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qs_kpoint_state.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 Methods for preparing and committing k-point orbital states to the QS environment.
10! **************************************************************************************************
11MODULE qs_kpoint_state
12 USE cp_cfm_basic_linalg, ONLY: cp_cfm_gemm,&
13 cp_cfm_scale
14 USE cp_cfm_diag, ONLY: cp_cfm_geeig,&
15 cp_cfm_heevd
16 USE cp_cfm_types, ONLY: cp_cfm_create,&
17 cp_cfm_release,&
18 cp_cfm_to_cfm,&
19 cp_cfm_to_fm,&
20 cp_cfm_type,&
21 cp_fm_to_cfm
22 USE cp_dbcsr_api, ONLY: dbcsr_p_type
23 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
24 cp_fm_struct_release,&
25 cp_fm_struct_type
26 USE cp_fm_types, ONLY: cp_fm_create,&
27 cp_fm_get_info,&
28 cp_fm_release,&
29 cp_fm_set_all,&
30 cp_fm_to_fm,&
31 cp_fm_type,&
32 cp_fm_vectorsnorm
33 USE kinds, ONLY: dp
34 USE kpoint_methods, ONLY: kpoint_density_matrices,&
35 kpoint_density_transform,&
36 kpoint_set_mo_occupation
37 USE kpoint_types, ONLY: get_kpoint_info,&
38 kpoint_env_type,&
39 kpoint_type
40 USE mathconstants, ONLY: z_one,&
41 z_zero
42 USE message_passing, ONLY: mp_para_env_type
43 USE qs_energy_types, ONLY: qs_energy_type
44 USE qs_environment_types, ONLY: get_qs_env,&
45 qs_environment_type
46 USE qs_ks_types, ONLY: qs_ks_did_change
47 USE qs_mo_types, ONLY: get_mo_set,&
48 mo_set_type
49 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
50 USE qs_rho_methods, ONLY: qs_rho_update_rho
51 USE qs_rho_types, ONLY: qs_rho_get,&
52 qs_rho_type
53 USE qs_scf_types, ONLY: qs_scf_env_type
54 USE scf_control_types, ONLY: scf_control_type
55#include "./base/base_uses.f90"
56
57 IMPLICIT NONE
58 PRIVATE
59
60 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_kpoint_state'
61
62 PUBLIC :: qs_kpoint_copy_spin_mos, qs_kpoint_mos_initialized, &
63 qs_kpoint_state_canonicalize_fixed, qs_kpoint_state_commit, &
64 qs_kpoint_state_prepare_fixed_density
65
66CONTAINS
67
68! **************************************************************************************************
69!> \brief Reconstructs fixed-rank complex k-point orbitals from a density kernel.
70!> The density and overlap must first be transferred to kp%ot_hmat and kp%ot_smat. The
71!> largest natural-orbital subspace gives a metric-defined fixed-rank projector without
72!> replacing the guess by the ground-state projector of its initial Hamiltonian.
73!> \param kpoints K-point environment containing the transferred density and overlap matrices.
74! **************************************************************************************************
75 SUBROUTINE qs_kpoint_state_prepare_fixed_density(kpoints)
76 TYPE(kpoint_type), POINTER :: kpoints
77
78 INTEGER :: ikpoint_local, ispin, nao, nmo, nocc
79 LOGICAL :: use_real_wfn
80 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: density_eigenvalues
81 TYPE(cp_cfm_type) :: density_metric, density_work, matrix_p, &
82 matrix_s, matrix_s_work, projected
83 TYPE(cp_fm_struct_type), POINTER :: active_struct, square_struct
84 TYPE(cp_fm_type) :: active_im, active_re
85 TYPE(cp_fm_type), POINTER :: mo_coeff_im, mo_coeff_re
86 TYPE(kpoint_env_type), POINTER :: kp
87
88 NULLIFY (active_struct, kp, mo_coeff_im, mo_coeff_re, square_struct)
89
90 cpassert(ASSOCIATED(kpoints))
91 cpassert(ASSOCIATED(kpoints%kp_env))
92 CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn)
93 IF (use_real_wfn) THEN
94 cpabort("Fixed-density k-point OT initialization requires complex wavefunctions.")
