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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_scale,&
13 cp_cfm_vectorsnorm
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_set_all,&
19 cp_cfm_to_cfm,&
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_get_info,&
27 cp_fm_to_fm,&
28 cp_fm_type,&
29 cp_fm_vectorsnorm
30 USE dft_plus_u, ONLY: lowdin_kp_apply
31 USE kinds, ONLY: dp
32 USE kpoint_methods, ONLY: kpoint_density_matrices,&
33 kpoint_density_transform,&
34 kpoint_set_mo_occupation
35 USE kpoint_types, ONLY: get_kpoint_info,&
36 kpoint_env_type,&
37 kpoint_type
38 USE mathconstants, ONLY: z_one,&
39 z_zero
40 USE message_passing, ONLY: mp_para_env_type
41 USE parallel_gemm_api, ONLY: parallel_gemm
42 USE qs_energy_types, ONLY: qs_energy_type
43 USE qs_environment_types, ONLY: get_qs_env,&
44 qs_environment_type
45 USE qs_ks_types, ONLY: qs_ks_did_change
46 USE qs_mo_types, ONLY: get_mo_set,&
47 mo_set_type
48 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
49 USE qs_rho_methods, ONLY: qs_rho_update_rho
50 USE qs_rho_types, ONLY: qs_rho_get,&
51 qs_rho_type
52 USE qs_scf_types, ONLY: qs_scf_env_type
53 USE scf_control_types, ONLY: scf_control_type
54#include "./base/base_uses.f90"
55
56 IMPLICIT NONE
57 PRIVATE
58
59 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_kpoint_state'
60
61 PUBLIC :: qs_kpoint_copy_spin_mos, qs_kpoint_mos_initialized, qs_kpoint_set_fixed_occupations, &
62 qs_kpoint_state_canonicalize_fixed, qs_kpoint_state_commit, &
63 qs_kpoint_state_prepare_fixed_density
64
65CONTAINS
66
67! **************************************************************************************************
68!> \brief Reconstructs fixed-rank complex k-point orbitals from a density kernel.
69!> The density and overlap must first be transferred to kp%ot_hmat and kp%ot_smat. The
70!> largest natural-orbital subspace gives a metric-defined fixed-rank projector without
71!> replacing the guess by the ground-state projector of its initial Hamiltonian.
72!> \param kpoints K-point environment containing the transferred density and overlap matrices.
73! **************************************************************************************************
74 SUBROUTINE qs_kpoint_state_prepare_fixed_density(kpoints)
75 TYPE(kpoint_type), POINTER :: kpoints
76
77 INTEGER :: ikpoint_local, ispin, nao, nmo, nocc
78 LOGICAL :: use_real_wfn
79 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: density_eigenvalues
80 TYPE(cp_cfm_type) :: density_metric, density_work, matrix_p, &
81 matrix_s, matrix_s_work, projected
82 TYPE(cp_cfm_type), POINTER :: cmo_coeff
83 TYPE(cp_fm_struct_type), POINTER :: active_struct, square_struct
84 TYPE(kpoint_env_type), POINTER :: kp
85
86 NULLIFY (active_struct, cmo_coeff, kp, square_struct)
87
88 cpassert(ASSOCIATED(kpoints))
89 cpassert(ASSOCIATED(kpoints%kp_env))
90 CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn)
91 IF (use_real_wfn) THEN
92 cpabort("Fixed-density k-point OT initialization requires complex wavefunctions.")
