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iao_analysis.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 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 organise_printout_for_rose,&
68 print_fragment_association
69 USE input_constants, ONLY: do_iaoloc_enone,&
70 do_iaoloc_pm2
71 USE input_section_types, ONLY: section_get_ivals,&
72 section_vals_get,&
73 section_vals_type,&
74 section_vals_val_get
75 USE kinds, ONLY: default_path_length,&
76 default_string_length,&
77 dp
78 USE machine, ONLY: m_walltime
79 USE mathconstants, ONLY: twopi
80 USE mathlib, ONLY: invmat_symm,&
81 jacobi
82 USE message_passing, ONLY: mp_comm_type
83 USE min_basis_set, ONLY: create_minbas_set
84 USE molden_utils, ONLY: write_mos_molden
85 USE orbital_pointers, ONLY: ncoset
86 USE parallel_gemm_api, ONLY: parallel_gemm
87 USE particle_list_types, ONLY: particle_list_type
88 USE particle_methods, ONLY: get_particle_set
89 USE particle_types, ONLY: particle_type
90 USE pw_env_types, ONLY: pw_env_get,&
91 pw_env_type
92 USE pw_pool_types, ONLY: pw_pool_type
93 USE pw_types, ONLY: pw_c1d_gs_type,&
94 pw_r3d_rs_type
95 USE qs_collocate_density, ONLY: calculate_wavefunction
96 USE qs_environment_types, ONLY: get_qs_env,&
97 qs_environment_type
98 USE qs_interactions, ONLY: init_interaction_radii_orb_basis
99 USE qs_kind_types, ONLY: get_qs_kind,&
100 qs_kind_type
101 USE qs_ks_types, ONLY: get_ks_env,&
102 qs_ks_env_type
103 USE qs_loc_utils, ONLY: compute_berry_operator
104 USE qs_localization_methods, ONLY: initialize_weights,&
105 rotate_orbitals,&
106 scdm_qrfact
107 USE qs_mo_methods, ONLY: make_basis_lowdin
108 USE qs_mo_types, ONLY: allocate_mo_set,&
109 deallocate_mo_set,&
110 get_mo_set,&
111 init_mo_set,&
112 mo_set_type,&
113 set_mo_set
114 USE qs_moments, ONLY: build_local_moment_matrix
115 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
116 release_neighbor_list_sets
117 USE qs_neighbor_lists, ONLY: setup_neighbor_list
118 USE qs_overlap, ONLY: build_overlap_matrix_simple
119 USE qs_subsys_types, ONLY: qs_subsys_get,&
120 qs_subsys_type
121#include "./base/base_uses.f90"
122
123 IMPLICIT NONE
124 PRIVATE
125
126 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'iao_analysis'
127
128 PUBLIC :: iao_wfn_analysis, iao_charges, iao_calculate_dmat, print_center_spread
129
130 INTERFACE iao_calculate_dmat
131 MODULE PROCEDURE iao_calculate_dmat_diag, & ! diagonal occupation matrix
132 iao_calculate_dmat_full ! full occupation matrix
133 END INTERFACE
134
135! **************************************************************************************************
136
137CONTAINS
138
139! **************************************************************************************************
140!> \brief ...
141!> \param qs_env ...
142!> \param iao_env ...
143!> \param unit_nr ...
144!> \param c_iao_coef ...
145!> \param mos ...
146!> \param bond_centers ...
147! **************************************************************************************************
148 SUBROUTINE iao_wfn_analysis(qs_env, iao_env, unit_nr, c_iao_coef, mos, bond_centers)
149 TYPE(qs_environment_type), POINTER :: qs_env
150 TYPE(iao_env_type), INTENT(IN) :: iao_env
151 INTEGER, INTENT(IN) :: unit_nr
152 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:), &
153 OPTIONAL :: c_iao_coef
154 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos
155 REAL(kind=dp), DIMENSION(:, :, :), OPTIONAL :: bond_centers
156
157 CHARACTER(len=*), PARAMETER :: routinen = 'iao_wfn_analysis'
158
159 CHARACTER(LEN=2) :: element_symbol
160 CHARACTER(LEN=default_string_length) :: bname
161 INTEGER :: handle, i, iatom, ikind, isgf, ispin, &
162 nao, natom, nimages, nkind, no, norb, &
163 nref, ns, nsgf, nspin, nvec, nx, order
164 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf, last_sgf, nsgfat
165 INTEGER, DIMENSION(2) :: nocc
166 LOGICAL :: cubes_iao, cubes_ibo, molden_iao, &
167 molden_ibo, uniform_occupation
168 REAL(kind=dp) :: fin, fout, t1, t2, trace, zval
169 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: fdiag
170 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: mcharge
171 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: moments
172 REAL(kind=dp), DIMENSION(:), POINTER :: occupation_numbers
173 TYPE(cell_type), POINTER :: cell
174 TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:) :: smat_kind
175 TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:, :) :: oce_atom
176 TYPE(cp_fm_struct_type), POINTER :: fm_struct
177 TYPE(cp_fm_type) :: p_orb_ref, p_ref_orb, smo
178 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: c_loc_orb, ciao, cloc, cvec, iao_coef
179 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: zij_atom
180 TYPE(cp_fm_type), POINTER :: mo_coeff
181 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: sref, sro, sxo
182 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s
183 TYPE(dbcsr_type) :: dmat
184 TYPE(dbcsr_type), POINTER :: smat
185 TYPE(dft_control_type), POINTER :: dft_control
186 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: oce_basis_set_list, orb_basis_set_list, &
187 ref_basis_set_list
188 TYPE(gto_basis_set_type), POINTER :: ocebasis, orbbasis, refbasis
189 TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: mo_iao, mo_loc
190 TYPE(mo_set_type), DIMENSION(:), POINTER :: my_mos
191 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
192 POINTER :: sro_list, srr_list, sxo_list
193 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
194 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
195 TYPE(qs_kind_type), POINTER :: qs_kind
196 TYPE(qs_ks_env_type), POINTER :: ks_env
197 TYPE(section_vals_type), POINTER :: iao_cubes_section, iao_molden_section, &
198 ibo_cc_section, ibo_cubes_section, &
199 ibo_molden_section
200
201 ! only do IAO analysis if explicitly requested
202 cpassert(iao_env%do_iao)
203
204 ! k-points?
205 NULLIFY (particle_set)
206 CALL get_qs_env(qs_env, dft_control=dft_control, particle_set=particle_set)
207 nspin = dft_control%nspins
208 nimages = dft_control%nimages
209 IF (nimages > 1) THEN
210 IF (unit_nr > 0) THEN
211 WRITE (unit=unit_nr, fmt="(T2,A)") &
212 "K-Points: Intrinsic Atomic Orbitals Analysis not available."
213 END IF
214 END IF
215 IF (nimages > 1) RETURN
216
217 CALL timeset(routinen, handle)
218
219 IF (unit_nr > 0) THEN
220 WRITE (unit_nr, '(/,T2,A)') '!-----------------------------------------------------------------------------!'
221 WRITE (unit=unit_nr, fmt="(T24,A)") "INTRINSIC ATOMIC ORBITALS ANALYSIS"
222 WRITE (unit=unit_nr, fmt="(T13,A)") "G. Knizia, J. Chem. Theory Comput. 9, 4834-4843 (2013)"
223 WRITE (unit_nr, '(T2,A)') '!-----------------------------------------------------------------------------!'
224 END IF
225 CALL cite_reference(knizia2013)
226
227 ! input sections
228 iao_molden_section => iao_env%iao_molden_section
229 iao_cubes_section => iao_env%iao_cubes_section
230 ibo_molden_section => iao_env%ibo_molden_section
231 ibo_cubes_section => iao_env%ibo_cubes_section
232 ibo_cc_section => iao_env%ibo_cc_section
233
234 !
235 molden_iao = .false.
236 IF (ASSOCIATED(iao_molden_section)) THEN
237 CALL section_vals_get(iao_molden_section, explicit=molden_iao)
238 END IF
239 cubes_iao = .false.
240 IF (ASSOCIATED(iao_cubes_section)) THEN
241 CALL section_vals_get(iao_cubes_section, explicit=cubes_iao)
242 END IF
243 molden_ibo = .false.
244 IF (ASSOCIATED(ibo_molden_section)) THEN
245 CALL section_vals_get(ibo_molden_section, explicit=molden_ibo)
246 END IF
247 cubes_ibo = .false.
248 IF (ASSOCIATED(ibo_cubes_section)) THEN
249 CALL section_vals_get(ibo_cubes_section, explicit=cubes_ibo)
250 END IF
251
252 ! check for or generate reference basis
253 CALL create_minbas_set(qs_env, unit_nr)
254
255 ! overlap matrices
256 CALL get_qs_env(qs_env, matrix_s_kp=matrix_s)
257 smat => matrix_s(1, 1)%matrix
258
259 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
260 nkind = SIZE(qs_kind_set)
261 ALLOCATE (ref_basis_set_list(nkind), orb_basis_set_list(nkind))
262 DO ikind = 1, nkind
263 qs_kind => qs_kind_set(ikind)
264 NULLIFY (ref_basis_set_list(ikind)%gto_basis_set)
265 NULLIFY (orb_basis_set_list(ikind)%gto_basis_set)
266 NULLIFY (refbasis, orbbasis)
267 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orbbasis, basis_type="ORB")
268 IF (ASSOCIATED(orbbasis)) orb_basis_set_list(ikind)%gto_basis_set => orbbasis
269 CALL get_qs_kind(qs_kind=qs_kind, basis_set=refbasis, basis_type="MIN")
270 IF (ASSOCIATED(refbasis)) ref_basis_set_list(ikind)%gto_basis_set => refbasis
271 END DO
272
273 ! neighbor lists
274 NULLIFY (srr_list, sro_list)
275 CALL setup_neighbor_list(srr_list, ref_basis_set_list, qs_env=qs_env)
276 CALL setup_neighbor_list(sro_list, ref_basis_set_list, orb_basis_set_list, qs_env=qs_env)
277
278 ! Srr and Sro overlap matrices
279 NULLIFY (sref, sro)
280 CALL get_qs_env(qs_env, ks_env=ks_env)
281 CALL build_overlap_matrix_simple(ks_env, sref, &
282 ref_basis_set_list, ref_basis_set_list, srr_list)
283 CALL build_overlap_matrix_simple(ks_env, sro, &
284 ref_basis_set_list, orb_basis_set_list, sro_list)
285
286 IF (PRESENT(mos)) THEN
287 my_mos => mos
288 ELSE
289 CALL get_qs_env(qs_env, mos=my_mos)
290 END IF
291 CALL get_mo_set(my_mos(1), mo_coeff=mo_coeff)
292
293 IF (iao_env%do_fragments) CALL organise_printout_for_rose(qs_env, orb_basis_set_list)
294
295 IF (PRESENT(mos)) THEN
296 my_mos => mos
297 ELSE
298 CALL get_qs_env(qs_env, mos=my_mos)
299 END IF
300 CALL get_mo_set(my_mos(1), mo_coeff=mo_coeff)
301 CALL dbcsr_get_info(sro(1)%matrix, nfullrows_total=nref, nfullcols_total=nao)
302
303 ! Projectors
304 NULLIFY (fm_struct)
305 CALL cp_fm_struct_create(fm_struct, context=mo_coeff%matrix_struct%context, nrow_global=nref, &
306 ncol_global=nao, para_env=mo_coeff%matrix_struct%para_env)
307 CALL cp_fm_create(p_ref_orb, fm_struct)
308 CALL cp_fm_struct_release(fm_struct)
309 NULLIFY (fm_struct)
310 CALL cp_fm_struct_create(fm_struct, context=mo_coeff%matrix_struct%context, nrow_global=nao, &
311 ncol_global=nref, para_env=mo_coeff%matrix_struct%para_env)
312 CALL cp_fm_create(p_orb_ref, fm_struct)
313 CALL cp_fm_struct_release(fm_struct)
314 !