95 END IF
96
97 DO ikpoint_local = 1, SIZE(kpoints%kp_env)
98 kp => kpoints%kp_env(ikpoint_local)%kpoint_env
99 cpassert(ASSOCIATED(kp))
100 cpassert(ASSOCIATED(kp%mos))
101 cpassert(ASSOCIATED(kp%ot_hmat))
102 cpassert(ASSOCIATED(kp%ot_smat))
103 cpassert(SIZE(kp%ot_hmat, 1) >= 2)
104 cpassert(SIZE(kp%ot_hmat, 2) >= SIZE(kp%mos, 2))
105 cpassert(SIZE(kp%ot_smat) >= 2)
106
107 CALL cp_fm_get_info(kp%ot_hmat(1, 1), matrix_struct=square_struct, nrow_global=nao)
108 CALL cp_cfm_create(matrix_p, square_struct, name="natural-orbital density P(k)")
109 CALL cp_cfm_create(matrix_s, square_struct, name="natural-orbital overlap S(k)")
110 CALL cp_fm_to_cfm(kp%ot_smat(1), kp%ot_smat(2), matrix_s)
111
112 DO ispin = 1, SIZE(kp%mos, 2)
113 CALL get_mo_set(kp%mos(1, ispin), homo=nocc, mo_coeff=mo_coeff_re, nmo=nmo)
114 CALL get_mo_set(kp%mos(2, ispin), mo_coeff=mo_coeff_im)
115 cpassert(ASSOCIATED(mo_coeff_re))
116 cpassert(ASSOCIATED(mo_coeff_im))
117 cpassert(nocc >= 1 .AND. nocc <= nmo)
118
119 CALL cp_fm_struct_create(active_struct, template_fmstruct=mo_coeff_re%matrix_struct, &
120 ncol_global=nocc)
121 CALL cp_fm_to_cfm(kp%ot_hmat(1, ispin), kp%ot_hmat(2, ispin), matrix_p)
122 CALL cp_cfm_create(projected, active_struct, name="fixed-density natural orbitals")
123 CALL cp_cfm_create(density_metric, square_struct, name="natural-orbital metric")
124 CALL cp_cfm_create(density_work, square_struct, name="natural-orbital work")
125 CALL cp_cfm_create(matrix_s_work, square_struct, name="natural-orbital overlap work")
126
127 ! The largest eigenvectors of S*P*S*C = S*C*n are the natural orbitals of
128 ! S**(1/2)*P*S**(1/2). Negating the left-hand side lets the generalized
129 ! eigensolver request only its lowest nocc eigenpairs when supported.
130 CALL cp_cfm_gemm('N', 'N', nao, nao, nao, z_one, matrix_p, matrix_s, &
131 z_zero, density_work)
132 CALL cp_cfm_gemm('N', 'N', nao, nao, nao, z_one, matrix_s, density_work, &
133 z_zero, density_metric)
134 CALL cp_cfm_scale(-z_one, density_metric)
135 CALL cp_cfm_to_cfm(matrix_s, matrix_s_work)
136 ALLOCATE (density_eigenvalues(nocc))
137 CALL cp_cfm_geeig(density_metric, matrix_s_work, projected, &
138 density_eigenvalues, density_work, lowest_subset=.true.)
