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ec_diag_solver.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 Routines for an energy correction on top of a Kohn-Sham calculation
10!> \par History
11!> 03.2026 created from energy_correction
12!> \author JGH
13! **************************************************************************************************
14MODULE ec_diag_solver
15 USE atomic_kind_types, ONLY: atomic_kind_type
16 USE basis_set_types, ONLY: gto_basis_set_type
17 USE cp_blacs_env, ONLY: cp_blacs_env_type
18 USE cp_control_types, ONLY: dft_control_type
19 USE cp_dbcsr_api, ONLY: &
20 dbcsr_create, dbcsr_filter, dbcsr_get_info, dbcsr_p_type, dbcsr_release, dbcsr_scale, &
21 dbcsr_set, dbcsr_type, dbcsr_type_no_symmetry
22 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
23 copy_fm_to_dbcsr,&
24 cp_dbcsr_sm_fm_multiply
25 USE cp_fm_diag, ONLY: cp_fm_geeig
26 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
27 cp_fm_struct_release,&
28 cp_fm_struct_type
29 USE cp_fm_types, ONLY: cp_fm_create,&
30 cp_fm_init_random,&
31 cp_fm_release,&
32 cp_fm_set_all,&
33 cp_fm_type
34 USE cp_log_handling, ONLY: cp_logger_get_default_unit_nr
35 USE dm_ls_scf, ONLY: calculate_w_matrix_ls,&
36 post_scf_sparsities
37 USE dm_ls_scf_methods, ONLY: apply_matrix_preconditioner,&
38 density_matrix_sign,&
39 density_matrix_tc2,&
40 density_matrix_trs4,&
41 ls_scf_init_matrix_s
42 USE dm_ls_scf_qs, ONLY: matrix_ls_create,&
43 matrix_ls_to_qs,&
44 matrix_qs_to_ls
45 USE dm_ls_scf_types, ONLY: ls_scf_env_type
46 USE ec_env_types, ONLY: energy_correction_type
47 USE ec_methods, ONLY: ec_mos_init
48 USE input_constants, ONLY: ec_matrix_sign,&
49 ec_matrix_tc2,&
50 ec_matrix_trs4,&
51 ec_ot_atomic,&
52 ec_ot_gs,&
53 ot_precond_full_single_inverse,&
54 ot_precond_solver_default
55 USE kinds, ONLY: dp
56 USE kpoint_methods, ONLY: kpoint_density_matrices,&
57 kpoint_density_transform,&
58 kpoint_set_mo_occupation
59 USE message_passing, ONLY: mp_para_env_type
60 USE particle_types, ONLY: particle_type
61 USE preconditioner, ONLY: make_preconditioner
62 USE preconditioner_types, ONLY: destroy_preconditioner,&
63 init_preconditioner,&
64 preconditioner_type
65 USE qs_atomic_block, ONLY: calculate_atomic_block_dm
66 USE qs_density_matrices, ONLY: calculate_density_matrix,&
67 calculate_w_matrix
68 USE qs_environment_types, ONLY: get_qs_env,&
69 qs_environment_type
70 USE qs_kind_types, ONLY: get_qs_kind,&
71 qs_kind_type
72 USE qs_mo_methods, ONLY: calculate_subspace_eigenvalues,&
73 make_basis_sm
74 USE qs_mo_occupation, ONLY: set_mo_occupation
75 USE qs_mo_types, ONLY: allocate_mo_set,&
76 deallocate_mo_set,&
77 get_mo_set,&
78 init_mo_set,&
79 mo_set_type
80 USE qs_ot_eigensolver, ONLY: ot_eigensolver
81 USE qs_rho_types, ONLY: qs_rho_get,&
82 qs_rho_type
83 USE qs_scf_diagonalization, ONLY: diag_kp_basic
84 USE string_utilities, ONLY: uppercase
85#include "./base/base_uses.f90"
86
87 IMPLICIT NONE
88
89 PRIVATE
90
91 ! Global parameters
92
93 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ec_diag_solver'
94
95 PUBLIC :: ec_diag_solver_gamma, ec_diag_solver_kp, ec_ot_diag_solver, ec_ls_init, ec_ls_solver
96
97! **************************************************************************************************
98
99CONTAINS
100
101! **************************************************************************************************
102!> \brief Solve KS equation using diagonalization
103!> \param qs_env ...
104!> \param ec_env ...
105!> \param matrix_ks ...
106!> \param matrix_s ...
107!> \param matrix_p ...
108!> \param matrix_w ...