315 CALL iao_projectors(smat, sref(1)%matrix, sro(1)%matrix, p_orb_ref, p_ref_orb, iao_env%eps_svd)
316
317 ! occupied orbitals, orbitals considered for IAO generation
318 nocc(1:2) = 0
319 DO ispin = 1, nspin
320 CALL get_mo_set(my_mos(ispin), mo_coeff=mo_coeff, nmo=norb, uniform_occupation=uniform_occupation, &
321 occupation_numbers=occupation_numbers)
322 IF (uniform_occupation) THEN
323 nvec = norb
324 ELSE
325 nvec = 0
326 DO i = 1, norb
327 IF (occupation_numbers(i) > iao_env%eps_occ) THEN
328 nvec = i
329 ELSE
330 EXIT
331 END IF
332 END DO
333 END IF
334 nocc(ispin) = nvec
335 END DO
336 ! generate IAOs
337 ALLOCATE (iao_coef(nspin), cvec(nspin))
338 DO ispin = 1, nspin
339 CALL get_mo_set(my_mos(ispin), mo_coeff=mo_coeff)
340 nvec = nocc(ispin)
341 IF (nvec > 0) THEN
342 NULLIFY (fm_struct)
343 CALL cp_fm_struct_create(fm_struct, ncol_global=nvec, template_fmstruct=mo_coeff%matrix_struct)
344 CALL cp_fm_create(cvec(ispin), fm_struct)
345 CALL cp_fm_struct_release(fm_struct)
346 CALL cp_fm_to_fm(mo_coeff, cvec(ispin), nvec)
347 !
348 NULLIFY (fm_struct)
349 CALL cp_fm_struct_create(fm_struct, ncol_global=nref, template_fmstruct=mo_coeff%matrix_struct)
350 CALL cp_fm_create(iao_coef(ispin), fm_struct)
351 CALL cp_fm_struct_release(fm_struct)
352 !
353 CALL intrinsic_ao_calc(smat, p_orb_ref, p_ref_orb, cvec(ispin), iao_coef(ispin))
354 END IF
355 END DO
356 !
357 IF (iao_env%do_charges) THEN
358 ! MOs in IAO basis
359 ALLOCATE (ciao(nspin))
360 DO ispin = 1, nspin
361 CALL get_mo_set(my_mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=norb)
362 CALL cp_fm_create(smo, mo_coeff%matrix_struct)
363 NULLIFY (fm_struct)
364 CALL cp_fm_struct_create(fm_struct, nrow_global=nref, template_fmstruct=mo_coeff%matrix_struct)
365 CALL cp_fm_create(ciao(ispin), fm_struct)
366 CALL cp_fm_struct_release(fm_struct)
367 ! CIAO = A(T)*S*C
368 CALL cp_dbcsr_sm_fm_multiply(smat, mo_coeff, smo, ncol=norb)
369 CALL parallel_gemm('T', 'N', nref, norb, nao, 1.0_dp, iao_coef(ispin), smo, 0.0_dp, ciao(ispin))
370 CALL cp_fm_release(smo)
371 END DO
372 !
373 ! population analysis
374 IF (unit_nr > 0) THEN
375 WRITE (unit_nr, '(/,T2,A)') 'Intrinsic AO Population Analysis '
376 END IF
377 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, natom=natom)
378 CALL get_ks_env(ks_env=ks_env, particle_set=particle_set)
379 ALLOCATE (mcharge(natom, nspin))
380 CALL dbcsr_get_info(sref(1)%matrix, nfullrows_total=nref)
381 DO ispin = 1, nspin
382 CALL get_mo_set(my_mos(ispin), &
383 uniform_occupation=uniform_occupation, &
384 occupation_numbers=occupation_numbers)
385 ! diagonal block matrix
386 CALL dbcsr_create(dmat, template=sref(1)%matrix)
387 CALL dbcsr_reserve_diag_blocks(dmat)
388 !
389 CALL iao_calculate_dmat(ciao(ispin), dmat, occupation_numbers, uniform_occupation)
390 CALL dbcsr_trace(dmat, trace)
391 IF (unit_nr > 0) THEN
392 WRITE (unit_nr, '(T2,A,I2,T66,F15.4)') 'Number of Electrons: Trace(Piao) Spin ', ispin, trace
393 END IF
394 CALL iao_charges(dmat, mcharge(:, ispin))
395 CALL dbcsr_release(dmat)
396 END DO
397 CALL print_atomic_charges(particle_set, qs_kind_set, unit_nr, "Intrinsic Atomic Orbital Charges", &
398 electronic_charges=mcharge)
399 DEALLOCATE (mcharge)
400 CALL cp_fm_release(ciao)
401 END IF
402 !
403 ! Deallocate the neighbor list structure
404 CALL release_neighbor_list_sets(srr_list)
405 CALL release_neighbor_list_sets(sro_list)
406 IF (ASSOCIATED(sref)) CALL dbcsr_deallocate_matrix_set(sref)
407 IF (ASSOCIATED(sro)) CALL dbcsr_deallocate_matrix_set(sro)
408 CALL cp_fm_release(p_ref_orb)
409 CALL cp_fm_release(p_orb_ref)
410 CALL cp_fm_release(cvec)
411 DEALLOCATE (orb_basis_set_list)
412 !
413 IF (iao_env%do_oce) THEN
414 ! generate OCE basis
415 IF (unit_nr > 0) THEN
416 WRITE (unit_nr, '(T2,A)') "IAO One-Center Expansion: OCE Basis Set"
417 END IF
418 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
419 nkind = SIZE(qs_kind_set)
420 ALLOCATE (oce_basis_set_list(nkind), orb_basis_set_list(nkind))
421 DO ikind = 1, nkind
422 qs_kind => qs_kind_set(ikind)
423 NULLIFY (orb_basis_set_list(ikind)%gto_basis_set)
424 NULLIFY (orbbasis)
425 CALL get_qs_kind(qs_kind=qs_kind, basis_set=orbbasis, basis_type="ORB")
426 IF (ASSOCIATED(orbbasis)) orb_basis_set_list(ikind)%gto_basis_set => orbbasis
427 END DO
428 DO ikind = 1, nkind
429 orbbasis => orb_basis_set_list(ikind)%gto_basis_set
430 cpassert(ASSOCIATED(orbbasis))
431 NULLIFY (ocebasis)
432 CALL create_oce_basis(ocebasis, orbbasis, iao_env%lmax_oce, iao_env%nbas_oce)
433 CALL init_orb_basis_set(ocebasis)
434 CALL init_interaction_radii_orb_basis(ocebasis, dft_control%qs_control%eps_pgf_orb)
435 oce_basis_set_list(ikind)%gto_basis_set => ocebasis
436 IF (unit_nr > 0) THEN
437 qs_kind => qs_kind_set(ikind)
438 CALL get_qs_kind(qs_kind, zeff=zval, element_symbol=element_symbol)
439 CALL get_gto_basis_set(ocebasis, name=bname, nsgf=nsgf)
440 WRITE (unit_nr, '(T2,A,A,T14,A,I4,T40,A,A30)') "Kind: ", element_symbol, "NBasFun: ", nsgf, &
441 "OCE Basis: ", adjustl(trim(bname))
442 END IF
443 END DO
444 IF (unit_nr > 0) WRITE (unit_nr, *)
445 ! OCE basis overlap
446 ALLOCATE (smat_kind(nkind))
447 DO ikind = 1, nkind
448 ocebasis => oce_basis_set_list(ikind)%gto_basis_set
449 CALL get_gto_basis_set(gto_basis_set=ocebasis, nsgf=nsgf)
450 ALLOCATE (smat_kind(ikind)%array(nsgf, nsgf))
451 END DO
452 CALL oce_overlap_matrix(smat_kind, oce_basis_set_list)
453 ! overlap between IAO OCE basis and orbital basis
454 NULLIFY (sxo, sxo_list)
455 CALL setup_neighbor_list(sxo_list, oce_basis_set_list, orb_basis_set_list, qs_env=qs_env)
456 CALL get_qs_env(qs_env, ks_env=ks_env)
457 CALL build_overlap_matrix_simple(ks_env, sxo, &
458 oce_basis_set_list, orb_basis_set_list, sxo_list)
459 !
460 ! One Center Expansion of IAOs
461 CALL get_qs_env(qs_env=qs_env, natom=natom)
462 ALLOCATE (oce_atom(natom, nspin))
463 CALL iao_oce_expansion(qs_env, oce_basis_set_list, smat_kind, sxo, iao_coef, oce_atom, unit_nr)
464 !
465 DO ikind = 1, nkind
466 ocebasis => oce_basis_set_list(ikind)%gto_basis_set
467 CALL deallocate_gto_basis_set(ocebasis)
468 END DO
469 DEALLOCATE (oce_basis_set_list, orb_basis_set_list)
470 !
471 CALL release_neighbor_list_sets(sxo_list)
472 IF (ASSOCIATED(sxo)) CALL dbcsr_deallocate_matrix_set(sxo)
473 DO ikind = 1, nkind
474 DEALLOCATE (smat_kind(ikind)%array)
475 END DO
476 DEALLOCATE (smat_kind)
477 DO ispin = 1, nspin
478 DO iatom = 1, natom
479 DEALLOCATE (oce_atom(iatom, ispin)%array)
480 END DO
481 END DO
482 DEALLOCATE (oce_atom)
483 END IF
484 !
485 IF (molden_iao) THEN
486 ! Print basis functions: molden file
487 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
488 CALL get_qs_env(qs_env, cell=cell)
489 CALL get_ks_env(ks_env=ks_env, particle_set=particle_set)
490 IF (unit_nr > 0) THEN
491 WRITE (unit_nr, '(T2,A)') ' Write IAO in MOLDEN Format'
492 END IF
493 ALLOCATE (mo_iao(nspin))
494 DO ispin = 1, nspin
495 CALL get_mo_set(my_mos(ispin), nao=nao)
496 CALL allocate_mo_set(mo_iao(ispin), nao, nref, nref, 0.0_dp, 1.0_dp, 0.0_dp)
497 CALL init_mo_set(mo_iao(ispin), fm_ref=iao_coef(ispin), name="iao_set")
498 CALL cp_fm_to_fm(iao_coef(ispin), mo_iao(ispin)%mo_coeff)
499 CALL set_mo_set(mo_iao(ispin), homo=nref)
500 mo_iao(ispin)%occupation_numbers = 1.0_dp
501 END DO
502 ! Print IAO basis functions: molden format
503 CALL write_mos_molden(mo_iao, qs_kind_set, particle_set, iao_molden_section, cell=cell, qs_env=qs_env)
504 DO ispin = 1, nspin
505 CALL deallocate_mo_set(mo_iao(ispin))
506 END DO
507 DEALLOCATE (mo_iao)
508 END IF
509 IF (cubes_iao) THEN
510 IF (unit_nr > 0) THEN
511 WRITE (unit_nr, '(T2,A)') ' Write IAO as CUBE Files'
512 END IF
513 ! Print basis functions: cube file
514 CALL print_iao_cubes(qs_env, iao_cubes_section, iao_coef, ref_basis_set_list)
515 END IF
516 !
