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qs_mo_types.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 Definition and initialisation of the mo data type.
10!> \par History
11!> - adapted to the new QS environment data structure (02.04.2002,MK)
12!> - set_mo_occupation added (17.04.02,MK)
13!> - correct_mo_eigenvalues added (18.04.02,MK)
14!> - calculate_density_matrix moved from qs_scf to here (22.04.02,MK)
15!> - mo_set_p_type added (23.04.02,MK)
16!> - PRIVATE attribute set for TYPE mo_set_type (23.04.02,MK)
17!> - started conversion to LSD (1.2003, Joost VandeVondele)
18!> - set_mo_occupation moved to qs_mo_occupation (11.12.14 MI)
19!> - correct_mo_eigenvalues moved to qs_scf_methods (03.2016, Sergey Chulkov)
20!> \author Matthias Krack (09.05.2001,MK)
21! **************************************************************************************************
22MODULE qs_mo_types
23
24 USE cp_cfm_types, ONLY: cp_cfm_create,&
25 cp_cfm_get_info,&
26 cp_cfm_release,&
27 cp_cfm_to_cfm,&
28 cp_cfm_type
29 USE cp_dbcsr_api, ONLY: dbcsr_copy,&
30 dbcsr_init_p,&
31 dbcsr_release_p,&
32 dbcsr_type
33 USE cp_dbcsr_operations, ONLY: dbcsr_copy_columns_hack
34 USE cp_fm_pool_types, ONLY: cp_fm_pool_type,&
35 fm_pool_create_fm,&
36 fm_pool_get_el_struct
37 USE cp_fm_struct, ONLY: cp_fm_struct_type
38 USE cp_fm_types, ONLY: cp_fm_create,&
39 cp_fm_get_info,&
40 cp_fm_release,&
41 cp_fm_set_all,&
42 cp_fm_to_fm,&
43 cp_fm_type
44 USE kinds, ONLY: dp
45#include "./base/base_uses.f90"
46
47 IMPLICIT NONE
48
49 PRIVATE
50
51 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_mo_types'
52
53 TYPE mo_set_type
54 ! The actual MO coefficients as a matrix
55 TYPE(cp_fm_type), POINTER :: mo_coeff => null()
56 TYPE(cp_cfm_type), POINTER :: cmo_coeff => null()
57 TYPE(dbcsr_type), POINTER :: mo_coeff_b => null()
58 ! we are using the dbcsr mo_coeff_b
59 LOGICAL :: use_mo_coeff_b = .false.
60 ! Number of molecular orbitals (# cols in mo_coeff)
61 INTEGER :: nmo = -1
62 ! Number of atomic orbitals (# rows in mo_coeff)
63 INTEGER :: nao = -1
64 ! MO occupation numbers and MO eigenvalues (if eigenstates)
65 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues => null(), &
66 occupation_numbers => null()
67 ! Maximum allowed occupation number of an MO, i.e.
68 ! 1 for spin unrestricted (polarized) and 2 for spin restricted
69 REAL(kind=dp) :: maxocc = -1
70 ! Number of electrons (taking occupations into account)
71 INTEGER :: nelectron = -1
72 REAL(kind=dp) :: n_el_f = -1.0_dp
73 ! Highest orbital with non-zero occupation
74 INTEGER :: homo = -1
75 ! lowest non maxocc occupied orbital (e.g. fractional or zero)
76 INTEGER :: lfomo = -1
77 ! True, if all allocated MOs have the same occupation number.
78 ! This is not the case for fractional occupations or for added MOs
79 ! with zero occupation.
80 LOGICAL :: uniform_occupation = .false.
81 ! The entropic energy contribution
82 REAL(kind=dp) :: kts = -1.0_dp
83 ! Fermi energy level
84 REAL(kind=dp) :: mu = 0.0_dp
85 ! Threshold value for multiplicity change
86 REAL(kind=dp) :: flexible_electron_count = -1.0_dp
87 END TYPE mo_set_type
88
89 PUBLIC :: mo_set_type
90
91 PUBLIC :: allocate_mo_set, &
92 deallocate_mo_set, &
93 duplicate_mo_set, &
94 get_mo_set, &
95 has_uniform_occupation, &
96 init_mo_set, &
97 mo_set_restrict, &
98 reassign_allocated_mos, &
99 set_mo_set
100
101CONTAINS
102
103! **************************************************************************************************
104!> \brief reassign an already allocated mo_set
105!> \param mo_set_new ...
