, c_loc_orb(ispin)%matrix_struct)
1325 NULLIFY (fm_struct)
1326 CALL cp_fm_struct_create(fm_struct, nrow_global=norb, ncol_global=norb, &
1327 template_fmstruct=c_loc_orb(ispin)%matrix_struct)
1328 ALLOCATE (zij(2, dim_op))
1329
1330 ! Compute zij here
1331 DO i = 1, dim_op
1332 DO j = 1, 2
1333 CALL cp_fm_create(zij(j, i), fm_struct)
1334 CALL cp_fm_set_all(zij(j, i), 0.0_dp)
1335 CALL cp_dbcsr_sm_fm_multiply(op_sm_set(j, i)%matrix, c_loc_orb(ispin), opvec, ncol=norb)
1336 CALL parallel_gemm("T", "N", norb, norb, nao, 1.0_dp, c_loc_orb(ispin), opvec, 0.0_dp, zij(j, i))
1337 END DO
1338 END DO
1339
1340 CALL cp_fm_struct_release(fm_struct)
1341 CALL cp_fm_release(opvec)
1342
1343 DO istate = 1, norb
1344 c = 0.0_dp
1345 spread_i = 0.0_dp
1346 spread_ii = 0.0_dp
1347 DO jdir = 1, dim_op
1348 CALL cp_fm_get_element(zij(1, jdir), istate, istate, realpart)
1349 CALL cp_fm_get_element(zij(2, jdir), istate, istate, imagpart)
1350 z = cmplx(realpart, imagpart, dp)
1351 spread_i = spread_i - weights(jdir)* &
1352 log(realpart*realpart + imagpart*imagpart)/twopi/twopi
1353 spread_ii = spread_ii + weights(jdir)* &
1354 (1.0_dp - (realpart*realpart + imagpart*imagpart))/twopi/twopi
1355 IF (jdir < 4) THEN
1356 DO idir = 1, 3
1357 c(idir) = c(idir) + &
1358 (cell%hmat(idir, jdir)/twopi)*aimag(log(z))
1359 END DO
1360 END IF
1361 END DO
1362 cpbc = pbc(c, cell)
1363 moments(1:3, istate, ispin) = cpbc(1:3)
1364 moments(4, istate, ispin) = spread_i
1365 moments(5, istate, ispin) = spread_ii
1366 END DO
1367
1368 CALL cp_fm_release(zij)
1369
1370 END DO
1371
1372 DO i = 1, dim_op
1373 DO j = 1, 2
1374 CALL dbcsr_release(op_sm_set(j, i)%matrix)
1375 DEALLOCATE (op_sm_set(j, i)%matrix)
1376 END DO
1377 END DO
1378 DEALLOCATE (op_sm_set)
1379
1380 CALL timestop(handle)
1381
1382 END SUBROUTINE center_spread_berry
1383
1384! **************************************************************************************************
1385!> \brief ...
1386!> \param qs_env ...
1387!> \param oce_basis_set_list ...
1388!> \param smat_kind ...
1389!> \param sxo ...
1390!> \param iao_coef ...
1391!> \param oce_atom ...
1392!> \param unit_nr ...