517 ! Intrinsic bond orbitals
518 IF (iao_env%do_bondorbitals) THEN
519 IF (unit_nr > 0) THEN
520 WRITE (unit_nr, '(/,T2,A)') 'Intrinsic Bond Orbital Generation'
521 END IF
522 ! MOs in IAO basis -> ciao
523 ALLOCATE (ciao(nspin))
524 DO ispin = 1, nspin
525 CALL get_mo_set(my_mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=norb)
526 CALL cp_fm_create(smo, mo_coeff%matrix_struct)
527 NULLIFY (fm_struct)
528 CALL cp_fm_struct_create(fm_struct, nrow_global=nref, template_fmstruct=mo_coeff%matrix_struct)
529 CALL cp_fm_create(ciao(ispin), fm_struct)
530 CALL cp_fm_struct_release(fm_struct)
531 ! CIAO = A(T)*S*C
532 CALL cp_dbcsr_sm_fm_multiply(smat, mo_coeff, smo, ncol=norb)
533 CALL parallel_gemm('T', 'N', nref, norb, nao, 1.0_dp, iao_coef(ispin), smo, 0.0_dp, ciao(ispin))
534 CALL cp_fm_release(smo)
535 END DO
536 !
537 ! localize occupied orbitals nocc(ispin), see IAO generation
538 !
539 ALLOCATE (cloc(nspin), c_loc_orb(nspin))
540 DO ispin = 1, nspin
541 NULLIFY (fm_struct)
542 CALL cp_fm_struct_create(fm_struct, ncol_global=nocc(ispin), &
543 template_fmstruct=ciao(ispin)%matrix_struct)
544 CALL cp_fm_create(cloc(ispin), fm_struct)
545 CALL cp_fm_struct_release(fm_struct)
546 CALL cp_fm_to_fm(ciao(ispin), cloc(ispin), ncol=nocc(ispin))
547 END DO
548 CALL cp_fm_release(ciao)
549 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, natom=natom)
550 ALLOCATE (first_sgf(natom), last_sgf(natom), nsgfat(natom))
551 CALL get_ks_env(ks_env=ks_env, particle_set=particle_set)
552 CALL get_particle_set(particle_set, qs_kind_set, first_sgf=first_sgf, last_sgf=last_sgf, &
553 nsgf=nsgfat, basis=ref_basis_set_list)
554
555 IF (iao_env%loc_operator /= do_iaoloc_pm2) THEN
556 cpabort("IAO localization operator NYA")
557 END IF
558 IF (iao_env%eloc_function /= do_iaoloc_enone) THEN
559 cpabort("IAO energy weight localization NYA")
560 END IF
561
562 DO ispin = 1, nspin
563 nvec = nocc(ispin)
564 IF (nvec > 0) THEN
565 ALLOCATE (zij_atom(natom, 1), fdiag(nvec))
566 NULLIFY (fm_struct)
567 CALL cp_fm_struct_create(fm_struct, nrow_global=nvec, ncol_global=nvec, &
568 template_fmstruct=cloc(ispin)%matrix_struct)
569 DO iatom = 1, natom
570 CALL cp_fm_create(zij_atom(iatom, 1), fm_struct)
571 isgf = first_sgf(iatom)
572 CALL parallel_gemm('T', 'N', nvec, nvec, nsgfat(iatom), 1.0_dp, cloc(ispin), cloc(ispin), &
573 0.0_dp, zij_atom(iatom, 1), &
574 a_first_col=1, a_first_row=isgf, b_first_col=1, b_first_row=isgf)
575 END DO
576 CALL cp_fm_struct_release(fm_struct)
577 !
578 t1 = m_walltime()
579 order = 4
580 fin = 0.0_dp
581 DO iatom = 1, natom
582 CALL cp_fm_get_diag(zij_atom(iatom, 1), fdiag)
583 fin = fin + sum(fdiag**order)
584 END DO
585 fin = fin**(1._dp/order)
586 ! QR localization
587 CALL scdm_qrfact(cloc(ispin))
588 !
589 DO iatom = 1, natom
590 isgf = first_sgf(iatom)
591 CALL parallel_gemm('T', 'N', nvec, nvec, nsgfat(iatom), 1.0_dp, cloc(ispin), cloc(ispin), &
592 0.0_dp, zij_atom(iatom, 1), &
593 a_first_col=1, a_first_row=isgf, b_first_col=1, b_first_row=isgf)
594 END DO
595 fout = 0.0_dp
596 DO iatom = 1, natom
597 CALL cp_fm_get_diag(zij_atom(iatom, 1), fdiag)
598 fout = fout + sum(fdiag**order)
599 END DO
600 fout = fout**(1._dp/order)
601 DEALLOCATE (fdiag)
602 t2 = m_walltime()
603 IF (unit_nr > 0) THEN
604 WRITE (unit_nr, '(T2,A,F14.8,A,F14.8,A,F8.2)') &
605 'SCDM pre-localization: fin=', fin, " fout=", fout, " Time=", t2 - t1
606 END IF
607 !
608 CALL pm_localization(zij_atom, cloc(ispin), order, 1.e-12_dp, unit_nr)
609 !
610 CALL cp_fm_release(zij_atom)
611 CALL get_mo_set(my_mos(ispin), nao=nao)
612 NULLIFY (fm_struct)
613 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, &
614 template_fmstruct=cloc(ispin)%matrix_struct)
615 CALL cp_fm_create(c_loc_orb(ispin), fm_struct)
616 CALL cp_fm_struct_release(fm_struct)
617 CALL parallel_gemm('N', 'N', nao, nvec, nref, 1.0_dp, iao_coef(ispin), cloc(ispin), &
618 0.0_dp, c_loc_orb(ispin))
619 END IF
620 END DO
621 DEALLOCATE (first_sgf, last_sgf, nsgfat)
622 CALL cp_fm_release(cloc)
623 !
624 IF (iao_env%do_center) THEN
625 IF (unit_nr > 0) THEN
626 WRITE (unit_nr, '(T2,A)') ' Calculate Localized Orbital Centers and Spread'
627 IF (iao_env%pos_periodic) THEN
628 WRITE (unit_nr, '(T2,A)') ' Use Berry Phase Position Operator'
629 ELSE
630 WRITE (unit_nr, '(T2,A)') ' Use Local Position Operator'
631 END IF
632 END IF
633 nvec = maxval(nocc)
634 ! x y z m2(1) m2(2)
635 ALLOCATE (moments(5, nvec, nspin))
636 moments = 0.0_dp
637 IF (iao_env%pos_periodic) THEN
638 CALL center_spread_berry(qs_env, c_loc_orb, moments)
639 ELSE
640 CALL center_spread_loc(qs_env, c_loc_orb, moments)
641 END IF
642 !
643 IF (ASSOCIATED(ibo_cc_section)) THEN
644 CALL print_center_spread(moments, nocc, ibo_cc_section)
645 END IF
646
647 IF (iao_env%do_fragments) CALL print_fragment_association(qs_env, moments, unit_nr)
648
649 IF (PRESENT(bond_centers)) THEN
650 nx = SIZE(bond_centers, 1)
651 no = SIZE(bond_centers, 2)
652 ns = SIZE(bond_centers, 3)
653 cpassert(no >= nvec)
654 cpassert(ns == nspin)
655 cpassert(nx >= 3)
656 nx = min(nx, 5)
657 bond_centers(1:nx, 1:nvec, 1:ns) = moments(1:nx, 1:nvec, 1:ns)
658 END IF
659 DEALLOCATE (moments)
660 END IF
661 !
662 IF (molden_ibo) THEN
663 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
664 CALL get_ks_env(ks_env=ks_env, particle_set=particle_set)
665 IF (unit_nr > 0) THEN
666 WRITE (unit_nr, '(T2,A)') ' Write IBO in MOLDEN Format'
667 END IF
668 ALLOCATE (mo_loc(nspin))
669 DO ispin = 1, nspin
670 CALL get_mo_set(my_mos(ispin), nao=nao)
671 nvec = nocc(ispin)
672 CALL allocate_mo_set(mo_loc(ispin), nao, nvec, nvec, 0.0_dp, 1.0_dp, 0.0_dp)
673 CALL init_mo_set(mo_loc(ispin), fm_ref=c_loc_orb(ispin), name="ibo_orb")
674 CALL cp_fm_to_fm(c_loc_orb(ispin), mo_loc(ispin)%mo_coeff)
675 CALL set_mo_set(mo_loc(ispin), homo=nvec)
676 mo_loc(ispin)%occupation_numbers = 1.0_dp
677 END DO
678 ! Print IBO functions: molden format
679 CALL write_mos_molden(mo_loc, qs_kind_set, particle_set, ibo_molden_section, cell=cell, qs_env=qs_env)
680 DO ispin = 1, nspin
681 CALL deallocate_mo_set(mo_loc(ispin))
682 END DO
683 DEALLOCATE (mo_loc)
684 END IF
685 !
686 IF (cubes_ibo) THEN
687 IF (unit_nr > 0) THEN
688 WRITE (unit_nr, '(T2,A)') ' Write IBO on CUBE files'
689 END IF
690 ! Print localized orbital functions: cube file
691 CALL print_ibo_cubes(qs_env, ibo_cubes_section, c_loc_orb)
692 END IF
693 !
694 IF (PRESENT(mos) .AND. ALLOCATED(c_loc_orb)) THEN
695 ! c_loc_orb -> mos
696 DO ispin = 1, nspin
697 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff)
698 nvec = nocc(ispin)
699 CALL cp_fm_to_fm(c_loc_orb(ispin), mo_coeff, ncol=nvec)
700 END DO
701 END IF
702 CALL cp_fm_release(c_loc_orb)
703 END IF
704 DEALLOCATE (ref_basis_set_list)
705
706 IF (PRESENT(c_iao_coef)) THEN
707 CALL cp_fm_release(c_iao_coef)
708 ALLOCATE (c_iao_coef(nspin))
709 DO ispin = 1, nspin
710 CALL cp_fm_create(c_iao_coef(ispin), iao_coef(ispin)%matrix_struct)
711 CALL cp_fm_to_fm(iao_coef(ispin), c_iao_coef(ispin))
712 END DO
713 END IF
714 CALL cp_fm_release(iao_coef)
715
716 IF (unit_nr > 0) THEN
717 WRITE (unit_nr, '(T2,A)') &
718 '!----------------------------END OF IAO ANALYSIS------------------------------!'