109!> \par History
110!> 03.2014 created [JGH]
111!> \author JGH
112! **************************************************************************************************
113 SUBROUTINE ec_diag_solver_gamma(qs_env, ec_env, matrix_ks, matrix_s, matrix_p, matrix_w)
114
115 TYPE(qs_environment_type), POINTER :: qs_env
116 TYPE(energy_correction_type) :: ec_env
117 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s, matrix_p, matrix_w
118
119 CHARACTER(LEN=*), PARAMETER :: routinen = 'ec_diag_solver_gamma'
120
121 INTEGER :: handle, ispin, nmo(2), nsize, nspins
122 REAL(kind=dp) :: eps_filter, flexible_electron_count, &
123 focc(2), n_el_f
124 REAL(kind=dp), DIMENSION(:), POINTER :: eigvals
125 TYPE(cp_blacs_env_type), POINTER :: blacs_env
126 TYPE(cp_fm_struct_type), POINTER :: fm_struct
127 TYPE(cp_fm_type) :: fm_k, fm_s, fm_w
128 TYPE(cp_fm_type), POINTER :: fm_mos
129 TYPE(dbcsr_type), POINTER :: ref_matrix
130 TYPE(dft_control_type), POINTER :: dft_control
131 TYPE(mo_set_type), ALLOCATABLE, DIMENSION(:) :: moset
132 TYPE(mp_para_env_type), POINTER :: para_env
133
134 CALL timeset(routinen, handle)
135
136 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
137 eps_filter = dft_control%qs_control%eps_filter_matrix
138 nspins = dft_control%nspins
139
140 nmo = 0
141 CALL get_qs_env(qs_env=qs_env, nelectron_spin=nmo)
142 focc = 1._dp
143 IF (nspins == 1) focc = 2._dp
144
145 CALL dbcsr_get_info(matrix_ks(1, 1)%matrix, nfullrows_total=nsize)
146
147 NULLIFY (blacs_env, para_env)
148 CALL get_qs_env(qs_env=qs_env, blacs_env=blacs_env, para_env=para_env)
149 NULLIFY (fm_struct)
150 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=nsize, &
151 ncol_global=nsize, para_env=para_env)
152 CALL cp_fm_create(fm_k, fm_struct)
153 CALL cp_fm_create(fm_s, fm_struct)
154 CALL cp_fm_create(fm_w, fm_struct)
155 CALL cp_fm_struct_release(fm_struct)
156
157 ! MO sets
158 flexible_electron_count = 0.0_dp
159 IF (ec_env%smear%do_smear) flexible_electron_count = 0.0001_dp
160
161 ALLOCATE (moset(nspins))
162 DO ispin = 1, nspins
163 n_el_f = nmo(ispin)
164 CALL allocate_mo_set(moset(ispin), nsize, nsize, nmo(ispin), n_el_f, &
165 focc(ispin), flexible_electron_count)
166 CALL init_mo_set(moset(ispin), fm_ref=fm_w, name="MO")
167 END DO
168
169 DO ispin = 1, nspins
170 ref_matrix => matrix_s(1, 1)%matrix
171 CALL copy_dbcsr_to_fm(ref_matrix, fm_s)
172 ref_matrix => matrix_ks(ispin, 1)%matrix
173 CALL copy_dbcsr_to_fm(ref_matrix, fm_k)
174 CALL get_mo_set(moset(ispin), eigenvalues=eigvals, mo_coeff=fm_mos)
175 CALL cp_fm_geeig(fm_k, fm_s, fm_mos, eigvals, fm_w)
176 END DO
177 !
178 CALL set_mo_occupation(moset, ec_env%smear)
179 !
180 DO ispin = 1, nspins
181 ec_env%ekTS = ec_env%ekTS + moset(ispin)%kTS
182 CALL calculate_density_matrix(moset(ispin), matrix_p(ispin, 1)%matrix)
183 CALL calculate_w_matrix(moset(ispin), matrix_w(ispin, 1)%matrix)
184 END DO
185 !
186 CALL cp_fm_release(fm_k)
187 CALL cp_fm_release(fm_s)
188 CALL cp_fm_release(fm_w)
189 DO ispin = 1, nspins
190 CALL deallocate_mo_set(moset(ispin))
191 END DO
192 DEALLOCATE (moset)
193
194 CALL timestop(handle)
195
196 END SUBROUTINE ec_diag_solver_gamma
197
198! **************************************************************************************************
199!> \brief Solve Kpoint-KS equation using diagonalization
200!> \param qs_env ...
201!> \param ec_env ...
202!> \param matrix_ks ...
203!> \param matrix_s ...
204!> \param matrix_p ...
205!> \param matrix_w ...
206!> \par History
207!> 03.2026 created [JGH]
208!> \author JGH
209! **************************************************************************************************
210 SUBROUTINE ec_diag_solver_kp(qs_env, ec_env, matrix_ks, matrix_s, matrix_p, matrix_w)
211
212 TYPE(qs_environment_type), POINTER :: qs_env
213 TYPE(energy_correction_type) :: ec_env
214 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s, matrix_p, matrix_w
215
216 CHARACTER(LEN=*), PARAMETER :: routinen = 'ec_diag_solver_kp'
217
218 INTEGER :: handle, i, ispin, nsize
219 TYPE(cp_blacs_env_type), POINTER :: blacs_env
220 TYPE(cp_fm_struct_type), POINTER :: fm_struct
221 TYPE(cp_fm_type), DIMENSION(:), POINTER :: fmwork
222 TYPE(dbcsr_type), POINTER :: tempmat
223 TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos
224 TYPE(mp_para_env_type), POINTER :: para_env
225
226 CALL timeset(routinen, handle)
227
228 CALL dbcsr_get_info(matrix_ks(1, 1)%matrix, nfullrows_total=nsize)
229
230 NULLIFY (blacs_env, para_env)
231 CALL get_qs_env(qs_env=qs_env, blacs_env=blacs_env, para_env=para_env)
232 NULLIFY (fm_struct)
233 CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=nsize, &
234 ncol_global=nsize, para_env=para_env)
