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minbas_wfn_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 localized minimal basis and analyze wavefunctions
10!> \par History
11!> 12.2016 created [JGH]
12!> \author JGH
13! **************************************************************************************************
14MODULE minbas_wfn_analysis
15 USE atomic_charges, ONLY: print_atomic_charges,&
16 print_bond_orders
17 USE atomic_kind_types, ONLY: atomic_kind_type
18 USE bibliography, ONLY: lu2004,&
19 cite_reference
20 USE cell_types, ONLY: cell_type
21 USE cp_blacs_env, ONLY: cp_blacs_env_type
22 USE cp_control_types, ONLY: dft_control_type
23 USE cp_dbcsr_api, ONLY: &
24 dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_get_block_p, &
25 dbcsr_get_occupation, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
26 dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_multiply, &
27 dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry, &
28 dbcsr_type_symmetric
29 USE cp_dbcsr_contrib, ONLY: dbcsr_dot
30 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
31 cp_dbcsr_plus_fm_fm_t,&
32 cp_dbcsr_sm_fm_multiply,&
33 dbcsr_allocate_matrix_set,&
34 dbcsr_deallocate_matrix_set
35 USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale
36 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
37 cp_fm_struct_release,&
38 cp_fm_struct_type
39 USE cp_fm_types, ONLY: cp_fm_create,&
40 cp_fm_get_diag,&
41 cp_fm_release,&
42 cp_fm_to_fm,&
43 cp_fm_type
44 USE cp_log_handling, ONLY: cp_get_default_logger,&
45 cp_logger_type
46 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
47 cp_print_key_unit_nr
48 USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
49 USE input_section_types, ONLY: section_get_ivals,&
50 section_vals_get,&
51 section_vals_get_subs_vals,&
52 section_vals_type,&
53 section_vals_val_get
54 USE iterate_matrix, ONLY: invert_hotelling
55 USE kinds, ONLY: default_path_length,&
56 dp
57 USE message_passing, ONLY: mp_para_env_type
58 USE minbas_methods, ONLY: minbas_calculation
59 USE molden_utils, ONLY: write_mos_molden
60 USE mulliken, ONLY: compute_bond_order,&
61 mulliken_charges
62 USE parallel_gemm_api, ONLY: parallel_gemm
63 USE particle_list_types, ONLY: particle_list_type
64 USE particle_methods, ONLY: get_particle_set
65 USE particle_types, ONLY: particle_type
66 USE pw_env_types, ONLY: pw_env_get,&
67 pw_env_type
68 USE pw_pool_types, ONLY: pw_pool_type
69 USE pw_types, ONLY: pw_c1d_gs_type,&
70 pw_r3d_rs_type
71 USE qs_collocate_density, ONLY: calculate_wavefunction
72 USE qs_environment_types, ONLY: get_qs_env,&
73 qs_environment_type
74 USE qs_kind_types, ONLY: qs_kind_type
75 USE qs_ks_types, ONLY: get_ks_env,&
76 qs_ks_env_type
77 USE qs_mo_methods, ONLY: make_basis_lowdin
78 USE qs_mo_types, ONLY: allocate_mo_set,&
79 deallocate_mo_set,&
80 get_mo_set,&
81 mo_set_type,&
82 set_mo_set
83 USE qs_subsys_types, ONLY: qs_subsys_get,&
84 qs_subsys_type
85#include "./base/base_uses.f90"
86
87 IMPLICIT NONE
88 PRIVATE
89
90 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'minbas_wfn_analysis'
91
92 PUBLIC :: minbas_analysis
93
94! **************************************************************************************************
95
96CONTAINS
97
98! **************************************************************************************************
99!> \brief ...
100!> \param qs_env ...
101!> \param input_section ...
102!> \param unit_nr ...