719 END IF
720
721 CALL timestop(handle)
722
723 END SUBROUTINE iao_wfn_analysis
724
725! **************************************************************************************************
726!> \brief Computes projector matrices for ref to orb basis and reverse
727!> \param smat ...
728!> \param sref ...
729!> \param s_r_o ...
730!> \param p_o_r ...
731!> \param p_r_o ...
732!> \param eps_svd ...
733! **************************************************************************************************
734 SUBROUTINE iao_projectors(smat, sref, s_r_o, p_o_r, p_r_o, eps_svd)
735 TYPE(dbcsr_type), INTENT(INOUT) :: smat, sref, s_r_o
736 TYPE(cp_fm_type), INTENT(INOUT) :: p_o_r, p_r_o
737 REAL(kind=dp), INTENT(IN) :: eps_svd
738
739 CHARACTER(len=*), PARAMETER :: routinen = 'iao_projectors'
740
741 INTEGER :: handle, norb, nref
742 TYPE(cp_fm_struct_type), POINTER :: fm_struct
743 TYPE(cp_fm_type) :: fm_inv, fm_s, fm_sro
744
745 CALL timeset(routinen, handle)
746
747 CALL cp_fm_get_info(p_r_o, nrow_global=nref, ncol_global=norb)
748 CALL cp_fm_create(fm_sro, p_r_o%matrix_struct)
749 CALL copy_dbcsr_to_fm(s_r_o, fm_sro)
750
751 NULLIFY (fm_struct)
752 CALL cp_fm_struct_create(fm_struct, nrow_global=norb, ncol_global=norb, &
753 template_fmstruct=p_r_o%matrix_struct)
754 CALL cp_fm_create(fm_s, fm_struct, name="smat")
755 CALL cp_fm_create(fm_inv, fm_struct, name="sinv")
756 CALL cp_fm_struct_release(fm_struct)
757 CALL copy_dbcsr_to_fm(smat, fm_s)
758 CALL cp_fm_invert(fm_s, fm_inv, eps_svd=eps_svd)
759 CALL parallel_gemm('N', 'T', norb, nref, norb, 1.0_dp, fm_inv, fm_sro, 0.0_dp, p_o_r)
760 CALL cp_fm_release(fm_s)
761 CALL cp_fm_release(fm_inv)
762
763 NULLIFY (fm_struct)
764 CALL cp_fm_struct_create(fm_struct, nrow_global=nref, ncol_global=nref, &
765 template_fmstruct=p_r_o%matrix_struct)
766 CALL cp_fm_create(fm_s, fm_struct, name="sref")
767 CALL cp_fm_create(fm_inv, fm_struct, name="sinv")
768 CALL cp_fm_struct_release(fm_struct)
769 CALL copy_dbcsr_to_fm(sref, fm_s)
770 CALL cp_fm_invert(fm_s, fm_inv, eps_svd=eps_svd)
771 CALL parallel_gemm('N', 'N', nref, norb, nref, 1.0_dp, fm_inv, fm_sro, 0.0_dp, p_r_o)
772 CALL cp_fm_release(fm_s)
773 CALL cp_fm_release(fm_inv)
774
775 CALL cp_fm_release(fm_sro)
776
777 CALL timestop(handle)
778
779 END SUBROUTINE iao_projectors
780
781! **************************************************************************************************
782!> \brief Computes intrinsic orbitals for a given MO vector set
783!> \param smat ...
784!> \param p_o_r ...
785!> \param p_r_o ...
786!> \param cvec ...
787!> \param avec ...
788! **************************************************************************************************
789 SUBROUTINE intrinsic_ao_calc(smat, p_o_r, p_r_o, cvec, avec)
790 TYPE(dbcsr_type), INTENT(INOUT) :: smat
791 TYPE(cp_fm_type), INTENT(INOUT) :: p_o_r, p_r_o, cvec, avec
792
793 CHARACTER(len=*), PARAMETER :: routinen = 'intrinsic_ao_calc'
794
795 INTEGER :: handle, nao, norb, nref
796 TYPE(cp_fm_struct_type), POINTER :: fm_struct
797 TYPE(cp_fm_type) :: ctvec, pc, sc, sct, vec1
798
799 CALL timeset(routinen, handle)
800
801 ! number of orbitals
802 CALL cp_fm_get_info(cvec, ncol_global=norb)
803 ! basis set sizes
804 CALL cp_fm_get_info(p_r_o, nrow_global=nref, ncol_global=nao)
805 ! temp array
806 NULLIFY (fm_struct)
807 CALL cp_fm_struct_create(fm_struct, nrow_global=nref, ncol_global=norb, &
808 template_fmstruct=cvec%matrix_struct)
809 CALL cp_fm_create(pc, fm_struct)
810 CALL cp_fm_struct_release(fm_struct)
811 ! CT = orth(Por.Pro.C)
812 CALL parallel_gemm('N', 'N', nref, norb, nao, 1.0_dp, p_r_o, cvec, 0.0_dp, pc)
813 CALL cp_fm_create(ctvec, cvec%matrix_struct)
814 CALL parallel_gemm('N', 'N', nao, norb, nref, 1.0_dp, p_o_r, pc, 0.0_dp, ctvec)
815 CALL cp_fm_release(pc)
816 CALL make_basis_lowdin(ctvec, norb, smat)
817 ! S*C and S*CT
818 CALL cp_fm_create(sc, cvec%matrix_struct)
819 CALL cp_dbcsr_sm_fm_multiply(smat, cvec, sc, ncol=norb)
820 CALL cp_fm_create(sct, cvec%matrix_struct)
821 CALL cp_dbcsr_sm_fm_multiply(smat, ctvec, sct, ncol=norb)
822 CALL cp_fm_struct_create(fm_struct, nrow_global=norb, ncol_global=nref, &
823 template_fmstruct=cvec%matrix_struct)
824 CALL cp_fm_create(pc, fm_struct)
825 CALL cp_fm_struct_release(fm_struct)
826 ! V1 = (CT*SCT(T))Por
827 CALL parallel_gemm('T', 'N', norb, nref, nao, 1.0_dp, sct, p_o_r, 0.0_dp, pc)
828 NULLIFY (fm_struct)
829 CALL cp_fm_struct_create(fm_struct, nrow_global=nao, ncol_global=nref, &
830 template_fmstruct=cvec%matrix_struct)
831 CALL cp_fm_create(vec1, fm_struct)
832 CALL cp_fm_struct_release(fm_struct)
833 CALL parallel_gemm('N', 'N', nao, nref, norb, 1.0_dp, ctvec, pc, 0.0_dp, vec1)
834 ! A = C*SC(T)*V1
835 CALL parallel_gemm('T', 'N', norb, nref, nao, 1.0_dp, sc, vec1, 0.0_dp, pc)
836 CALL parallel_gemm('N', 'N', nao, nref, norb, 1.0_dp, cvec, pc, 0.0_dp, avec)
837 ! V1 = Por - V1
838 CALL cp_fm_geadd(1.0_dp, 'N', p_o_r, -1.0_dp, vec1)
839 ! A = A + V1
840 CALL cp_fm_geadd(1.0_dp, 'N', vec1, 1.0_dp, avec)
841 ! A = A - C*SC(T)*V1
842 CALL parallel_gemm('T', 'N', norb, nref, nao, 1.0_dp, sc, vec1, 0.0_dp, pc)
843 CALL parallel_gemm('N', 'N', nao, nref, norb, -1.0_dp, cvec, pc, 1.0_dp, avec)
844 ! A = orth(A)
845 CALL make_basis_lowdin(avec, nref, smat)
846
847 ! clean up
848 CALL cp_fm_release(pc)
849 CALL cp_fm_release(vec1)
850 CALL cp_fm_release(sc)
851 CALL cp_fm_release(sct)
852 CALL cp_fm_release(ctvec)
853
854 CALL timestop(handle)
855
856 END SUBROUTINE intrinsic_ao_calc
857
858! **************************************************************************************************
859!> \brief Calculate the density matrix from fm vectors using occupation numbers
860!> \param cvec ...
861!> \param density_matrix ...
862!> \param occupation ...
863!> \param uniform_occupation ...
864! **************************************************************************************************
865 SUBROUTINE iao_calculate_dmat_diag(cvec, density_matrix, occupation, uniform_occupation)
866
867 TYPE(cp_fm_type), INTENT(IN) :: cvec
868 TYPE(dbcsr_type) :: density_matrix
869 REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: occupation
870 LOGICAL, INTENT(IN) :: uniform_occupation
871
872 CHARACTER(len=*), PARAMETER :: routineN = 'iao_calculate_dmat_diag'
873
874 INTEGER :: handle, ncol
875 REAL(KIND=dp) :: alpha
876 TYPE(cp_fm_type) :: fm_tmp
877
878 CALL timeset(routinen, handle)
879
880 CALL dbcsr_set(density_matrix, 0.0_dp)
881
882 CALL cp_fm_get_info(cvec, ncol_global=ncol)
883 IF (.NOT. uniform_occupation) THEN
884 CALL cp_fm_create(fm_tmp, cvec%matrix_struct)
885 CALL cp_fm_to_fm(cvec, fm_tmp)
886 CALL cp_fm_column_scale(fm_tmp, occupation(1:ncol))
887 alpha = 1.0_dp
888 CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=density_matrix, &
889 matrix_v=cvec, matrix_g=fm_tmp, &
890 ncol=ncol, alpha=alpha)
891 CALL cp_fm_release(fm_tmp)
892 ELSE
893 alpha = occupation(1)
894 CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=density_matrix, &
895 matrix_v=cvec, ncol=ncol, alpha=alpha)
896 END IF
897
898 CALL timestop(handle)
899
900 END SUBROUTINE iao_calculate_dmat_diag
901
902! **************************************************************************************************
903!> \brief Calculate the density matrix from fm vectors using an occupation matrix
904!> \param cvec ...
905!> \param density_matrix ...
906!> \param weight ...
907!> \param occmat ...
908! **************************************************************************************************
909 SUBROUTINE iao_calculate_dmat_full(cvec, density_matrix, weight, occmat)
910
911 TYPE(cp_fm_type), INTENT(IN) :: cvec
912 TYPE(dbcsr_type) :: density_matrix
913 REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: weight
914 TYPE(cp_fm_type), INTENT(IN) :: occmat
915
916 CHARACTER(len=*), PARAMETER :: routinen = 'iao_calculate_dmat_full'
917
918 INTEGER :: handle, ic, jc, ncol
919 REAL(kind=dp) :: alpha
920 TYPE(cp_fm_struct_type), POINTER :: fm_struct
921 TYPE(cp_fm_type) :: fm1, fm2
922
923 CALL timeset(routinen, handle)
924
925 CALL dbcsr_set(density_matrix, 0.0_dp)
926
927 CALL cp_fm_struct_create(fm_struct, ncol_global=1, &
928 template_fmstruct=cvec%matrix_struct)
929 CALL cp_fm_create(fm1, fm_struct)
930 CALL cp_fm_create(fm2, fm_struct)
931 CALL cp_fm_struct_release(fm_struct)
932
933 CALL cp_fm_get_info(cvec, ncol_global=ncol)
934 DO ic = 1, ncol
935 CALL cp_fm_to_fm(cvec, fm1, ncol=1, source_start=ic, target_start=1)
936 DO jc = 1, ncol
937 CALL cp_fm_to_fm(cvec, fm2, ncol=1, source_start=jc, target_start=1)
938 CALL cp_fm_get_element(occmat, ic, jc, alpha)
939 alpha = weight(ic)*alpha
940 CALL cp_dbcsr_plus_fm_fm_t(density_matrix, fm1, fm2, ncol=1, &
941 alpha=alpha, symmetry_mode=1)
942 END DO
943 END DO
944 CALL cp_fm_release(fm1)
945 CALL cp_fm_release(fm2)
946
947 CALL timestop(handle)
948
949 END SUBROUTINE iao_calculate_dmat_full
950
951! **************************************************************************************************
952!> \brief compute the atomic charges (orthogonal basis)
953!> \param p_matrix ...
