(git:374b731)
Loading...
Searching...
No Matches
iao_analysis.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief 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_operations, ONLY: copy_dbcsr_to_fm,&
34 copy_fm_to_dbcsr,&
35 cp_dbcsr_plus_fm_fm_t,&
36 cp_dbcsr_sm_fm_multiply,&
37 dbcsr_deallocate_matrix_set
38 USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
39 cp_fm_geadd,&
40 cp_fm_invert,&
41 cp_fm_rot_cols,&
42 cp_fm_rot_rows
43 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
44 cp_fm_struct_release,&
45 cp_fm_struct_type
46 USE cp_fm_types, ONLY: cp_fm_create,&
47 cp_fm_get_diag,&
48 cp_fm_get_element,&
49 cp_fm_get_info,&
50 cp_fm_release,&
51 cp_fm_set_all,&
52 cp_fm_to_fm,&
53 cp_fm_type
54 USE cp_log_handling, ONLY: cp_get_default_logger,&
55 cp_logger_type
56 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
57 cp_print_key_unit_nr
58 USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
59 USE dbcsr_api, ONLY: &
60 dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_get_block_p, dbcsr_get_info, &
61 dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_start, &
62 dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, dbcsr_p_type, dbcsr_release, &
63 dbcsr_replicate_all, dbcsr_reserve_diag_blocks, dbcsr_set, dbcsr_trace, dbcsr_type, &
64 dbcsr_type_no_symmetry
65 USE iao_types, ONLY: iao_env_type
66 USE input_constants, ONLY: do_iaoloc_enone,&
67 do_iaoloc_pm2
68 USE input_section_types, ONLY: section_get_ivals,&
69 section_vals_get,&
70 section_vals_type,&
71 section_vals_val_get
72 USE kinds, ONLY: default_path_length,&
73 default_string_length,&
74 dp
75 USE machine, ONLY: m_walltime
76 USE mathconstants, ONLY: twopi
77 USE mathlib, ONLY: invmat_symm,&
78 jacobi
79 USE message_passing, ONLY: mp_comm_type
80 USE min_basis_set, ONLY: create_minbas_set
81 USE molden_utils, ONLY: write_mos_molden
82 USE orbital_pointers, ONLY: ncoset
83 USE parallel_gemm_api, ONLY: parallel_gemm
84 USE particle_list_types, ONLY: particle_list_type
85 USE particle_methods, ONLY: get_particle_set
86 USE particle_types, ONLY: particle_type
87 USE pw_env_types, ONLY: pw_env_get,&
88 pw_env_type
89 USE pw_pool_types, ONLY: pw_pool_type
90 USE pw_types, ONLY: pw_c1d_gs_type,&
91 pw_r3d_rs_type
92 USE qs_collocate_density, ONLY: calculate_wavefunction
93 USE qs_environment_types, ONLY: get_qs_env,&
94 qs_environment_type
95 USE qs_interactions, ONLY: init_interaction_radii_orb_basis
96 USE qs_kind_types, ONLY: get_qs_kind,&
97 qs_kind_type
98 USE qs_ks_types, ONLY: get_ks_env,&
99 qs_ks_env_type
100 USE qs_loc_utils, ONLY: compute_berry_operator
101 USE qs_localization_methods, ONLY: initialize_weights,&
102 rotate_orbitals,&
103 scdm_qrfact
104 USE qs_mo_methods, ONLY: make_basis_lowdin
105 USE qs_mo_types, ONLY: allocate_mo_set,&
106 deallocate_mo_set,&
107 get_mo_set,&
108 init_mo_set,&
109 mo_set_type,&
110 set_mo_set
111 USE qs_moments, ONLY: build_local_moment_matrix
112 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
113 release_neighbor_list_sets
114 USE qs_neighbor_lists, ONLY: setup_neighbor_list
115 USE qs_overlap, ONLY: build_overlap_matrix_simple
116 USE qs_subsys_types, ONLY: qs_subsys_get,&
117 qs_subsys_type
118#include "./base/base_uses.f90"
119
120 IMPLICIT NONE
121 PRIVATE
122
123 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'iao_analysis'
124
125 PUBLIC :: iao_wfn_analysis, iao_charges, iao_calculate_dmat, print_center_spread
126
127 INTERFACE iao_calculate_dmat
128 MODULE PROCEDURE iao_calculate_dmat_diag, & ! diagonal occupation matrix
129 iao_calculate_dmat_full ! full occupation matrix
130 END INTERFACE
131
132! **************************************************************************************************
133
134CONTAINS
135
136! **************************************************************************************************
137!> \brief ...
138!> \param qs_env ...
139!> \param iao_env ...
140!> \param unit_nr ...
141!> \param c_iao_coef ...
142!> \param mos ...
143!> \param bond_centers ...
144! **************************************************************************************************
145 SUBROUTINE iao_wfn_analysis(qs_env, iao_env, unit_nr, c_iao_coef, mos, bond_centers)
146 TYPE(qs_environment_type), POINTER :: qs_env
147 TYPE(iao_env_type), INTENT(IN) :: iao_env
148 INTEGER, INTENT(IN) :: unit_nr
149 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:), &
150 OPTIONAL :: c_iao_coef
151 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos
152 REAL(kind=dp), DIMENSION(:, :, :), OPTIONAL :: bond_centers
153
154 CHARACTER(len=*), PARAMETER :: routinen = 'iao_wfn_analysis'
155
156 CHARACTER(LEN=2) :: element_symbol
157 CHARACTER(LEN=default_string_length) :: bname
158 INTEGER :: handle, i, iatom, ikind, isgf, ispin, &
159 nao, natom, nimages, nkind, no, norb, &
160 nref, ns, nsgf, nspin, nvec, nx, order
161 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf, nsgfat
162 INTEGER, DIMENSION(2) :: nocc
163 LOGICAL :: cubes_iao, cubes_ibo, molden_iao, &
164 molden_ibo, uniform_occupation
165 REAL(kind=dp) :: fin, fout, t1, t2, trace, zval
166 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: fdiag
167 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: mcharge
168 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: moments
169 REAL(kind=dp), DIMENSION(:), POINTER :: occupation_numbers
170 TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:) :: smat_kind
171 TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:, :) :: oce_atom
172 TYPE(cp_fm_struct_type), POINTER :: fm_struct
173 TYPE(cp_fm_type) :: p_orb_ref, p_ref_orb, smo
174 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: c_loc_orb, ciao, cloc, cvec, iao_coef
175 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: zij_atom
176 TYPE(cp_fm_type), POINTER :: mo_coeff
177 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: sref, sro, sxo
178 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s
179 TYPE(dbcsr_type) :: dmat
180 TYPE(dbcsr_type), POINTER :: smat
181 TYPE(dft_control_type), POINTER :: dft_control
182 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: oce_basis_set_list, orb_basis_set_list, &
183 ref_basis_set_list
184 TYPE(gto_basis_set_type), POINTER :: ocebasis, orbbasis, refbasis
185 TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: mo_iao, mo_loc
186 TYPE(mo_set_type), DIMENSION(:), POINTER :: my_mos
187 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
188 POINTER :: sro_list, srr_list, sxo_list
189 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
190 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
191 TYPE(qs_kind_type), POINTER :: qs_kind
192 TYPE(qs_ks_env_type), POINTER :: ks_env
193 TYPE(section_vals_type), POINTER :: iao_cubes_section, iao_molden_section, &
194 ibo_cc_section, ibo_cubes_section, &
195 ibo_molden_section
196
197 ! only do IAO analysis if explicitly requested
198 cpassert(iao_env%do_iao)
199
200 ! k-points?
201 CALL get_qs_env(qs_env, dft_control=dft_control)
202 nspin = dft_control%nspins
203 nimages = dft_control%nimages
204 IF (nimages > 1) THEN
205 IF (unit_nr > 0) THEN
206 WRITE (unit=unit_nr, fmt="(T2,A)") &
207 "K-Points: Intrinsic Atomic Orbitals Analysis not available."
208 END IF
209 END IF
210 IF (nimages > 1) RETURN
211
212 CALL timeset(routinen, handle)
213
214 IF (unit_nr > 0) THEN
215 WRITE (unit_nr, '(/,T2,A)') '!-----------------------------------------------------------------------------!'
216 WRITE (unit=unit_nr, fmt="(T24,A)") "INTRINSIC ATOMIC ORBITALS ANALYSIS"
217 WRITE (unit=unit_nr, fmt="(T13,A)") "G. Knizia, J. Chem. Theory Comput. 9, 4834-4843 (2013)"
218 WRITE (unit_nr, '(T2,A)') '!-----------------------------------------------------------------------------!'
219 END IF
220 CALL cite_reference(knizia2013)
221
222 ! input sections
223 iao_molden_section => iao_env%iao_molden_section
224 iao_cubes_section => iao_env%iao_cubes_section
225 ibo_molden_section => iao_env%ibo_molden_section
226 ibo_cubes_section => iao_env%ibo_cubes_section
227 ibo_cc_section => iao_env%ibo_cc_section
228
229 !
230 molden_iao = .false.
231 IF (ASSOCIATED(iao_molden_section)) THEN
232 CALL section_vals_get(iao_molden_section, explicit=molden_iao)
233 END IF
234 cubes_iao = .false.
235 IF (ASSOCIATED(iao_cubes_section)) THEN
236 CALL section_vals_get(iao_cubes_section, explicit=cubes_iao)
237 END IF
238 molden_ibo = .false.
239 IF (ASSOCIATED(ibo_molden_section)) THEN
240 CALL section_vals_get(ibo_molden_section, explicit=molden_ibo)
241 END IF
242 cubes_ibo = .false.
243 IF (ASSOCIATED(ibo_cubes_section)) THEN
244 CALL section_vals_get(ibo_cubes_section, explicit=cubes_ibo)
245 END IF
246
247 ! check for or generate reference basis
248 CALL create_minbas_set(qs_env, unit_nr)
249
250 ! overlap matrices
251 CALL get_qs_env(qs_env, matrix_s_kp=matrix_s)
252 smat => matrix_s(1, 1)%matrix
253 !
254 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
255 nkind = SIZE(qs_kind_set)
256 ALLOCATE (ref_basis_set_list(nkind), orb_basis_set_list(nkind))
257 DO ikind = 1, nkind
258 qs_kind => qs_kind_set(ikind)
259 NULLIFY (ref_basis_set_list(ikind)%gto_basis_set)
260 NULLIFY (orb_basis_set_list(ikind)%gto_basis_set)
261 NULLIFY (refbasis, orbbasis)
262 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orbbasis, basis_type="ORB")
263 IF (ASSOCIATED(orbbasis)) orb_basis_set_list(ikind)%gto_basis_set => orbbasis
264 CALL get_qs_kind(qs_kind=qs_kind, basis_set=refbasis, basis_type="MIN")
265 IF (ASSOCIATED(refbasis)) ref_basis_set_list(ikind)%gto_basis_set => refbasis
266 END DO
267
268 ! neighbor lists
269 NULLIFY (srr_list, sro_list)
270 CALL setup_neighbor_list(srr_list, ref_basis_set_list, qs_env=qs_env)
271 CALL setup_neighbor_list(sro_list, ref_basis_set_list, orb_basis_set_list, qs_env=qs_env)
272
273 ! Srr and Sro overlap matrices
274 NULLIFY (sref, sro)
275 CALL get_qs_env(qs_env, ks_env=ks_env)
276 CALL build_overlap_matrix_simple(ks_env, sref, &
277 ref_basis_set_list, ref_basis_set_list, srr_list)
278 CALL build_overlap_matrix_simple(ks_env, sro, &
279 ref_basis_set_list, orb_basis_set_list, sro_list)
280 !