235 ALLOCATE (fmwork(4))
236 DO i = 1, 4
237 CALL cp_fm_create(fmwork(i), fm_struct)
238 END DO
239 CALL cp_fm_struct_release(fm_struct)
240
241 ! Diagonalization
242 CALL diag_kp_basic(matrix_ks, matrix_s, ec_env%kpoints, fmwork)
243 ! MO occupations
244 CALL kpoint_set_mo_occupation(ec_env%kpoints, ec_env%smear)
245 ! density matrices
246 CALL kpoint_density_matrices(ec_env%kpoints)
247 CALL kpoint_density_matrices(ec_env%kpoints, .true.)
248 ! density matrices in real space
249 tempmat => matrix_s(1, 1)%matrix
250 CALL kpoint_density_transform(ec_env%kpoints, matrix_p, .false., tempmat, &
251 ec_env%sab_orb, fmwork)
252 CALL kpoint_density_transform(ec_env%kpoints, matrix_w, .true., tempmat, &
253 ec_env%sab_orb, fmwork)
254
255 ec_env%ekTS = 0.0_dp
256 mos => ec_env%kpoints%kp_env(1)%kpoint_env%mos
257 DO ispin = 1, SIZE(mos, 2)
258 ec_env%ekTS = ec_env%ekTS + mos(1, ispin)%kTS
259 END DO
260
261 CALL cp_fm_release(fmwork)
262
263 CALL timestop(handle)
264
265 END SUBROUTINE ec_diag_solver_kp
266
267! **************************************************************************************************
268!> \brief Use OT-diagonalziation to obtain density matrix from Harris Kohn-Sham matrix
269!> Initial guess of density matrix is either the atomic block initial guess from SCF
270!> or the ground-state density matrix. The latter only works if the same basis is used
271!>
272!> \param qs_env ...
273!> \param ec_env ...
274!> \param matrix_ks Harris Kohn-Sham matrix
275!> \param matrix_s Overlap matrix in Harris functional basis
276!> \param matrix_p Harris dentiy matrix, calculated here
277!> \param matrix_w Harris energy weighted density matrix, calculated here
278!>
279!> \par History
280!> 09.2020 created
281!> \author F.Belleflamme
282! **************************************************************************************************
283 SUBROUTINE ec_ot_diag_solver(qs_env, ec_env, matrix_ks, matrix_s, matrix_p, matrix_w)
284 TYPE(qs_environment_type), POINTER :: qs_env
285 TYPE(energy_correction_type), POINTER :: ec_env
286 TYPE(dbcsr_p_type), DIMENSION(:, :), INTENT(IN), &
287 POINTER :: matrix_ks, matrix_s
288 TYPE(dbcsr_p_type), DIMENSION(:, :), &
289 INTENT(INOUT), POINTER :: matrix_p, matrix_w
290
291 CHARACTER(len=*), PARAMETER :: routinen = 'ec_ot_diag_solver'
292
293 INTEGER :: handle, homo, ikind, iounit, ispin, &
294 max_iter, nao, nkind, nmo, nspins
295 INTEGER, DIMENSION(2) :: nelectron_spin
296 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues
297 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
298 TYPE(cp_blacs_env_type), POINTER :: blacs_env
299 TYPE(cp_fm_type) :: sv
300 TYPE(cp_fm_type), POINTER :: mo_coeff
301 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_rmpv
302 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao
303 TYPE(dft_control_type), POINTER :: dft_control
304 TYPE(gto_basis_set_type), POINTER :: basis_set, harris_basis
305 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
306 TYPE(mp_para_env_type), POINTER :: para_env
307 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
308 TYPE(preconditioner_type), POINTER :: local_preconditioner
309 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
310 TYPE(qs_kind_type), POINTER :: qs_kind
311 TYPE(qs_rho_type), POINTER :: rho
312
313 CALL timeset(routinen, handle)
314
315 iounit = cp_logger_get_default_unit_nr(local=.false.)
316
317 cpassert(ASSOCIATED(qs_env))
318 cpassert(ASSOCIATED(ec_env))
319 cpassert(ASSOCIATED(matrix_ks))
320 cpassert(ASSOCIATED(matrix_s))
321 cpassert(ASSOCIATED(matrix_p))
322 cpassert(ASSOCIATED(matrix_w))
323
324 CALL get_qs_env(qs_env=qs_env, &
325 atomic_kind_set=atomic_kind_set, &
326 blacs_env=blacs_env, &
327 dft_control=dft_control, &
328 nelectron_spin=nelectron_spin, &
329 para_env=para_env, &
330 particle_set=particle_set, &
331 qs_kind_set=qs_kind_set)
332 nspins = dft_control%nspins
333
334 ! Maximum number of OT iterations for diagonalization
335 max_iter = 200
336
337 ! If linear scaling, need to allocate and init MO set
338 ! set it to qs_env%mos
339 IF (dft_control%qs_control%do_ls_scf) THEN
340 CALL ec_mos_init(qs_env, matrix_s(1, 1)%matrix)
341 END IF
342
343 CALL get_qs_env(qs_env, mos=mos)
344
345 ! Inital guess to use
346 NULLIFY (p_rmpv)
347
348 ! Using ether ground-state DM or ATOMIC GUESS requires
349 ! Harris functional to use the same basis set
350 CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, nkind=nkind)
351 CALL uppercase(ec_env%basis)
352 ! Harris basis only differs from ground-state basis if explicitly added
353 ! thus only two cases that need to be tested
354 ! 1) explicit Harris basis present?