106!> \param mo_set_old ...
107!> \date 2019-05-16
108!> \par History
109!> \author Soumya Ghosh
110! **************************************************************************************************
111 SUBROUTINE reassign_allocated_mos(mo_set_new, mo_set_old)
112 TYPE(mo_set_type), INTENT(INOUT) :: mo_set_new, mo_set_old
113
114 INTEGER :: nmo
115
116 mo_set_new%maxocc = mo_set_old%maxocc
117 mo_set_new%nelectron = mo_set_old%nelectron
118 mo_set_new%n_el_f = mo_set_old%n_el_f
119 mo_set_new%nao = mo_set_old%nao
120 mo_set_new%nmo = mo_set_old%nmo
121 mo_set_new%homo = mo_set_old%homo
122 mo_set_new%lfomo = mo_set_old%lfomo
123 mo_set_new%uniform_occupation = mo_set_old%uniform_occupation
124 mo_set_new%kTS = mo_set_old%kTS
125 mo_set_new%mu = mo_set_old%mu
126 mo_set_new%flexible_electron_count = mo_set_old%flexible_electron_count
127
128 nmo = mo_set_new%nmo
129
130 IF (ASSOCIATED(mo_set_old%cmo_coeff)) THEN
131 cpassert(ASSOCIATED(mo_set_new%cmo_coeff))
132 CALL cp_cfm_to_cfm(mo_set_old%cmo_coeff, mo_set_new%cmo_coeff)
133 ELSE
134 CALL cp_fm_to_fm(mo_set_old%mo_coeff, mo_set_new%mo_coeff)
135 END IF
136
137 !IF (ASSOCIATED(mo_set_old%mo_coeff_b)) THEN
138 ! CALL dbcsr_copy(mo_set_new%mo_coeff_b, mo_set_old%mo_coeff_b)
139 !END IF
140 !mo_set_new%use_mo_coeff_b = mo_set_old%use_mo_coeff_b
141
142 mo_set_new%eigenvalues = mo_set_old%eigenvalues
143
144 mo_set_new%occupation_numbers = mo_set_old%occupation_numbers
145
146 END SUBROUTINE reassign_allocated_mos
147
148! **************************************************************************************************
149!> \brief allocate a new mo_set, and copy the old data
150!> \param mo_set_new ...
151!> \param mo_set_old ...
152!> \date 2009-7-19
153!> \par History
154!> \author Joost VandeVondele
155! **************************************************************************************************
156 SUBROUTINE duplicate_mo_set(mo_set_new, mo_set_old)
157 TYPE(mo_set_type), INTENT(OUT) :: mo_set_new
158 TYPE(mo_set_type), INTENT(IN) :: mo_set_old
159
160 INTEGER :: nmo
161
162 mo_set_new%maxocc = mo_set_old%maxocc
163 mo_set_new%nelectron = mo_set_old%nelectron
164 mo_set_new%n_el_f = mo_set_old%n_el_f
165 mo_set_new%nao = mo_set_old%nao
166 mo_set_new%nmo = mo_set_old%nmo
167 mo_set_new%homo = mo_set_old%homo
168 mo_set_new%lfomo = mo_set_old%lfomo
169 mo_set_new%uniform_occupation = mo_set_old%uniform_occupation
170 mo_set_new%kTS = mo_set_old%kTS
171 mo_set_new%mu = mo_set_old%mu
172 mo_set_new%flexible_electron_count = mo_set_old%flexible_electron_count
173
174 nmo = mo_set_new%nmo
175
176 IF (ASSOCIATED(mo_set_old%cmo_coeff)) THEN
177 ALLOCATE (mo_set_new%cmo_coeff)
178 CALL cp_cfm_create(mo_set_new%cmo_coeff, mo_set_old%cmo_coeff%matrix_struct)
179 CALL cp_cfm_to_cfm(mo_set_old%cmo_coeff, mo_set_new%cmo_coeff)
180 ELSE
181 ALLOCATE (mo_set_new%mo_coeff)