139 DEALLOCATE (density_eigenvalues)
140
141 CALL cp_fm_create(active_re, active_struct, name="fixed-density orbitals real")
142 CALL cp_fm_create(active_im, active_struct, name="fixed-density orbitals imaginary")
143 CALL cp_cfm_to_fm(projected, active_re, active_im)
144 CALL cp_fm_set_all(mo_coeff_re, 0.0_dp)
145 CALL cp_fm_set_all(mo_coeff_im, 0.0_dp)
146 CALL cp_fm_to_fm(active_re, mo_coeff_re, nocc)
147 CALL cp_fm_to_fm(active_im, mo_coeff_im, nocc)
148
149 CALL cp_fm_release(active_im)
150 CALL cp_fm_release(active_re)
151 CALL cp_cfm_release(matrix_s_work)
152 CALL cp_cfm_release(density_work)
153 CALL cp_cfm_release(density_metric)
154 CALL cp_cfm_release(projected)
155 CALL cp_fm_struct_release(active_struct)
156 END DO
157
158 CALL cp_cfm_release(matrix_s)
159 CALL cp_cfm_release(matrix_p)
160 END DO
161
162 END SUBROUTINE qs_kpoint_state_prepare_fixed_density
163
164! **************************************************************************************************
165!> \brief Rotates a uniformly occupied k-point subspace into Ritz states of the current
166!> Hamiltonian and stores their energy labels. The Hamiltonian must first be transferred
167!> to kp%ot_hmat. Since the rotation is internal to a uniformly occupied subspace, it does
168!> not change the density represented by the orbitals.
169!> \param kpoints K-point environment containing the orbitals and transferred Hamiltonians.
170! **************************************************************************************************
171 SUBROUTINE qs_kpoint_state_canonicalize_fixed(kpoints)
172 TYPE(kpoint_type), POINTER :: kpoints
173
174 INTEGER :: ikpoint_local, ispin, nao, nmo, nocc
175 LOGICAL :: use_real_wfn
176 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ritz_values
177 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues_im, eigenvalues_re
178 TYPE(cp_cfm_type) :: coeff, eigenvectors, hblock, hc, &
179 matrix_h, rotated
180 TYPE(cp_fm_struct_type), POINTER :: active_struct, square_struct
181 TYPE(cp_fm_type) :: active_im, active_re
182 TYPE(cp_fm_type), POINTER :: mo_coeff_im, mo_coeff_re
183 TYPE(kpoint_env_type), POINTER :: kp
184
185 NULLIFY (active_struct, eigenvalues_im, eigenvalues_re, kp, mo_coeff_im, mo_coeff_re, &
186 square_struct)
187
188 cpassert(ASSOCIATED(kpoints))
189 cpassert(ASSOCIATED(kpoints%kp_env))
190 CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn)
191 IF (use_real_wfn) THEN
192 cpabort("Fixed-density k-point OT canonicalization requires complex wavefunctions.")
193 END IF
194
195 DO ikpoint_local = 1, SIZE(kpoints%kp_env)
196 kp => kpoints%kp_env(ikpoint_local)%kpoint_env
197 cpassert(ASSOCIATED(kp))
198 cpassert(ASSOCIATED(kp%mos))
199 cpassert(ASSOCIATED(kp%ot_hmat))
200 cpassert(SIZE(kp%ot_hmat, 1) >= 2)
201 cpassert(SIZE(kp%ot_hmat, 2) >= SIZE(kp%mos, 2))
202
203 CALL cp_fm_get_info(kp%ot_hmat(1, 1), matrix_struct=square_struct, nrow_global=nao)
204 CALL cp_cfm_create(matrix_h, square_struct, name="fixed-density Ritz Hamiltonian")
205
206 DO ispin = 1, SIZE(kp%mos, 2)