954!> \param charges ...
955! **************************************************************************************************
956 SUBROUTINE iao_charges(p_matrix, charges)
957 TYPE(dbcsr_type) :: p_matrix
958 REAL(kind=dp), DIMENSION(:) :: charges
959
960 INTEGER :: i, iblock_col, iblock_row
961 REAL(kind=dp) :: trace
962 REAL(kind=dp), DIMENSION(:, :), POINTER :: p_block
963 TYPE(dbcsr_iterator_type) :: iter
964 TYPE(mp_comm_type) :: group
965
966 charges = 0.0_dp
967
968 CALL dbcsr_iterator_start(iter, p_matrix)
969 DO WHILE (dbcsr_iterator_blocks_left(iter))
970 NULLIFY (p_block)
971 CALL dbcsr_iterator_next_block(iter, iblock_row, iblock_col, p_block)
972 cpassert(iblock_row == iblock_col)
973 trace = 0.0_dp
974 DO i = 1, SIZE(p_block, 1)
975 trace = trace + p_block(i, i)
976 END DO
977 charges(iblock_row) = trace
978 END DO
979 CALL dbcsr_iterator_stop(iter)
980
981 CALL dbcsr_get_info(p_matrix, group=group)
982 CALL group%sum(charges)
983
984 END SUBROUTINE iao_charges
985
986! **************************************************************************************************
987!> \brief Computes and prints the Cube Files for the intrinsic atomic orbitals
988!> \param qs_env ...
989!> \param print_section ...
990!> \param iao_coef ...
991!> \param basis_set_list ...
992! **************************************************************************************************
993 SUBROUTINE print_iao_cubes(qs_env, print_section, iao_coef, basis_set_list)
994 TYPE(qs_environment_type), POINTER :: qs_env
995 TYPE(section_vals_type), POINTER :: print_section
996 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: iao_coef
997 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
998
999 CHARACTER(LEN=default_path_length) :: filename, title
1000 INTEGER :: i, i_rep, ispin, ivec, iw, j, n_rep, &
1001 nat, natom, norb, nspins, nstart
1002 INTEGER, DIMENSION(:), POINTER :: atom_list, blk_sizes, first_bas, stride
1003 LOGICAL :: mpi_io
1004 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1005 TYPE(cell_type), POINTER :: cell
1006 TYPE(cp_logger_type), POINTER :: logger
1007 TYPE(dft_control_type), POINTER :: dft_control
1008 TYPE(particle_list_type), POINTER :: particles
1009 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1010 TYPE(pw_c1d_gs_type) :: wf_g
1011 TYPE(pw_env_type), POINTER :: pw_env
1012 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1013 TYPE(pw_r3d_rs_type) :: wf_r
1014 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1015 TYPE(qs_subsys_type), POINTER :: subsys
1016
1017 logger => cp_get_default_logger()
1018 stride => section_get_ivals(print_section, "STRIDE")
1019 CALL section_vals_val_get(print_section, "ATOM_LIST", n_rep_val=n_rep)
1020
1021 CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
1022 subsys=subsys, cell=cell, particle_set=particle_set, pw_env=pw_env, dft_control=dft_control)
1023 CALL qs_subsys_get(subsys, particles=particles)
1024
1025 CALL get_qs_env(qs_env=qs_env, natom=natom)
1026 ALLOCATE (blk_sizes(natom), first_bas(0:natom))
1027 CALL get_particle_set(particle_set, qs_kind_set, nsgf=blk_sizes, basis=basis_set_list)
1028 first_bas(0) = 0
1029 DO i = 1, natom
1030 first_bas(i) = first_bas(i - 1) + blk_sizes(i)
1031 END DO
1032
1033 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1034 CALL auxbas_pw_pool%create_pw(wf_r)
1035 CALL auxbas_pw_pool%create_pw(wf_g)
1036
1037 nspins = SIZE(iao_coef)
1038 nstart = min(1, n_rep)
1039
1040 DO ispin = 1, nspins
1041 DO i_rep = nstart, n_rep
1042 CALL cp_fm_get_info(iao_coef(ispin), ncol_global=norb)
1043 IF (i_rep == 0) THEN
1044 nat = natom
1045 ELSE
1046 CALL section_vals_val_get(print_section, "ATOM_LIST", i_rep_val=i_rep, i_vals=atom_list)
1047 nat = SIZE(atom_list)
1048 END IF
1049 DO i = 1, nat
1050 IF (i_rep == 0) THEN
1051 j = i
1052 ELSE
1053 j = atom_list(i)
1054 END IF
1055 cpassert(j >= 1 .AND. j <= natom)
1056 DO ivec = first_bas(j - 1) + 1, first_bas(j)
1057 WRITE (filename, '(a4,I5.5,a1,I1.1)') "IAO_", ivec, "_", ispin
1058 WRITE (title, *) "Intrinsic Atomic Orbitals ", ivec, " atom ", j, " spin ", ispin
1059 mpi_io = .true.
1060 iw = cp_print_key_unit_nr(logger, print_section, "", extension=".cube", &
1061 middle_name=trim(filename), file_position="REWIND", log_filename=.false., &
1062 mpi_io=mpi_io)
1063 CALL calculate_wavefunction(iao_coef(ispin), ivec, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
1064 cell, dft_control, particle_set, pw_env)
1065 CALL cp_pw_to_cube(wf_r, iw, title, particles=particles, stride=stride, mpi_io=mpi_io)
1066 CALL cp_print_key_finished_output(iw, logger, print_section, "", mpi_io=mpi_io)
1067 END DO
1068 END DO
1069 END DO
1070 END DO
1071 DEALLOCATE (blk_sizes, first_bas)
1072 CALL auxbas_pw_pool%give_back_pw(wf_r)
1073 CALL auxbas_pw_pool%give_back_pw(wf_g)
1074
1075 END SUBROUTINE print_iao_cubes
1076
1077! **************************************************************************************************
1078!> \brief Computes and prints the Cube Files for the intrinsic bond orbitals
1079!> \param qs_env ...
1080!> \param print_section ...
1081!> \param ibo_coef ...
1082! **************************************************************************************************
1083 SUBROUTINE print_ibo_cubes(qs_env, print_section, ibo_coef)
1084 TYPE(qs_environment_type), POINTER :: qs_env
1085 TYPE(section_vals_type), POINTER :: print_section
1086 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: ibo_coef
1087
1088 CHARACTER(LEN=default_path_length) :: filename, title
1089 INTEGER :: i, i_rep, ispin, iw, j, n_rep, norb, &
1090 nspins, nstart, nstate
1091 INTEGER, DIMENSION(:), POINTER :: state_list, stride
1092 LOGICAL :: mpi_io
1093 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1094 TYPE(cell_type), POINTER :: cell
1095 TYPE(cp_logger_type), POINTER :: logger
1096 TYPE(dft_control_type), POINTER :: dft_control
1097 TYPE(particle_list_type), POINTER :: particles
1098 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1099 TYPE(pw_c1d_gs_type) :: wf_g
1100 TYPE(pw_env_type), POINTER :: pw_env
1101 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1102 TYPE(pw_r3d_rs_type) :: wf_r
1103 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1104 TYPE(qs_subsys_type), POINTER :: subsys
1105
1106 cpassert(ASSOCIATED(print_section))
1107
1108 logger => cp_get_default_logger()
1109 stride => section_get_ivals(print_section, "STRIDE")
1110 CALL section_vals_val_get(print_section, "STATE_LIST", n_rep_val=n_rep)
1111
1112 CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
1113 subsys=subsys, cell=cell, particle_set=particle_set, pw_env=pw_env, dft_control=dft_control)
1114 CALL qs_subsys_get(subsys, particles=particles)
1115
1116 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1117 CALL auxbas_pw_pool%create_pw(wf_r)
1118 CALL auxbas_pw_pool%create_pw(wf_g)
1119
1120 nspins = SIZE(ibo_coef)
1121 nstart = min(1, n_rep)
1122
1123 DO ispin = 1, nspins
1124 DO i_rep = nstart, n_rep
1125 CALL cp_fm_get_info(ibo_coef(ispin), ncol_global=norb)
1126 IF (i_rep == 0) THEN
1127 nstate = norb
1128 ELSE
1129 CALL section_vals_val_get(print_section, "STATE_LIST", i_rep_val=i_rep, i_vals=state_list)
1130 nstate = SIZE(state_list)
1131 END IF
1132 DO i = 1, nstate
1133 IF (i_rep == 0) THEN
1134 j = i
1135 ELSE
1136 j = state_list(i)
1137 END IF
1138 cpassert(j >= 1 .AND. j <= norb)
1139 WRITE (filename, '(a4,I5.5,a1,I1.1)') "IBO_", j, "_", ispin
1140 WRITE (title, *) "Intrinsic Atomic Orbitals ", j, " spin ", ispin
1141 mpi_io = .true.
1142 iw = cp_print_key_unit_nr(logger, print_section, "", extension=".cube", &
1143 middle_name=trim(filename), file_position="REWIND", log_filename=.false., &
1144 mpi_io=mpi_io)
1145 CALL calculate_wavefunction(ibo_coef(ispin), j, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
1146 cell, dft_control, particle_set, pw_env)
1147 CALL cp_pw_to_cube(wf_r, iw, title, particles=particles, stride=stride, mpi_io=mpi_io)
1148 CALL cp_print_key_finished_output(iw, logger, print_section, "", mpi_io=mpi_io)
1149 END DO
1150 END DO
1151 END DO
1152
1153 CALL auxbas_pw_pool%give_back_pw(wf_r)
1154 CALL auxbas_pw_pool%give_back_pw(wf_g)
1155
1156 END SUBROUTINE print_ibo_cubes
1157
1158! **************************************************************************************************
1159!> \brief prints charge center and spreads for all orbitals
1160!> \param moments ...
1161!> \param nocc ...
1162!> \param print_section ...
1163!> \param iounit ...