1393! **************************************************************************************************
1394 SUBROUTINE iao_oce_expansion(qs_env, oce_basis_set_list, smat_kind, sxo, iao_coef, oce_atom, unit_nr)
1395 TYPE(qs_environment_type), POINTER :: qs_env
1396 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: oce_basis_set_list
1397 TYPE(cp_2d_r_p_type), DIMENSION(:) :: smat_kind
1398 TYPE(dbcsr_p_type), DIMENSION(:) :: sxo
1399 TYPE(cp_fm_type), DIMENSION(:) :: iao_coef
1400 TYPE(cp_2d_r_p_type), DIMENSION(:, :) :: oce_atom
1401 INTEGER, INTENT(IN) :: unit_nr
1402
1403 CHARACTER(len=*), PARAMETER :: routinen = 'iao_oce_expansion'
1404
1405 INTEGER :: handle, i, i1, i2, iao, iatom, ikind, &
1406 iset, ishell, ispin, l, m, maxl, n, &
1407 natom, nkind, noce, ns, nset, nsgf, &
1408 nspin
1409 INTEGER, DIMENSION(:), POINTER :: iao_blk_sizes, nshell, oce_blk_sizes, &
1410 orb_blk_sizes
1411 INTEGER, DIMENSION(:, :), POINTER :: first_sgf, last_sgf, lval
1412 LOGICAL :: found
1413 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ev, vector
1414 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: amat, bmat, filter, oce_comp, prol, vec
1415 REAL(kind=dp), DIMENSION(:, :), POINTER :: ablock
1416 TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:) :: sinv_kind
1417 TYPE(dbcsr_distribution_type) :: dbcsr_dist
1418 TYPE(dbcsr_type) :: iao_vec, sx_vec
1419 TYPE(gto_basis_set_type), POINTER :: oce_basis
1420 TYPE(mp_comm_type) :: group
1421 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1422 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1423 TYPE(qs_ks_env_type), POINTER :: ks_env
1424
1425 CALL timeset(routinen, handle)
1426
1427 ! basis sets: block sizes
1428 CALL dbcsr_get_info(sxo(1)%matrix, row_blk_size=oce_blk_sizes, col_blk_size=orb_blk_sizes, &
1429 distribution=dbcsr_dist)
1430 CALL get_qs_env(qs_env=qs_env, ks_env=ks_env, natom=natom)
1431 CALL get_ks_env(ks_env=ks_env, particle_set=particle_set, qs_kind_set=qs_kind_set)
1432 ALLOCATE (iao_blk_sizes(natom))
1433 DO iatom = 1, natom
1434 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1435 CALL get_qs_kind(qs_kind_set(ikind), nsgf=ns, basis_type="MIN")
1436 iao_blk_sizes(iatom) = ns
1437 END DO
1438
1439 CALL dbcsr_create(iao_vec, name="IAO_VEC", dist=dbcsr_dist, &
1440 matrix_type=dbcsr_type_no_symmetry, row_blk_size=orb_blk_sizes, &
1441 col_blk_size=iao_blk_sizes)
1442 CALL dbcsr_create(sx_vec, name="SX_VEC", dist=dbcsr_dist, &
1443 matrix_type=dbcsr_type_no_symmetry, row_blk_size=oce_blk_sizes, &
1444 col_blk_size=iao_blk_sizes)
1445 CALL dbcsr_reserve_diag_blocks(matrix=sx_vec)
1446
1447 nkind = SIZE(smat_kind)
1448 ALLOCATE (sinv_kind(nkind))
1449 DO ikind = 1, nkind
1450 noce = SIZE(smat_kind(ikind)%array, 1)
1451 ALLOCATE (sinv_kind(ikind)%array(noce, noce))
1452 sinv_kind(ikind)%array = smat_kind(ikind)%array
1453 CALL invmat_symm(sinv_kind(ikind)%array)
1454 END DO
1455 CALL dbcsr_get_info(iao_vec, group=group)
1456
1457 nspin = SIZE(iao_coef, 1)
1458 ALLOCATE (oce_comp(natom, nspin))
1459 oce_comp = 0.0_dp
1460 DO ispin = 1, nspin
1461 CALL copy_fm_to_dbcsr(iao_coef(ispin), iao_vec)
1462 CALL dbcsr_multiply("N", "N", 1.0_dp, sxo(1)%matrix, iao_vec, 0.0_dp, sx_vec, &
1463 retain_sparsity=.true.)