355 IF (ec_env%basis == "HARRIS") THEN
356 DO ikind = 1, nkind
357 qs_kind => qs_kind_set(ikind)
358 ! Basis sets of ground-state
359 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type="ORB")
360 ! Basis sets of energy correction
361 CALL get_qs_kind(qs_kind=qs_kind, basis_set=harris_basis, basis_type="HARRIS")
362
363 IF (basis_set%name /= harris_basis%name) THEN
364 cpabort("OT-Diag initial guess: Harris and ground state need to use the same basis")
365 END IF
366 END DO
367 END IF
368 ! 2) Harris uses MAOs
369 IF (ec_env%mao) THEN
370 cpabort("OT-Diag initial guess: not implemented for MAOs")
371 END IF
372
373 ! Initital guess obtained for OT Diagonalization
374 SELECT CASE (ec_env%ec_initial_guess)
375 CASE (ec_ot_atomic)
376
377 p_rmpv => matrix_p(:, 1)
378
379 CALL calculate_atomic_block_dm(p_rmpv, matrix_s(1, 1)%matrix, atomic_kind_set, qs_kind_set, &
380 nspins, nelectron_spin, iounit, para_env)
381
382 CASE (ec_ot_gs)
383
384 CALL get_qs_env(qs_env, rho=rho)
385 CALL qs_rho_get(rho, rho_ao_kp=rho_ao)
386 p_rmpv => rho_ao(:, 1)
387
388 CASE DEFAULT
389 cpabort("Unknown inital guess for OT-Diagonalization (Harris functional)")
390 END SELECT
391
392 DO ispin = 1, nspins
393 CALL get_mo_set(mo_set=mos(ispin), &
394 mo_coeff=mo_coeff, &
395 nmo=nmo, &
396 nao=nao, &
397 homo=homo)
398
399 ! Calculate first MOs
400 CALL cp_fm_set_all(mo_coeff, 0.0_dp)
401 CALL cp_fm_init_random(mo_coeff, nmo)
402
403 CALL cp_fm_create(sv, mo_coeff%matrix_struct, "SV")
404 ! multiply times PS
405 ! PS*C(:,1:nomo)+C(:,nomo+1:nmo) (nomo=NINT(nelectron/maxocc))
406 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1, 1)%matrix, mo_coeff, sv, nmo)
407 CALL cp_dbcsr_sm_fm_multiply(p_rmpv(ispin)%matrix, sv, mo_coeff, homo)
408 CALL cp_fm_release(sv)
409 ! and ortho the result
410 ! If DFBT or SE, then needs has_unit_metrix option
411 CALL make_basis_sm(mo_coeff, nmo, matrix_s(1, 1)%matrix)
412 END DO
413
414 ! Preconditioner
415 NULLIFY (local_preconditioner)
416 ALLOCATE (local_preconditioner)
417 CALL init_preconditioner(local_preconditioner, para_env=para_env, &
418 blacs_env=blacs_env)
419 DO ispin = 1, nspins
420 CALL make_preconditioner(local_preconditioner, &
421 precon_type=ot_precond_full_single_inverse, &
422 solver_type=ot_precond_solver_default, &
423 matrix_h=matrix_ks(ispin, 1)%matrix, &
424 matrix_s=matrix_s(ispin, 1)%matrix, &
425 convert_precond_to_dbcsr=.true., &
426 mo_set=mos(ispin), energy_gap=0.2_dp)
427
428 CALL get_mo_set(mos(ispin), &
429 mo_coeff=mo_coeff, &
430 eigenvalues=eigenvalues, &
431 nmo=nmo, &
432 homo=homo)
433 CALL ot_eigensolver(matrix_h=matrix_ks(ispin, 1)%matrix, &
434 matrix_s=matrix_s(1, 1)%matrix, &
435 matrix_c_fm=mo_coeff, &
436 preconditioner=local_preconditioner, &
437 eps_gradient=ec_env%eps_default, &
438 iter_max=max_iter, &
439 silent=.false.)
440 CALL calculate_subspace_eigenvalues(mo_coeff, matrix_ks(ispin, 1)%matrix, &
441 evals_arg=eigenvalues, do_rotation=.true.)
442
443 ! Deallocate preconditioner
444 CALL destroy_preconditioner(local_preconditioner)
445 DEALLOCATE (local_preconditioner)
446
447 !fm->dbcsr
448 CALL copy_fm_to_dbcsr(mos(ispin)%mo_coeff, &
449 mos(ispin)%mo_coeff_b)
450 END DO
451
452 ! Calculate density matrix from MOs
453 DO ispin = 1, nspins
454 CALL calculate_density_matrix(mos(ispin), matrix_p(ispin, 1)%matrix)
455
456 CALL calculate_w_matrix(mos(ispin), matrix_w(ispin, 1)%matrix)
457 END DO
458
459 ! Get rid of MO environment again
460 IF (dft_control%qs_control%do_ls_scf) THEN
461 DO ispin = 1, nspins
462 CALL deallocate_mo_set(mos(ispin))
463 END DO
464 IF (ASSOCIATED(qs_env%mos)) THEN
465 DO ispin = 1, SIZE(qs_env%mos)
466 CALL deallocate_mo_set(qs_env%mos(ispin))
467 END DO
468 DEALLOCATE (qs_env%mos)
469 END IF
470 END IF
471
472 CALL timestop(handle)
473
474 END SUBROUTINE ec_ot_diag_solver
475
476! **************************************************************************************************
477!> \brief Solve the Harris functional by linear scaling density purification scheme,
478!> instead of the diagonalization performed in ec_diag_solver
479!>
480!> \param qs_env ...