281 IF (PRESENT(mos)) THEN
282 my_mos => mos
283 ELSE
284 CALL get_qs_env(qs_env, mos=my_mos)
285 END IF
286 CALL get_mo_set(my_mos(1), mo_coeff=mo_coeff)
287 CALL dbcsr_get_info(sro(1)%matrix, nfullrows_total=nref, nfullcols_total=nao)
288
289 ! Projectors
290 NULLIFY (fm_struct)
291 CALL cp_fm_struct_create(fm_struct, context=mo_coeff%matrix_struct%context, nrow_global=nref, &
292 ncol_global=nao, para_env=mo_coeff%matrix_struct%para_env)
293 CALL cp_fm_create(p_ref_orb, fm_struct)
294 CALL cp_fm_struct_release(fm_struct)
295 NULLIFY (fm_struct)
296 CALL cp_fm_struct_create(fm_struct, context=mo_coeff%matrix_struct%context, nrow_global=nao, &
297 ncol_global=nref, para_env=mo_coeff%matrix_struct%para_env)
298 CALL cp_fm_create(p_orb_ref, fm_struct)
299 CALL cp_fm_struct_release(fm_struct)
300 !
301 CALL iao_projectors(smat, sref(1)%matrix, sro(1)%matrix, p_orb_ref, p_ref_orb, iao_env%eps_svd)
302
303 ! occupied orbitals, orbitals considered for IAO generation
304 nocc(1:2) = 0
305 DO ispin = 1, nspin
306 CALL get_mo_set(my_mos(ispin), mo_coeff=mo_coeff, nmo=norb, uniform_occupation=uniform_occupation, &
307 occupation_numbers=occupation_numbers)
308 IF (uniform_occupation) THEN
309 nvec = norb
310 ELSE
311 nvec = 0
312 DO i = 1, norb
313 IF (occupation_numbers(i) > iao_env%eps_occ) THEN
314 nvec = i
315 ELSE
316 EXIT
317 END IF
318 END DO
319 END IF
320 nocc(ispin) = nvec
321 END DO
322 ! generate IAOs
323 ALLOCATE (iao_coef(nspin), cvec(nspin))
324 DO ispin = 1, nspin
325 CALL get_mo_set(my_mos(ispin), mo_coeff=mo_coeff)
326 nvec = nocc(ispin)
327 IF (nvec > 0) THEN
328 NULLIFY (fm_struct)
329 CALL cp_fm_struct_create(fm_struct, ncol_global=nvec, template_fmstruct=mo_coeff%matrix_struct)
330 CALL cp_fm_create(cvec(ispin), fm_struct)
331 CALL cp_fm_struct_release(fm_struct)
332 CALL cp_fm_to_fm(mo_coeff, cvec(ispin), nvec)
333 !
334 NULLIFY (fm_struct)
335 CALL cp_fm_struct_create(fm_struct, ncol_global=nref, template_fmstruct=mo_coeff%matrix_struct)
336 CALL cp_fm_create(iao_coef(ispin), fm_struct)
337 CALL cp_fm_struct_release(fm_struct)
338 !
339 CALL intrinsic_ao_calc(smat, p_orb_ref, p_ref_orb, cvec(ispin), iao_coef(ispin))
340 END IF
341 END DO
342 !
343 IF (iao_env%do_charges) THEN
344 ! MOs in IAO basis
345 ALLOCATE (ciao(nspin))
346 DO ispin = 1, nspin
347 CALL get_mo_set(my_mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=norb)
348 CALL cp_fm_create(smo, mo_coeff%matrix_struct)
349 NULLIFY (fm_struct)
350 CALL cp_fm_struct_create(fm_struct, nrow_global=nref, template_fmstruct=mo_coeff%matrix_struct)
351 CALL cp_fm_create(ciao(ispin), fm_struct)
352 CALL cp_fm_struct_release(fm_struct)
353 ! CIAO = A(T)*S*C
354 CALL cp_dbcsr_sm_fm_multiply(smat, mo_coeff, smo, ncol=norb)
355 CALL parallel_gemm('T', 'N', nref, norb, nao, 1.0_dp, iao_coef(ispin), smo, 0.0_dp, ciao(ispin))
356 CALL cp_fm_release(smo)
357 END DO
358 !
359 ! population analysis
360 IF (unit_nr > 0) THEN
361 WRITE (unit_nr, '(/,T2,A)') 'Intrinsic AO Population Analysis '
362 END IF
363 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, natom=natom)
364 CALL get_ks_env(ks_env=ks_env, particle_set=particle_set)
365 ALLOCATE (mcharge(natom, nspin))
366 CALL dbcsr_get_info(sref(1)%matrix, nfullrows_total=nref)
367 DO ispin = 1, nspin
368 CALL get_mo_set(my_mos(ispin), &
369 uniform_occupation=uniform_occupation, &
370 occupation_numbers=occupation_numbers)
371 ! diagonal block matrix
372 CALL dbcsr_create(dmat, template=sref(1)%matrix)
373 CALL dbcsr_reserve_diag_blocks(dmat)
374 !
375 CALL iao_calculate_dmat(ciao(ispin), dmat, occupation_numbers, uniform_occupation)
376 CALL dbcsr_trace(dmat, trace)
377 IF (unit_nr > 0) THEN
378 WRITE (unit_nr, '(T2,A,I2,T66,F15.4)') 'Number of Electrons: Trace(Piao) Spin ', ispin, trace
379 END IF
380 CALL iao_charges(dmat, mcharge(:, ispin))
381 CALL dbcsr_release(dmat)
382 END DO
383 CALL print_atomic_charges(particle_set, qs_kind_set, unit_nr, "Intrinsic Atomic Orbital Charges", &
384 electronic_charges=mcharge)
385 DEALLOCATE (mcharge)
386 CALL cp_fm_release(ciao)
387 END IF
388 !
389 ! Deallocate the neighbor list structure
390 CALL release_neighbor_list_sets(srr_list)
391 CALL release_neighbor_list_sets(sro_list)
392 IF (ASSOCIATED(sref)) CALL dbcsr_deallocate_matrix_set(sref)
393 IF (ASSOCIATED(sro)) CALL dbcsr_deallocate_matrix_set(sro)
394 CALL cp_fm_release(p_ref_orb)
395 CALL cp_fm_release(p_orb_ref)
396 CALL cp_fm_release(cvec)
397 DEALLOCATE (orb_basis_set_list)
398 !
399 IF (iao_env%do_oce) THEN
400 ! generate OCE basis
401 IF (unit_nr > 0) THEN
402 WRITE (unit_nr, '(T2,A)') "IAO One-Center Expansion: OCE Basis Set"
403 END IF
404 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
405 nkind = SIZE(qs_kind_set)
406 ALLOCATE (oce_basis_set_list(nkind), orb_basis_set_list(nkind))
407 DO ikind = 1, nkind
408 qs_kind => qs_kind_set(ikind)
409 NULLIFY (orb_basis_set_list(ikind)%gto_basis_set)
410 NULLIFY (orbbasis)
411 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orbbasis, basis_type="ORB")
412 IF (ASSOCIATED(orbbasis)) orb_basis_set_list(ikind)%gto_basis_set => orbbasis
413 END DO
414 DO ikind = 1, nkind
415 orbbasis => orb_basis_set_list(ikind)%gto_basis_set
416 cpassert(ASSOCIATED(orbbasis))
417 NULLIFY (ocebasis)
418 CALL create_oce_basis(ocebasis, orbbasis, iao_env%lmax_oce, iao_env%nbas_oce)
419 CALL init_orb_basis_set(ocebasis)
420 CALL init_interaction_radii_orb_basis(ocebasis, dft_control%qs_control%eps_pgf_orb)
421 oce_basis_set_list(ikind)%gto_basis_set => ocebasis
422 IF (unit_nr > 0) THEN
423 qs_kind => qs_kind_set(ikind)
424 CALL get_qs_kind(qs_kind, zeff=zval, element_symbol=element_symbol)
425 CALL get_gto_basis_set(ocebasis, name=bname, nsgf=nsgf)
426 WRITE (unit_nr, '(T2,A,A,T14,A,I4,T40,A,A30)') "Kind: ", element_symbol, "NBasFun: ", nsgf, &
427 "OCE Basis: ", adjustl(trim(bname))
428 END IF
429 END DO
430 IF (unit_nr > 0) WRITE (unit_nr, *)
431 ! OCE basis overlap
432 ALLOCATE (smat_kind(nkind))
433 DO ikind = 1, nkind
434 ocebasis => oce_basis_set_list(ikind)%gto_basis_set
435 CALL get_gto_basis_set(gto_basis_set=ocebasis, nsgf=nsgf)
436 ALLOCATE (smat_kind(ikind)%array(nsgf, nsgf))
437 END DO
438 CALL oce_overlap_matrix(smat_kind, oce_basis_set_list)
439 ! overlap between IAO OCE basis and orbital basis
440 NULLIFY (sxo, sxo_list)
441 CALL setup_neighbor_list(sxo_list, oce_basis_set_list, orb_basis_set_list, qs_env=qs_env)
442 CALL get_qs_env(qs_env, ks_env=ks_env)
443 CALL build_overlap_matrix_simple(ks_env, sxo, &
444 oce_basis_set_list, orb_basis_set_list, sxo_list)
445 !
446 ! One Center Expansion of IAOs
447 CALL get_qs_env(qs_env=qs_env, natom=natom)
448 ALLOCATE (oce_atom(natom, nspin))
449 CALL iao_oce_expansion(qs_env, oce_basis_set_list, smat_kind, sxo, iao_coef, oce_atom, unit_nr)
450 !
451 DO ikind = 1, nkind
452 ocebasis => oce_basis_set_list(ikind)%gto_basis_set
453 CALL deallocate_gto_basis_set(ocebasis)
454 END DO
455 DEALLOCATE (oce_basis_set_list, orb_basis_set_list)
456 !