1464 DO iatom = 1, natom
1465 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1466 CALL dbcsr_get_block_p(matrix=sx_vec, &
1467 row=iatom, col=iatom, block=ablock, found=found)
1468 IF (found) THEN
1469 n = SIZE(ablock, 1)
1470 m = SIZE(ablock, 2)
1471 ablock = matmul(sinv_kind(ikind)%array, ablock)
1472 ALLOCATE (amat(n, m), bmat(m, m), ev(m), vec(m, m))
1473 amat(1:n, 1:m) = matmul(smat_kind(ikind)%array(1:n, 1:n), ablock(1:n, 1:m))
1474 bmat(1:m, 1:m) = matmul(transpose(ablock(1:n, 1:m)), amat(1:n, 1:m))
1475 CALL jacobi(bmat, ev, vec)
1476 oce_comp(iatom, ispin) = sum(ev(1:m))/real(m, kind=dp)
1477 DO i = 1, m
1478 ev(i) = 1._dp/sqrt(ev(i))
1479 bmat(1:m, i) = vec(1:m, i)*ev(i)
1480 END DO
1481 bmat(1:m, 1:m) = matmul(bmat(1:m, 1:m), transpose(vec(1:m, 1:m)))
1482 ablock(1:n, 1:m) = matmul(ablock(1:n, 1:m), bmat(1:m, 1:m))
1483 DEALLOCATE (amat, bmat, ev, vec)
1484 END IF
1485 END DO
1486 CALL dbcsr_replicate_all(sx_vec)
1487 DO iatom = 1, natom
1488 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1489 CALL dbcsr_get_block_p(matrix=sx_vec, &
1490 row=iatom, col=iatom, block=ablock, found=found)
1491 cpassert(found)
1492 n = SIZE(ablock, 1)
1493 m = SIZE(ablock, 2)
1494 ALLOCATE (oce_atom(iatom, ispin)%array(n, m))
1495 oce_atom(iatom, ispin)%array = ablock
1496 END DO
1497 END DO
1498
1499 CALL group%sum(oce_comp)
1500 IF (unit_nr > 0) THEN
1501 DO iatom = 1, natom
1502 WRITE (unit_nr, "(T4,A,I6,T30,A,2F12.4)") "Atom:", iatom, " Completeness: ", oce_comp(iatom, 1:nspin)
1503 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1504 oce_basis => oce_basis_set_list(ikind)%gto_basis_set
1505 CALL get_gto_basis_set(oce_basis, nset=nset, nshell=nshell, nsgf=nsgf, maxl=maxl, &
1506 l=lval, first_sgf=first_sgf, last_sgf=last_sgf)
1507 ALLOCATE (filter(nsgf, 0:maxl), vector(nsgf), prol(0:maxl, nspin))
1508 filter = 0.0_dp
1509 DO iset = 1, nset
1510 DO ishell = 1, nshell(iset)
1511 l = lval(ishell, iset)
1512 i1 = first_sgf(ishell, iset)
1513 i2 = last_sgf(ishell, iset)
1514 filter(i1:i2, l) = 1.0_dp
1515 END DO
1516 END DO
1517 !
1518 n = SIZE(oce_atom(iatom, 1)%array, 1)
1519 m = SIZE(oce_atom(iatom, 1)%array, 2)
1520 cpassert(n == nsgf)
1521 DO iao = 1, m
1522 prol = 0.0_dp
1523 DO ispin = 1, nspin
1524 DO l = 0, maxl
1525 vector(1:n) = oce_atom(iatom, ispin)%array(1:n, iao)*filter(1:n, l)
1526 prol(l, ispin) = sum(matmul(smat_kind(ikind)%array(1:n, 1:n), vector(1:n))*vector(1:n))
1527 END DO
1528 END DO
1529 WRITE (unit_nr, "(T4,I3,T15,A,T39,(6F7.4))") iao, " l-contributions:", (sum(prol(l, :)), l=0, maxl)
1530 END DO
1531 DEALLOCATE (filter, vector, prol)
1532 END DO
1533 WRITE (unit_nr, *)
1534 END IF
1535
1536 DEALLOCATE (oce_comp)
1537 DO ikind = 1, nkind
1538 DEALLOCATE (sinv_kind(ikind)%array)
1539 END DO
1540 DEALLOCATE (sinv_kind)
1541 DEALLOCATE (iao_blk_sizes)
1542 CALL dbcsr_release(iao_vec)
1543 CALL dbcsr_release(sx_vec)
1544
1545 CALL timestop(handle)
1546
1547 END SUBROUTINE iao_oce_expansion
1548
1549! **************************************************************************************************
1550!> \brief ...
1551!> \param smat_kind ...
1552!> \param basis_set_list ...