182 CALL cp_fm_create(mo_set_new%mo_coeff, mo_set_old%mo_coeff%matrix_struct)
183 CALL cp_fm_to_fm(mo_set_old%mo_coeff, mo_set_new%mo_coeff)
184 END IF
185
186 NULLIFY (mo_set_new%mo_coeff_b)
187 IF (ASSOCIATED(mo_set_old%mo_coeff_b)) THEN
188 CALL dbcsr_init_p(mo_set_new%mo_coeff_b)
189 CALL dbcsr_copy(mo_set_new%mo_coeff_b, mo_set_old%mo_coeff_b)
190 END IF
191 mo_set_new%use_mo_coeff_b = mo_set_old%use_mo_coeff_b
192
193 ALLOCATE (mo_set_new%eigenvalues(nmo))
194 mo_set_new%eigenvalues = mo_set_old%eigenvalues
195
196 ALLOCATE (mo_set_new%occupation_numbers(nmo))
197 mo_set_new%occupation_numbers = mo_set_old%occupation_numbers
198
199 END SUBROUTINE duplicate_mo_set
200
201! **************************************************************************************************
202!> \brief Allocates a mo set and partially initializes it (nao,nmo,nelectron,
203!> and flexible_electron_count are valid).
204!> For the full initialization you need to call init_mo_set
205!> \param mo_set the mo_set to allocate
206!> \param nao number of atom orbitals
207!> \param nmo number of molecular orbitals
208!> \param nelectron number of electrons
209!> \param n_el_f ...
210!> \param maxocc maximum occupation of an orbital (LDA: 2, LSD:1)
211!> \param flexible_electron_count the number of electrons can be changed
212!> \date 15.05.2001
213!> \par History
214!> 11.2002 splitted initialization in two phases [fawzi]
215!> \author Matthias Krack
216! **************************************************************************************************
217 SUBROUTINE allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, &
218 flexible_electron_count)
219
220 TYPE(mo_set_type), INTENT(INOUT) :: mo_set
221 INTEGER, INTENT(IN) :: nao, nmo, nelectron
222 REAL(kind=dp), INTENT(IN) :: n_el_f, maxocc, flexible_electron_count
223
224 mo_set%maxocc = maxocc
225 mo_set%nelectron = nelectron
226 mo_set%n_el_f = n_el_f
227 mo_set%nao = nao
228 mo_set%nmo = nmo
229 mo_set%homo = 0
230 mo_set%lfomo = 0
231 mo_set%uniform_occupation = .true.
232 mo_set%kTS = 0.0_dp
233 mo_set%mu = 0.0_dp
234 mo_set%flexible_electron_count = flexible_electron_count
235
236 NULLIFY (mo_set%eigenvalues)
237 NULLIFY (mo_set%occupation_numbers)
238 NULLIFY (mo_set%mo_coeff)
239 NULLIFY (mo_set%cmo_coeff)
240 NULLIFY (mo_set%mo_coeff_b)
241 mo_set%use_mo_coeff_b = .false.
242
243 END SUBROUTINE allocate_mo_set
244
245! **************************************************************************************************
246!> \brief initializes an allocated mo_set.
247!> eigenvalues, mo_coeff, occupation_numbers are valid only
248!> after this call.
249!> \param mo_set the mo_set to initialize
250!> \param fm_pool a pool out which you initialize the mo_set
251!> \param fm_ref a reference matrix from which you initialize the mo_set
252!> \param fm_struct ...
253!> \param name ...
254!> \param counter ...