457 CALL release_neighbor_list_sets(sxo_list)
458 IF (ASSOCIATED(sxo)) CALL dbcsr_deallocate_matrix_set(sxo)
459 DO ikind = 1, nkind
460 DEALLOCATE (smat_kind(ikind)%array)
461 END DO
462 DEALLOCATE (smat_kind)
463 DO ispin = 1, nspin
464 DO iatom = 1, natom
465 DEALLOCATE (oce_atom(iatom, ispin)%array)
466 END DO
467 END DO
468 DEALLOCATE (oce_atom)
469 END IF
470 !
471 IF (molden_iao) THEN
472 ! Print basis functions: molden file
473 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
474 CALL get_ks_env(ks_env=ks_env, particle_set=particle_set)
475 IF (unit_nr > 0) THEN
476 WRITE (unit_nr, '(T2,A)') ' Write IAO in MOLDEN Format'
477 END IF
478 ALLOCATE (mo_iao(nspin))
479 DO ispin = 1, nspin
480 CALL get_mo_set(my_mos(ispin), nao=nao)
481 CALL allocate_mo_set(mo_iao(ispin), nao, nref, nref, 0.0_dp, 1.0_dp, 0.0_dp)
482 CALL init_mo_set(mo_iao(ispin), fm_ref=iao_coef(ispin), name="iao_set")
483 CALL cp_fm_to_fm(iao_coef(ispin), mo_iao(ispin)%mo_coeff)
484 CALL set_mo_set(mo_iao(ispin), homo=nref)
485 mo_iao(ispin)%occupation_numbers = 1.0_dp
486 END DO
487 ! Print IAO basis functions: molden format
488 CALL write_mos_molden(mo_iao, qs_kind_set, particle_set, iao_molden_section)
489 DO ispin = 1, nspin
490 CALL deallocate_mo_set(mo_iao(ispin))
491 END DO
492 DEALLOCATE (mo_iao)
493 END IF
494 IF (cubes_iao) THEN
495 IF (unit_nr > 0) THEN
496 WRITE (unit_nr, '(T2,A)') ' Write IAO as CUBE Files'
497 END IF
498 ! Print basis functions: cube file
499 CALL print_iao_cubes(qs_env, iao_cubes_section, iao_coef, ref_basis_set_list)
500 END IF
501 !
502 ! Intrinsic bond orbitals
503 IF (iao_env%do_bondorbitals) THEN
504 IF (unit_nr > 0) THEN
505 WRITE (unit_nr, '(/,T2,A)') 'Intrinsic Bond Orbital Generation'
506 END IF
507 ! MOs in IAO basis -> ciao
508 ALLOCATE (ciao(nspin))
509 DO ispin = 1, nspin
510 CALL get_mo_set(my_mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=norb)
511 CALL cp_fm_create(smo, mo_coeff%matrix_struct)
512 NULLIFY (fm_struct)
513 CALL cp_fm_struct_create(fm_struct, nrow_global=nref, template_fmstruct=mo_coeff%matrix_struct)
514 CALL cp_fm_create(ciao(ispin), fm_struct)
515 CALL cp_fm_struct_release(fm_struct)
516 ! CIAO = A(T)*S*C
517 CALL cp_dbcsr_sm_fm_multiply(smat, mo_coeff, smo, ncol=norb)
518 CALL parallel_gemm('T', 'N', nref, norb, nao, 1.0_dp, iao_coef(ispin), smo, 0.0_dp, ciao(ispin))
519 CALL cp_fm_release(smo)
520 END DO
521 !
522 ! localize occupied orbitals nocc(ispin), see IAO generation
523 !
524 ALLOCATE (cloc(nspin), c_loc_orb(nspin))
525 DO ispin = 1, nspin
526 NULLIFY (fm_struct)
527 CALL cp_fm_struct_create(fm_struct, ncol_global=nocc(ispin), &
528 template_fmstruct=ciao(ispin)%matrix_struct)
529 CALL cp_fm_create(cloc(ispin), fm_struct)
530 CALL cp_fm_struct_release(fm_struct)
531 CALL cp_fm_to_fm(ciao(ispin), cloc(ispin), ncol=nocc(ispin))
532 END DO
533 CALL cp_fm_release(ciao)
534 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, natom=natom)
535 ALLOCATE (first_sgf(natom), last_sgf(natom), nsgfat(natom))
536 CALL get_ks_env(ks_env=ks_env, particle_set=particle_set)
537 CALL get_particle_set(particle_set, qs_kind_set, first_sgf=first_sgf, last_sgf=last_sgf, &
538 nsgf=nsgfat, basis=ref_basis_set_list)
539
540 IF (iao_env%loc_operator /= do_iaoloc_pm2) THEN
541 cpabort("IAO localization operator NYA")
542 END IF
543 IF (iao_env%eloc_function /= do_iaoloc_enone) THEN
544 cpabort("IAO energy weight localization NYA")
545 END IF
546
547 DO ispin = 1, nspin
548 nvec = nocc(ispin)
549 IF (nvec > 0) THEN
550 ALLOCATE (zij_atom(natom, 1), fdiag(nvec))
551 NULLIFY (fm_struct)
552 CALL cp_fm_struct_create(fm_struct, nrow_global=nvec, ncol_global=nvec, &
553 template_fmstruct=cloc(ispin)%matrix_struct)
554 DO iatom = 1, natom
555 CALL cp_fm_create(zij_atom(iatom, 1), fm_struct)
556 isgf = first_sgf(iatom)
557 CALL parallel_gemm('T', 'N', nvec, nvec, nsgfat(iatom), 1.0_dp, cloc(ispin), cloc(ispin), &
558 0.0_dp, zij_atom(iatom, 1), &
559 a_first_col=1, a_first_row=isgf, b_first_col=1, b_first_row=isgf)
560 END DO
561 CALL cp_fm_struct_release(fm_struct)
562 !
563 t1 = m_walltime()
564 order = 4
565 fin = 0.0_dp
566 DO iatom = 1, natom
567 CALL cp_fm_get_diag(zij_atom(iatom, 1), fdiag)
568 fin = fin + sum(fdiag**order)
569 END DO
570 fin = fin**(1._dp/order)
571 ! QR localization
572 CALL scdm_qrfact(cloc(ispin))
573 !
574 DO iatom = 1, natom
575 isgf = first_sgf(iatom)
576 CALL parallel_gemm('T', 'N', nvec, nvec, nsgfat(iatom), 1.0_dp, cloc(ispin), cloc(ispin), &
577 0.0_dp, zij_atom(iatom, 1), &
578 a_first_col=1, a_first_row=isgf, b_first_col=1, b_first_row=isgf)
579 END DO
580 fout = 0.0_dp
581 DO iatom = 1, natom
582 CALL cp_fm_get_diag(zij_atom(iatom, 1), fdiag)
583 fout = fout + sum(fdiag**order)
584 END DO
585 fout = fout**(1._dp/order)
586 DEALLOCATE (fdiag)
587 t2 = m_walltime()
588 IF (unit_nr > 0) THEN
589 WRITE (unit_nr, '(T2,A,F14.8,A,F14.8,A,F8.2)') &
590 'SCDM pre-localization: fin=', fin, " fout=", fout, " Time=", t2 - t1
591 END IF
592 !
593 CALL pm_localization(zij_atom, cloc(ispin), order, 1.e-12_dp, unit_nr)
594 !
595 CALL cp_fm_release(zij_atom)
596 CALL get_mo_set(my_mos(ispin), nao=nao)
597 NULLIFY (fm_struct)
598 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, &
599 template_fmstruct=cloc(ispin)%matrix_struct)
600 CALL cp_fm_create(c_loc_orb(ispin), fm_struct)
601 CALL cp_fm_struct_release(fm_struct)
602 CALL parallel_gemm('N', 'N', nao, nvec, nref, 1.0_dp, iao_coef(ispin), cloc(ispin), &
603 0.0_dp, c_loc_orb(ispin))
604 END IF
605 END DO
606 DEALLOCATE (first_sgf, last_sgf, nsgfat)
607 CALL cp_fm_release(cloc)
608 !
609 IF (iao_env%do_center) THEN
610 IF (unit_nr > 0) THEN
611 WRITE (unit_nr, '(T2,A)') ' Calculate Localized Orbital Centers and Spread'
612 IF (iao_env%pos_periodic) THEN
613 WRITE (unit_nr, '(T2,A)') ' Use Berry Phase Position Operator'
614 ELSE
615 WRITE (unit_nr, '(T2,A)') ' Use Local Position Operator'
616 END IF
617 END IF
618 nvec = maxval(nocc)
619 ! x y z m2(1) m2(2)
620 ALLOCATE (moments(5, nvec, nspin))
621 moments = 0.0_dp
622 IF (iao_env%pos_periodic) THEN
623 CALL center_spread_berry(qs_env, c_loc_orb, moments)
624 ELSE
625 CALL center_spread_loc(qs_env, c_loc_orb, moments)
626 END IF
627 !
628 IF (ASSOCIATED(ibo_cc_section)) THEN
629 CALL print_center_spread(moments, nocc, ibo_cc_section)
630 END IF
631 !
632 IF (PRESENT(bond_centers)) THEN
633 nx = SIZE(bond_centers, 1)
634 no = SIZE(bond_centers, 2)
635 ns = SIZE(bond_centers, 3)
636 cpassert(no >= nvec)
637 cpassert(ns == nspin)
638 cpassert(nx >= 3)
639 nx = min(nx, 5)
640 bond_centers(1:nx, 1:nvec, 1:ns) = moments(1:nx, 1:nvec, 1:ns)
641 END IF
642 DEALLOCATE (moments)
643 END IF
644 !
645 IF (molden_ibo) THEN
646 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
647 CALL get_ks_env(ks_env=ks_env, particle_set=particle_set)
648 IF (unit_nr > 0) THEN
649 WRITE (unit_nr, '(T2,A)') ' Write IBO in MOLDEN Format'
650 END IF
651 ALLOCATE (mo_loc(nspin))
652 DO ispin = 1, nspin
653 CALL get_mo_set(my_mos(ispin), nao=nao)
654 nvec = nocc(ispin)
655 CALL allocate_mo_set(mo_loc(ispin), nao, nvec, nvec, 0.0_dp, 1.0_dp, 0.0_dp)
656 CALL init_mo_set(mo_loc(ispin), fm_ref=c_loc_orb(ispin), name="ibo_orb")
657 CALL cp_fm_to_fm(c_loc_orb(ispin), mo_loc(ispin)%mo_coeff)
658 CALL set_mo_set(mo_loc(ispin), homo=nvec)
659 mo_loc(ispin)%occupation_numbers = 1.0_dp
660 END DO
661 ! Print IBO functions: molden format
662 CALL write_mos_molden(mo_loc, qs_kind_set, particle_set, ibo_molden_section)
663 DO ispin = 1, nspin
664 CALL deallocate_mo_set(mo_loc(ispin))
665 END DO
666 DEALLOCATE (mo_loc)
667 END IF
668 !