1553! **************************************************************************************************
1554 SUBROUTINE oce_overlap_matrix(smat_kind, basis_set_list)
1555 TYPE(cp_2d_r_p_type), DIMENSION(:) :: smat_kind
1556 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
1557
1558 CHARACTER(len=*), PARAMETER :: routinen = 'oce_overlap_matrix'
1559
1560 INTEGER :: handle, ikind, iset, jset, ldsab, m1, &
1561 m2, n1, n2, ncoa, ncob, nkind, nseta, &
1562 sgfa, sgfb
1563 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgfa, nsgfa
1564 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
1565 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: oint, owork
1566 REAL(kind=dp), DIMENSION(3) :: rab
1567 REAL(kind=dp), DIMENSION(:, :), POINTER :: rpgfa, scon_a, smat, zeta
1568 TYPE(gto_basis_set_type), POINTER :: basis_set
1569
1570 CALL timeset(routinen, handle)
1571
1572 rab(1:3) = 0.0_dp
1573
1574 nkind = SIZE(smat_kind)
1575 ldsab = 0
1576 DO ikind = 1, nkind
1577 basis_set => basis_set_list(ikind)%gto_basis_set
1578 cpassert(ASSOCIATED(basis_set))
1579 CALL get_gto_basis_set(gto_basis_set=basis_set, maxco=m1, nsgf=m2)
1580 ldsab = max(m1, m2, ldsab)
1581 END DO
1582
1583 ALLOCATE (oint(ldsab, ldsab), owork(ldsab, ldsab))
1584
1585 DO ikind = 1, nkind
1586 basis_set => basis_set_list(ikind)%gto_basis_set
1587 cpassert(ASSOCIATED(basis_set))
1588 smat => smat_kind(ikind)%array
1589 smat = 0.0_dp
1590 ! basis ikind
1591 first_sgfa => basis_set%first_sgf
1592 la_max => basis_set%lmax
1593 la_min => basis_set%lmin
1594 npgfa => basis_set%npgf
1595 nseta = basis_set%nset
1596 nsgfa => basis_set%nsgf_set
1597 rpgfa => basis_set%pgf_radius
1598 scon_a => basis_set%scon
1599 zeta => basis_set%zet
1600
1601 DO iset = 1, nseta
1602
1603 ncoa = npgfa(iset)*ncoset(la_max(iset))
1604 n1 = npgfa(iset)*(ncoset(la_max(iset)) - ncoset(la_min(iset) - 1))
1605 sgfa = first_sgfa(1, iset)
1606
1607 DO jset = 1, nseta
1608
1609 ncob = npgfa(jset)*ncoset(la_max(jset))
1610 n2 = npgfa(jset)*(ncoset(la_max(jset)) - ncoset(la_min(jset) - 1))
1611 sgfb = first_sgfa(1, jset)
1612
1613 ! calculate integrals and derivatives
1614 CALL overlap_ab(la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
1615 la_max(jset), la_min(jset), npgfa(jset), rpgfa(:, jset), zeta(:, jset), &
1616 rab, sab=oint(:, :))
1617 ! Contraction
1618 CALL contraction(oint(:, :), owork, ca=scon_a(:, sgfa:), na=n1, ma=nsgfa(iset), &
1619 cb=scon_a(:, sgfb:), nb=n2, mb=nsgfa(jset), fscale=1.0_dp, trans=.false.)
1620 CALL block_add("IN", owork, nsgfa(iset), nsgfa(jset), smat, &
1621 sgfa, sgfb, trans=.false.)
1622
1623 END DO
1624 END DO
1625
1626 END DO
1627 DEALLOCATE (oint, owork)
1628
1629 CALL timestop(handle)
1630
1631 END SUBROUTINE oce_overlap_matrix
1632
1633! **************************************************************************************************
1634!> \brief 2 by 2 rotation optimization for the Pipek-Mezey operator
1635!> \param zij_fm_set ...
1636!> \param vectors ...
1637!> \param order ...
1638!> \param accuracy ...
1639!> \param unit_nr ...