93 END IF
94
95 DO ikpoint_local = 1, SIZE(kpoints%kp_env)
96 kp => kpoints%kp_env(ikpoint_local)%kpoint_env
97 cpassert(ASSOCIATED(kp))
98 cpassert(ASSOCIATED(kp%mos))
99 cpassert(ASSOCIATED(kp%ot_hmat))
100 cpassert(ASSOCIATED(kp%ot_smat))
101 cpassert(SIZE(kp%ot_hmat, 1) >= 2)
102 cpassert(SIZE(kp%ot_hmat, 2) >= SIZE(kp%mos))
103 cpassert(SIZE(kp%ot_smat) >= 2)
104
105 CALL cp_fm_get_info(kp%ot_hmat(1, 1), matrix_struct=square_struct, nrow_global=nao)
106 CALL cp_cfm_create(matrix_p, square_struct, name="natural-orbital density P(k)")
107 CALL cp_cfm_create(matrix_s, square_struct, name="natural-orbital overlap S(k)")
108 CALL cp_fm_to_cfm(kp%ot_smat(1), kp%ot_smat(2), matrix_s)
109
110 DO ispin = 1, SIZE(kp%mos)
111 CALL get_mo_set(kp%mos(ispin), homo=nocc, cmo_coeff=cmo_coeff, nmo=nmo)
112 cpassert(ASSOCIATED(cmo_coeff))
113 cpassert(nocc >= 1 .AND. nocc <= nmo)
114
115 CALL cp_fm_struct_create(active_struct, template_fmstruct=cmo_coeff%matrix_struct, &
116 ncol_global=nocc)
117 CALL cp_fm_to_cfm(kp%ot_hmat(1, ispin), kp%ot_hmat(2, ispin), matrix_p)
118 CALL cp_cfm_create(projected, active_struct, name="fixed-density natural orbitals")
119 CALL cp_cfm_create(density_metric, square_struct, name="natural-orbital metric")
120 CALL cp_cfm_create(density_work, square_struct, name="natural-orbital work")
121 CALL cp_cfm_create(matrix_s_work, square_struct, name="natural-orbital overlap work")
122
123 ! The largest eigenvectors of S*P*S*C = S*C*n are the natural orbitals of
124 ! S**(1/2)*P*S**(1/2). Negating the left-hand side lets the generalized
125 ! eigensolver request only its lowest nocc eigenpairs when supported.
126 CALL parallel_gemm('N', 'N', nao, nao, nao, z_one, matrix_p, matrix_s, &
127 z_zero, density_work)
128 CALL parallel_gemm('N', 'N', nao, nao, nao, z_one, matrix_s, density_work, &
129 z_zero, density_metric)
130 CALL cp_cfm_scale(-z_one, density_metric)
131 CALL cp_cfm_to_cfm(matrix_s, matrix_s_work)
132 ALLOCATE (density_eigenvalues(nocc))
133 CALL cp_cfm_geeig(density_metric, matrix_s_work, projected, &
134 density_eigenvalues, density_work, lowest_subset=.true.)
135 DEALLOCATE (density_eigenvalues)
136
137 CALL cp_cfm_set_all(cmo_coeff, cmplx(0.0_dp, 0.0_dp, kind=dp))
138 CALL cp_cfm_to_cfm(projected, cmo_coeff, nocc)
139 CALL cp_cfm_release(matrix_s_work)
140 CALL cp_cfm_release(density_work)
141 CALL cp_cfm_release(density_metric)
142 CALL cp_cfm_release(projected)
143 CALL cp_fm_struct_release(active_struct)
144 END DO
145
146 CALL cp_cfm_release(matrix_s)
147 CALL cp_cfm_release(matrix_p)
148 END DO
149
150 END SUBROUTINE qs_kpoint_state_prepare_fixed_density
151
152! **************************************************************************************************
153!> \brief Rotates a uniformly occupied k-point subspace into Ritz states of the current
154!> Hamiltonian and stores their energy labels. The Hamiltonian must first be transferred
155!> to kp%ot_hmat. Since the rotation is internal to a uniformly occupied subspace, it does
156!> not change the density represented by the orbitals.
157!> \param kpoints K-point environment containing the orbitals and transferred Hamiltonians.
158! **************************************************************************************************
159 SUBROUTINE qs_kpoint_state_canonicalize_fixed(kpoints)
160 TYPE(kpoint_type), POINTER :: kpoints
161
162 INTEGER :: ikpoint_local, ispin, nao, nmo, nocc
163 LOGICAL :: use_real_wfn
164 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ritz_values
165 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues_re
166 TYPE(cp_cfm_type) :: coeff, eigenvectors, hblock, hc, &
167 matrix_h, rotated
168 TYPE(cp_cfm_type), POINTER :: cmo_coeff
169 TYPE(cp_fm_struct_type), POINTER :: active_struct, square_struct
170 TYPE(kpoint_env_type), POINTER :: kp
171
172 NULLIFY (active_struct, cmo_coeff, eigenvalues_re, kp, &
173 square_struct)
174
175 cpassert(ASSOCIATED(kpoints))
176 cpassert(ASSOCIATED(kpoints%kp_env))
177 CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn)
178 IF (use_real_wfn) THEN
179 cpabort("Fixed-density k-point OT canonicalization requires complex wavefunctions.")