669 IF (cubes_ibo) THEN
670 IF (unit_nr > 0) THEN
671 WRITE (unit_nr, '(T2,A)') ' Write IBO on CUBE files'
672 END IF
673 ! Print localized orbital functions: cube file
674 CALL print_ibo_cubes(qs_env, ibo_cubes_section, c_loc_orb)
675 END IF
676 !
677 IF (PRESENT(mos) .AND. ALLOCATED(c_loc_orb)) THEN
678 ! c_loc_orb -> mos
679 DO ispin = 1, nspin
680 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
681 nvec = nocc(ispin)
682 CALL cp_fm_to_fm(c_loc_orb(ispin), mo_coeff, ncol=nvec)
683 END DO
684 END IF
685 CALL cp_fm_release(c_loc_orb)
686 END IF
687 DEALLOCATE (ref_basis_set_list)
688
689 IF (PRESENT(c_iao_coef)) THEN
690 CALL cp_fm_release(c_iao_coef)
691 ALLOCATE (c_iao_coef(nspin))
692 DO ispin = 1, nspin
693 CALL cp_fm_create(c_iao_coef(ispin), iao_coef(ispin)%matrix_struct)
694 CALL cp_fm_to_fm(iao_coef(ispin), c_iao_coef(ispin))
695 END DO
696 END IF
697 CALL cp_fm_release(iao_coef)
698
699 IF (unit_nr > 0) THEN
700 WRITE (unit_nr, '(T2,A)') &
701 '!----------------------------END OF IAO ANALYSIS------------------------------!'
702 END IF
703
704 CALL timestop(handle)
705
706 END SUBROUTINE iao_wfn_analysis
707
708! **************************************************************************************************
709!> \brief Computes projector matrices for ref to orb basis and reverse
710!> \param smat ...
711!> \param sref ...
712!> \param s_r_o ...
713!> \param p_o_r ...
714!> \param p_r_o ...
715!> \param eps_svd ...
716! **************************************************************************************************
717 SUBROUTINE iao_projectors(smat, sref, s_r_o, p_o_r, p_r_o, eps_svd)
718 TYPE(dbcsr_type), INTENT(INOUT) :: smat, sref, s_r_o
719 TYPE(cp_fm_type), INTENT(INOUT) :: p_o_r, p_r_o
720 REAL(kind=dp), INTENT(IN) :: eps_svd
721
722 CHARACTER(len=*), PARAMETER :: routinen = 'iao_projectors'
723
724 INTEGER :: handle, norb, nref
725 TYPE(cp_fm_struct_type), POINTER :: fm_struct
726 TYPE(cp_fm_type) :: fm_inv, fm_s, fm_sro
727
728 CALL timeset(routinen, handle)
729
730 CALL cp_fm_get_info(p_r_o, nrow_global=nref, ncol_global=norb)
731 CALL cp_fm_create(fm_sro, p_r_o%matrix_struct)
732 CALL copy_dbcsr_to_fm(s_r_o, fm_sro)
733
734 NULLIFY (fm_struct)
735 CALL cp_fm_struct_create(fm_struct, nrow_global=norb, ncol_global=norb, &
736 template_fmstruct=p_r_o%matrix_struct)
737 CALL cp_fm_create(fm_s, fm_struct, name="smat")
738 CALL cp_fm_create(fm_inv, fm_struct, name="sinv")
739 CALL cp_fm_struct_release(fm_struct)
740 CALL copy_dbcsr_to_fm(smat, fm_s)
741 CALL cp_fm_invert(fm_s, fm_inv, eps_svd=eps_svd)
742 CALL parallel_gemm('N', 'T', norb, nref, norb, 1.0_dp, fm_inv, fm_sro, 0.0_dp, p_o_r)
743 CALL cp_fm_release(fm_s)
744 CALL cp_fm_release(fm_inv)
745
746 NULLIFY (fm_struct)
747 CALL cp_fm_struct_create(fm_struct, nrow_global=nref, ncol_global=nref, &
748 template_fmstruct=p_r_o%matrix_struct)
749 CALL cp_fm_create(fm_s, fm_struct, name="sref")
750 CALL cp_fm_create(fm_inv, fm_struct, name="sinv")
751 CALL cp_fm_struct_release(fm_struct)
752 CALL copy_dbcsr_to_fm(sref, fm_s)
753 CALL cp_fm_invert(fm_s, fm_inv, eps_svd=eps_svd)
754 CALL parallel_gemm('N', 'N', nref, norb, nref, 1.0_dp, fm_inv, fm_sro, 0.0_dp, p_r_o)
755 CALL cp_fm_release(fm_s)
756 CALL cp_fm_release(fm_inv)
757
758 CALL cp_fm_release(fm_sro)
759
760 CALL timestop(handle)
761
762 END SUBROUTINE iao_projectors
763
764! **************************************************************************************************
765!> \brief Computes intrinsic orbitals for a given MO vector set
766!> \param smat ...
767!> \param p_o_r ...
768!> \param p_r_o ...
769!> \param cvec ...
770!> \param avec ...
771! **************************************************************************************************
772 SUBROUTINE intrinsic_ao_calc(smat, p_o_r, p_r_o, cvec, avec)
773 TYPE(dbcsr_type), INTENT(INOUT) :: smat
774 TYPE(cp_fm_type), INTENT(INOUT) :: p_o_r, p_r_o, cvec, avec
775
776 CHARACTER(len=*), PARAMETER :: routinen = 'intrinsic_ao_calc'
777
778 INTEGER :: handle, nao, norb, nref
779 TYPE(cp_fm_struct_type), POINTER :: fm_struct
780 TYPE(cp_fm_type) :: ctvec, pc, sc, sct, vec1
781
782 CALL timeset(routinen, handle)
783
784 ! number of orbitals
785 CALL cp_fm_get_info(cvec, ncol_global=norb)
786 ! basis set sizes
787 CALL cp_fm_get_info(p_r_o, nrow_global=nref, ncol_global=nao)
788 ! temp array
789 NULLIFY (fm_struct)
790 CALL cp_fm_struct_create(fm_struct, nrow_global=nref, ncol_global=norb, &
791 template_fmstruct=cvec%matrix_struct)
792 CALL cp_fm_create(pc, fm_struct)
793 CALL cp_fm_struct_release(fm_struct)
794 ! CT = orth(Por.Pro.C)
795 CALL parallel_gemm('N', 'N', nref, norb, nao, 1.0_dp, p_r_o, cvec, 0.0_dp, pc)
796 CALL cp_fm_create(ctvec, cvec%matrix_struct)
797 CALL parallel_gemm('N', 'N', nao, norb, nref, 1.0_dp, p_o_r, pc, 0.0_dp, ctvec)
798 CALL cp_fm_release(pc)
799 CALL make_basis_lowdin(ctvec, norb, smat)
800 ! S*C and S*CT
801 CALL cp_fm_create(sc, cvec%matrix_struct)
802 CALL cp_dbcsr_sm_fm_multiply(smat, cvec, sc, ncol=norb)
803 CALL cp_fm_create(sct, cvec%matrix_struct)
804 CALL cp_dbcsr_sm_fm_multiply(smat, ctvec, sct, ncol=norb)
805 CALL cp_fm_struct_create(fm_struct, nrow_global=norb, ncol_global=nref, &
806 template_fmstruct=cvec%matrix_struct)
807 CALL cp_fm_create(pc, fm_struct)
808 CALL cp_fm_struct_release(fm_struct)
809 ! V1 = (CT*SCT(T))Por
810 CALL parallel_gemm('T', 'N', norb, nref, nao, 1.0_dp, sct, p_o_r, 0.0_dp, pc)
811 NULLIFY (fm_struct)
812 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nref, &
813 template_fmstruct=cvec%matrix_struct)
814 CALL cp_fm_create(vec1, fm_struct)
815 CALL cp_fm_struct_release(fm_struct)
816 CALL parallel_gemm('N', 'N', nao, nref, norb, 1.0_dp, ctvec, pc, 0.0_dp, vec1)
817 ! A = C*SC(T)*V1
818 CALL parallel_gemm('T', 'N', norb, nref, nao, 1.0_dp, sc, vec1, 0.0_dp, pc)
819 CALL parallel_gemm('N', 'N', nao, nref, norb, 1.0_dp, cvec, pc, 0.0_dp, avec)
820 ! V1 = Por - V1
821 CALL cp_fm_geadd(1.0_dp, 'N', p_o_r, -1.0_dp, vec1)
822 ! A = A + V1
823 CALL cp_fm_geadd(1.0_dp, 'N', vec1, 1.0_dp, avec)
824 ! A = A - C*SC(T)*V1
825 CALL parallel_gemm('T', 'N', norb, nref, nao, 1.0_dp, sc, vec1, 0.0_dp, pc)
826 CALL parallel_gemm('N', 'N', nao, nref, norb, -1.0_dp, cvec, pc, 1.0_dp, avec)
827 ! A = orth(A)
828 CALL make_basis_lowdin(avec, nref, smat)
829
830 ! clean up
831 CALL cp_fm_release(pc)
832 CALL cp_fm_release(vec1)
833 CALL cp_fm_release(sc)
834 CALL cp_fm_release(sct)
835 CALL cp_fm_release(ctvec)
836
837 CALL timestop(handle)
838
839 END SUBROUTINE intrinsic_ao_calc
840
841! **************************************************************************************************
842!> \brief Calculate the density matrix from fm vectors using occupation numbers
843!> \param cvec ...
844!> \param density_matrix ...
845!> \param occupation ...
846!> \param uniform_occupation ...
847! **************************************************************************************************
848 SUBROUTINE iao_calculate_dmat_diag(cvec, density_matrix, occupation, uniform_occupation)
849
850 TYPE(cp_fm_type), INTENT(IN) :: cvec
851 TYPE(dbcsr_type) :: density_matrix
852 REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: occupation
853 LOGICAL, INTENT(IN) :: uniform_occupation
854
855 CHARACTER(len=*), PARAMETER :: routineN = 'iao_calculate_dmat_diag'
856
857 INTEGER :: handle, ncol
858 REAL(KIND=dp) :: alpha
859 TYPE(cp_fm_type) :: fm_tmp
860
861 CALL timeset(routinen, handle)
862
863 CALL dbcsr_set(density_matrix, 0.0_dp)
864
865 CALL cp_fm_get_info(cvec, ncol_global=ncol)
866 IF (.NOT. uniform_occupation) THEN
867 CALL cp_fm_create(fm_tmp, cvec%matrix_struct)
868 CALL cp_fm_to_fm(cvec, fm_tmp)
869 CALL cp_fm_column_scale(fm_tmp, occupation(1:ncol))
870 alpha = 1.0_dp
871 CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=density_matrix, &
872 matrix_v=cvec, matrix_g=fm_tmp, &
873 ncol=ncol, alpha=alpha)
874 CALL cp_fm_release(fm_tmp)
875 ELSE
876 alpha = occupation(1)
877 CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=density_matrix, &
878 matrix_v=cvec, ncol=ncol, alpha=alpha)
879 END IF
880
881 CALL timestop(handle)
882
883 END SUBROUTINE iao_calculate_dmat_diag
884
885! **************************************************************************************************
886!> \brief Calculate the density matrix from fm vectors using an occupation matrix
887!> \param cvec ...