1164! **************************************************************************************************
1165 SUBROUTINE print_center_spread(moments, nocc, print_section, iounit)
1166 REAL(kind=dp), DIMENSION(:, :, :), INTENT(IN) :: moments
1167 INTEGER, DIMENSION(:), INTENT(IN) :: nocc
1168 TYPE(section_vals_type), OPTIONAL, POINTER :: print_section
1169 INTEGER, INTENT(IN), OPTIONAL :: iounit
1170
1171 CHARACTER(LEN=default_path_length) :: filename
1172 INTEGER :: is, ispin, iw, nspin
1173 TYPE(cp_logger_type), POINTER :: logger
1174
1175 logger => cp_get_default_logger()
1176 nspin = SIZE(moments, 3)
1177
1178 IF (PRESENT(print_section)) THEN
1179 WRITE (filename, '(A18,I1.1)') "IBO_CENTERS_SPREAD"
1180 iw = cp_print_key_unit_nr(logger, print_section, "", extension=".csp", &
1181 middle_name=trim(filename), file_position="REWIND", log_filename=.false.)
1182 ELSE IF (PRESENT(iounit)) THEN
1183 iw = iounit
1184 ELSE
1185 iw = -1
1186 END IF
1187 IF (iw > 0) THEN
1188 DO ispin = 1, nspin
1189 WRITE (iw, "(T2,A,i1)") "Intrinsic Bond Orbitals: Centers and Spread for Spin ", ispin
1190 WRITE (iw, "(A7,T30,A6,T68,A7)") "State", "Center", "Spreads"
1191 DO is = 1, nocc(ispin)
1192 WRITE (iw, "(i7,3F15.8,8X,2F10.5)") is, moments(:, is, ispin)
1193 END DO
1194 END DO
1195 END IF
1196 IF (PRESENT(print_section)) THEN
1197 CALL cp_print_key_finished_output(iw, logger, print_section, "")
1198 END IF
1199
1200 END SUBROUTINE print_center_spread
1201
1202! **************************************************************************************************
1203!> \brief ...
1204!> \param qs_env ...
1205!> \param c_loc_orb ...
1206!> \param moments ...
1207! **************************************************************************************************
1208 SUBROUTINE center_spread_loc(qs_env, c_loc_orb, moments)
1209 TYPE(qs_environment_type), POINTER :: qs_env
1210 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: c_loc_orb
1211 REAL(kind=dp), DIMENSION(:, :, :), INTENT(INOUT) :: moments
1212
1213 CHARACTER(len=*), PARAMETER :: routinen = 'center_spread_loc'
1214 INTEGER, DIMENSION(6), PARAMETER :: list = [1, 2, 3, 4, 7, 9]
1215
1216 INTEGER :: handle, i, iop, iorb, ispin, nao, norb, &
1217 nspin
1218 REAL(kind=dp) :: xmii
1219 REAL(kind=dp), DIMENSION(3) :: rpoint
1220 TYPE(cell_type), POINTER :: cell
1221 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1222 TYPE(cp_fm_type) :: ccmat, ocvec
1223 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat
1224 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s
1225 TYPE(dbcsr_type), POINTER :: omat, smat
1226
1227 CALL timeset(routinen, handle)
1228
1229 CALL get_qs_env(qs_env=qs_env, matrix_s_kp=matrix_s)
1230 smat => matrix_s(1, 1)%matrix
1231 rpoint = 0.0_dp
1232 nspin = SIZE(c_loc_orb)
1233 moments = 0.0_dp
1234
1235 ALLOCATE (dipmat(9))
1236 DO i = 1, 9
1237 ALLOCATE (dipmat(i)%matrix)
1238 CALL dbcsr_copy(dipmat(i)%matrix, smat)
1239 CALL dbcsr_set(dipmat(i)%matrix, 0.0_dp)
1240 END DO
1241
1242 CALL build_local_moment_matrix(qs_env, dipmat, 2, rpoint)
1243
1244 DO ispin = 1, nspin
1245 CALL cp_fm_get_info(c_loc_orb(ispin), nrow_global=nao, ncol_global=norb)
1246 CALL cp_fm_create(ocvec, c_loc_orb(ispin)%matrix_struct)
1247 NULLIFY (fm_struct)
1248 CALL cp_fm_struct_create(fm_struct, nrow_global=norb, ncol_global=norb, &
1249 template_fmstruct=c_loc_orb(ispin)%matrix_struct)
1250 CALL cp_fm_create(ccmat, fm_struct)
1251 CALL cp_fm_struct_release(fm_struct)
1252 DO i = 1, 6
1253 iop = list(i)
1254 omat => dipmat(iop)%matrix
1255 CALL cp_dbcsr_sm_fm_multiply(omat, c_loc_orb(ispin), ocvec, ncol=norb)
1256 CALL parallel_gemm('T', 'N', norb, norb, nao, 1.0_dp, c_loc_orb(ispin), ocvec, &
1257 0.0_dp, ccmat)
1258 DO iorb = 1, norb
1259 CALL cp_fm_get_element(ccmat, iorb, iorb, xmii)
1260 IF (iop <= 3) THEN
1261 moments(iop, iorb, ispin) = moments(iop, iorb, ispin) + xmii
1262 moments(4, iorb, ispin) = moments(4, iorb, ispin) - xmii**2
1263 ELSE
1264 moments(4, iorb, ispin) = moments(4, iorb, ispin) + xmii
1265 END IF
1266 END DO
1267 END DO
1268 CALL cp_fm_release(ocvec)
1269 CALL cp_fm_release(ccmat)
1270 END DO
1271
1272 DO i = 1, 9
1273 CALL dbcsr_release(dipmat(i)%matrix)
1274 DEALLOCATE (dipmat(i)%matrix)
1275 END DO
1276 DEALLOCATE (dipmat)
1277
1278 CALL get_qs_env(qs_env=qs_env, cell=cell)
1279 DO ispin = 1, nspin
1280 DO iorb = 1, norb
1281 moments(1:3, iorb, ispin) = pbc(moments(1:3, iorb, ispin), cell)
1282 END DO
1283 END DO
1284
1285 CALL timestop(handle)
1286
1287 END SUBROUTINE center_spread_loc
1288
1289! **************************************************************************************************
1290!> \brief ...
1291!> \param qs_env ...
1292!> \param c_loc_orb ...
1293!> \param moments ...
1294! **************************************************************************************************
1295 SUBROUTINE center_spread_berry(qs_env, c_loc_orb, moments)
1296 TYPE(qs_environment_type), POINTER :: qs_env
1297 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: c_loc_orb
1298 REAL(kind=dp), DIMENSION(:, :, :), INTENT(INOUT) :: moments
1299
1300 CHARACTER(len=*), PARAMETER :: routinen = 'center_spread_berry'
1301
1302 COMPLEX(KIND=dp) :: z
1303 INTEGER :: dim_op, handle, i, idir, ispin, istate, &
1304 j, jdir, nao, norb, nspin
1305 REAL(dp), DIMENSION(3) :: c, cpbc
1306 REAL(dp), DIMENSION(6) :: weights
1307 REAL(kind=dp) :: imagpart, realpart, spread_i, spread_ii
1308 TYPE(cell_type), POINTER :: cell
1309 TYPE(cp_fm_struct_type), POINTER :: fm_struct
1310 TYPE(cp_fm_type) :: opvec
1311 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:, :) :: zij
1312 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1313 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set
1314
1315 CALL timeset(routinen, handle)
1316
1317 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, cell=cell)
1318
1319 IF (cell%orthorhombic) THEN
1320 dim_op = 3
1321 ELSE
1322 dim_op = 6
1323 END IF
1324 ALLOCATE (op_sm_set(2, dim_op))
1325 DO i = 1, dim_op
1326 DO j = 1, 2
1327 NULLIFY (op_sm_set(j, i)%matrix)
1328 ALLOCATE (op_sm_set(j, i)%matrix)
1329 CALL dbcsr_copy(op_sm_set(j, i)%matrix, matrix_s(1)%matrix)
1330 END DO
1331 END DO
1332 CALL initialize_weights(cell, weights)
1333
1334 CALL compute_berry_operator(qs_env, cell, op_sm_set, dim_op)
1335
1336 nspin = SIZE(c_loc_orb, 1)
1337 DO ispin = 1, nspin
1338 CALL cp_fm_get_info(c_loc_orb(ispin), nrow_global=nao, ncol_global=norb)
1339 CALL cp_fm_create(opvec, c_loc_orb(ispin)%matrix_struct)
1340 NULLIFY (fm_struct)
1341 CALL cp_fm_struct_create(fm_struct, nrow_global=norb, ncol_global=norb, &
1342 template_fmstruct=c_loc_orb(ispin)%matrix_struct)
1343 ALLOCATE (zij(2, dim_op))
1344
1345 ! Compute zij here
1346 DO i = 1, dim_op
1347 DO j = 1, 2
1348 CALL cp_fm_create(zij(j, i), fm_struct)
1349 CALL cp_fm_set_all(zij(j, i), 0.0_dp)
1350 CALL cp_dbcsr_sm_fm_multiply(op_sm_set(j, i)%matrix, c_loc_orb(ispin), opvec, ncol=norb)
1351 CALL parallel_gemm("T", "N", norb, norb, nao, 1.0_dp, c_loc_orb(ispin), opvec, 0.0_dp, zij(j, i))
1352 END DO
1353 END DO
1354
1355 CALL cp_fm_struct_release(fm_struct)
1356 CALL cp_fm_release(opvec)
1357
1358 DO istate = 1, norb
1359 c = 0.0_dp
1360 spread_i = 0.0_dp
1361 spread_ii = 0.0_dp
1362 DO jdir = 1, dim_op
1363 CALL cp_fm_get_element(zij(1, jdir), istate, istate, realpart)
1364 CALL cp_fm_get_element(zij(2, jdir), istate, istate, imagpart)
1365 z = cmplx(realpart, imagpart, dp)
1366 spread_i = spread_i - weights(jdir)* &
1367 log(realpart*realpart + imagpart*imagpart)/twopi/twopi
1368 spread_ii = spread_ii + weights(jdir)* &
1369 (1.0_dp - (realpart*realpart + imagpart*imagpart))/twopi/twopi
1370 IF (jdir < 4) THEN
1371 DO idir = 1, 3
1372 c(idir) = c(idir) + &
1373 (cell%hmat(idir, jdir)/twopi)*aimag(log(z))
1374 END DO
1375 END IF
1376 END DO
1377 cpbc = pbc(c, cell)
1378 moments(1:3, istate, ispin) = cpbc(1:3)
1379 moments(4, istate, ispin) = spread_i
1380 moments(5, istate, ispin) = spread_ii
1381 END DO
1382
1383 CALL cp_fm_release(zij)
1384
1385 END DO
1386
1387 DO i = 1, dim_op
1388 DO j = 1, 2
1389 CALL dbcsr_release(op_sm_set(j, i)%matrix)
1390 DEALLOCATE (op_sm_set(j, i)%matrix)
1391 END DO
1392 END DO
1393 DEALLOCATE (op_sm_set)
1394
1395 CALL timestop(handle)
1396
1397 END SUBROUTINE center_spread_berry
1398
1399! **************************************************************************************************
1400!> \brief ...
1401!> \param qs_env ...
1402!> \param oce_basis_set_list ...
1403!> \param smat_kind ...
1404!> \param sxo ...
1405!> \param iao_coef ...
1406!> \param oce_atom ...