207 CALL get_mo_set(kp%mos(1, ispin), homo=nocc, mo_coeff=mo_coeff_re, nmo=nmo, &
208 eigenvalues=eigenvalues_re)
209 CALL get_mo_set(kp%mos(2, ispin), mo_coeff=mo_coeff_im, &
210 eigenvalues=eigenvalues_im)
211 cpassert(ASSOCIATED(mo_coeff_re))
212 cpassert(ASSOCIATED(mo_coeff_im))
213 cpassert(ASSOCIATED(eigenvalues_re))
214 cpassert(ASSOCIATED(eigenvalues_im))
215 cpassert(nocc >= 1 .AND. nocc <= nmo)
216 cpassert(SIZE(eigenvalues_re) >= nocc)
217 cpassert(SIZE(eigenvalues_im) >= nocc)
218
219 CALL cp_fm_struct_create(active_struct, template_fmstruct=mo_coeff_re%matrix_struct, &
220 ncol_global=nocc)
221 CALL cp_fm_create(active_re, active_struct, name="fixed-density Ritz orbitals real")
222 CALL cp_fm_create(active_im, active_struct, name="fixed-density Ritz orbitals imaginary")
223 CALL cp_fm_to_fm(mo_coeff_re, active_re, nocc)
224 CALL cp_fm_to_fm(mo_coeff_im, active_im, nocc)
225
226 CALL cp_cfm_create(coeff, active_struct, name="fixed-density Ritz orbitals")
227 CALL cp_cfm_create(hc, active_struct, name="fixed-density Ritz HC")
228 CALL cp_cfm_create(rotated, active_struct, name="fixed-density Ritz rotated orbitals")
229 CALL cp_cfm_create(hblock, active_struct, nrow=nocc, ncol=nocc, &
230 name="fixed-density projected Hamiltonian")
231 CALL cp_cfm_create(eigenvectors, active_struct, nrow=nocc, ncol=nocc, &
232 name="fixed-density Ritz eigenvectors")
233 CALL cp_fm_to_cfm(kp%ot_hmat(1, ispin), kp%ot_hmat(2, ispin), matrix_h)
234 CALL cp_fm_to_cfm(active_re, active_im, coeff)
235
236 CALL cp_cfm_gemm('N', 'N', nao, nocc, nao, z_one, matrix_h, coeff, z_zero, hc)
237 CALL cp_cfm_gemm('C', 'N', nocc, nocc, nao, z_one, coeff, hc, z_zero, hblock)
238 ALLOCATE (ritz_values(nocc))
239 CALL cp_cfm_heevd(hblock, eigenvectors, ritz_values)
240 CALL cp_cfm_gemm('N', 'N', nao, nocc, nocc, z_one, coeff, eigenvectors, &
241 z_zero, rotated)
242 CALL cp_cfm_to_fm(rotated, active_re, active_im)
243 CALL cp_fm_to_fm(active_re, mo_coeff_re, nocc)
244 CALL cp_fm_to_fm(active_im, mo_coeff_im, nocc)
245 eigenvalues_re(1:nocc) = ritz_values
246 eigenvalues_im(1:nocc) = ritz_values
247 DEALLOCATE (ritz_values)
248
249 CALL cp_cfm_release(eigenvectors)
250 CALL cp_cfm_release(hblock)
251 CALL cp_cfm_release(rotated)
252 CALL cp_cfm_release(hc)
253 CALL cp_cfm_release(coeff)
254 CALL cp_fm_release(active_im)
255 CALL cp_fm_release(active_re)
256 CALL cp_fm_struct_release(active_struct)
257 END DO
258
259 CALL cp_cfm_release(matrix_h)
260 END DO
261
262 END SUBROUTINE qs_kpoint_state_canonicalize_fixed
263
264! **************************************************************************************************
265!> \brief Rebuilds the physical density from the current k-point orbitals and occupations.
266!> \param qs_env QS environment containing the orbital state to commit.
267!> \param update_occupations Recompute occupations from the current MO energies and SCF settings.
268!> \param separate_spin_occupations Fill restricted energy channels independently.
269!> \param fixed_occupations Restore the fixed occupied rank required by OT.