888!> \param density_matrix ...
889!> \param weight ...
890!> \param occmat ...
891! **************************************************************************************************
892 SUBROUTINE iao_calculate_dmat_full(cvec, density_matrix, weight, occmat)
893
894 TYPE(cp_fm_type), INTENT(IN) :: cvec
895 TYPE(dbcsr_type) :: density_matrix
896 REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: weight
897 TYPE(cp_fm_type), INTENT(IN) :: occmat
898
899 CHARACTER(len=*), PARAMETER :: routinen = 'iao_calculate_dmat_full'
900
901 INTEGER :: handle, ic, jc, ncol
902 REAL(kind=dp) :: alpha
903 TYPE(cp_fm_struct_type), POINTER :: fm_struct
904 TYPE(cp_fm_type) :: fm1, fm2
905
906 CALL timeset(routinen, handle)
907
908 CALL dbcsr_set(density_matrix, 0.0_dp)
909
910 CALL cp_fm_struct_create(fm_struct, ncol_global=1, &
911 template_fmstruct=cvec%matrix_struct)
912 CALL cp_fm_create(fm1, fm_struct)
913 CALL cp_fm_create(fm2, fm_struct)
914 CALL cp_fm_struct_release(fm_struct)
915
916 CALL cp_fm_get_info(cvec, ncol_global=ncol)
917 DO ic = 1, ncol
918 CALL cp_fm_to_fm(cvec, fm1, ncol=1, source_start=ic, target_start=1)
919 DO jc = 1, ncol
920 CALL cp_fm_to_fm(cvec, fm2, ncol=1, source_start=jc, target_start=1)
921 CALL cp_fm_get_element(occmat, ic, jc, alpha)
922 alpha = weight(ic)*alpha
923 CALL cp_dbcsr_plus_fm_fm_t(density_matrix, fm1, fm2, ncol=1, &
924 alpha=alpha, symmetry_mode=1)
925 END DO
926 END DO
927 CALL cp_fm_release(fm1)
928 CALL cp_fm_release(fm2)
929
930 CALL timestop(handle)
931
932 END SUBROUTINE iao_calculate_dmat_full
933
934! **************************************************************************************************
935!> \brief compute the atomic charges (orthogonal basis)
936!> \param p_matrix ...
937!> \param charges ...
938! **************************************************************************************************
939 SUBROUTINE iao_charges(p_matrix, charges)
940 TYPE(dbcsr_type) :: p_matrix
941 REAL(kind=dp), DIMENSION(:) :: charges
942
943 INTEGER :: blk, group_handle, i, iblock_col, &
944 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, blk)
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_handle)
966 CALL group%set_handle(group_handle)
967
968 CALL group%sum(charges)
969
970 END SUBROUTINE iao_charges
971
972! **************************************************************************************************
973!> \brief Computes and prints the Cube Files for the intrinsic atomic orbitals
974!> \param qs_env ...
975!> \param print_section ...
976!> \param iao_coef ...
977!> \param basis_set_list ...
978! **************************************************************************************************
979 SUBROUTINE print_iao_cubes(qs_env, print_section, iao_coef, basis_set_list)
980 TYPE(qs_environment_type), POINTER :: qs_env
981 TYPE(section_vals_type), POINTER :: print_section
982 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: iao_coef
983 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
984
985 CHARACTER(LEN=default_path_length) :: filename, title
986 INTEGER :: i, i_rep, ispin, ivec, iw, j, n_rep, &
987 nat, natom, norb, nspins, nstart
988 INTEGER, DIMENSION(:), POINTER :: atom_list, blk_sizes, first_bas, stride
989 LOGICAL :: mpi_io
990 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
991 TYPE(cell_type), POINTER :: cell
992 TYPE(cp_logger_type), POINTER :: logger
993 TYPE(dft_control_type), POINTER :: dft_control
994 TYPE(particle_list_type), POINTER :: particles
995 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
996 TYPE(pw_c1d_gs_type) :: wf_g
997 TYPE(pw_env_type), POINTER :: pw_env
998 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
999 TYPE(pw_r3d_rs_type) :: wf_r
1000 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1001 TYPE(qs_subsys_type), POINTER :: subsys
1002
1003 logger => cp_get_default_logger()
1004 stride => section_get_ivals(print_section, "STRIDE")
1005 CALL section_vals_val_get(print_section, "ATOM_LIST", n_rep_val=n_rep)
1006
1007 CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
1008 subsys=subsys, cell=cell, particle_set=particle_set, pw_env=pw_env, dft_control=dft_control)
1009 CALL qs_subsys_get(subsys, particles=particles)
1010
1011 CALL get_qs_env(qs_env=qs_env, natom=natom)
1012 ALLOCATE (blk_sizes(natom), first_bas(0:natom))
1013 CALL get_particle_set(particle_set, qs_kind_set, nsgf=blk_sizes, basis=basis_set_list)
1014 first_bas(0) = 0
1015 DO i = 1, natom
1016 first_bas(i) = first_bas(i - 1) + blk_sizes(i)
1017 END DO
1018
1019 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1020 CALL auxbas_pw_pool%create_pw(wf_r)
1021 CALL auxbas_pw_pool%create_pw(wf_g)
1022
1023 nspins = SIZE(iao_coef)
1024 nstart = min(1, n_rep)
1025
1026 DO ispin = 1, nspins
1027 DO i_rep = nstart, n_rep
1028 CALL cp_fm_get_info(iao_coef(ispin), ncol_global=norb)
1029 IF (i_rep == 0) THEN
1030 nat = natom
1031 ELSE
1032 CALL section_vals_val_get(print_section, "ATOM_LIST", i_rep_val=i_rep, i_vals=atom_list)
1033 nat = SIZE(atom_list)
1034 END IF
1035 DO i = 1, nat
1036 IF (i_rep == 0) THEN
1037 j = i
1038 ELSE
1039 j = atom_list(i)
1040 END IF
1041 cpassert(j >= 1 .AND. j <= natom)
1042 DO ivec = first_bas(j - 1) + 1, first_bas(j)
1043 WRITE (filename, '(a4,I5.5,a1,I1.1)') "IAO_", ivec, "_", ispin
1044 WRITE (title, *) "Intrinsic Atomic Orbitals ", ivec, " atom ", j, " spin ", ispin
1045 mpi_io = .true.
1046 iw = cp_print_key_unit_nr(logger, print_section, "", extension=".cube", &
1047 middle_name=trim(filename), file_position="REWIND", log_filename=.false., &
1048 mpi_io=mpi_io)
1049 CALL calculate_wavefunction(iao_coef(ispin), ivec, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
1050 cell, dft_control, particle_set, pw_env)
1051 CALL cp_pw_to_cube(wf_r, iw, title, particles=particles, stride=stride, mpi_io=mpi_io)
1052 CALL cp_print_key_finished_output(iw, logger, print_section, "", mpi_io=mpi_io)
1053 END DO
1054 END DO
1055 END DO
1056 END DO
1057 DEALLOCATE (blk_sizes, first_bas)
1058 CALL auxbas_pw_pool%give_back_pw(wf_r)
1059 CALL auxbas_pw_pool%give_back_pw(wf_g)
1060
1061 END SUBROUTINE print_iao_cubes
1062
1063! **************************************************************************************************
1064!> \brief Computes and prints the Cube Files for the intrinsic bond orbitals
1065!> \param qs_env ...
1066!> \param print_section ...
1067!> \param ibo_coef ...
1068! **************************************************************************************************
1069 SUBROUTINE print_ibo_cubes(qs_env, print_section, ibo_coef)
1070 TYPE(qs_environment_type), POINTER :: qs_env
1071 TYPE(section_vals_type), POINTER :: print_section
1072 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: ibo_coef
1073
1074 CHARACTER(LEN=default_path_length) :: filename, title
1075 INTEGER :: i, i_rep, ispin, iw, j, n_rep, norb, &
1076 nspins, nstart, nstate
1077 INTEGER, DIMENSION(:), POINTER :: state_list, stride
1078 LOGICAL :: mpi_io
1079 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1080 TYPE(cell_type), POINTER :: cell
1081 TYPE(cp_logger_type), POINTER :: logger
1082 TYPE(dft_control_type), POINTER :: dft_control
1083 TYPE(particle_list_type), POINTER :: particles
1084 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1085 TYPE(pw_c1d_gs_type) :: wf_g
1086 TYPE(pw_env_type), POINTER :: pw_env
1087 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1088 TYPE(pw_r3d_rs_type) :: wf_r
1089 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1090 TYPE(qs_subsys_type), POINTER :: subsys
1091
1092 cpassert(ASSOCIATED(print_section))
1093
1094 logger => cp_get_default_logger()
1095 stride => section_get_ivals(print_section, "STRIDE")
1096 CALL section_vals_val_get(print_section, "STATE_LIST", n_rep_val=n_rep)
1097
1098 CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
1099 subsys=subsys, cell=cell, particle_set=particle_set, pw_env=pw_env, dft_control=dft_control)
1100 CALL qs_subsys_get(subsys, particles=particles)
1101
1102 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1103 CALL auxbas_pw_pool%create_pw(wf_r)
1104 CALL auxbas_pw_pool%create_pw(wf_g)
1105
1106 nspins = SIZE(ibo_coef)
1107 nstart = min(1, n_rep)
1108
1109 DO ispin = 1, nspins
1110 DO i_rep = nstart, n_rep
1111 CALL cp_fm_get_info(ibo_coef(ispin), ncol_global=norb)
1112 IF (i_rep == 0) THEN
1113 nstate = norb
1114 ELSE
1115 CALL section_vals_val_get(print_section, "STATE_LIST", i_rep_val=i_rep, i_vals=state_list)
1116 nstate = SIZE(state_list)
1117 END IF
1118 DO i = 1, nstate
1119 IF (i_rep == 0) THEN
1120 j = i
1121 ELSE
1122 j = state_list(i)
1123 END IF
1124 cpassert(j >= 1 .AND. j <= norb)
1125 WRITE (filename, '(a4,I5.5,a1,I1.1)') "IBO_", j, "_", ispin
1126 WRITE (title, *) "Intrinsic Atomic Orbitals ", j, " spin ", ispin
1127 mpi_io = .true.