1407!> \param unit_nr ...
1408! **************************************************************************************************
1409 SUBROUTINE iao_oce_expansion(qs_env, oce_basis_set_list, smat_kind, sxo, iao_coef, oce_atom, unit_nr)
1410 TYPE(qs_environment_type), POINTER :: qs_env
1411 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: oce_basis_set_list
1412 TYPE(cp_2d_r_p_type), DIMENSION(:) :: smat_kind
1413 TYPE(dbcsr_p_type), DIMENSION(:) :: sxo
1414 TYPE(cp_fm_type), DIMENSION(:) :: iao_coef
1415 TYPE(cp_2d_r_p_type), DIMENSION(:, :) :: oce_atom
1416 INTEGER, INTENT(IN) :: unit_nr
1417
1418 CHARACTER(len=*), PARAMETER :: routinen = 'iao_oce_expansion'
1419
1420 INTEGER :: handle, i, i1, i2, iao, iatom, ikind, &
1421 iset, ishell, ispin, l, m, maxl, n, &
1422 natom, nkind, noce, ns, nset, nsgf, &
1423 nspin
1424 INTEGER, DIMENSION(:), POINTER :: iao_blk_sizes, nshell, oce_blk_sizes, &
1425 orb_blk_sizes
1426 INTEGER, DIMENSION(:, :), POINTER :: first_sgf, last_sgf, lval
1427 LOGICAL :: found
1428 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ev, vector
1429 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: amat, bmat, filter, oce_comp, prol, vec
1430 REAL(kind=dp), DIMENSION(:, :), POINTER :: ablock
1431 TYPE(cp_2d_r_p_type), ALLOCATABLE, DIMENSION(:) :: sinv_kind
1432 TYPE(dbcsr_distribution_type) :: dbcsr_dist
1433 TYPE(dbcsr_type) :: iao_vec, sx_vec
1434 TYPE(gto_basis_set_type), POINTER :: oce_basis
1435 TYPE(mp_comm_type) :: group
1436 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1437 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1438 TYPE(qs_ks_env_type), POINTER :: ks_env
1439
1440 CALL timeset(routinen, handle)
1441
1442 ! basis sets: block sizes
1443 CALL dbcsr_get_info(sxo(1)%matrix, row_blk_size=oce_blk_sizes, col_blk_size=orb_blk_sizes, &
1444 distribution=dbcsr_dist)
1445 CALL get_qs_env(qs_env=qs_env, ks_env=ks_env, natom=natom)
1446 CALL get_ks_env(ks_env=ks_env, particle_set=particle_set, qs_kind_set=qs_kind_set)
1447 ALLOCATE (iao_blk_sizes(natom))
1448 DO iatom = 1, natom
1449 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1450 CALL get_qs_kind(qs_kind_set(ikind), nsgf=ns, basis_type="MIN")
1451 iao_blk_sizes(iatom) = ns
1452 END DO
1453
1454 CALL dbcsr_create(iao_vec, name="IAO_VEC", dist=dbcsr_dist, &
1455 matrix_type=dbcsr_type_no_symmetry, row_blk_size=orb_blk_sizes, &
1456 col_blk_size=iao_blk_sizes)
1457 CALL dbcsr_create(sx_vec, name="SX_VEC", dist=dbcsr_dist, &
1458 matrix_type=dbcsr_type_no_symmetry, row_blk_size=oce_blk_sizes, &
1459 col_blk_size=iao_blk_sizes)
1460 CALL dbcsr_reserve_diag_blocks(matrix=sx_vec)
1461
1462 nkind = SIZE(smat_kind)
1463 ALLOCATE (sinv_kind(nkind))
1464 DO ikind = 1, nkind
1465 noce = SIZE(smat_kind(ikind)%array, 1)
1466 ALLOCATE (sinv_kind(ikind)%array(noce, noce))
1467 sinv_kind(ikind)%array = smat_kind(ikind)%array
1468 CALL invmat_symm(sinv_kind(ikind)%array)
1469 END DO
1470 CALL dbcsr_get_info(iao_vec, group=group)
1471
1472 nspin = SIZE(iao_coef, 1)
1473 ALLOCATE (oce_comp(natom, nspin))
1474 oce_comp = 0.0_dp
1475 DO ispin = 1, nspin
1476 CALL copy_fm_to_dbcsr(iao_coef(ispin), iao_vec)
1477 CALL dbcsr_multiply("N", "N", 1.0_dp, sxo(1)%matrix, iao_vec, 0.0_dp, sx_vec, &
1478 retain_sparsity=.true.)
1479 DO iatom = 1, natom
1480 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1481 CALL dbcsr_get_block_p(matrix=sx_vec, &
1482 row=iatom, col=iatom, block=ablock, found=found)
1483 IF (found) THEN
1484 n = SIZE(ablock, 1)
1485 m = SIZE(ablock, 2)
1486 ablock = matmul(sinv_kind(ikind)%array, ablock)
1487 ALLOCATE (amat(n, m), bmat(m, m), ev(m), vec(m, m))
1488 amat(1:n, 1:m) = matmul(smat_kind(ikind)%array(1:n, 1:n), ablock(1:n, 1:m))
1489 bmat(1:m, 1:m) = matmul(transpose(ablock(1:n, 1:m)), amat(1:n, 1:m))
1490 CALL jacobi(bmat, ev, vec)
1491 oce_comp(iatom, ispin) = sum(ev(1:m))/real(m, kind=dp)
1492 DO i = 1, m
1493 ev(i) = 1._dp/sqrt(ev(i))
1494 bmat(1:m, i) = vec(1:m, i)*ev(i)
1495 END DO
1496 bmat(1:m, 1:m) = matmul(bmat(1:m, 1:m), transpose(vec(1:m, 1:m)))
1497 ablock(1:n, 1:m) = matmul(ablock(1:n, 1:m), bmat(1:m, 1:m))
1498 DEALLOCATE (amat, bmat, ev, vec)
1499 END IF
1500 END DO
1501 CALL dbcsr_replicate_all(sx_vec)
1502 DO iatom = 1, natom
1503 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1504 CALL dbcsr_get_block_p(matrix=sx_vec, &
1505 row=iatom, col=iatom, block=ablock, found=found)
1506 cpassert(found)
1507 n = SIZE(ablock, 1)
1508 m = SIZE(ablock, 2)
1509 ALLOCATE (oce_atom(iatom, ispin)%array(n, m))
1510 oce_atom(iatom, ispin)%array = ablock
1511 END DO
1512 END DO
1513
1514 CALL group%sum(oce_comp)
1515 IF (unit_nr > 0) THEN
1516 DO iatom = 1, natom
1517 WRITE (unit_nr, "(T4,A,I6,T30,A,2F12.4)") "Atom:", iatom, " Completeness: ", oce_comp(iatom, 1:nspin)
1518 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1519 oce_basis => oce_basis_set_list(ikind)%gto_basis_set
1520 CALL get_gto_basis_set(oce_basis, nset=nset, nshell=nshell, nsgf=nsgf, maxl=maxl, &
1521 l=lval, first_sgf=first_sgf, last_sgf=last_sgf)
1522 ALLOCATE (filter(nsgf, 0:maxl), vector(nsgf), prol(0:maxl, nspin))
1523 filter = 0.0_dp
1524 DO iset = 1, nset
1525 DO ishell = 1, nshell(iset)
1526 l = lval(ishell, iset)
1527 i1 = first_sgf(ishell, iset)
1528 i2 = last_sgf(ishell, iset)
1529 filter(i1:i2, l) = 1.0_dp
1530 END DO
1531 END DO
1532 !
1533 n = SIZE(oce_atom(iatom, 1)%array, 1)
1534 m = SIZE(oce_atom(iatom, 1)%array, 2)
1535 cpassert(n == nsgf)
1536 DO iao = 1, m
1537 prol = 0.0_dp
1538 DO ispin = 1, nspin
1539 DO l = 0, maxl
1540 vector(1:n) = oce_atom(iatom, ispin)%array(1:n, iao)*filter(1:n, l)
1541 prol(l, ispin) = sum(matmul(smat_kind(ikind)%array(1:n, 1:n), vector(1:n))*vector(1:n))
1542 END DO
1543 END DO
1544 WRITE (unit_nr, "(T4,I3,T15,A,T39,(6F7.4))") iao, " l-contributions:", (sum(prol(l, :)), l=0, maxl)
1545 END DO
1546 DEALLOCATE (filter, vector, prol)
1547 END DO
1548 WRITE (unit_nr, *)
1549 END IF
1550
1551 DEALLOCATE (oce_comp)
1552 DO ikind = 1, nkind
1553 DEALLOCATE (sinv_kind(ikind)%array)
1554 END DO
1555 DEALLOCATE (sinv_kind)
1556 DEALLOCATE (iao_blk_sizes)
1557 CALL dbcsr_release(iao_vec)
1558 CALL dbcsr_release(sx_vec)
1559
1560 CALL timestop(handle)
1561
1562 END SUBROUTINE iao_oce_expansion
1563
1564! **************************************************************************************************
1565!> \brief ...
1566!> \param smat_kind ...
1567!> \param basis_set_list ...
1568! **************************************************************************************************
1569 SUBROUTINE oce_overlap_matrix(smat_kind, basis_set_list)
1570 TYPE(cp_2d_r_p_type), DIMENSION(:) :: smat_kind
1571 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
1572
1573 CHARACTER(len=*), PARAMETER :: routinen = 'oce_overlap_matrix'
1574
1575 INTEGER :: handle, ikind, iset, jset, ldsab, m1, &
1576 m2, n1, n2, ncoa, ncob, nkind, nseta, &
1577 sgfa, sgfb
1578 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgfa, nsgfa
1579 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
1580 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: oint, owork
1581 REAL(kind=dp), DIMENSION(3) :: rab
1582 REAL(kind=dp), DIMENSION(:, :), POINTER :: rpgfa, scon_a, smat, zeta
1583 TYPE(gto_basis_set_type), POINTER :: basis_set
1584
1585 CALL timeset(routinen, handle)
1586
1587 rab(1:3) = 0.0_dp
1588
1589 nkind = SIZE(smat_kind)
1590 ldsab = 0
1591 DO ikind = 1, nkind
1592 basis_set => basis_set_list(ikind)%gto_basis_set
1593 cpassert(ASSOCIATED(basis_set))
1594 CALL get_gto_basis_set(gto_basis_set=basis_set, maxco=m1, nsgf=m2)
1595 ldsab = max(m1, m2, ldsab)
1596 END DO
1597
1598 ALLOCATE (oint(ldsab, ldsab), owork(ldsab, ldsab))
1599
1600 DO ikind = 1, nkind
1601 basis_set => basis_set_list(ikind)%gto_basis_set
1602 cpassert(ASSOCIATED(basis_set))
1603 smat => smat_kind(ikind)%array
1604 smat = 0.0_dp
1605 ! basis ikind
1606 first_sgfa => basis_set%first_sgf
1607 la_max => basis_set%lmax
1608 la_min => basis_set%lmin
1609 npgfa => basis_set%npgf
1610 nseta = basis_set%nset
1611 nsgfa => basis_set%nsgf_set
1612 rpgfa => basis_set%pgf_radius
1613 scon_a => basis_set%scon
1614 zeta => basis_set%zet
1615
1616 DO iset = 1, nseta
1617
1618 ncoa = npgfa(iset)*ncoset(la_max(iset))
1619 n1 = npgfa(iset)*(ncoset(la_max(iset)) - ncoset(la_min(iset) - 1))
1620 sgfa = first_sgfa(1, iset)
1621
1622 DO jset = 1, nseta
1623
1624 ncob = npgfa(jset)*ncoset(la_max(jset))
1625 n2 = npgfa(jset)*(ncoset(la_max(jset)) - ncoset(la_min(jset) - 1))
1626 sgfb = first_sgfa(1, jset)
1627
1628 ! calculate integrals and derivatives
1629 CALL overlap_ab(la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
1630 la_max(jset), la_min(jset), npgfa(jset), rpgfa(:, jset), zeta(:, jset), &
1631 rab, sab=oint(:, :))
1632 ! Contraction
1633 CALL contraction(oint(:, :), owork, ca=scon_a(:, sgfa:), na=n1, ma=nsgfa(iset), &
1634 cb=scon_a(:, sgfb:), nb=n2, mb=nsgfa(jset), fscale=1.0_dp, trans=.false.)