180 END IF
181
182 DO ikpoint_local = 1, SIZE(kpoints%kp_env)
183 kp => kpoints%kp_env(ikpoint_local)%kpoint_env
184 cpassert(ASSOCIATED(kp))
185 cpassert(ASSOCIATED(kp%mos))
186 cpassert(ASSOCIATED(kp%ot_hmat))
187 cpassert(SIZE(kp%ot_hmat, 1) >= 2)
188 cpassert(SIZE(kp%ot_hmat, 2) >= SIZE(kp%mos))
189
190 CALL cp_fm_get_info(kp%ot_hmat(1, 1), matrix_struct=square_struct, nrow_global=nao)
191 CALL cp_cfm_create(matrix_h, square_struct, name="fixed-density Ritz Hamiltonian")
192
193 DO ispin = 1, SIZE(kp%mos)
194 CALL get_mo_set(kp%mos(ispin), homo=nocc, cmo_coeff=cmo_coeff, nmo=nmo, &
195 eigenvalues=eigenvalues_re)
196 cpassert(ASSOCIATED(cmo_coeff))
197 cpassert(ASSOCIATED(eigenvalues_re))
198 cpassert(nocc >= 1 .AND. nocc <= nmo)
199 cpassert(SIZE(eigenvalues_re) >= nocc)
200
201 CALL cp_fm_struct_create(active_struct, template_fmstruct=cmo_coeff%matrix_struct, &
202 ncol_global=nocc)
203 CALL cp_cfm_create(coeff, active_struct, name="fixed-density Ritz orbitals")
204 CALL cp_cfm_create(hc, active_struct, name="fixed-density Ritz HC")
205 CALL cp_cfm_create(rotated, active_struct, name="fixed-density Ritz rotated orbitals")
206 CALL cp_cfm_create(hblock, active_struct, nrow=nocc, ncol=nocc, &
207 name="fixed-density projected Hamiltonian")
208 CALL cp_cfm_create(eigenvectors, active_struct, nrow=nocc, ncol=nocc, &
209 name="fixed-density Ritz eigenvectors")
210 CALL cp_fm_to_cfm(kp%ot_hmat(1, ispin), kp%ot_hmat(2, ispin), matrix_h)
211 IF (ALLOCATED(kpoints%lowdin_v)) CALL lowdin_kp_apply(kp, kpoints%lowdin_v(:, ispin), cmat=matrix_h)
212 CALL cp_cfm_to_cfm(cmo_coeff, coeff, nocc)
213
214 CALL parallel_gemm('N', 'N', nao, nocc, nao, z_one, matrix_h, coeff, z_zero, hc)
215 CALL parallel_gemm('C', 'N', nocc, nocc, nao, z_one, coeff, hc, z_zero, hblock)
216 ALLOCATE (ritz_values(nocc))
217 CALL cp_cfm_heevd(hblock, eigenvectors, ritz_values)
218 CALL parallel_gemm('N', 'N', nao, nocc, nocc, z_one, coeff, eigenvectors, &
219 z_zero, rotated)
220 CALL cp_cfm_to_cfm(rotated, cmo_coeff, nocc)
221 eigenvalues_re(1:nocc) = ritz_values
222 DEALLOCATE (ritz_values)
223
224 CALL cp_cfm_release(eigenvectors)
225 CALL cp_cfm_release(hblock)
226 CALL cp_cfm_release(rotated)
227 CALL cp_cfm_release(hc)
228 CALL cp_cfm_release(coeff)
229 CALL cp_fm_struct_release(active_struct)
230 END DO
231
232 CALL cp_cfm_release(matrix_h)
233 END DO
234
235 END SUBROUTINE qs_kpoint_state_canonicalize_fixed
236
237! **************************************************************************************************
238!> \brief Rebuilds the physical density from the current k-point orbitals and occupations.
239!> \param qs_env QS environment containing the orbital state to commit.
240!> \param update_occupations Recompute occupations from the current MO energies and SCF settings.
241!> \param separate_spin_occupations Fill restricted energy channels independently.
242!> \param fixed_occupations Restore the fixed occupied rank required by OT.