103! **************************************************************************************************
104 SUBROUTINE minbas_analysis(qs_env, input_section, unit_nr)
105 TYPE(qs_environment_type), POINTER :: qs_env
106 TYPE(section_vals_type), POINTER :: input_section
107 INTEGER, INTENT(IN) :: unit_nr
108
109 CHARACTER(len=*), PARAMETER :: routinen = 'minbas_analysis'
110
111 INTEGER :: handle, homo, i, ispin, nao, natom, &
112 nimages, nmao, nmo, nspin
113 INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: ecount
114 INTEGER, DIMENSION(:), POINTER :: col_blk_sizes, row_blk_sizes
115 LOGICAL :: do_bondorder, explicit, full_ortho, occeq
116 REAL(kind=dp) :: alpha, amax, eps_filter, filter_eps, &
117 trace
118 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: border, fnorm, mcharge, prmao
119 REAL(kind=dp), DIMENSION(:), POINTER :: occupation_numbers
120 TYPE(cell_type), POINTER :: cell
121 TYPE(cp_blacs_env_type), POINTER :: blacs_env
122 TYPE(cp_fm_struct_type), POINTER :: fm_struct_a, fm_struct_b, fm_struct_c
123 TYPE(cp_fm_type) :: fm1, fm2, fm3, fm4
124 TYPE(cp_fm_type), POINTER :: fm_mos
125 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
126 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef, pqmat, quambo, sqmat
127 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s
128 TYPE(dbcsr_type) :: psmat, sinv, smao, smaox, spmat
129 TYPE(dbcsr_type), POINTER :: smat
130 TYPE(dft_control_type), POINTER :: dft_control
131 TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: mbas
132 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
133 TYPE(mp_para_env_type), POINTER :: para_env
134 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
135 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
136 TYPE(qs_ks_env_type), POINTER :: ks_env
137 TYPE(section_vals_type), POINTER :: molden_section
138
139 ! only do MINBAS analysis if explicitly requested
140 CALL section_vals_get(input_section, explicit=explicit)
141 IF (.NOT. explicit) RETURN
142
143 ! k-points?
144 CALL get_qs_env(qs_env, dft_control=dft_control)
145 nspin = dft_control%nspins
146 nimages = dft_control%nimages
147 IF (nimages > 1) THEN
148 IF (unit_nr > 0) THEN
149 WRITE (unit=unit_nr, fmt="(T2,A)") &
150 "K-Points: Localized Minimal Basis Analysis not available."
151 END IF
152 END IF
153 IF (nimages > 1) RETURN
154
155 CALL timeset(routinen, handle)
156
157 IF (unit_nr > 0) THEN
158 WRITE (unit_nr, '(/,T2,A)') '!-----------------------------------------------------------------------------!'
159 WRITE (unit=unit_nr, fmt="(T26,A)") "LOCALIZED MINIMAL BASIS ANALYSIS"
160 WRITE (unit=unit_nr, fmt="(T18,A)") "W.C. Lu et al, J. Chem. Phys. 120, 2629 (2004)"
161 WRITE (unit_nr, '(T2,A)') '!-----------------------------------------------------------------------------!'
162 END IF
163 CALL cite_reference(lu2004)
164
165 ! input options
166 CALL section_vals_val_get(input_section, "EPS_FILTER", r_val=eps_filter)
167 CALL section_vals_val_get(input_section, "FULL_ORTHOGONALIZATION", l_val=full_ortho)
168 CALL section_vals_val_get(input_section, "BOND_ORDER", l_val=do_bondorder)
169
170 ! generate MAOs and QUAMBOs
171 CALL get_qs_env(qs_env, mos=mos)
172 NULLIFY (quambo, mao_coef)
173 CALL minbas_calculation(qs_env, mos, quambo, mao=mao_coef, iounit=unit_nr, &
174 full_ortho=full_ortho, eps_filter=eps_filter)
175 IF (ASSOCIATED(quambo)) THEN
176 CALL get_mo_set(mo_set=mos(1), nao=nao, nmo=nmo)
177 CALL get_qs_env(qs_env=qs_env, ks_env=ks_env)
178 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, natom=natom)
179 CALL get_ks_env(ks_env=ks_env, particle_set=particle_set, dbcsr_dist=dbcsr_dist)
180 ALLOCATE (row_blk_sizes(natom), col_blk_sizes(natom))
181 CALL get_particle_set(particle_set, qs_kind_set, nsgf=row_blk_sizes)