270! **************************************************************************************************
271 SUBROUTINE qs_kpoint_state_commit(qs_env, update_occupations, &
272 separate_spin_occupations, fixed_occupations)
273 TYPE(qs_environment_type), POINTER :: qs_env
274 LOGICAL, INTENT(IN) :: update_occupations
275 LOGICAL, INTENT(IN), OPTIONAL :: separate_spin_occupations, &
276 fixed_occupations
277
278 INTEGER :: ispin
279 LOGICAL :: fixed, separate_spins
280 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, rho_ao_kp
281 TYPE(kpoint_type), POINTER :: kpoints
282 TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos
283 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
284 POINTER :: sab_nl
285 TYPE(qs_energy_type), POINTER :: energy
286 TYPE(qs_rho_type), POINTER :: rho
287 TYPE(qs_scf_env_type), POINTER :: scf_env
288 TYPE(scf_control_type), POINTER :: scf_control
289
290 NULLIFY (energy, kpoints, matrix_s_kp, mos, rho_ao_kp, sab_nl, rho, scf_env, scf_control)
291
292 fixed = .false.
293 separate_spins = .false.
294 IF (PRESENT(fixed_occupations)) fixed = fixed_occupations
295 IF (PRESENT(separate_spin_occupations)) separate_spins = separate_spin_occupations
296 IF (fixed .AND. .NOT. update_occupations) THEN
297 cpabort("Fixed occupations can only be requested while updating occupations.")
298 END IF
299
300 CALL get_qs_env(qs_env, kpoints=kpoints, matrix_s_kp=matrix_s_kp, &
301 energy=energy, rho=rho, scf_env=scf_env, scf_control=scf_control)
302 CALL get_kpoint_info(kpoints, sab_nl=sab_nl)
303
304 IF (update_occupations) THEN
305 CALL kpoint_set_mo_occupation( &
306 kpoints, scf_control%smear, separate_spin_occupations=separate_spins)
307 IF (fixed) CALL qs_kpoint_set_fixed_occupations(kpoints)
308 END IF
309 CALL kpoint_density_matrices(kpoints)
310 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
311 CALL kpoint_density_transform(kpoints, rho_ao_kp, .false., &
312 matrix_s_kp(1, 1)%matrix, sab_nl, scf_env%scf_work1, &
313 overlap_rs=matrix_s_kp)
314 CALL qs_rho_update_rho(rho, qs_env=qs_env)
315 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
316
317 energy%kTS = 0.0_dp
318 energy%efermi = 0.0_dp
319 mos => kpoints%kp_env(1)%kpoint_env%mos
320 cpassert(ASSOCIATED(mos))
321 DO ispin = 1, SIZE(mos, 2)
322 energy%kTS = energy%kTS + mos(1, ispin)%kTS
323 energy%efermi = energy%efermi + mos(1, ispin)%mu
324 END DO
325 energy%efermi = energy%efermi/real(SIZE(mos, 2), kind=dp)
326
327 END SUBROUTINE qs_kpoint_state_commit
328
329! **************************************************************************************************
330!> \brief Checks whether every local k-point channel contains nonzero occupied orbitals.
331!> \param kpoints K-point environment.
332!> \param require_full_space Require every available orbital instead of the occupied block.
333!> \return True if every channel contains a nonzero real or imaginary coefficient.
334! **************************************************************************************************
335 FUNCTION qs_kpoint_mos_initialized(kpoints, require_full_space) RESULT(initialized)
336 TYPE(kpoint_type), POINTER :: kpoints
337 LOGICAL, INTENT(IN), OPTIONAL :: require_full_space
338 LOGICAL :: initialized
339
340 INTEGER :: icomponent, ikpoint_local, ispin, &
341 nactive, nmo, nocc
342 LOGICAL :: full_space
343 REAL(kind=dp) :: coefficient_norm
344 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: column_norm, component_norm
345 TYPE(cp_fm_type), POINTER :: mo_coeff
346 TYPE(kpoint_env_type), POINTER :: kp
347 TYPE(mp_para_env_type), POINTER :: para_env
348
349 NULLIFY (kp, mo_coeff, para_env)
350 cpassert(ASSOCIATED(kpoints))
351 cpassert(ASSOCIATED(kpoints%kp_env))
352
353 full_space = .false.