1640!> \par History
1641!> 05-2005 created
1642!> 10-2023 adapted from jacobi_rotation_pipek [JGH]
1643!> \author MI
1644! **************************************************************************************************
1645 SUBROUTINE pm_localization(zij_fm_set, vectors, order, accuracy, unit_nr)
1646
1647 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: zij_fm_set
1648 TYPE(cp_fm_type), INTENT(IN) :: vectors
1649 INTEGER, INTENT(IN) :: order
1650 REAL(kind=dp), INTENT(IN) :: accuracy
1651 INTEGER, INTENT(IN) :: unit_nr
1652
1653 INTEGER, PARAMETER :: max_sweeps = 250
1654
1655 INTEGER :: iatom, istate, jstate, natom, nstate, &
1656 sweeps
1657 REAL(kind=dp) :: aij, bij, ct, ftarget, mii, mij, mjj, &
1658 st, t1, t2, theta, tolerance, tt
1659 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: fdiag
1660 TYPE(cp_fm_type) :: rmat
1661
1662 CALL cp_fm_create(rmat, zij_fm_set(1, 1)%matrix_struct)
1663 CALL cp_fm_set_all(rmat, 0.0_dp, 1.0_dp)
1664
1665 CALL cp_fm_get_info(rmat, nrow_global=nstate)
1666 ALLOCATE (fdiag(nstate))
1667 tolerance = 1.0e10_dp
1668 sweeps = 0
1669 natom = SIZE(zij_fm_set, 1)
1670 IF (unit_nr > 0) THEN
1671 WRITE (unit_nr, '(A,T30,A,T45,A,T63,A,T77,A)') &
1672 " Jacobi Localization ", "Sweep", "Functional", "Gradient", "Time"
1673 END IF
1674 ! do jacobi sweeps until converged
1675 DO sweeps = 1, max_sweeps
1676 t1 = m_walltime()
1677 tolerance = 0.0_dp
1678 DO istate = 1, nstate
1679 DO jstate = istate + 1, nstate
1680 aij = 0.0_dp
1681 bij = 0.0_dp
1682 DO iatom = 1, natom
1683 CALL cp_fm_get_element(zij_fm_set(iatom, 1), istate, istate, mii)
1684 CALL cp_fm_get_element(zij_fm_set(iatom, 1), istate, jstate, mij)
1685 CALL cp_fm_get_element(zij_fm_set(iatom, 1), jstate, jstate, mjj)
1686 IF (order == 2) THEN
1687 aij = aij + 4._dp*mij**2 - (mii - mjj)**2
1688 bij = bij + 4._dp*mij*(mii - mjj)
1689 ELSEIF (order == 4) THEN
1690 aij = aij - mii**4 - mjj**4 + 6._dp*(mii**2 + mjj**2)*mij**2 + &
1691 mii**3*mjj + mii*mjj**3
1692 bij = bij + 4._dp*mij*(mii**3 - mjj**3)
1693 ELSE
1694 cpabort("PM order")
1695 END IF
1696 END DO
1697 IF ((aij**2 + bij**2) < 1.e-10_dp) cycle
1698 tolerance = tolerance + bij**2
1699 theta = 0.25_dp*atan2(bij, -aij)
1700 ct = cos(theta)
1701 st = sin(theta)
1702
1703 CALL cp_fm_rot_cols(rmat, istate, jstate, ct, st)
1704
1705 DO iatom = 1, natom
1706 CALL cp_fm_rot_cols(zij_fm_set(iatom, 1), istate, jstate, ct, st)
1707 CALL cp_fm_rot_rows(zij_fm_set(iatom, 1), istate, jstate, ct, st)
1708 END DO
1709 END DO
1710 END DO
1711 ftarget = 0.0_dp
1712 DO iatom = 1, natom
1713 CALL cp_fm_get_diag(zij_fm_set(iatom, 1), fdiag)
1714 ftarget = ftarget + sum(fdiag**order)
1715 END DO
1716 ftarget = ftarget**(1._dp/order)
1717 tolerance = sqrt(tolerance)
1718 t2 = m_walltime()
1719 tt = t2 - t1
1720 IF (unit_nr > 0) THEN
1721 WRITE (unit_nr, '(T31,I4,T39,F16.8,T55,G16.8,T71,F10.2)') sweeps, ftarget, tolerance, tt
1722 END IF
1723 IF (tolerance < accuracy) EXIT
1724 END DO
1725 DEALLOCATE (fdiag)
1726
1727 CALL rotate_orbitals(rmat, vectors)
1728 CALL cp_fm_release(rmat)
1729
1730 END SUBROUTINE pm_localization
1731! **************************************************************************************************
1732
1733END MODULE iao_analysis
ai_contraction::block_add
Definition ai_contraction.F:43
ai_contraction::contraction
Definition ai_contraction.F:31
cell_types::pbc
Definition cell_types.F:92
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
iao_analysis::iao_calculate_dmat
Definition iao_analysis.F:128
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
ai_contraction
Set of routines to: Contract integrals over primitive Gaussians Decontract (density) matrices Trace m...