182 CALL get_particle_set(particle_set, qs_kind_set, nmao=col_blk_sizes)
183 nmao = sum(col_blk_sizes)
184
185 NULLIFY (pqmat, sqmat)
186 CALL dbcsr_allocate_matrix_set(sqmat, nspin)
187 CALL dbcsr_allocate_matrix_set(pqmat, nspin)
188 DO ispin = 1, nspin
189 ALLOCATE (sqmat(ispin)%matrix)
190 CALL dbcsr_create(matrix=sqmat(ispin)%matrix, &
191 name="SQMAT", dist=dbcsr_dist, matrix_type=dbcsr_type_symmetric, &
192 row_blk_size=col_blk_sizes, col_blk_size=col_blk_sizes)
193 ALLOCATE (pqmat(ispin)%matrix)
194 CALL dbcsr_create(matrix=pqmat(ispin)%matrix, &
195 name="PQMAT", dist=dbcsr_dist, matrix_type=dbcsr_type_symmetric, &
196 row_blk_size=col_blk_sizes, col_blk_size=col_blk_sizes)
197 END DO
198 DEALLOCATE (row_blk_sizes, col_blk_sizes)
199
200 ! Start wfn analysis
201 IF (unit_nr > 0) THEN
202 WRITE (unit_nr, '(/,T2,A)') 'Localized Minimal Basis Wavefunction Analysis'
203 END IF
204
205 ! localization of basis
206 DO ispin = 1, nspin
207 amax = dbcsr_get_occupation(quambo(ispin)%matrix)
208 IF (unit_nr > 0) THEN
209 WRITE (unit_nr, '(/,T2,A,I2,T69,F10.3,A2,/)') &
210 'Occupation of Basis Function Representation (Spin) ', ispin, amax*100._dp, ' %'
211 END IF
212 END DO
213
214 CALL get_qs_env(qs_env, matrix_s_kp=matrix_s)
215 CALL get_qs_env(qs_env=qs_env, para_env=para_env, blacs_env=blacs_env)
216 CALL cp_fm_struct_create(fm_struct_a, nrow_global=nao, ncol_global=nmao, &
217 para_env=para_env, context=blacs_env)
218 CALL cp_fm_create(fm1, fm_struct_a)
219 CALL cp_fm_struct_create(fm_struct_b, nrow_global=nmao, ncol_global=nmo, &
220 para_env=para_env, context=blacs_env)
221 CALL cp_fm_create(fm2, fm_struct_b)
222 CALL cp_fm_create(fm3, fm_struct_b)
223 CALL cp_fm_struct_create(fm_struct_c, nrow_global=nmo, ncol_global=nmo, &
224 para_env=para_env, context=blacs_env)
225 CALL cp_fm_create(fm4, fm_struct_c)
226 ALLOCATE (fnorm(nmo, nspin), ecount(natom, 3, nspin), prmao(natom, nspin))
227 ecount = 0
228 prmao = 0.0_dp
229 DO ispin = 1, nspin
230 CALL dbcsr_create(smao, name="S*QM", template=mao_coef(1)%matrix)
231 smat => matrix_s(1, 1)%matrix
232 CALL dbcsr_multiply("N", "N", 1.0_dp, smat, quambo(ispin)%matrix, 0.0_dp, smao)
233 ! calculate atomic extend of basis
234 CALL pm_extend(quambo(ispin)%matrix, smao, ecount(:, :, ispin))
235 CALL dbcsr_create(sinv, name="QM*S*QM", template=sqmat(ispin)%matrix)
236 CALL dbcsr_multiply("T", "N", 1.0_dp, quambo(ispin)%matrix, smao, 0.0_dp, sqmat(ispin)%matrix)
237 ! atomic MAO projection
238 CALL project_mao(mao_coef(ispin)%matrix, smao, sqmat(ispin)%matrix, prmao(:, ispin))
239 ! invert overlap
240 CALL invert_hotelling(sinv, sqmat(ispin)%matrix, 1.e-6_dp, silent=.true.)
241 CALL dbcsr_create(smaox, name="S*QM*SINV", template=smao)
242 CALL dbcsr_multiply("N", "N", 1.0_dp, smao, sinv, 0.0_dp, smaox)
243 CALL copy_dbcsr_to_fm(smaox, fm1)
244 CALL get_mo_set(mos(ispin), mo_coeff=fm_mos, homo=homo)
245 CALL parallel_gemm("T", "N", nmao, nmo, nao, 1.0_dp, fm1, fm_mos, 0.0_dp, fm2)
246 CALL cp_dbcsr_sm_fm_multiply(sqmat(ispin)%matrix, fm2, fm3, nmo)
247 CALL parallel_gemm("T", "N", nmo, nmo, nmao, 1.0_dp, fm2, fm3, 0.0_dp, fm4)
248 CALL cp_fm_get_diag(fm4, fnorm(1:nmo, ispin))
249 ! fm2 are the projected MOs (in MAO basis); orthogonalize the occupied subspace
250 CALL make_basis_lowdin(vmatrix=fm2, ncol=homo, matrix_s=sqmat(ispin)%matrix)
251 ! pmat
252 CALL get_mo_set(mos(ispin), occupation_numbers=occupation_numbers, maxocc=alpha)
253 occeq = all(occupation_numbers(1:homo) == alpha)
254 CALL dbcsr_copy(pqmat(ispin)%matrix, sqmat(ispin)%matrix)
255 CALL dbcsr_set(pqmat(ispin)%matrix, 0.0_dp)
256 IF (occeq) THEN
257 CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=pqmat(ispin)%matrix, matrix_v=fm2, &
258 ncol=homo, alpha=alpha, keep_sparsity=.false.)