354 IF (PRESENT(require_full_space)) full_space = require_full_space
355 coefficient_norm = huge(1.0_dp)
356 DO ikpoint_local = 1, SIZE(kpoints%kp_env)
357 kp => kpoints%kp_env(ikpoint_local)%kpoint_env
358 cpassert(ASSOCIATED(kp))
359 cpassert(ASSOCIATED(kp%mos))
360 DO ispin = 1, SIZE(kp%mos, 2)
361 CALL get_mo_set(kp%mos(1, ispin), homo=nocc, mo_coeff=mo_coeff, nmo=nmo)
362 cpassert(ASSOCIATED(mo_coeff))
363 nactive = merge(nmo, nocc, full_space)
364 IF (nactive < 1 .OR. nactive > nmo) THEN
365 coefficient_norm = 0.0_dp
366 cycle
367 END IF
368 ALLOCATE (column_norm(nmo), component_norm(nmo))
369 column_norm(:) = 0.0_dp
370 DO icomponent = 1, SIZE(kp%mos, 1)
371 CALL get_mo_set(kp%mos(icomponent, ispin), mo_coeff=mo_coeff)
372 cpassert(ASSOCIATED(mo_coeff))
373 CALL cp_fm_vectorsnorm(mo_coeff, component_norm)
374 column_norm(:) = column_norm(:) + component_norm(:)**2
375 END DO
376 coefficient_norm = min(coefficient_norm, sqrt(minval(column_norm(1:nactive))))
377 DEALLOCATE (column_norm, component_norm)
378 END DO
379 END DO
380
381 CALL get_kpoint_info(kpoints, para_env=para_env)
382 cpassert(ASSOCIATED(para_env))
383 CALL para_env%min(coefficient_norm)
384 initialized = coefficient_norm > 100.0_dp*epsilon(1.0_dp)
385
386 END FUNCTION qs_kpoint_mos_initialized
387
388! **************************************************************************************************
389!> \brief Copies the first k-point spin channel into the remaining channels.
390!> \param kpoints K-point environment.
391!> \param nspin Number of spin channels to populate.
392! **************************************************************************************************
393 SUBROUTINE qs_kpoint_copy_spin_mos(kpoints, nspin)
394 TYPE(kpoint_type), POINTER :: kpoints
395 INTEGER, INTENT(IN) :: nspin
396
397 INTEGER :: icomponent, ikpoint_local, ispin
398 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues_source, eigenvalues_target
399 TYPE(cp_fm_type), POINTER :: mo_coeff_source, mo_coeff_target
400 TYPE(kpoint_env_type), POINTER :: kp
401
402 NULLIFY (eigenvalues_source, eigenvalues_target, kp, mo_coeff_source, mo_coeff_target)
403 cpassert(ASSOCIATED(kpoints))
404 cpassert(ASSOCIATED(kpoints%kp_env))
405 cpassert(nspin >= 1)
406
407 DO ikpoint_local = 1, SIZE(kpoints%kp_env)
408 kp => kpoints%kp_env(ikpoint_local)%kpoint_env
409 cpassert(ASSOCIATED(kp))
410 cpassert(ASSOCIATED(kp%mos))
411 cpassert(SIZE(kp%mos, 2) >= nspin)
412 DO icomponent = 1, SIZE(kp%mos, 1)
413 CALL get_mo_set(kp%mos(icomponent, 1), mo_coeff=mo_coeff_source, &
414 eigenvalues=eigenvalues_source)
415 cpassert(ASSOCIATED(mo_coeff_source))
416 cpassert(ASSOCIATED(eigenvalues_source))
417 DO ispin = 2, nspin
418 CALL get_mo_set(kp%mos(icomponent, ispin), mo_coeff=mo_coeff_target, &
419 eigenvalues=eigenvalues_target)
420 cpassert(ASSOCIATED(mo_coeff_target))
421 cpassert(ASSOCIATED(eigenvalues_target))
422 CALL cp_fm_to_fm(mo_coeff_source, mo_coeff_target)
423 eigenvalues_target(:) = eigenvalues_source(:)
424 END DO
425 END DO
426 END DO
427
428 END SUBROUTINE qs_kpoint_copy_spin_mos
429
430! **************************************************************************************************
431!> \brief Restores the fixed occupied rank required by k-point OT.