481!> \param matrix_ks Harris Kohn-Sham matrix
482!> \param matrix_s Overlap matrix in Harris functional basis
483!> \par History
484!> 09.2020 created
485!> \author F.Belleflamme
486! **************************************************************************************************
487 SUBROUTINE ec_ls_init(qs_env, matrix_ks, matrix_s)
488 TYPE(qs_environment_type), POINTER :: qs_env
489 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_s
490
491 CHARACTER(len=*), PARAMETER :: routinen = 'ec_ls_init'
492
493 INTEGER :: handle, ispin, nspins
494 TYPE(dft_control_type), POINTER :: dft_control
495 TYPE(energy_correction_type), POINTER :: ec_env
496 TYPE(ls_scf_env_type), POINTER :: ls_env
497
498 CALL timeset(routinen, handle)
499
500 CALL get_qs_env(qs_env=qs_env, &
501 dft_control=dft_control, &
502 ec_env=ec_env)
503 nspins = dft_control%nspins
504 ls_env => ec_env%ls_env
505
506 ! create the matrix template for use in the ls procedures
507 CALL matrix_ls_create(matrix_ls=ls_env%matrix_s, matrix_qs=matrix_s(1, 1)%matrix, &
508 ls_mstruct=ls_env%ls_mstruct)
509
510 IF (ALLOCATED(ls_env%matrix_p)) THEN
511 DO ispin = 1, SIZE(ls_env%matrix_p)
512 CALL dbcsr_release(ls_env%matrix_p(ispin))
513 END DO
514 ELSE
515 ALLOCATE (ls_env%matrix_p(nspins))
516 END IF
517
518 DO ispin = 1, nspins
519 CALL dbcsr_create(ls_env%matrix_p(ispin), template=ls_env%matrix_s, &
520 matrix_type=dbcsr_type_no_symmetry)
521 END DO
522
523 ALLOCATE (ls_env%matrix_ks(nspins))
524 DO ispin = 1, nspins
525 CALL dbcsr_create(ls_env%matrix_ks(ispin), template=ls_env%matrix_s, &
526 matrix_type=dbcsr_type_no_symmetry)
527 END DO
528
529 ! Set up S matrix and needed functions of S
530 CALL ls_scf_init_matrix_s(matrix_s(1, 1)%matrix, ls_env)
531
532 ! Bring KS matrix from QS to LS form
533 ! EC KS-matrix already calculated
534 DO ispin = 1, nspins
535 CALL matrix_qs_to_ls(matrix_ls=ls_env%matrix_ks(ispin), &
536 matrix_qs=matrix_ks(ispin, 1)%matrix, &
537 ls_mstruct=ls_env%ls_mstruct, &
538 covariant=.true.)
539 END DO
540
541 CALL timestop(handle)
542
543 END SUBROUTINE ec_ls_init
544
545! **************************************************************************************************
546!> \brief Solve the Harris functional by linear scaling density purification scheme,
547!> instead of the diagonalization performed in ec_diag_solver
548!>
549!> \param qs_env ...
550!> \param matrix_p Harris dentiy matrix, calculated here
551!> \param matrix_w Harris energy weighted density matrix, calculated here
552!> \param ec_ls_method which purification scheme should be used
553!> \par History
554!> 12.2019 created [JGH]
555!> 08.2020 refactoring [fbelle]
556!> \author Fabian Belleflamme
557! **************************************************************************************************
558
559 SUBROUTINE ec_ls_solver(qs_env, matrix_p, matrix_w, ec_ls_method)
560 TYPE(qs_environment_type), POINTER :: qs_env
561 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p, matrix_w
562 INTEGER, INTENT(IN) :: ec_ls_method
563
564 CHARACTER(LEN=*), PARAMETER :: routinen = 'ec_ls_solver'
565
566 INTEGER :: handle, ispin, nelectron_spin_real, &
567 nspins
568 INTEGER, DIMENSION(2) :: nmo
569 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: wmat
570 TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:) :: matrix_ks_deviation
571 TYPE(dft_control_type), POINTER :: dft_control
572 TYPE(energy_correction_type), POINTER :: ec_env
573 TYPE(ls_scf_env_type), POINTER :: ls_env
574 TYPE(mp_para_env_type), POINTER :: para_env
575
576 CALL timeset(routinen, handle)
577
578 NULLIFY (para_env)
579 CALL get_qs_env(qs_env, &
580 dft_control=dft_control, &
581 para_env=para_env)
582 nspins = dft_control%nspins
583 ec_env => qs_env%ec_env
584 ls_env => ec_env%ls_env
585
586 nmo = 0
587 CALL get_qs_env(qs_env=qs_env, nelectron_spin=nmo)
588 IF (nspins == 1) nmo(1) = nmo(1)/2
589 ls_env%homo_spin(:) = 0.0_dp
590 ls_env%lumo_spin(:) = 0.0_dp
591
592 ALLOCATE (matrix_ks_deviation(nspins))
593 DO ispin = 1, nspins
594 CALL dbcsr_create(matrix_ks_deviation(ispin), template=ls_env%matrix_ks(ispin))
595 CALL dbcsr_set(matrix_ks_deviation(ispin), 0.0_dp)
596 END DO
597
598 ! F = S^-1/2 * F * S^-1/2
599 IF (ls_env%has_s_preconditioner) THEN
600 DO ispin = 1, nspins
601 CALL apply_matrix_preconditioner(ls_env%matrix_ks(ispin), "forward", &