259 ELSE
260 CALL cp_fm_to_fm(fm2, fm3)
261 CALL cp_fm_column_scale(fm3, occupation_numbers(1:homo))
262 alpha = 1.0_dp
263 CALL cp_dbcsr_plus_fm_fm_t(sparse_matrix=pqmat(ispin)%matrix, matrix_v=fm2, &
264 matrix_g=fm3, ncol=homo, alpha=alpha, keep_sparsity=.true.)
265 END IF
266
267 CALL dbcsr_release(smao)
268 CALL dbcsr_release(smaox)
269 CALL dbcsr_release(sinv)
270 END DO
271 ! Basis extension
272 CALL para_env%sum(ecount)
273 IF (unit_nr > 0) THEN
274 IF (nspin == 1) THEN
275 WRITE (unit_nr, '(T2,A,T20,A,T40,A,T60,A)') 'Ref. Atom', ' # > 0.100 ', ' # > 0.010 ', ' # > 0.001 '
276 DO i = 1, natom
277 WRITE (unit_nr, '(T2,I8,T20,I10,T40,I10,T60,I10)') i, ecount(i, 1:3, 1)
278 END DO
279 ELSE
280 WRITE (unit_nr, '(T2,A,T20,A,T40,A,T60,A)') 'Ref. Atom', ' # > 0.100 ', ' # > 0.010 ', ' # > 0.001 '
281 DO i = 1, natom
282 WRITE (unit_nr, '(T2,I8,T20,2I6,T40,2I6,T60,2I6)') &
283 i, ecount(i, 1, 1:2), ecount(i, 2, 1:2), ecount(i, 3, 1:2)
284 END DO
285 END IF
286 END IF
287 ! MAO projection
288 CALL para_env%sum(prmao)
289 IF (unit_nr > 0) THEN
290 DO ispin = 1, nspin
291 WRITE (unit_nr, '(/,T2,A,I2)') 'Projection on same atom MAO orbitals: Spin ', ispin
292 DO i = 1, natom, 2
293 IF (i < natom) THEN
294 WRITE (unit_nr, '(T2,A,I8,T20,A,F10.6,T42,A,I8,T60,A,F10.6)') &
295 " Atom:", i, "Projection:", prmao(i, ispin), " Atom:", i + 1, "Projection:", prmao(i + 1, ispin)
296 ELSE
297 WRITE (unit_nr, '(T2,A,I8,T20,A,F10.6)') " Atom:", i, "Projection:", prmao(i, ispin)
298 END IF
299 END DO
300 END DO
301 END IF
302 ! MO expansion completness
303 DO ispin = 1, nspin
304 CALL get_mo_set(mos(ispin), homo=homo, nmo=nmo)
305 IF (unit_nr > 0) THEN
306 WRITE (unit_nr, '(/,T2,A,I2)') 'MO expansion in Localized Minimal Basis: Spin ', ispin
307 WRITE (unit_nr, '(T64,A)') 'Occupied Orbitals'
308 WRITE (unit_nr, '(8F10.6)') fnorm(1:homo, ispin)
309 WRITE (unit_nr, '(T65,A)') 'Virtual Orbitals'
310 WRITE (unit_nr, '(8F10.6)') fnorm(homo + 1:nmo, ispin)
311 END IF
312 END DO
313 ! Mulliken population
314 IF (unit_nr > 0) THEN
315 WRITE (unit_nr, '(/,T2,A)') 'Mulliken Population Analysis '
316 END IF
317 ALLOCATE (mcharge(natom, nspin))
318 DO ispin = 1, nspin
319 CALL dbcsr_dot(pqmat(ispin)%matrix, sqmat(ispin)%matrix, trace)
320 IF (unit_nr > 0) THEN
321 WRITE (unit_nr, '(T2,A,I2,T66,F15.4)') 'Number of Electrons: Trace(PS) Spin ', ispin, trace
322 END IF
323 CALL mulliken_charges(pqmat(ispin)%matrix, sqmat(ispin)%matrix, para_env, mcharge(:, ispin))
324 END DO
325 CALL print_atomic_charges(particle_set, qs_kind_set, unit_nr, "Minimal Basis Mulliken Charges", &
326 electronic_charges=mcharge)
327 ! Mayer bond orders