Definition ai_contraction.F:18
ai_overlap
Calculation of the overlap integrals over Cartesian Gaussian-type functions.
Definition ai_overlap.F:18
ai_overlap::overlap_ab
subroutine, public overlap_ab(la_max, la_min, npgfa, rpgfa, zeta, lb_max, lb_min, npgfb, rpgfb, zetb, rab, sab, dab, ddab)
Calculation of the two-center overlap integrals [a|b] over Cartesian Gaussian-type functions....
Definition ai_overlap.F:680
atomic_charges
simple routine to print charges for all atomic charge methods (currently mulliken,...
Definition atomic_charges.F:14
atomic_charges::print_atomic_charges
subroutine, public print_atomic_charges(particle_set, qs_kind_set, scr, title, electronic_charges, atomic_charges)
generates a unified output format for atomic charges
Definition atomic_charges.F:48
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
auto_basis
Automatic generation of auxiliary basis sets of different kind.
Definition auto_basis.F:15
auto_basis::create_oce_basis
subroutine, public create_oce_basis(oce_basis, orb_basis, lmax_oce, nbas_oce)
...
Definition auto_basis.F:405
basis_set_types
Definition basis_set_types.F:15
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum)
...
Definition basis_set_types.F:624
basis_set_types::deallocate_gto_basis_set
subroutine, public deallocate_gto_basis_set(gto_basis_set)
...
Definition basis_set_types.F:169
basis_set_types::init_orb_basis_set
subroutine, public init_orb_basis_set(gto_basis_set)
Initialise a Gaussian-type orbital (GTO) basis set data set.
Definition basis_set_types.F:1082
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::knizia2013
integer, save, public knizia2013
Definition bibliography.F:36
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_array_utils
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Definition cp_array_utils.F:18
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_iterator_next_block
subroutine, public dbcsr_iterator_next_block(iterator, row, column, block, block_number_argument_has_been_removed, row_size, col_size, row_offset, col_offset)
...
Definition cp_dbcsr_api.F:956
cp_dbcsr_api::dbcsr_iterator_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:930
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1027
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:679
cp_dbcsr_api::dbcsr_multiply
subroutine, public dbcsr_multiply(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)
...
Definition cp_dbcsr_api.F:1073
cp_dbcsr_api::dbcsr_replicate_all
subroutine, public dbcsr_replicate_all(matrix)
...
Definition cp_dbcsr_api.F:1133
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:794
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:989
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1181
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1119
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_trace
subroutine, public dbcsr_trace(matrix, trace)
Computes the trace of the given matrix, also known as the sum of its diagonal elements.
Definition cp_dbcsr_contrib.F:412
cp_dbcsr_contrib::dbcsr_reserve_diag_blocks
subroutine, public dbcsr_reserve_diag_blocks(matrix)
Reserves all diagonal blocks.
Definition cp_dbcsr_contrib.F:255
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_dbcsr_operations::cp_dbcsr_plus_fm_fm_t
subroutine, public cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
performs the multiplication sparse_matrix+dense_mat*dens_mat^T if matrix_g is not explicitly given,...
Definition cp_dbcsr_operations.F:695
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:111
cp_fm_basic_linalg
basic linear algebra operations for full matrices
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_rot_rows
subroutine, public cp_fm_rot_rows(matrix, irow, jrow, cs, sn)
Applies a planar rotation defined by cs and sn to the i'th and j'th rows.