602 ls_env%matrix_bs_sqrt, ls_env%matrix_bs_sqrt_inv)
603
604 CALL dbcsr_filter(ls_env%matrix_ks(ispin), ls_env%eps_filter)
605 END DO
606 END IF
607
608 DO ispin = 1, nspins
609 nelectron_spin_real = ls_env%nelectron_spin(ispin)
610 IF (ls_env%nspins == 1) nelectron_spin_real = nelectron_spin_real/2
611
612 SELECT CASE (ec_ls_method)
613 CASE (ec_matrix_sign)
614 CALL density_matrix_sign(ls_env%matrix_p(ispin), &
615 ls_env%mu_spin(ispin), &
616 ls_env%fixed_mu, &
617 ls_env%sign_method, &
618 ls_env%sign_order, &
619 ls_env%matrix_ks(ispin), &
620 ls_env%matrix_s, &
621 ls_env%matrix_s_inv, &
622 nelectron_spin_real, &
623 ec_env%eps_default)
624
625 CASE (ec_matrix_trs4)
626 CALL density_matrix_trs4( &
627 ls_env%matrix_p(ispin), &
628 ls_env%matrix_ks(ispin), &
629 ls_env%matrix_s_sqrt_inv, &
630 nelectron_spin_real, &
631 ec_env%eps_default, &
632 ls_env%homo_spin(ispin), &
633 ls_env%lumo_spin(ispin), &
634 ls_env%mu_spin(ispin), &
635 matrix_ks_deviation=matrix_ks_deviation(ispin), &
636 dynamic_threshold=ls_env%dynamic_threshold, &
637 eps_lanczos=ls_env%eps_lanczos, &
638 max_iter_lanczos=ls_env%max_iter_lanczos)
639
640 CASE (ec_matrix_tc2)
641 CALL density_matrix_tc2( &
642 ls_env%matrix_p(ispin), &
643 ls_env%matrix_ks(ispin), &
644 ls_env%matrix_s_sqrt_inv, &
645 nelectron_spin_real, &
646 ec_env%eps_default, &
647 ls_env%homo_spin(ispin), &
648 ls_env%lumo_spin(ispin), &
649 non_monotonic=ls_env%non_monotonic, &
650 eps_lanczos=ls_env%eps_lanczos, &
651 max_iter_lanczos=ls_env%max_iter_lanczos)
652
653 END SELECT
654
655 END DO
656
657 ! de-orthonormalize
658 IF (ls_env%has_s_preconditioner) THEN
659 DO ispin = 1, nspins
660 ! P = S^-1/2 * P_tilde * S^-1/2 (forward)
661 CALL apply_matrix_preconditioner(ls_env%matrix_p(ispin), "forward", &
662 ls_env%matrix_bs_sqrt, ls_env%matrix_bs_sqrt_inv)
663
664 CALL dbcsr_filter(ls_env%matrix_p(ispin), ls_env%eps_filter)
665 END DO
666 END IF
667
668 ! Closed-shell
669 IF (nspins == 1) CALL dbcsr_scale(ls_env%matrix_p(1), 2.0_dp)
670
671 IF (ls_env%report_all_sparsities) CALL post_scf_sparsities(ls_env)
672
673 ! ls_scf_dm_to_ks
674 ! Density matrix from LS to EC
675 DO ispin = 1, nspins
676 CALL matrix_ls_to_qs(matrix_qs=matrix_p(ispin, 1)%matrix, &
677 matrix_ls=ls_env%matrix_p(ispin), &
678 ls_mstruct=ls_env%ls_mstruct, &
679 covariant=.false.)
680 END DO
681
682 wmat => matrix_w(:, 1)
683 CALL calculate_w_matrix_ls(wmat, ec_env%ls_env)
684
685 ! clean up
686 CALL dbcsr_release(ls_env%matrix_s)
687 IF (ls_env%has_s_preconditioner) THEN
688 CALL dbcsr_release(ls_env%matrix_bs_sqrt)
689 CALL dbcsr_release(ls_env%matrix_bs_sqrt_inv)
690 END IF
691 IF (ls_env%needs_s_inv) THEN
692 CALL dbcsr_release(ls_env%matrix_s_inv)
693 END IF
694 IF (ls_env%use_s_sqrt) THEN
695 CALL dbcsr_release(ls_env%matrix_s_sqrt)
696 CALL dbcsr_release(ls_env%matrix_s_sqrt_inv)
697 END IF
698
699 DO ispin = 1, SIZE(ls_env%matrix_ks)
700 CALL dbcsr_release(ls_env%matrix_ks(ispin))
701 END DO
702 DEALLOCATE (ls_env%matrix_ks)
703
704 DO ispin = 1, nspins
705 CALL dbcsr_release(matrix_ks_deviation(ispin))
706 END DO
707 DEALLOCATE (matrix_ks_deviation)
708
709 CALL timestop(handle)
710
711 END SUBROUTINE ec_ls_solver
712
713END MODULE ec_diag_solver
714
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:89
qs_density_matrices::calculate_density_matrix
Definition qs_density_matrices.F:58
qs_density_matrices::calculate_w_matrix
Definition qs_density_matrices.F:62
qs_mo_methods::calculate_subspace_eigenvalues
Definition qs_mo_methods.F:68
qs_mo_occupation::set_mo_occupation
Definition qs_mo_occupation.F:48
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
basis_set_types
Definition basis_set_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_scale
subroutine, public dbcsr_scale(matrix, alpha_scalar)
...
Definition cp_dbcsr_api.F:1178
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:807
cp_dbcsr_api::dbcsr_filter
subroutine, public dbcsr_filter(matrix, eps)
...
Definition cp_dbcsr_api.F:657
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_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::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:111
cp_fm_diag
used for collecting some of the diagonalization schemes available for cp_fm_type. cp_fm_power also mo...