1128 iw = cp_print_key_unit_nr(logger, print_section, "", extension=".cube", &
1129 middle_name=trim(filename), file_position="REWIND", log_filename=.false., &
1130 mpi_io=mpi_io)
1131 CALL calculate_wavefunction(ibo_coef(ispin), j, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
1132 cell, dft_control, particle_set, pw_env)
1133 CALL cp_pw_to_cube(wf_r, iw, title, particles=particles, stride=stride, mpi_io=mpi_io)
1134 CALL cp_print_key_finished_output(iw, logger, print_section, "", mpi_io=mpi_io)
1135 END DO
1136 END DO
1137 END DO
1138
1139 CALL auxbas_pw_pool%give_back_pw(wf_r)
1140 CALL auxbas_pw_pool%give_back_pw(wf_g)
1141
1142 END SUBROUTINE print_ibo_cubes
1143
1144! **************************************************************************************************
1145!> \brief prints charge center and spreads for all orbitals
1146!> \param moments ...
1147!> \param nocc ...
1148!> \param print_section ...
1149!> \param iounit ...
1150! **************************************************************************************************
1151 SUBROUTINE print_center_spread(moments, nocc, print_section, iounit)
1152 REAL(kind=dp), DIMENSION(:, :, :), INTENT(IN) :: moments
1153 INTEGER, DIMENSION(:), INTENT(IN) :: nocc
1154 TYPE(section_vals_type), OPTIONAL, POINTER :: print_section
1155 INTEGER, INTENT(IN), OPTIONAL :: iounit
1156
1157 CHARACTER(LEN=default_path_length) :: filename
1158 INTEGER :: is, ispin, iw, nspin
1159 TYPE(cp_logger_type), POINTER :: logger
1160
1161 logger => cp_get_default_logger()
1162 nspin = SIZE(moments, 3)
1163
1164 IF (PRESENT(print_section)) THEN
1165 WRITE (filename, '(A18,I1.1)') "IBO_CENTERS_SPREAD"
1166 iw = cp_print_key_unit_nr(logger, print_section, "", extension=".csp", &
1167 middle_name=trim(filename), file_position="REWIND", log_filename=.false.)
1168 ELSEIF (PRESENT(iounit)) THEN
1169 iw = iounit
1170 ELSE
1171 iw = -1
1172 END IF
1173 IF (iw > 0) THEN
1174 DO ispin = 1, nspin
1175 WRITE (iw, "(T2,A,i1)") "Intrinsic Bond Orbitals: Centers and Spread for Spin ", ispin
1176 WRITE (iw, "(A7,T30,A6,T68,A7)") "State", "Center", "Spreads"
1177 DO is = 1, nocc(ispin)
1178 WRITE (iw, "(i7,3F15.8,8X,2F10.5)") is, moments(:, is, ispin)
1179 END DO
1180 END DO
1181 END IF
1182 IF (PRESENT(print_section)) THEN
1183 CALL cp_print_key_finished_output(iw, logger, print_section, "")
1184 END IF
1185
1186 END SUBROUTINE print_center_spread
1187
1188! **************************************************************************************************
1189!> \brief ...
1190!> \param qs_env ...
1191!> \param c_loc_orb ...
1192!> \param moments ...
1193! **************************************************************************************************
1194 SUBROUTINE center_spread_loc(qs_env, c_loc_orb, moments)
1195 TYPE(qs_environment_type), POINTER :: qs_env
1196 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: c_loc_orb
1197 REAL(kind=dp), DIMENSION(:, :, :), INTENT(INOUT) :: moments
1198
1199 CHARACTER(len=*), PARAMETER :: routinen = 'center_spread_loc'
1200 INTEGER, DIMENSION(6), PARAMETER :: list = (/1, 2, 3, 4, 7, 9/)
1201
1202 INTEGER :: handle, i, iop, iorb, ispin, nao, norb, &
1203 nspin
1204 REAL(kind=dp) :: xmii
1205 REAL(kind=dp), DIMENSION(3) :: rpoint
1206 TYPE(cell_type), POINTER :: cell
1207 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1208 TYPE(cp_fm_type) :: ccmat, ocvec
1209 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat
1210 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s
1211 TYPE(dbcsr_type), POINTER :: omat, smat
1212
1213 CALL timeset(routinen, handle)
1214
1215 CALL get_qs_env(qs_env=qs_env, matrix_s_kp=matrix_s)
1216 smat => matrix_s(1, 1)%matrix
1217 rpoint = 0.0_dp
1218 nspin = SIZE(c_loc_orb)
1219 moments = 0.0_dp
1220
1221 ALLOCATE (dipmat(9))
1222 DO i = 1, 9
1223 ALLOCATE (dipmat(i)%matrix)
1224 CALL dbcsr_copy(dipmat(i)%matrix, smat)
1225 CALL dbcsr_set(dipmat(i)%matrix, 0.0_dp)
1226 END DO
1227
1228 CALL build_local_moment_matrix(qs_env, dipmat, 2, rpoint)
1229
1230 DO ispin = 1, nspin
1231 CALL cp_fm_get_info(c_loc_orb(ispin), nrow_global=nao, ncol_global=norb)
1232 CALL cp_fm_create(ocvec, c_loc_orb(ispin)%matrix_struct)
1233 NULLIFY (fm_struct)
1234 CALL cp_fm_struct_create(fm_struct, nrow_global=norb, ncol_global=norb, &
1235 template_fmstruct=c_loc_orb(ispin)%matrix_struct)
1236 CALL cp_fm_create(ccmat, fm_struct)
1237 CALL cp_fm_struct_release(fm_struct)
1238 DO i = 1, 6
1239 iop = list(i)
1240 omat => dipmat(iop)%matrix
1241 CALL cp_dbcsr_sm_fm_multiply(omat, c_loc_orb(ispin), ocvec, ncol=norb)
1242 CALL parallel_gemm('T', 'N', norb, norb, nao, 1.0_dp, c_loc_orb(ispin), ocvec, &
1243 0.0_dp, ccmat)
1244 DO iorb = 1, norb
1245 CALL cp_fm_get_element(ccmat, iorb, iorb, xmii)
1246 IF (iop <= 3) THEN
1247 moments(iop, iorb, ispin) = moments(iop, iorb, ispin) + xmii
1248 moments(4, iorb, ispin) = moments(4, iorb, ispin) - xmii**2
1249 ELSE
1250 moments(4, iorb, ispin) = moments(4, iorb, ispin) + xmii
1251 END IF
1252 END DO
1253 END DO
1254 CALL cp_fm_release(ocvec)
1255 CALL cp_fm_release(ccmat)
1256 END DO
1257
1258 DO i = 1, 9
1259 CALL dbcsr_release(dipmat(i)%matrix)
1260 DEALLOCATE (dipmat(i)%matrix)
1261 END DO
1262 DEALLOCATE (dipmat)
1263
1264 CALL get_qs_env(qs_env=qs_env, cell=cell)
1265 DO ispin = 1, nspin
1266 DO iorb = 1, norb
1267 moments(1:3, iorb, ispin) = pbc(moments(1:3, iorb, ispin), cell)
1268 END DO
1269 END DO
1270
1271 CALL timestop(handle)
1272
1273 END SUBROUTINE center_spread_loc
1274
1275! **************************************************************************************************
1276!> \brief ...
1277!> \param qs_env ...
1278!> \param c_loc_orb ...
1279!> \param moments ...
1280! **************************************************************************************************
1281 SUBROUTINE center_spread_berry(qs_env, c_loc_orb, moments)
1282 TYPE(qs_environment_type), POINTER :: qs_env
1283 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: c_loc_orb
1284 REAL(kind=dp), DIMENSION(:, :, :), INTENT(INOUT) :: moments
1285
1286 CHARACTER(len=*), PARAMETER :: routinen = 'center_spread_berry'
1287
1288 COMPLEX(KIND=dp) :: z
1289 INTEGER :: dim_op, handle, i, idir, ispin, istate, &
1290 j, jdir, nao, norb, nspin
1291 REAL(dp), DIMENSION(3) :: c, cpbc
1292 REAL(dp), DIMENSION(6) :: weights
1293 REAL(kind=dp) :: imagpart, realpart, spread_i, spread_ii
1294 TYPE(cell_type), POINTER :: cell
1295 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1296 TYPE(cp_fm_type) :: opvec
1297 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: zij
1298 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1299 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set
1300
1301 CALL timeset(routinen, handle)
1302
1303 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, cell=cell)
1304
1305 IF (cell%orthorhombic) THEN
1306 dim_op = 3
1307 ELSE
1308 dim_op = 6
1309 END IF
1310 ALLOCATE (op_sm_set(2, dim_op))
1311 DO i = 1, dim_op
1312 DO j = 1, 2
1313 NULLIFY (op_sm_set(j, i)%matrix)
1314 ALLOCATE (op_sm_set(j, i)%matrix)
1315 CALL dbcsr_copy(op_sm_set(j, i)%matrix, matrix_s(1)%matrix)
1316 CALL dbcsr_set(op_sm_set(j, i)%matrix, 0.0_dp)
1317 END DO
1318 END DO
1319 CALL initialize_weights(cell, weights)
1320
1321 CALL compute_berry_operator(qs_env, cell, op_sm_set, dim_op)
1322
1323 nspin = SIZE(c_loc_orb, 1)
1324 DO ispin = 1, nspin
1325 CALL cp_fm_get_info(c_loc_orb(ispin), nrow_global=nao, ncol_global=norb)
1326 CALL cp_fm_create(opvec, c_loc_orb(ispin)%matrix_struct)
1327 NULLIFY (fm_struct)
1328 CALL cp_fm_struct_create(fm_struct, nrow_global=norb, ncol_global=norb, &
1329 template_fmstruct=c_loc_orb(ispin)%matrix_struct)
1330 ALLOCATE (zij(2, dim_op))
1331
1332 ! Compute zij here
1333 DO i = 1, dim_op
1334 DO j = 1, 2
1335 CALL cp_fm_create(zij(j, i), fm_struct)
1336 CALL cp_fm_set_all(zij(j, i), 0.0_dp)
1337 CALL cp_dbcsr_sm_fm_multiply(op_sm_set(j, i)%matrix, c_loc_orb(ispin), opvec, ncol=norb)
1338 CALL parallel_gemm("T", "N", norb, norb, nao, 1.0_dp, c_loc_orb(ispin), opvec, 0.0_dp, zij(j, i))
1339 END DO
1340 END DO
1341
1342 CALL cp_fm_struct_release(fm_struct)
1343 CALL cp_fm_release(opvec)
1344
1345 DO istate = 1, norb
1346 c = 0.0_dp
1347 spread_i = 0.0_dp
1348 spread_ii = 0.0_dp
1349 DO jdir = 1, dim_op
1350 CALL cp_fm_get_element(zij(1, jdir), istate, istate, realpart)
1351 CALL cp_fm_get_element(zij(2, jdir), istate, istate, imagpart)
1352 z = cmplx(realpart, imagpart, dp)
1353 spread_i = spread_i - weights(jdir)* &
1354 log(realpart*realpart + imagpart*imagpart)/twopi/twopi
1355 spread_ii = spread_ii + weights(jdir)* &
1356 (1.0_dp - (realpart*realpart + imagpart*imagpart))/twopi/twopi
1357 IF (jdir < 4) THEN
1358 DO idir = 1, 3
1359 c(idir) = c(idir) + &
1360 (cell%hmat(idir, jdir)/twopi)*aimag(log(z))
1361 END DO
1362 END IF
1363 END DO
1364 cpbc = pbc(c, cell)
1365 moments(1:3, istate, ispin) = cpbc(1:3)
1366 moments(4, istate, ispin) = spread_i
1367 moments(5, istate, ispin) = spread_ii
1368 END DO
1369
1370 CALL cp_fm_release(zij)
1371
1372 END DO
1373
1374 DO i = 1, dim_op
1375 DO j = 1, 2
1376 CALL dbcsr_release(op_sm_set(j, i)%matrix)
1377 DEALLOCATE (op_sm_set(j, i)%matrix)
1378 END DO
1379 END DO
1380 DEALLOCATE (op_sm_set)
1381
1382 CALL timestop(handle)
1383
1384 END SUBROUTINE center_spread_berry
1385
1386! **************************************************************************************************
1387!> \brief ...