Definition cp_fm_basic_linalg.F:2879
cp_fm_basic_linalg::cp_fm_column_scale
subroutine, public cp_fm_column_scale(matrixa, scaling)
scales column i of matrix a with scaling(i)
Definition cp_fm_basic_linalg.F:1885
cp_fm_basic_linalg::cp_fm_rot_cols
subroutine, public cp_fm_rot_cols(matrix, icol, jcol, cs, sn)
Applies a planar rotation defined by cs and sn to the i'th and j'th columnns.
Definition cp_fm_basic_linalg.F:2921
cp_fm_basic_linalg::cp_fm_geadd
subroutine, public cp_fm_geadd(alpha, trans, matrix_a, beta, matrix_b)
interface to BLACS geadd: matrix_b = beta*matrix_b + alpha*opt(matrix_a) where opt(matrix_a) can be e...
Definition cp_fm_basic_linalg.F:271
cp_fm_basic_linalg::cp_fm_invert
subroutine, public cp_fm_invert(matrix_a, matrix_inverse, det_a, eps_svd, eigval)
Inverts a cp_fm_type matrix, optionally returning the determinant of the input matrix.
Definition cp_fm_basic_linalg.F:2019
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_diag
subroutine, public cp_fm_get_diag(matrix, diag)
returns the diagonal elements of a fm
Definition cp_fm_types.F:563
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1009
cp_fm_types::cp_fm_get_element
subroutine, public cp_fm_get_element(matrix, irow_global, icol_global, alpha, local)
returns an element of a fm this value is valid on every cpu using this call is expensive
Definition cp_fm_types.F:636
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:528
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_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
iao_analysis
Calculate intrinsic atomic orbitals and analyze wavefunctions.
Definition iao_analysis.F:14
iao_analysis::iao_wfn_analysis
subroutine, public iao_wfn_analysis(qs_env, iao_env, unit_nr, c_iao_coef, mos, bond_centers)
...
Definition iao_analysis.F:147
iao_analysis::print_center_spread
subroutine, public print_center_spread(moments, nocc, print_section, iounit)
prints charge center and spreads for all orbitals
Definition iao_analysis.F:1150
iao_analysis::iao_charges
subroutine, public iao_charges(p_matrix, charges)
compute the atomic charges (orthogonal basis)
Definition iao_analysis.F:941
iao_types
Calculate ntrinsic atomic orbitals and analyze wavefunctions.
Definition iao_types.F:14
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_iaoloc_enone
integer, parameter, public do_iaoloc_enone
Definition input_constants.F:661
input_constants::do_iaoloc_pm2
integer, parameter, public do_iaoloc_pm2
Definition input_constants.F:661
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_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
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
list
An array-based list which grows on demand. When the internal array is full, a new array of twice the ...
Definition list.F:24
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_walltime
real(kind=dp) function, public m_walltime()
returns time from a real-time clock, protected against rolling early/easily
Definition machine.F:147
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition mathconstants.F:112
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
mathlib::jacobi
subroutine, public jacobi(a, d, v)
Jacobi matrix diagonalization. The eigenvalues are returned in vector d and the eigenvectors are retu...
Definition mathlib.F:1468
mathlib::invmat_symm
subroutine, public invmat_symm(a, potrf, uplo)
returns inverse of real symmetric, positive definite matrix
Definition mathlib.F:580
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
min_basis_set
generate or use from input minimal basis set
Definition min_basis_set.F:14
min_basis_set::create_minbas_set
subroutine, public create_minbas_set(qs_env, unit_nr, basis_type, primitive)
...
Definition min_basis_set.F:51
molden_utils
Functions handling the MOLDEN format. Split from mode_selective.
Definition molden_utils.F:12
molden_utils::write_mos_molden
subroutine, public write_mos_molden(mos, qs_kind_set, particle_set, print_section)
Write out the MOs in molden format for visualisation.
Definition molden_utils.F:65
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_types
Define the data structure for the particle information.
Definition particle_types.F:19
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_collocate_density
Calculate the plane wave density by collocating the primitive Gaussian functions (pgf).