328 IF (do_bondorder) THEN
329 ALLOCATE (border(natom, natom))
330 border = 0.0_dp
331 CALL dbcsr_create(psmat, name="PS", template=sqmat(1)%matrix, matrix_type=dbcsr_type_no_symmetry)
332 CALL dbcsr_create(spmat, name="SP", template=sqmat(1)%matrix, matrix_type=dbcsr_type_no_symmetry)
333 filter_eps = 1.e-6_dp
334 DO ispin = 1, nspin
335 CALL dbcsr_multiply("N", "N", 1.0_dp, pqmat(ispin)%matrix, sqmat(ispin)%matrix, 0.0_dp, psmat, &
336 filter_eps=filter_eps)
337 CALL dbcsr_multiply("N", "N", 1.0_dp, sqmat(ispin)%matrix, pqmat(ispin)%matrix, 0.0_dp, spmat, &
338 filter_eps=filter_eps)
339 CALL compute_bond_order(psmat, spmat, border)
340 END DO
341 CALL para_env%sum(border)
342 border = border*real(nspin, kind=dp)
343 CALL dbcsr_release(psmat)
344 CALL dbcsr_release(spmat)
345 CALL print_bond_orders(particle_set, unit_nr, border)
346 DEALLOCATE (border)
347 END IF
348
349 ! for printing purposes we now copy the QUAMBOs into MO format
350 ALLOCATE (mbas(nspin))
351 DO ispin = 1, nspin
352 CALL allocate_mo_set(mbas(ispin), nao, nmao, nmao, 0.0_dp, 1.0_dp, 0.0_dp)
353 CALL set_mo_set(mbas(ispin), homo=nmao)
354 ALLOCATE (mbas(ispin)%eigenvalues(nmao))
355 mbas(ispin)%eigenvalues = 0.0_dp
356 ALLOCATE (mbas(ispin)%occupation_numbers(nmao))
357 mbas(ispin)%occupation_numbers = 1.0_dp
358 CALL cp_fm_create(mbas(ispin)%mo_coeff, fm_struct_a)
359 CALL copy_dbcsr_to_fm(quambo(ispin)%matrix, mbas(ispin)%mo_coeff)
360 END DO
361
362 ! Print basis functions: cube files
363 DO ispin = 1, nspin
364 CALL get_mo_set(mbas(ispin), mo_coeff=fm_mos)
365 CALL post_minbas_cubes(qs_env, input_section, fm_mos, ispin)
366 END DO
367 ! Print basis functions: molden format
368 CALL get_qs_env(qs_env, cell=cell)
369 molden_section => section_vals_get_subs_vals(input_section, "MINBAS_MOLDEN")
370 CALL write_mos_molden(mbas, qs_kind_set, particle_set, molden_section, cell=cell, qs_env=qs_env)
371 DO ispin = 1, nspin
372 CALL deallocate_mo_set(mbas(ispin))
373 END DO
374 DEALLOCATE (mbas)
375
376 DEALLOCATE (fnorm, ecount, prmao, mcharge)
377 CALL cp_fm_release(fm1)
378 CALL cp_fm_release(fm2)
379 CALL cp_fm_release(fm3)
380 CALL cp_fm_release(fm4)
381 CALL cp_fm_struct_release(fm_struct_a)
382 CALL cp_fm_struct_release(fm_struct_b)
383 CALL cp_fm_struct_release(fm_struct_c)
384
385 ! clean up
386 CALL dbcsr_deallocate_matrix_set(sqmat)
387 CALL dbcsr_deallocate_matrix_set(pqmat)
388 CALL dbcsr_deallocate_matrix_set(mao_coef)
389 CALL dbcsr_deallocate_matrix_set(quambo)
390
391 END IF
392
393 IF (unit_nr > 0) THEN
394 WRITE (unit_nr, '(/,T2,A)') &
395 '!--------------------------END OF MINBAS ANALYSIS-----------------------------!'