Definition cp_fm_diag.F:17
cp_fm_diag::cp_fm_geeig
subroutine, public cp_fm_geeig(amatrix, bmatrix, eigenvectors, eigenvalues, work)
General Eigenvalue Problem AX = BXE Single option version: Cholesky decomposition of B.
Definition cp_fm_diag.F:1360
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_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_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:556
cp_fm_types::cp_fm_init_random
subroutine, public cp_fm_init_random(matrix, ncol, start_col)
fills a matrix with random numbers
Definition cp_fm_types.F:473
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_logger_get_default_unit_nr
recursive integer function, public cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
asks the default unit number of the given logger. try to use cp_logger_get_unit_nr
Definition cp_log_handling.F:567
dm_ls_scf_methods
lower level routines for linear scaling SCF
Definition dm_ls_scf_methods.F:14
dm_ls_scf_methods::density_matrix_trs4
subroutine, public density_matrix_trs4(matrix_p, matrix_ks, matrix_s_sqrt_inv, nelectron, threshold, e_homo, e_lumo, e_mu, dynamic_threshold, matrix_ks_deviation, max_iter_lanczos, eps_lanczos, converged, iounit)
compute the density matrix using a trace-resetting algorithm
Definition dm_ls_scf_methods.F:729
dm_ls_scf_methods::ls_scf_init_matrix_s
subroutine, public ls_scf_init_matrix_s(matrix_s, ls_scf_env)
initialize S matrix related properties (sqrt, inverse...) Might be factored-out since this seems comm...
Definition dm_ls_scf_methods.F:74
dm_ls_scf_methods::apply_matrix_preconditioner
subroutine, public apply_matrix_preconditioner(matrix, direction, matrix_bs_sqrt, matrix_bs_sqrt_inv)
apply a preconditioner either forward (precondition) inv(sqrt(bs)) * A * inv(sqrt(bs)) backward (rest...
Definition dm_ls_scf_methods.F:319
dm_ls_scf_methods::density_matrix_sign
subroutine, public density_matrix_sign(matrix_p, mu, fixed_mu, sign_method, sign_order, matrix_ks, matrix_s, matrix_s_inv, nelectron, threshold, sign_symmetric, submatrix_sign_method, matrix_s_sqrt_inv)
compute the density matrix with a trace that is close to nelectron. take a mu as input,...
Definition dm_ls_scf_methods.F:377
dm_ls_scf_methods::density_matrix_tc2
subroutine, public density_matrix_tc2(matrix_p, matrix_ks, matrix_s_sqrt_inv, nelectron, threshold, e_homo, e_lumo, non_monotonic, eps_lanczos, max_iter_lanczos, iounit)
compute the density matrix using a non monotonic trace conserving algorithm based on SIAM DOI....
Definition dm_ls_scf_methods.F:1030
dm_ls_scf_qs
Routines for a linear scaling quickstep SCF run based on the density matrix, with a focus on the inte...
Definition dm_ls_scf_qs.F:15
dm_ls_scf_qs::matrix_ls_to_qs
subroutine, public matrix_ls_to_qs(matrix_qs, matrix_ls, ls_mstruct, covariant, keep_sparsity)
second link to QS, copy a LS matrix to QS matrix used to isolate QS style matrices from LS style will...
Definition dm_ls_scf_qs.F:306
dm_ls_scf_qs::matrix_ls_create
subroutine, public matrix_ls_create(matrix_ls, matrix_qs, ls_mstruct)
create a matrix for use (and as a template) in ls based on a qs template
Definition dm_ls_scf_qs.F:99
dm_ls_scf_qs::matrix_qs_to_ls
subroutine, public matrix_qs_to_ls(matrix_ls, matrix_qs, ls_mstruct, covariant)
first link to QS, copy a QS matrix to LS matrix used to isolate QS style matrices from LS style will ...
Definition dm_ls_scf_qs.F:212
dm_ls_scf_types
Types needed for a linear scaling quickstep SCF run based on the density matrix.
Definition dm_ls_scf_types.F:15
dm_ls_scf
Routines for a linear scaling quickstep SCF run based on the density matrix.
Definition dm_ls_scf.F:15
dm_ls_scf::post_scf_sparsities
subroutine, public post_scf_sparsities(ls_scf_env)
Report on the sparsities of various interesting matrices.
Definition dm_ls_scf.F:1066
dm_ls_scf::calculate_w_matrix_ls
subroutine, public calculate_w_matrix_ls(matrix_w, ls_scf_env)
Compute matrix_w as needed for the forces.
Definition dm_ls_scf.F:1223
ec_diag_solver
Routines for an energy correction on top of a Kohn-Sham calculation.
Definition ec_diag_solver.F:14
ec_diag_solver::ec_diag_solver_gamma
subroutine, public ec_diag_solver_gamma(qs_env, ec_env, matrix_ks, matrix_s, matrix_p, matrix_w)
Solve KS equation using diagonalization.
Definition ec_diag_solver.F:114
ec_diag_solver::ec_ot_diag_solver
subroutine, public ec_ot_diag_solver(qs_env, ec_env, matrix_ks, matrix_s, matrix_p, matrix_w)
Use OT-diagonalziation to obtain density matrix from Harris Kohn-Sham matrix Initial guess of density...
Definition ec_diag_solver.F:284
ec_diag_solver::ec_diag_solver_kp
subroutine, public ec_diag_solver_kp(qs_env, ec_env, matrix_ks, matrix_s, matrix_p, matrix_w)
Solve Kpoint-KS equation using diagonalization.