243! **************************************************************************************************
244 SUBROUTINE qs_kpoint_state_commit(qs_env, update_occupations, &
245 separate_spin_occupations, fixed_occupations)
246 TYPE(qs_environment_type), POINTER :: qs_env
247 LOGICAL, INTENT(IN) :: update_occupations
248 LOGICAL, INTENT(IN), OPTIONAL :: separate_spin_occupations, &
249 fixed_occupations
250
251 INTEGER :: ispin
252 LOGICAL :: fixed, separate_spins
253 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, rho_ao_kp
254 TYPE(kpoint_type), POINTER :: kpoints
255 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
256 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
257 POINTER :: sab_nl
258 TYPE(qs_energy_type), POINTER :: energy
259 TYPE(qs_rho_type), POINTER :: rho
260 TYPE(qs_scf_env_type), POINTER :: scf_env
261 TYPE(scf_control_type), POINTER :: scf_control
262
263 NULLIFY (energy, kpoints, matrix_s_kp, mos, rho_ao_kp, sab_nl, rho, scf_env, scf_control)
264
265 fixed = .false.
266 separate_spins = .false.
267 IF (PRESENT(fixed_occupations)) fixed = fixed_occupations
268 IF (PRESENT(separate_spin_occupations)) separate_spins = separate_spin_occupations
269 IF (fixed .AND. .NOT. update_occupations) THEN
270 cpabort("Fixed occupations can only be requested while updating occupations.")
271 END IF
272
273 CALL get_qs_env(qs_env, kpoints=kpoints, matrix_s_kp=matrix_s_kp, &
274 energy=energy, rho=rho, scf_env=scf_env, scf_control=scf_control)
275 CALL get_kpoint_info(kpoints, sab_nl=sab_nl)
276
277 IF (update_occupations) THEN
278 CALL kpoint_set_mo_occupation( &
279 kpoints, scf_control%smear, separate_spin_occupations=separate_spins)
280 IF (fixed) CALL qs_kpoint_set_fixed_occupations(kpoints)
281 END IF
282 CALL kpoint_density_matrices(kpoints)
283 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
284 CALL kpoint_density_transform(kpoints, rho_ao_kp, .false., &
285 matrix_s_kp(1, 1)%matrix, sab_nl, scf_env%scf_work1, &
286 overlap_rs=matrix_s_kp)
287 CALL qs_rho_update_rho(rho, qs_env=qs_env)
288 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
289
290 energy%kTS = 0.0_dp
291 energy%efermi = 0.0_dp
292 mos => kpoints%kp_env(1)%kpoint_env%mos
293 cpassert(ASSOCIATED(mos))
294 DO ispin = 1, SIZE(mos)
295 energy%kTS = energy%kTS + mos(ispin)%kTS
296 energy%efermi = energy%efermi + mos(ispin)%mu
297 END DO
298 energy%efermi = energy%efermi/real(SIZE(mos), kind=dp)
299
300 END SUBROUTINE qs_kpoint_state_commit
301
302! **************************************************************************************************
303!> \brief Checks whether every local k-point channel contains nonzero occupied orbitals.
304!> \param kpoints K-point environment.
305!> \param require_full_space Require every available orbital instead of the occupied block.
306!> \return True if every channel contains a nonzero real or imaginary coefficient.
307! **************************************************************************************************
308 FUNCTION qs_kpoint_mos_initialized(kpoints, require_full_space) RESULT(initialized)
309 TYPE(kpoint_type), POINTER :: kpoints
310 LOGICAL, INTENT(IN), OPTIONAL :: require_full_space
311 LOGICAL :: initialized
312
313 INTEGER :: ikpoint_local, ispin, nactive, nmo, nocc
314 LOGICAL :: full_space
315 REAL(kind=dp) :: coefficient_norm
316 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: column_norm
317 TYPE(cp_cfm_type), POINTER :: cmo_coeff
318 TYPE(cp_fm_type), POINTER :: mo_coeff
319 TYPE(kpoint_env_type), POINTER :: kp
320 TYPE(mp_para_env_type), POINTER :: para_env
321
322 NULLIFY (cmo_coeff, kp, mo_coeff, para_env)
323 cpassert(ASSOCIATED(kpoints))
324 cpassert(ASSOCIATED(kpoints%kp_env))
325
326 full_space = .false.