396 END IF
397
398 CALL timestop(handle)
399
400 END SUBROUTINE minbas_analysis
401
402! **************************************************************************************************
403!> \brief ...
404!> \param quambo ...
405!> \param smao ...
406!> \param ecount ...
407! **************************************************************************************************
408 SUBROUTINE pm_extend(quambo, smao, ecount)
409 TYPE(dbcsr_type) :: quambo, smao
410 INTEGER, DIMENSION(:, :), INTENT(INOUT) :: ecount
411
412 INTEGER :: iatom, jatom, n
413 LOGICAL :: found
414 REAL(kind=dp) :: wij
415 REAL(kind=dp), DIMENSION(:, :), POINTER :: qblock, sblock
416 TYPE(dbcsr_iterator_type) :: dbcsr_iter
417
418 CALL dbcsr_iterator_start(dbcsr_iter, quambo)
419 DO WHILE (dbcsr_iterator_blocks_left(dbcsr_iter))
420 CALL dbcsr_iterator_next_block(dbcsr_iter, iatom, jatom, qblock)
421 CALL dbcsr_get_block_p(matrix=smao, row=iatom, col=jatom, block=sblock, found=found)
422 IF (found) THEN
423 n = SIZE(qblock, 2)
424 wij = abs(sum(qblock*sblock))/real(n, kind=dp)
425 IF (wij > 0.1_dp) THEN
426 ecount(jatom, 1) = ecount(jatom, 1) + 1
427 ELSEIF (wij > 0.01_dp) THEN
428 ecount(jatom, 2) = ecount(jatom, 2) + 1
429 ELSEIF (wij > 0.001_dp) THEN
430 ecount(jatom, 3) = ecount(jatom, 3) + 1
431 END IF
432 END IF
433 END DO
434 CALL dbcsr_iterator_stop(dbcsr_iter)
435
436 END SUBROUTINE pm_extend
437
438! **************************************************************************************************
439!> \brief ...
440!> \param mao ...
441!> \param smao ...
442!> \param sovl ...
443!> \param prmao ...
444! **************************************************************************************************
445 SUBROUTINE project_mao(mao, smao, sovl, prmao)
446 TYPE(dbcsr_type) :: mao, smao, sovl
447 REAL(kind=dp), DIMENSION(:), INTENT(INOUT) :: prmao
448
449 INTEGER :: i, iatom, jatom, n
450 LOGICAL :: found
451 REAL(kind=dp) :: wi
452 REAL(kind=dp), DIMENSION(:, :), POINTER :: qblock, sblock, so
453 TYPE(dbcsr_iterator_type) :: dbcsr_iter
454
455 CALL dbcsr_iterator_start(dbcsr_iter, mao)
456 DO WHILE (dbcsr_iterator_blocks_left(dbcsr_iter))
457 CALL dbcsr_iterator_next_block(dbcsr_iter, iatom, jatom, qblock)
458 cpassert(iatom == jatom)
459 CALL dbcsr_get_block_p(matrix=smao, row=iatom, col=jatom, block=sblock, found=found)
460 IF (found) THEN
461 CALL dbcsr_get_block_p(matrix=sovl, row=iatom, col=jatom, block=so, found=found)
462 n = SIZE(qblock, 2)
463 DO i = 1, n
464 wi = sum(qblock(:, i)*sblock(:, i))
465 prmao(iatom) = prmao(iatom) + wi/so(i, i)
466 END DO
467 END IF
468 END DO
469 CALL dbcsr_iterator_stop(dbcsr_iter)
470
471 END SUBROUTINE project_mao
472
473! **************************************************************************************************
474!> \brief Computes and prints the Cube Files for the minimal basis set
475!> \param qs_env ...
476!> \param print_section ...
477!> \param minbas_coeff ...
478!> \param ispin ...