432!> \param kpoints K-point environment.
433! **************************************************************************************************
434 SUBROUTINE qs_kpoint_set_fixed_occupations(kpoints)
435 TYPE(kpoint_type), POINTER :: kpoints
436
437 INTEGER :: icomponent, ikpoint_local, ispin, &
438 nelectron, nmo, nocc
439 REAL(kind=dp) :: maxocc
440 REAL(kind=dp), DIMENSION(:), POINTER :: occupation_numbers
441 TYPE(kpoint_env_type), POINTER :: kp
442
443 NULLIFY (kp, occupation_numbers)
444 cpassert(ASSOCIATED(kpoints))
445 cpassert(ASSOCIATED(kpoints%kp_env))
446
447 DO ikpoint_local = 1, SIZE(kpoints%kp_env)
448 kp => kpoints%kp_env(ikpoint_local)%kpoint_env
449 cpassert(ASSOCIATED(kp))
450 cpassert(ASSOCIATED(kp%mos))
451 DO ispin = 1, SIZE(kp%mos, 2)
452 DO icomponent = 1, SIZE(kp%mos, 1)
453 CALL get_mo_set(kp%mos(icomponent, ispin), homo=nocc, maxocc=maxocc, &
454 nelectron=nelectron, nmo=nmo, occupation_numbers=occupation_numbers)
455 cpassert(ASSOCIATED(occupation_numbers))
456 IF (nocc < 1 .OR. nocc > nmo) THEN
457 cpabort("Fixed-occupation k-point OT requires a nonempty occupied subspace.")
458 END IF
459 IF (abs(maxocc*real(nocc, kind=dp) - real(nelectron, kind=dp)) > &
460 100.0_dp*epsilon(1.0_dp)) THEN
461 cpabort("Fixed-occupation k-point OT requires uniform integer occupations.")
462 END IF
463 occupation_numbers(:) = 0.0_dp
464 occupation_numbers(1:nocc) = maxocc
465 kp%mos(icomponent, ispin)%kTS = 0.0_dp
466 END DO
467 END DO
468 END DO
469
470 END SUBROUTINE qs_kpoint_set_fixed_occupations
471
472END MODULE qs_kpoint_state
cp_cfm_basic_linalg::cp_cfm_scale
Definition cp_cfm_basic_linalg.F:62
cp_cfm_types::cp_cfm_to_cfm
Definition cp_cfm_types.F:56
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
cp_cfm_basic_linalg
Basic linear algebra operations for complex full matrices.
Definition cp_cfm_basic_linalg.F:16
cp_cfm_basic_linalg::cp_cfm_gemm
subroutine, public cp_cfm_gemm(transa, transb, m, n, k, alpha, matrix_a, matrix_b, beta, matrix_c, a_first_col, a_first_row, b_first_col, b_first_row, c_first_col, c_first_row)
Performs one of the matrix-matrix operations: matrix_c = alpha * op1( matrix_a ) * op2( matrix_b ) + ...
Definition cp_cfm_basic_linalg.F:561
cp_cfm_diag
used for collecting diagonalization schemes available for cp_cfm_type
Definition cp_cfm_diag.F:14
cp_cfm_diag::cp_cfm_heevd
subroutine, public cp_cfm_heevd(matrix, eigenvectors, eigenvalues)
Perform a diagonalisation of a complex matrix.
Definition cp_cfm_diag.F:82
cp_cfm_diag::cp_cfm_geeig
subroutine, public cp_cfm_geeig(amatrix, bmatrix, eigenvectors, eigenvalues, work, lowest_subset)
General Eigenvalue Problem AX = BXE Single option version: Cholesky decomposition of B.