327 IF (PRESENT(require_full_space)) full_space = require_full_space
328 coefficient_norm = huge(1.0_dp)
329 DO ikpoint_local = 1, SIZE(kpoints%kp_env)
330 kp => kpoints%kp_env(ikpoint_local)%kpoint_env
331 cpassert(ASSOCIATED(kp))
332 cpassert(ASSOCIATED(kp%mos))
333 DO ispin = 1, SIZE(kp%mos)
334 CALL get_mo_set(kp%mos(ispin), homo=nocc, cmo_coeff=cmo_coeff, &
335 mo_coeff=mo_coeff, nmo=nmo)
336 nactive = merge(nmo, nocc, full_space)
337 IF (nactive < 1 .OR. nactive > nmo) THEN
338 coefficient_norm = 0.0_dp
339 cycle
340 END IF
341 ALLOCATE (column_norm(nmo))
342 IF (ASSOCIATED(cmo_coeff)) THEN
343 CALL cp_cfm_vectorsnorm(cmo_coeff, column_norm)
344 ELSE
345 cpassert(ASSOCIATED(mo_coeff))
346 CALL cp_fm_vectorsnorm(mo_coeff, column_norm)
347 END IF
348 coefficient_norm = min(coefficient_norm, minval(column_norm(1:nactive)))
349 DEALLOCATE (column_norm)
350 END DO
351 END DO
352
353 CALL get_kpoint_info(kpoints, para_env=para_env)
354 cpassert(ASSOCIATED(para_env))
355 CALL para_env%min(coefficient_norm)
356 initialized = coefficient_norm > 100.0_dp*epsilon(1.0_dp)
357
358 END FUNCTION qs_kpoint_mos_initialized
359
360! **************************************************************************************************
361!> \brief Copies the first k-point spin channel into the remaining channels.
362!> \param kpoints K-point environment.
363!> \param nspin Number of spin channels to populate.
364! **************************************************************************************************
365 SUBROUTINE qs_kpoint_copy_spin_mos(kpoints, nspin)
366 TYPE(kpoint_type), POINTER :: kpoints
367 INTEGER, INTENT(IN) :: nspin
368
369 INTEGER :: ikpoint_local, ispin
370 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues_source, eigenvalues_target
371 TYPE(cp_cfm_type), POINTER :: cmo_coeff_source, cmo_coeff_target
372 TYPE(cp_fm_type), POINTER :: mo_coeff_source, mo_coeff_target
373 TYPE(kpoint_env_type), POINTER :: kp
374
375 NULLIFY (cmo_coeff_source, cmo_coeff_target, eigenvalues_source, eigenvalues_target, kp, &
376 mo_coeff_source, mo_coeff_target)
377 cpassert(ASSOCIATED(kpoints))
378 cpassert(ASSOCIATED(kpoints%kp_env))
379 cpassert(nspin >= 1)
380
381 DO ikpoint_local = 1, SIZE(kpoints%kp_env)
382 kp => kpoints%kp_env(ikpoint_local)%kpoint_env
383 cpassert(ASSOCIATED(kp))
384 cpassert(ASSOCIATED(kp%mos))
385 cpassert(SIZE(kp%mos) >= nspin)
386 IF (ASSOCIATED(kp%mos(1)%cmo_coeff)) THEN
387 cmo_coeff_source => kp%mos(1)%cmo_coeff
388 CALL get_mo_set(kp%mos(1), eigenvalues=eigenvalues_source)
389 cpassert(ASSOCIATED(eigenvalues_source))
390 DO ispin = 2, nspin
391 cmo_coeff_target => kp%mos(ispin)%cmo_coeff
392 CALL get_mo_set(kp%mos(ispin), eigenvalues=eigenvalues_target)
393 cpassert(ASSOCIATED(cmo_coeff_target))
394 cpassert(ASSOCIATED(eigenvalues_target))
395 CALL cp_cfm_to_cfm(cmo_coeff_source, cmo_coeff_target)
396 eigenvalues_target(:) = eigenvalues_source(:)
397 END DO
398 ELSE
399 CALL get_mo_set(kp%mos(1), mo_coeff=mo_coeff_source, eigenvalues=eigenvalues_source)
400 cpassert(ASSOCIATED(mo_coeff_source))
401 cpassert(ASSOCIATED(eigenvalues_source))
402 DO ispin = 2, nspin
403 CALL get_mo_set(kp%mos(ispin), mo_coeff=mo_coeff_target, &
404 eigenvalues=eigenvalues_target)
405 cpassert(ASSOCIATED(mo_coeff_target))
406 cpassert(ASSOCIATED(eigenvalues_target))
407 CALL cp_fm_to_fm(mo_coeff_source, mo_coeff_target)
408 eigenvalues_target(:) = eigenvalues_source(:)
409 END DO
410 END IF
411 END DO
412
413 END SUBROUTINE qs_kpoint_copy_spin_mos
414
415! **************************************************************************************************
416!> \brief Restores the fixed occupied rank required by k-point OT.