Definition qs_collocate_density.F:38
qs_collocate_density::calculate_wavefunction
subroutine, public calculate_wavefunction(mo_vectors, ivector, rho, rho_gspace, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, pw_env, basis_type)
maps a given wavefunction on the grid
Definition qs_collocate_density.F:2854
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
qs_interactions
Calculate the interaction radii for the operator matrix calculation.
Definition qs_interactions.F:17
qs_interactions::init_interaction_radii_orb_basis
subroutine, public init_interaction_radii_orb_basis(orb_basis_set, eps_pgf_orb, eps_pgf_short)
...
Definition qs_interactions.F:426
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:454
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:333
qs_loc_utils
Some utilities for the construction of the localization environment.
Definition qs_loc_utils.F:13
qs_loc_utils::compute_berry_operator
subroutine, public compute_berry_operator(qs_env, cell, op_sm_set, dim_op)
Computes the Berry operator for periodic systems used to define the spread of the MOS Here the matrix...
Definition qs_loc_utils.F:485
qs_localization_methods
Localization methods such as 2x2 Jacobi rotations Steepest Decents Conjugate Gradient.
Definition qs_localization_methods.F:18
qs_localization_methods::rotate_orbitals
subroutine, public rotate_orbitals(rmat, vectors)
...
Definition qs_localization_methods.F:1398
qs_localization_methods::initialize_weights
subroutine, public initialize_weights(cell, weights)
...
Definition qs_localization_methods.F:261
qs_localization_methods::scdm_qrfact
subroutine, public scdm_qrfact(vectors)
...
Definition qs_localization_methods.F:3030
qs_mo_methods
collects routines that perform operations directly related to MOs
Definition qs_mo_methods.F:14
qs_mo_methods::make_basis_lowdin
subroutine, public make_basis_lowdin(vmatrix, ncol, matrix_s)
return a set of S orthonormal vectors (C^T S C == 1) where a Loedwin transformation is applied to kee...
Definition qs_mo_methods.F:298
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::set_mo_set
subroutine, public set_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, uniform_occupation, kts, mu, flexible_electron_count)
Set the components of a MO set data structure.
Definition qs_mo_types.F:452
qs_mo_types::allocate_mo_set
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition qs_mo_types.F:206
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:352
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
qs_mo_types::init_mo_set
subroutine, public init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name)
initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this ...
Definition qs_mo_types.F:245
qs_moments
Calculates the moment integrals <a|r^m|b> and <a|r x d/dr|b>
Definition qs_moments.F:14
qs_moments::build_local_moment_matrix
subroutine, public build_local_moment_matrix(qs_env, moments, nmoments, ref_point, ref_points, basis_type)
...
Definition qs_moments.F:560
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_neighbor_list_types::release_neighbor_list_sets
subroutine, public release_neighbor_list_sets(nlists)
releases an array of neighbor_list_sets
Definition qs_neighbor_list_types.F:1097
qs_neighbor_lists
Generate the atomic neighbor lists.
Definition qs_neighbor_lists.F:19
qs_neighbor_lists::setup_neighbor_list
subroutine, public setup_neighbor_list(ab_list, basis_set_a, basis_set_b, qs_env, mic, symmetric, molecular, operator_type)
Build a neighborlist.
Definition qs_neighbor_lists.F:1466
qs_overlap
Calculation of overlap matrix, its derivatives and forces.
Definition qs_overlap.F:19
qs_overlap::build_overlap_matrix_simple
subroutine, public build_overlap_matrix_simple(ks_env, matrix_s, basis_set_list_a, basis_set_list_b, sab_nl)
Calculation of the overlap matrix over Cartesian Gaussian functions.
Definition qs_overlap.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
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_p_type
Definition basis_set_types.F:94
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_array_utils::cp_2d_r_p_type
represent a pointer to a 2d array
Definition cp_array_utils.F:109
cp_control_types::dft_control_type
Definition cp_control_types.F:570
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:180
cp_dbcsr_api::dbcsr_iterator_type
Definition cp_dbcsr_api.F:186
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
iao_types::iao_env_type
Definition iao_types.F:31
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_comm_type
Definition message_passing.F:189
particle_list_types::particle_list_type
represent a list of objects
Definition particle_list_types.F:46
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:136
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56