479! **************************************************************************************************
480 SUBROUTINE post_minbas_cubes(qs_env, print_section, minbas_coeff, ispin)
481 TYPE(qs_environment_type), POINTER :: qs_env
482 TYPE(section_vals_type), POINTER :: print_section
483 TYPE(cp_fm_type), INTENT(IN) :: minbas_coeff
484 INTEGER, INTENT(IN) :: ispin
485
486 CHARACTER(LEN=default_path_length) :: filename, title
487 INTEGER :: i, i_rep, ivec, iw, j, n_rep, natom
488 INTEGER, DIMENSION(:), POINTER :: blk_sizes, first_bas, ilist, stride
489 LOGICAL :: explicit, mpi_io
490 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
491 TYPE(cell_type), POINTER :: cell
492 TYPE(cp_logger_type), POINTER :: logger
493 TYPE(dft_control_type), POINTER :: dft_control
494 TYPE(particle_list_type), POINTER :: particles
495 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
496 TYPE(pw_c1d_gs_type) :: wf_g
497 TYPE(pw_env_type), POINTER :: pw_env
498 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
499 TYPE(pw_r3d_rs_type) :: wf_r
500 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
501 TYPE(qs_subsys_type), POINTER :: subsys
502 TYPE(section_vals_type), POINTER :: minbas_section
503
504 minbas_section => section_vals_get_subs_vals(print_section, "MINBAS_CUBE")
505 CALL section_vals_get(minbas_section, explicit=explicit)
506 IF (.NOT. explicit) RETURN
507
508 logger => cp_get_default_logger()
509 stride => section_get_ivals(print_section, "MINBAS_CUBE%STRIDE")
510
511 CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
512 subsys=subsys, cell=cell, particle_set=particle_set, pw_env=pw_env, dft_control=dft_control)
513 CALL qs_subsys_get(subsys, particles=particles)
514
515 CALL get_qs_env(qs_env=qs_env, natom=natom)
516 ALLOCATE (blk_sizes(natom), first_bas(0:natom))
517 CALL get_particle_set(particle_set, qs_kind_set, nmao=blk_sizes)
518 first_bas(0) = 0
519 DO i = 1, natom
520 first_bas(i) = first_bas(i - 1) + blk_sizes(i)
521 END DO
522
523 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
524 CALL auxbas_pw_pool%create_pw(wf_r)
525 CALL auxbas_pw_pool%create_pw(wf_g)
526
527 ! loop over list of atoms
528 CALL section_vals_val_get(minbas_section, "ATOM_LIST", n_rep_val=n_rep)
529 IF (n_rep == 0) THEN
530 DO i = 1, natom
531 DO ivec = first_bas(i - 1) + 1, first_bas(i)
532 WRITE (filename, '(a4,I5.5,a1,I1.1)') "MINBAS_", ivec, "_", ispin
533 WRITE (title, *) "MINIMAL BASIS ", ivec, " atom ", i, " spin ", ispin
534 mpi_io = .true.
535 iw = cp_print_key_unit_nr(logger, print_section, "MINBAS_CUBE", extension=".cube", &
536 middle_name=trim(filename), file_position="REWIND", log_filename=.false., &
537 mpi_io=mpi_io)
538 CALL calculate_wavefunction(minbas_coeff, ivec, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
539 cell, dft_control, particle_set, pw_env)
540 CALL cp_pw_to_cube(wf_r, iw, title, particles=particles, stride=stride, mpi_io=mpi_io)
541 CALL cp_print_key_finished_output(iw, logger, print_section, "MINBAS_CUBE", mpi_io=mpi_io)
542 END DO
543 END DO
544 ELSE
545 DO i_rep = 1, n_rep
546 CALL section_vals_val_get(minbas_section, "ATOM_LIST", i_rep_val=i_rep, i_vals=ilist)
547 DO i = 1, SIZE(ilist, 1)
548 j = ilist(i)
549 DO ivec = first_bas(j - 1) + 1, first_bas(j)
550 WRITE (filename, '(a4,I5.5,a1,I1.1)') "MINBAS_", ivec, "_", ispin
551 WRITE (title, *) "MINIMAL BASIS ", ivec, " atom ", j, " spin ", ispin
552 mpi_io = .true.
553 iw = cp_print_key_unit_nr(logger, print_section, "MINBAS_CUBE", extension=".cube", &
554 middle_name=trim(filename), file_position="REWIND", log_filename=.false., &
555 mpi_io=mpi_io)
556 CALL calculate_wavefunction(minbas_coeff, ivec, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
557 cell, dft_control, particle_set, pw_env)
558 CALL cp_pw_to_cube(wf_r, iw, title, particles=particles, stride=stride, mpi_io=mpi_io)
559 CALL cp_print_key_finished_output(iw, logger, print_section, "MINBAS_CUBE", mpi_io=mpi_io)
560 END DO
561 END DO
562 END DO
563 END IF
564 DEALLOCATE (blk_sizes, first_bas)
565 CALL auxbas_pw_pool%give_back_pw(wf_r)
566 CALL auxbas_pw_pool%give_back_pw(wf_g)
567
568 END SUBROUTINE post_minbas_cubes
569
570END MODULE minbas_wfn_analysis
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:89
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:84
mulliken::mulliken_charges
Definition mulliken.F:36
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
atomic_charges
simple routine to print charges for all atomic charge methods (currently mulliken,...