417!> \param kpoints K-point environment.
418! **************************************************************************************************
419 SUBROUTINE qs_kpoint_set_fixed_occupations(kpoints)
420 TYPE(kpoint_type), POINTER :: kpoints
421
422 INTEGER :: ikpoint_local, ispin, nelectron, nmo, &
423 nocc
424 REAL(kind=dp) :: maxocc
425 REAL(kind=dp), DIMENSION(:), POINTER :: occupation_numbers
426 TYPE(kpoint_env_type), POINTER :: kp
427
428 NULLIFY (kp, occupation_numbers)
429 cpassert(ASSOCIATED(kpoints))
430 cpassert(ASSOCIATED(kpoints%kp_env))
431
432 DO ikpoint_local = 1, SIZE(kpoints%kp_env)
433 kp => kpoints%kp_env(ikpoint_local)%kpoint_env
434 cpassert(ASSOCIATED(kp))
435 cpassert(ASSOCIATED(kp%mos))
436 DO ispin = 1, SIZE(kp%mos)
437 CALL get_mo_set(kp%mos(ispin), maxocc=maxocc, nelectron=nelectron, &
438 nmo=nmo, occupation_numbers=occupation_numbers)
439 cpassert(ASSOCIATED(occupation_numbers))
440 ! The fixed rank comes from the spin electron count, not a previous k-point filling.
441 nocc = nint(real(nelectron, kind=dp)/maxocc)
442 IF (nocc < 1 .OR. nocc > nmo) THEN
443 cpabort("Fixed-occupation k-point OT requires a nonempty occupied subspace.")
444 END IF
445 IF (abs(maxocc*real(nocc, kind=dp) - real(nelectron, kind=dp)) > &
446 100.0_dp*epsilon(1.0_dp)) THEN
447 cpabort("Fixed-occupation k-point OT requires uniform integer occupations.")
448 END IF
449 occupation_numbers(:) = 0.0_dp
450 occupation_numbers(1:nocc) = maxocc
451 kp%mos(ispin)%homo = nocc
452 kp%mos(ispin)%kTS = 0.0_dp
453 END DO
454 END DO
455
456 END SUBROUTINE qs_kpoint_set_fixed_occupations
457
458END MODULE qs_kpoint_state
cp_cfm_basic_linalg::cp_cfm_scale
Definition cp_cfm_basic_linalg.F:64
cp_cfm_types::cp_cfm_to_cfm
Definition cp_cfm_types.F:57
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:84
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
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_vectorsnorm
subroutine, public cp_cfm_vectorsnorm(matrix, norm_array)
find the norm of each column norm_{j}= sqrt( \sum_{i} A_{ij}*conjg(A_{ij}) ) Complex-valued mirror of...
Definition cp_cfm_basic_linalg.F:1413
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:94
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:439
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:183
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:845
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:126
cp_cfm_types::cp_cfm_set_all
subroutine, public cp_cfm_set_all(matrix, alpha, beta)
Set all elements of the full matrix to alpha. Besides, set all diagonal matrix elements to beta (if g...
Definition cp_cfm_types.F:203
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:1045
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:1220
dft_plus_u
Add the DFT+U contribution to the Hamiltonian matrix.
Definition dft_plus_u.F:18
dft_plus_u::lowdin_kp_apply
subroutine, public lowdin_kp_apply(kp, v, rmat, cmat)
Add B diag(v) B**H before any solver, DIIS residual, or history storage uses H(k).
Definition dft_plus_u.F:1267
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:2216
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:1499
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:1855
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:585
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::z_one
complex(kind=dp), parameter, public z_one
Definition mathconstants.F:144
mathconstants::z_zero
complex(kind=dp), parameter, public z_zero
Definition mathconstants.F:144
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
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:544
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:246
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:75
qs_kpoint_state::qs_kpoint_set_fixed_occupations
subroutine, public qs_kpoint_set_fixed_occupations(kpoints)
Restores the fixed occupied rank required by k-point OT.
Definition qs_kpoint_state.F:420
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:309
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:366
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:160
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, cmo_coeff)
Get the components of a MO set data structure.
Definition qs_mo_types.F:445
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:70
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:115
kpoint_types::kpoint_env_type
Keeps information about a specific k-point.
Definition kpoint_types.F:94
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:196
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:768
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:223
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_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:100
scf_control_types::scf_control_type
Definition scf_control_types.F:135