Definition cp_cfm_diag.F:329
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:182
cp_cfm_types::cp_fm_to_cfm
subroutine, public cp_fm_to_cfm(msourcer, msourcei, mtarget)
Construct a complex full matrix by taking its real and imaginary parts from two separate real-value f...
Definition cp_cfm_types.F:844
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:125
cp_cfm_types::cp_cfm_to_fm
subroutine, public cp_cfm_to_fm(msource, mtargetr, mtargeti)
Copy real and imaginary parts of a complex full matrix into separate real-value full matrices.
Definition cp_cfm_types.F:792
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
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_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_vectorsnorm
subroutine, public cp_fm_vectorsnorm(matrix, norm_array)
find the inorm of each column norm_{j}= sqrt( \sum_{i} A_{ij}*A_{ij} )
Definition cp_fm_types.F:1213
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
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::kpoint_density_transform
subroutine, public kpoint_density_transform(kpoint, denmat, wtype, tempmat, sab_nl, fmwork, for_aux_fit, pmat_ext, overlap_rs)
generate real space density matrices in DBCSR format
Definition kpoint_methods.F:2484
kpoint_methods::kpoint_set_mo_occupation
subroutine, public kpoint_set_mo_occupation(kpoint, smear, probe, added_mos_auto, added_mos_auto_grow, separate_spin_occupations)
Given the eigenvalues of all kpoints, calculates the occupation numbers.
Definition kpoint_methods.F:1536
kpoint_methods::kpoint_density_matrices
subroutine, public kpoint_density_matrices(kpoint, energy_weighted, for_aux_fit)
Calculate kpoint density matrices (rho(k), owned by kpoint groups).
Definition kpoint_methods.F:1918
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method, gamma_centered, lattice_fft)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:544
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::z_one
complex(kind=dp), parameter, public z_one
Definition mathconstants.F:143
mathconstants::z_zero
complex(kind=dp), parameter, public z_zero
Definition mathconstants.F:143
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
qs_energy_types
Definition qs_energy_types.F:14
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:539
qs_kpoint_state
Methods for preparing and committing k-point orbital states to the QS environment.
Definition qs_kpoint_state.F:11
qs_kpoint_state::qs_kpoint_state_commit
subroutine, public qs_kpoint_state_commit(qs_env, update_occupations, separate_spin_occupations, fixed_occupations)
Rebuilds the physical density from the current k-point orbitals and occupations.
Definition qs_kpoint_state.F:273
qs_kpoint_state::qs_kpoint_state_prepare_fixed_density
subroutine, public qs_kpoint_state_prepare_fixed_density(kpoints)
Reconstructs fixed-rank complex k-point orbitals from a density kernel. The density and overlap must ...
Definition qs_kpoint_state.F:76
qs_kpoint_state::qs_kpoint_mos_initialized
logical function, public qs_kpoint_mos_initialized(kpoints, require_full_space)
Checks whether every local k-point channel contains nonzero occupied orbitals.
Definition qs_kpoint_state.F:336
qs_kpoint_state::qs_kpoint_copy_spin_mos
subroutine, public qs_kpoint_copy_spin_mos(kpoints, nspin)
Copies the first k-point spin channel into the remaining channels.
Definition qs_kpoint_state.F:394
qs_kpoint_state::qs_kpoint_state_canonicalize_fixed
subroutine, public qs_kpoint_state_canonicalize_fixed(kpoints)
Rotates a uniformly occupied k-point subspace into Ritz states of the current Hamiltonian and stores ...
Definition qs_kpoint_state.F:172
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::qs_ks_did_change
subroutine, public qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, potential_changed, full_reset)
tells that some of the things relevant to the ks calculation did change. has to be called when change...
Definition qs_ks_types.F:977
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
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:401
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_update_rho
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
Definition qs_rho_methods.F:381
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
cp_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:69
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
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
kpoint_types::kpoint_env_type
Keeps information about a specific k-point.
Definition kpoint_types.F:90
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:187
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:767
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:222
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:99
scf_control_types::scf_control_type
Definition scf_control_types.F:132