Definition atomic_charges.F:14
atomic_charges::print_bond_orders
subroutine, public print_bond_orders(particle_set, scr, bond_orders)
Print Mayer bond orders.
Definition atomic_charges.F:197
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
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::lu2004
integer, save, public lu2004
Definition bibliography.F:36
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_iterator_next_block
subroutine, public dbcsr_iterator_next_block(iterator, row, column, block, block_number_argument_has_been_removed, row_size, col_size, row_offset, col_offset)
...
Definition cp_dbcsr_api.F:969
cp_dbcsr_api::dbcsr_iterator_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:943
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1040
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
cp_dbcsr_api::dbcsr_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:692
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:1086
cp_dbcsr_api::dbcsr_get_occupation
real(kind=dp) function, public dbcsr_get_occupation(matrix)
...
Definition cp_dbcsr_api.F:892
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:1002
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1194
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1132
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_dot
subroutine, public dbcsr_dot(matrix_a, matrix_b, trace)
Computes the dot product of two matrices, also known as the trace of their matrix product.
Definition cp_dbcsr_contrib.F:367
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:552
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t
subroutine, public cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
performs the multiplication sparse_matrix+dense_mat*dens_mat^T if matrix_g is not explicitly given,...
Definition cp_dbcsr_operations.F:695
cp_fm_basic_linalg
Basic linear algebra operations for full matrices.
Definition cp_fm_basic_linalg.F:14
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:1948
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_diag
subroutine, public cp_fm_get_diag(matrix, diag)
returns the diagonal elements of a fm
Definition cp_fm_types.F:591
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:169
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_realspace_grid_cube
A wrapper around pw_to_cube() which accepts particle_list_type.
Definition cp_realspace_grid_cube.F:12
cp_realspace_grid_cube::cp_pw_to_cube
subroutine, public cp_pw_to_cube(pw, unit_nr, title, particles, zeff, stride, max_file_size_mb, zero_tails, silent, mpi_io)
...
Definition cp_realspace_grid_cube.F:48
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_get_ivals
integer function, dimension(:), pointer, public section_get_ivals(section_vals, keyword_name)
...
Definition input_section_types.F:996
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
iterate_matrix
Routines useful for iterative matrix calculations.
Definition iterate_matrix.F:13
iterate_matrix::invert_hotelling
subroutine, public invert_hotelling(matrix_inverse, matrix, threshold, use_inv_as_guess, norm_convergence, filter_eps, accelerator_order, max_iter_lanczos, eps_lanczos, silent)
invert a symmetric positive definite matrix by Hotelling's method explicit symmetrization makes this ...
Definition iterate_matrix.F:473
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
minbas_methods
Calculate localized minimal basis.
Definition minbas_methods.F:14
minbas_methods::minbas_calculation
subroutine, public minbas_calculation(qs_env, mos, quambo, mao, iounit, full_ortho, eps_filter)
...
Definition minbas_methods.F:74
minbas_wfn_analysis
Calculate localized minimal basis and analyze wavefunctions.
Definition minbas_wfn_analysis.F:14
minbas_wfn_analysis::minbas_analysis
subroutine, public minbas_analysis(qs_env, input_section, unit_nr)
...
Definition minbas_wfn_analysis.F:105
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:85
mulliken
compute mulliken charges we (currently) define them as c_i = 1/2 [ (PS)_{ii} + (SP)_{ii} ]
Definition mulliken.F:13
mulliken::compute_bond_order
subroutine, public compute_bond_order(psmat, spmat, bond_order)
compute Mayer bond orders for a single spin channel for complete result sum up over all spins and mul...
Definition mulliken.F:657
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
particle_list_types
represent a simple array based list of the given type
Definition particle_list_types.F:15
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::get_particle_set
subroutine, public get_particle_set(particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, nmao, basis)
Get the components of a particle set.
Definition particle_methods.F:120
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:2858
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:530
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_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_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:341
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:454
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:207
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:354
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:399
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:134
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:633
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:115
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
particle_list_types::particle_list_type
represent a list of objects
Definition particle_list_types.F:46
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_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:47
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56