1388!> \param qs_env ...
1389!> \param oce_basis_set_list ...
1390!> \param smat_kind ...
1391!> \param sxo ...
1392!> \param iao_coef ...
1393!> \param oce_atom ...
1394!> \param unit_nr ...
1395! **************************************************************************************************
1396 SUBROUTINE iao_oce_expansion(qs_env, oce_basis_set_list, smat_kind, sxo, iao_coef, oce_atom, unit_nr)
1397 TYPE(qs_environment_type), POINTER :: qs_env
1398 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: oce_basis_set_list
1399 TYPE(cp_2d_r_p_type), DIMENSION(:) :: smat_kind
1400 TYPE(dbcsr_p_type), DIMENSION(:) :: sxo
1401 TYPE(cp_fm_type), DIMENSION(:) :: iao_coef
1402 TYPE(cp_2d_r_p_type), DIMENSION(:, :) :: oce_atom
1403 INTEGER, INTENT(IN) :: unit_nr
1404
1405 CHARACTER(len=*), PARAMETER :: routinen = 'iao_oce_expansion'
1406
1407 INTEGER :: handle, i, i1, i2, iao, iatom, ikind, &
1408 iset, ishell, ispin, l, m, maxl, n, &
1409 natom, nkind, noce, ns, nset, nsgf, &
1410 nspin, para_group_handle
1411 INTEGER, DIMENSION(:), POINTER :: iao_blk_sizes, nshell, oce_blk_sizes, &
1412 orb_blk_sizes
1413 INTEGER, DIMENSION(:, :), POINTER :: first_sgf, last_sgf, lval
1414 LOGICAL :: found
1415 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ev, vector
1416 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: amat, bmat, filter, oce_comp, prol, vec
1417 REAL(kind=dp), DIMENSION(:, :), POINTER :: ablock
1418 TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:) :: sinv_kind
1419 TYPE(dbcsr_distribution_type) :: dbcsr_dist
1420 TYPE(dbcsr_type) :: iao_vec, sx_vec
1421 TYPE(gto_basis_set_type), POINTER :: oce_basis
1422 TYPE(mp_comm_type) :: para_type
1423 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1424 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1425 TYPE(qs_ks_env_type), POINTER :: ks_env
1426
1427 CALL timeset(routinen, handle)
1428
1429 ! basis sets: block sizes
1430 CALL dbcsr_get_info(sxo(1)%matrix, row_blk_size=oce_blk_sizes, col_blk_size=orb_blk_sizes, &
1431 distribution=dbcsr_dist)
1432 CALL get_qs_env(qs_env=qs_env, ks_env=ks_env, natom=natom)
1433 CALL get_ks_env(ks_env=ks_env, particle_set=particle_set, qs_kind_set=qs_kind_set)
1434 ALLOCATE (iao_blk_sizes(natom))
1435 DO iatom = 1, natom
1436 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1437 CALL get_qs_kind(qs_kind_set(ikind), nsgf=ns, basis_type="MIN")
1438 iao_blk_sizes(iatom) = ns
1439 END DO
1440
1441 CALL dbcsr_create(iao_vec, name="IAO_VEC", dist=dbcsr_dist, &
1442 matrix_type=dbcsr_type_no_symmetry, row_blk_size=orb_blk_sizes, &
1443 col_blk_size=iao_blk_sizes, nze=0)
1444 CALL dbcsr_create(sx_vec, name="SX_VEC", dist=dbcsr_dist, &
1445 matrix_type=dbcsr_type_no_symmetry, row_blk_size=oce_blk_sizes, &
1446 col_blk_size=iao_blk_sizes, nze=0)
1447 CALL dbcsr_reserve_diag_blocks(matrix=sx_vec)
1448
1449 nkind = SIZE(smat_kind)
1450 ALLOCATE (sinv_kind(nkind))
1451 DO ikind = 1, nkind
1452 noce = SIZE(smat_kind(ikind)%array, 1)
1453 ALLOCATE (sinv_kind(ikind)%array(noce, noce))
1454 sinv_kind(ikind)%array = smat_kind(ikind)%array
1455 CALL invmat_symm(sinv_kind(ikind)%array)
1456 END DO
1457 CALL dbcsr_get_info(iao_vec, group=para_group_handle)
1458 CALL para_type%set_handle(para_group_handle)
1459
1460 nspin = SIZE(iao_coef, 1)
1461 ALLOCATE (oce_comp(natom, nspin))
1462 oce_comp = 0.0_dp
1463 DO ispin = 1, nspin
1464 CALL copy_fm_to_dbcsr(iao_coef(ispin), iao_vec)
1465 CALL dbcsr_multiply("N", "N", 1.0_dp, sxo(1)%matrix, iao_vec, 0.0_dp, sx_vec, &
1466 retain_sparsity=.true.)
1467 DO iatom = 1, natom
1468 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1469 CALL dbcsr_get_block_p(matrix=sx_vec, &
1470 row=iatom, col=iatom, block=ablock, found=found)
1471 IF (found) THEN
1472 n = SIZE(ablock, 1)
1473 m = SIZE(ablock, 2)
1474 ablock = matmul(sinv_kind(ikind)%array, ablock)
1475 ALLOCATE (amat(n, m), bmat(m, m), ev(m), vec(m, m))
1476 amat(1:n, 1:m) = matmul(smat_kind(ikind)%array(1:n, 1:n), ablock(1:n, 1:m))
1477 bmat(1:m, 1:m) = matmul(transpose(ablock(1:n, 1:m)), amat(1:n, 1:m))
1478 CALL jacobi(bmat, ev, vec)
1479 oce_comp(iatom, ispin) = sum(ev(1:m))/real(m, kind=dp)
1480 DO i = 1, m
1481 ev(i) = 1._dp/sqrt(ev(i))
1482 bmat(1:m, i) = vec(1:m, i)*ev(i)
1483 END DO
1484 bmat(1:m, 1:m) = matmul(bmat(1:m, 1:m), transpose(vec(1:m, 1:m)))
1485 ablock(1:n, 1:m) = matmul(ablock(1:n, 1:m), bmat(1:m, 1:m))
1486 DEALLOCATE (amat, bmat, ev, vec)
1487 END IF
1488 END DO
1489 CALL dbcsr_replicate_all(sx_vec)
1490 DO iatom = 1, natom
1491 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1492 CALL dbcsr_get_block_p(matrix=sx_vec, &
1493 row=iatom, col=iatom, block=ablock, found=found)
1494 cpassert(found)
1495 n = SIZE(ablock, 1)
1496 m = SIZE(ablock, 2)
1497 ALLOCATE (oce_atom(iatom, ispin)%array(n, m))
1498 oce_atom(iatom, ispin)%array = ablock
1499 END DO
1500 END DO
1501
1502 CALL para_type%sum(oce_comp)
1503 IF (unit_nr > 0) THEN
1504 DO iatom = 1, natom
1505 WRITE (unit_nr, "(T4,A,I6,T30,A,2F12.4)") "Atom:", iatom, " Completeness: ", oce_comp(iatom, 1:nspin)
1506 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1507 oce_basis => oce_basis_set_list(ikind)%gto_basis_set
1508 CALL get_gto_basis_set(oce_basis, nset=nset, nshell=nshell, nsgf=nsgf, maxl=maxl, &
1509 l=lval, first_sgf=first_sgf, last_sgf=last_sgf)
1510 ALLOCATE (filter(nsgf, 0:maxl), vector(nsgf), prol(0:maxl, nspin))
1511 filter = 0.0_dp
1512 DO iset = 1, nset
1513 DO ishell = 1, nshell(iset)
1514 l = lval(ishell, iset)
1515 i1 = first_sgf(ishell, iset)
1516 i2 = last_sgf(ishell, iset)
1517 filter(i1:i2, l) = 1.0_dp
1518 END DO
1519 END DO
1520 !
1521 n = SIZE(oce_atom(iatom, 1)%array, 1)
1522 m = SIZE(oce_atom(iatom, 1)%array, 2)
1523 cpassert(n == nsgf)
1524 DO iao = 1, m
1525 prol = 0.0_dp
1526 DO ispin = 1, nspin
1527 DO l = 0, maxl
1528 vector(1:n) = oce_atom(iatom, ispin)%array(1:n, iao)*filter(1:n, l)
1529 prol(l, ispin) = sum(matmul(smat_kind(ikind)%array(1:n, 1:n), vector(1:n))*vector(1:n))
1530 END DO
1531 END DO
1532 WRITE (unit_nr, "(T4,I3,T15,A,T39,(6F7.4))") iao, " l-contributions:", (sum(prol(l, :)), l=0, maxl)
1533 END DO
1534 DEALLOCATE (filter, vector, prol)
1535 END DO
1536 WRITE (unit_nr, *)
1537 END IF
1538
1539 DEALLOCATE (oce_comp)
1540 DO ikind = 1, nkind
1541 DEALLOCATE (sinv_kind(ikind)%array)
1542 END DO
1543 DEALLOCATE (sinv_kind)
1544 DEALLOCATE (iao_blk_sizes)
1545 CALL dbcsr_release(iao_vec)
1546 CALL dbcsr_release(sx_vec)
1547
1548 CALL timestop(handle)
1549
1550 END SUBROUTINE iao_oce_expansion
1551
1552! **************************************************************************************************
1553!> \brief ...
1554!> \param smat_kind ...
1555!> \param basis_set_list ...