Definition ec_diag_solver.F:211
ec_diag_solver::ec_ls_init
subroutine, public ec_ls_init(qs_env, matrix_ks, matrix_s)
Solve the Harris functional by linear scaling density purification scheme, instead of the diagonaliza...
Definition ec_diag_solver.F:488
ec_env_types
Types needed for a for a Energy Correction.
Definition ec_env_types.F:14
ec_methods
Routines used for Harris functional Kohn-Sham calculation.
Definition ec_methods.F:15
ec_methods::ec_mos_init
subroutine, public ec_mos_init(qs_env, matrix_s)
Allocate and initiate molecular orbitals environment.
Definition ec_methods.F:166
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::ec_ot_atomic
integer, parameter, public ec_ot_atomic
Definition input_constants.F:1183
input_constants::ec_ot_gs
integer, parameter, public ec_ot_gs
Definition input_constants.F:1183
input_constants::ot_precond_solver_default
integer, parameter, public ot_precond_solver_default
Definition input_constants.F:529
input_constants::ot_precond_full_single_inverse
integer, parameter, public ot_precond_full_single_inverse
Definition input_constants.F:522
input_constants::ec_matrix_tc2
integer, parameter, public ec_matrix_tc2
Definition input_constants.F:1175
input_constants::ec_matrix_trs4
integer, parameter, public ec_matrix_trs4
Definition input_constants.F:1175
input_constants::ec_matrix_sign
integer, parameter, public ec_matrix_sign
Definition input_constants.F:1175
input_constants::ec_ls_solver
integer, parameter, public ec_ls_solver
Definition input_constants.F:1187
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)
generate real space density matrices in DBCSR format
Definition kpoint_methods.F:1370
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:1159
kpoint_methods::kpoint_set_mo_occupation
subroutine, public kpoint_set_mo_occupation(kpoint, smear, probe)
Given the eigenvalues of all kpoints, calculates the occupation numbers.
Definition kpoint_methods.F:920
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
preconditioner_types
types of preconditioners
Definition preconditioner_types.F:14
preconditioner_types::init_preconditioner
subroutine, public init_preconditioner(preconditioner_env, para_env, blacs_env)
...
Definition preconditioner_types.F:86
preconditioner_types::destroy_preconditioner
subroutine, public destroy_preconditioner(preconditioner_env)
...
Definition preconditioner_types.F:117
preconditioner
computes preconditioners, and implements methods to apply them currently used in qs_ot
Definition preconditioner.F:15
preconditioner::make_preconditioner
subroutine, public make_preconditioner(preconditioner_env, precon_type, solver_type, matrix_h, matrix_s, matrix_t, mo_set, energy_gap, convert_precond_to_dbcsr, chol_type)
...
Definition preconditioner.F:104
qs_atomic_block
Routine to return block diagonal density matrix. Blocks correspond to the atomic densities.
Definition qs_atomic_block.F:14
qs_atomic_block::calculate_atomic_block_dm
subroutine, public calculate_atomic_block_dm(pmatrix, matrix_s, atomic_kind_set, qs_kind_set, nspin, nelectron_spin, ounit, para_env)
returns a block diagonal density matrix. Blocks correspond to the atomic densities.
Definition qs_atomic_block.F:56
qs_density_matrices
collects routines that calculate density matrices
Definition qs_density_matrices.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, 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_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:468
qs_mo_methods
collects routines that perform operations directly related to MOs
Definition qs_mo_methods.F:14
qs_mo_methods::make_basis_sm
subroutine, public make_basis_sm(vmatrix, ncol, matrix_s)
returns an S-orthonormal basis v (v^T S v ==1)
Definition qs_mo_methods.F:89
qs_mo_occupation
Set occupation of molecular orbitals.
Definition qs_mo_occupation.F:15
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
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_mo_types::init_mo_set
subroutine, public init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name)
initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this ...
Definition qs_mo_types.F:246
qs_ot_eigensolver
an eigen-space solver for the generalised symmetric eigenvalue problem for sparse matrices,...
Definition qs_ot_eigensolver.F:13
qs_ot_eigensolver::ot_eigensolver
subroutine, public ot_eigensolver(matrix_h, matrix_s, matrix_orthogonal_space_fm, matrix_c_fm, preconditioner, eps_gradient, iter_max, size_ortho_space, silent, ot_settings)
...
Definition qs_ot_eigensolver.F:74
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_diagonalization
Different diagonalization schemes that can be used for the iterative solution of the eigenvalue probl...
Definition qs_scf_diagonalization.F:15
qs_scf_diagonalization::diag_kp_basic
subroutine, public diag_kp_basic(matrix_ks, matrix_s, kpoints, fmwork)
Kpoint diagonalization routine Transforms matrices to kpoint, distributes kpoint groups,...
Definition qs_scf_diagonalization.F:791
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::uppercase
elemental subroutine, public uppercase(string)
Convert all lower case characters in a string to upper case.
Definition string_utilities.F:3362
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
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_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
dm_ls_scf_types::ls_scf_env_type
Definition dm_ls_scf_types.F:88
ec_env_types::energy_correction_type
Contains information on the energy correction functional for KG.
Definition ec_env_types.F:63
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
particle_types::particle_type
Definition particle_types.F:35
preconditioner_types::preconditioner_type
Definition preconditioner_types.F:42
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_mo_types::mo_set_type
Definition qs_mo_types.F:47
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