1635 CALL block_add("IN", owork, nsgfa(iset), nsgfa(jset), smat, &
1636 sgfa, sgfb, trans=.false.)
1637
1638 END DO
1639 END DO
1640
1641 END DO
1642 DEALLOCATE (oint, owork)
1643
1644 CALL timestop(handle)
1645
1646 END SUBROUTINE oce_overlap_matrix
1647
1648! **************************************************************************************************
1649!> \brief 2 by 2 rotation optimization for the Pipek-Mezey operator
1650!> \param zij_fm_set ...
1651!> \param vectors ...
1652!> \param order ...
1653!> \param accuracy ...
1654!> \param unit_nr ...
1655!> \par History
1656!> 05-2005 created
1657!> 10-2023 adapted from jacobi_rotation_pipek [JGH]
1658!> \author MI
1659! **************************************************************************************************
1660 SUBROUTINE pm_localization(zij_fm_set, vectors, order, accuracy, unit_nr)
1661
1662 TYPE(cp_fm_type), DIMENSION(:, :), INTENT(IN) :: zij_fm_set
1663 TYPE(cp_fm_type), INTENT(IN) :: vectors
1664 INTEGER, INTENT(IN) :: order
1665 REAL(kind=dp), INTENT(IN) :: accuracy
1666 INTEGER, INTENT(IN) :: unit_nr
1667
1668 INTEGER, PARAMETER :: max_sweeps = 250
1669
1670 INTEGER :: iatom, istate, jstate, natom, nstate, &
1671 sweeps
1672 REAL(kind=dp) :: aij, bij, ct, ftarget, mii, mij, mjj, &
1673 st, t1, t2, theta, tolerance, tt
1674 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: fdiag
1675 TYPE(cp_fm_type) :: rmat
1676
1677 CALL cp_fm_create(rmat, zij_fm_set(1, 1)%matrix_struct)
1678 CALL cp_fm_set_all(rmat, 0.0_dp, 1.0_dp)
1679
1680 CALL cp_fm_get_info(rmat, nrow_global=nstate)
1681 ALLOCATE (fdiag(nstate))
1682 tolerance = 1.0e10_dp
1683 sweeps = 0
1684 natom = SIZE(zij_fm_set, 1)
1685 IF (unit_nr > 0) THEN
1686 WRITE (unit_nr, '(A,T30,A,T45,A,T63,A,T77,A)') &
1687 " Jacobi Localization ", "Sweep", "Functional", "Gradient", "Time"
1688 END IF
1689 ! do jacobi sweeps until converged
1690 DO sweeps = 1, max_sweeps
1691 t1 = m_walltime()
1692 tolerance = 0.0_dp
1693 DO istate = 1, nstate
1694 DO jstate = istate + 1, nstate
1695 aij = 0.0_dp
1696 bij = 0.0_dp
1697 DO iatom = 1, natom
1698 CALL cp_fm_get_element(zij_fm_set(iatom, 1), istate, istate, mii)
1699 CALL cp_fm_get_element(zij_fm_set(iatom, 1), istate, jstate, mij)
1700 CALL cp_fm_get_element(zij_fm_set(iatom, 1), jstate, jstate, mjj)
1701 IF (order == 2) THEN
1702 aij = aij + 4._dp*mij**2 - (mii - mjj)**2
1703 bij = bij + 4._dp*mij*(mii - mjj)
1704 ELSE IF (order == 4) THEN
1705 aij = aij - mii**4 - mjj**4 + 6._dp*(mii**2 + mjj**2)*mij**2 + &
1706 mii**3*mjj + mii*mjj**3
1707 bij = bij + 4._dp*mij*(mii**3 - mjj**3)
1708 ELSE
1709 cpabort("PM order")
1710 END IF
1711 END DO
1712 IF ((aij**2 + bij**2) < 1.e-10_dp) cycle
1713 tolerance = tolerance + bij**2
1714 theta = 0.25_dp*atan2(bij, -aij)
1715 ct = cos(theta)
1716 st = sin(theta)
1717
1718 CALL cp_fm_rot_cols(rmat, istate, jstate, ct, st)
1719
1720 DO iatom = 1, natom
1721 CALL cp_fm_rot_cols(zij_fm_set(iatom, 1), istate, jstate, ct, st)
1722 CALL cp_fm_rot_rows(zij_fm_set(iatom, 1), istate, jstate, ct, st)
1723 END DO
1724 END DO
1725 END DO
1726 ftarget = 0.0_dp
1727 DO iatom = 1, natom
1728 CALL cp_fm_get_diag(zij_fm_set(iatom, 1), fdiag)
1729 ftarget = ftarget + sum(fdiag**order)
1730 END DO
1731 ftarget = ftarget**(1._dp/order)
1732 tolerance = sqrt(tolerance)
1733 t2 = m_walltime()
1734 tt = t2 - t1
1735 IF (unit_nr > 0) THEN
1736 WRITE (unit_nr, '(T31,I4,T39,F16.8,T55,G16.8,T71,F10.2)') sweeps, ftarget, tolerance, tt
1737 END IF
1738 IF (tolerance < accuracy) EXIT
1739 END DO
1740 DEALLOCATE (fdiag)
1741
1742 CALL rotate_orbitals(rmat, vectors)
1743 CALL cp_fm_release(rmat)
1744
1745 END SUBROUTINE pm_localization
1746! **************************************************************************************************
1747
1748END 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:104
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:103
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:83
iao_analysis::iao_calculate_dmat
Definition iao_analysis.F:130
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
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, rr_work)
Calculation of the two-center overlap integrals [a|b] over Cartesian Gaussian-type functions....
Definition ai_overlap.F:273
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:432
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, ccon)
...
Definition basis_set_types.F:643
basis_set_types::deallocate_gto_basis_set
subroutine, public deallocate_gto_basis_set(gto_basis_set)
...
Definition basis_set_types.F:170
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:1138
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_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:944
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1050
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:371
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:693
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:1096
cp_dbcsr_api::dbcsr_replicate_all
subroutine, public dbcsr_replicate_all(matrix)
...
Definition cp_dbcsr_api.F:1156
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:808
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, transposed)
...
Definition cp_dbcsr_api.F:971
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:1012
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1142
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:799
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm, plan)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:232
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:944
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:129
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:2587
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:1690
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:2631
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:249
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:1790
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:355
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:564
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:1038
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:627
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:534
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
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:1073
cp_realspace_grid_cube
A wrapper around pw_to_cube() which accepts particle_list_type.
Definition cp_realspace_grid_cube.F:12
cp_realspace_grid_cube::cp_pw_to_cube
subroutine, public cp_pw_to_cube(pw, unit_nr, title, particles, zeff, stride, max_file_size_mb, zero_tails, silent, mpi_io)
...
Definition cp_realspace_grid_cube.F:48
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:149
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:1166
iao_analysis::iao_charges
subroutine, public iao_charges(p_matrix, charges)
compute the atomic charges (orthogonal basis)
Definition iao_analysis.F:957
iao_types
Calculate ntrinsic atomic orbitals and analyze wavefunctions.
Definition iao_types.F:14
iao_types::organise_printout_for_rose
subroutine, public organise_printout_for_rose(qs_env, orb_basis_set_list)
Prints fragmented overlap matrices for interface with ROSE.
Definition iao_types.F:210
iao_types::print_fragment_association
subroutine, public print_fragment_association(qs_env, moments, unit_nr)
Associates IBO centers to fragments.
Definition iao_types.F:332
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::do_iaoloc_enone
integer, parameter, public do_iaoloc_enone
Definition input_constants.F:705
input_constants::do_iaoloc_pm2
integer, parameter, public do_iaoloc_pm2
Definition input_constants.F:705
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:1001
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:708
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:1052
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:141
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:1605
mathlib::invmat_symm
subroutine, public invmat_symm(a, potrf, uplo)
returns inverse of real symmetric, positive definite matrix
Definition mathlib.F:588
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
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, cell, unoccupied_orbs, unoccupied_evals, qs_env, calc_energies)
Write out the MOs in molden format for visualisation.
Definition molden_utils.F:113
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::ncoset
integer, dimension(:), allocatable, public ncoset
Definition orbital_pointers.F:42
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
particle_list_types
represent a simple array based list of the given type
Definition particle_list_types.F:15
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::get_particle_set
subroutine, public get_particle_set(particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, nmao, basis, ncgf)
Get the components of a particle set.
Definition particle_methods.F:123
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:2869
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:545
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:439
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, cneo_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, hund_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, proj_shell_charge, lr_atom, do_mtlr, u_j_loop, ao_coef, init_u_ramping_each_scf, reltmat, ghost, monovalent, 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:491
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, exc_accint, 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_vhxc, 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, xcint_weights, 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, sab_cneo, 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:343
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 reciprocal-space operators used by Berry localization. The operators contain the contrac...
Definition qs_loc_utils.F:487
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:1386
qs_localization_methods::initialize_weights
subroutine, public initialize_weights(cell, weights)
...
Definition qs_localization_methods.F:246
qs_localization_methods::scdm_qrfact
subroutine, public scdm_qrfact(vectors)
...
Definition qs_localization_methods.F:3027
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:300
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:502
qs_mo_types::init_mo_set
subroutine, public init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name, counter, complex_coeff)
initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this ...
Definition qs_mo_types.F:266
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:224
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:394
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, cmo_coeff)
Get the components of a MO set data structure.
Definition qs_mo_types.F:445
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, all_images, minimum_image, neighbor_image, first_component)
...
Definition qs_moments.F:166
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:1096
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:1529
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, lcart)
Calculation of the overlap matrix over Cartesian Gaussian functions.
Definition qs_overlap.F:575
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:137
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:60
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:780
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:182
cp_dbcsr_api::dbcsr_iterator_type
Definition cp_dbcsr_api.F:188
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
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:114
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:60
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:179
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:224
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:190
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:137
qs_mo_types::mo_set_type
Definition qs_mo_types.F:53
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