1556! **************************************************************************************************
1557 SUBROUTINE oce_overlap_matrix(smat_kind, basis_set_list)
1558 TYPE(cp_2d_r_p_type), DIMENSION(:) :: smat_kind
1559 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
1560
1561 CHARACTER(len=*), PARAMETER :: routinen = 'oce_overlap_matrix'
1562
1563 INTEGER :: handle, ikind, iset, jset, ldsab, m1, &
1564 m2, n1, n2, ncoa, ncob, nkind, nseta, &
1565 sgfa, sgfb
1566 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgfa, nsgfa
1567 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
1568 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: oint, owork
1569 REAL(kind=dp), DIMENSION(3) :: rab
1570 REAL(kind=dp), DIMENSION(:, :), POINTER :: rpgfa, scon_a, smat, zeta
1571 TYPE(gto_basis_set_type), POINTER :: basis_set
1572
1573 CALL timeset(routinen, handle)
1574
1575 rab(1:3) = 0.0_dp
1576
1577 nkind = SIZE(smat_kind)
1578 ldsab = 0
1579 DO ikind = 1, nkind
1580 basis_set => basis_set_list(ikind)%gto_basis_set
1581 cpassert(ASSOCIATED(basis_set))
1582 CALL get_gto_basis_set(gto_basis_set=basis_set, maxco=m1, nsgf=m2)
1583 ldsab = max(m1, m2, ldsab)
1584 END DO
1585
1586 ALLOCATE (oint(ldsab, ldsab), owork(ldsab, ldsab))
1587
1588 DO ikind = 1, nkind
1589 basis_set => basis_set_list(ikind)%gto_basis_set
1590 cpassert(ASSOCIATED(basis_set))
1591 smat => smat_kind(ikind)%array
1592 smat = 0.0_dp
1593 ! basis ikind
1594 first_sgfa => basis_set%first_sgf
1595 la_max => basis_set%lmax
1596 la_min => basis_set%lmin
1597 npgfa => basis_set%npgf
1598 nseta = basis_set%nset
1599 nsgfa => basis_set%nsgf_set
1600 rpgfa => basis_set%pgf_radius
1601 scon_a => basis_set%scon
1602 zeta => basis_set%zet
1603
1604 DO iset = 1, nseta
1605
1606 ncoa = npgfa(iset)*ncoset(la_max(iset))
1607 n1 = npgfa(iset)*(ncoset(la_max(iset)) - ncoset(la_min(iset) - 1))
1608 sgfa = first_sgfa(1, iset)
1609
1610 DO jset = 1, nseta
1611
1612 ncob = npgfa(jset)*ncoset(la_max(jset))
1613 n2 = npgfa(jset)*(ncoset(la_max(jset)) - ncoset(la_min(jset) - 1))
1614 sgfb = first_sgfa(1, jset)
1615
1616 ! calculate integrals and derivatives
1617 CALL overlap_ab(la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
1618 la_max(jset), la_min(jset), npgfa(jset), rpgfa(:, jset), zeta(:, jset), &
1619 rab, sab=oint(:, :))
1620 ! Contraction
1621 CALL contraction(oint(:, :), owork, ca=scon_a(:, sgfa:), na=n1, ma=nsgfa(iset), &
1622 cb=scon_a(:, sgfb:), nb=n2, mb=nsgfa(jset), fscale=1.0_dp, trans=.false.)
1623 CALL block_add("IN", owork, nsgfa(iset), nsgfa(jset), smat, &
1624 sgfa, sgfb, trans=.false.)
1625
1626 END DO
1627 END DO
1628
1629 END DO
1630 DEALLOCATE (oint, owork)
1631
1632 CALL timestop(handle)
1633
1634 END SUBROUTINE oce_overlap_matrix
1635
1636! **************************************************************************************************
1637!> \brief 2 by 2 rotation optimization for the Pipek-Mezey operator
1638!> \param zij_fm_set ...
1639!> \param vectors ...
1640!> \param order ...
1641!> \param accuracy ...
1642!> \param unit_nr ...
1643!> \par History
1644!> 05-2005 created
1645!> 10-2023 adapted from jacobi_rotation_pipek [JGH]
1646!> \author MI
1647! **************************************************************************************************
1648 SUBROUTINE pm_localization(zij_fm_set, vectors, order, accuracy, unit_nr)
1649
1650 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: zij_fm_set
1651 TYPE(cp_fm_type), INTENT(IN) :: vectors
1652 INTEGER, INTENT(IN) :: order
1653 REAL(kind=dp), INTENT(IN) :: accuracy
1654 INTEGER, INTENT(IN) :: unit_nr
1655
1656 INTEGER, PARAMETER :: max_sweeps = 250
1657
1658 INTEGER :: iatom, istate, jstate, natom, nstate, &
1659 sweeps
1660 REAL(kind=dp) :: aij, bij, ct, ftarget, mii, mij, mjj, &
1661 st, t1, t2, theta, tolerance, tt
1662 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: fdiag
1663 TYPE(cp_fm_type) :: rmat
1664
1665 CALL cp_fm_create(rmat, zij_fm_set(1, 1)%matrix_struct)
1666 CALL cp_fm_set_all(rmat, 0.0_dp, 1.0_dp)
1667
1668 CALL cp_fm_get_info(rmat, nrow_global=nstate)
1669 ALLOCATE (fdiag(nstate))
1670 tolerance = 1.0e10_dp
1671 sweeps = 0
1672 natom = SIZE(zij_fm_set, 1)
1673 IF (unit_nr > 0) THEN
1674 WRITE (unit_nr, '(A,T30,A,T45,A,T63,A,T77,A)') &
1675 " Jacobi Localization ", "Sweep", "Functional", "Gradient", "Time"
1676 END IF
1677 ! do jacobi sweeps until converged
1678 DO sweeps = 1, max_sweeps
1679 t1 = m_walltime()
1680 tolerance = 0.0_dp
1681 DO istate = 1, nstate
1682 DO jstate = istate + 1, nstate
1683 aij = 0.0_dp
1684 bij = 0.0_dp
1685 DO iatom = 1, natom
1686 CALL cp_fm_get_element(zij_fm_set(iatom, 1), istate, istate, mii)
1687 CALL cp_fm_get_element(zij_fm_set(iatom, 1), istate, jstate, mij)
1688 CALL cp_fm_get_element(zij_fm_set(iatom, 1), jstate, jstate, mjj)
1689 IF (order == 2) THEN
1690 aij = aij + 4._dp*mij**2 - (mii - mjj)**2
1691 bij = bij + 4._dp*mij*(mii - mjj)
1692 ELSEIF (order == 4) THEN
1693 aij = aij - mii**4 - mjj**4 + 6._dp*(mii**2 + mjj**2)*mij**2 + &
1694 mii**3*mjj + mii*mjj**3
1695 bij = bij + 4._dp*mij*(mii**3 - mjj**3)
1696 ELSE
1697 cpabort("PM order")
1698 END IF
1699 END DO
1700 IF ((aij**2 + bij**2) < 1.e-10_dp) cycle
1701 tolerance = tolerance + bij**2
1702 theta = 0.25_dp*atan2(bij, -aij)
1703 ct = cos(theta)
1704 st = sin(theta)
1705
1706 CALL cp_fm_rot_cols(rmat, istate, jstate, ct, st)
1707
1708 DO iatom = 1, natom
1709 CALL cp_fm_rot_cols(zij_fm_set(iatom, 1), istate, jstate, ct, st)
1710 CALL cp_fm_rot_rows(zij_fm_set(iatom, 1), istate, jstate, ct, st)
1711 END DO
1712 END DO
1713 END DO
1714 ftarget = 0.0_dp
1715 DO iatom = 1, natom
1716 CALL cp_fm_get_diag(zij_fm_set(iatom, 1), fdiag)
1717 ftarget = ftarget + sum(fdiag**order)
1718 END DO
1719 ftarget = ftarget**(1._dp/order)
1720 tolerance = sqrt(tolerance)
1721 t2 = m_walltime()
1722 tt = t2 - t1
1723 IF (unit_nr > 0) THEN
1724 WRITE (unit_nr, '(T31,I4,T39,F16.8,T55,G16.8,T71,F10.2)') sweeps, ftarget, tolerance, tt
1725 END IF
1726 IF (tolerance < accuracy) EXIT
1727 END DO
1728 DEALLOCATE (fdiag)
1729
1730 CALL rotate_orbitals(rmat, vectors)
1731 CALL cp_fm_release(rmat)
1732
1733 END SUBROUTINE pm_localization
1734! **************************************************************************************************
1735
1736END 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_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:89
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
iao_analysis::iao_calculate_dmat
Definition iao_analysis.F:127
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::deallocate_gto_basis_set
subroutine, public deallocate_gto_basis_set(gto_basis_set)
...
Definition basis_set_types.F:168
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:1057
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)
...
Definition basis_set_types.F:615
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::knizia2013
integer, save, public knizia2013
Definition bibliography.F:43
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_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:744
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:208
cp_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:887
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:118
cp_fm_basic_linalg
basic linear algebra operations for full matrices
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_rot_rows
subroutine, public cp_fm_rot_rows(matrix, irow, jrow, cs, sn)
Applies a planar rotation defined by cs and sn to the i'th and j'th rows.
Definition cp_fm_basic_linalg.F:2864
cp_fm_basic_linalg::cp_fm_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:1882
cp_fm_basic_linalg::cp_fm_rot_cols
subroutine, public cp_fm_rot_cols(matrix, icol, jcol, cs, sn)
Applies a planar rotation defined by cs and sn to the i'th and j'th columnns.
Definition cp_fm_basic_linalg.F:2906
cp_fm_basic_linalg::cp_fm_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:274
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:2015
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:320
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_diag
subroutine, public cp_fm_get_diag(matrix, diag)
returns the diagonal elements of a fm
Definition cp_fm_types.F:570
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1016
cp_fm_types::cp_fm_get_element
subroutine, public cp_fm_get_element(matrix, irow_global, icol_global, alpha, local)
returns an element of a fm this value is valid on every cpu using this call is expensive
Definition cp_fm_types.F:643
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:535
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:167
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:803
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1013
cp_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:146
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:1152
iao_analysis::iao_charges
subroutine, public iao_charges(p_matrix, charges)
compute the atomic charges (orthogonal basis)
Definition iao_analysis.F:940
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:655
input_constants::do_iaoloc_pm2
integer, parameter, public do_iaoloc_pm2
Definition input_constants.F:655
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_get_ivals
integer function, dimension(:), pointer, public section_get_ivals(section_vals, keyword_name)
...
Definition input_section_types.F:989
input_section_types::section_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:697
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
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:123
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:1479
mathlib::invmat_symm
subroutine, public invmat_symm(a, cholesky_triangle)
returns inverse of real symmetric, positive definite matrix
Definition mathlib.F:574
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, external_vector)
maps a given wavefunction on the grid
Definition qs_collocate_density.F:2860
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
qs_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:420
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, 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_r3d_rs_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_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:451
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_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:330
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:1397
qs_localization_methods::initialize_weights
subroutine, public initialize_weights(cell, weights)
...
Definition qs_localization_methods.F:260
qs_localization_methods::scdm_qrfact
subroutine, public scdm_qrfact(vectors)
...
Definition qs_localization_methods.F:3029
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:558
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:1458
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:93
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:71
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:559
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
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:126
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:215
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:135
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