255!> \param complex_coeff allocate native complex coefficients instead of real coefficients
256!> \par History
257!> 11.2002 revamped [fawzi]
258!> \author Fawzi Mohamed
259! **************************************************************************************************
260 SUBROUTINE init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name, counter, complex_coeff)
261
262 TYPE(mo_set_type), INTENT(INOUT) :: mo_set
263 TYPE(cp_fm_pool_type), INTENT(IN), OPTIONAL :: fm_pool
264 TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: fm_ref
265 TYPE(cp_fm_struct_type), OPTIONAL, POINTER :: fm_struct
266 CHARACTER(LEN=*), INTENT(in) :: name
267 INTEGER, INTENT(INOUT), OPTIONAL :: counter
268 LOGICAL, INTENT(IN), OPTIONAL :: complex_coeff
269
270 INTEGER :: na, nao, nb, nmo, nomo
271 LOGICAL :: use_complex
272 TYPE(cp_fm_struct_type), POINTER :: coeff_struct
273
274 cpassert(.NOT. ASSOCIATED(mo_set%eigenvalues))
275 cpassert(.NOT. ASSOCIATED(mo_set%occupation_numbers))
276 cpassert(.NOT. ASSOCIATED(mo_set%mo_coeff))
277 cpassert(.NOT. ASSOCIATED(mo_set%cmo_coeff))
278 mark_used(counter)
279 cpassert(PRESENT(fm_pool) .NEQV. (PRESENT(fm_ref) .NEQV. PRESENT(fm_struct)))
280 use_complex = .false.
281 IF (PRESENT(complex_coeff)) use_complex = complex_coeff
282 IF (use_complex) THEN
283 IF (PRESENT(fm_pool)) THEN
284 coeff_struct => fm_pool_get_el_struct(fm_pool)
285 ELSE IF (PRESENT(fm_ref)) THEN
286 coeff_struct => fm_ref%matrix_struct
287 ELSE
288 cpassert(ASSOCIATED(fm_struct))
289 coeff_struct => fm_struct
290 END IF
291 ALLOCATE (mo_set%cmo_coeff)
292 CALL cp_cfm_create(mo_set%cmo_coeff, coeff_struct, name=name, set_zero=.true.)
293 CALL cp_cfm_get_info(mo_set%cmo_coeff, nrow_global=nao, ncol_global=nmo)
294 ELSE
295 IF (PRESENT(fm_pool)) THEN
296 ALLOCATE (mo_set%mo_coeff)
297 CALL fm_pool_create_fm(fm_pool, mo_set%mo_coeff, name=name)
298 ELSE IF (PRESENT(fm_ref)) THEN
299 ALLOCATE (mo_set%mo_coeff)
300 CALL cp_fm_create(mo_set%mo_coeff, fm_ref%matrix_struct, name=name)
301 ELSE IF (PRESENT(fm_struct)) THEN
302 ALLOCATE (mo_set%mo_coeff)
303 cpassert(ASSOCIATED(fm_struct))
304 CALL cp_fm_create(mo_set%mo_coeff, fm_struct, name=name)
305 END IF
306 CALL cp_fm_set_all(mo_set%mo_coeff, 0.0_dp)
307 CALL cp_fm_get_info(mo_set%mo_coeff, nrow_global=nao, ncol_global=nmo)
308 END IF
309
310 cpassert(nao >= mo_set%nao)
311 cpassert(nmo >= mo_set%nmo)
312
313 ALLOCATE (mo_set%eigenvalues(nmo))
314 mo_set%eigenvalues(:) = 0.0_dp
315
316 ALLOCATE (mo_set%occupation_numbers(nmo))
317 ! Initialize MO occupations
318 mo_set%occupation_numbers(:) = 0.0_dp
319 ! Quick return, if no electrons are available
320 IF (mo_set%nelectron == 0) THEN
321 RETURN
322 END IF
323
324 IF (modulo(mo_set%nelectron, int(mo_set%maxocc)) == 0) THEN
325 nomo = nint(mo_set%nelectron/mo_set%maxocc)
326 mo_set%occupation_numbers(1:nomo) = mo_set%maxocc
327 ELSE
328 nomo = int(mo_set%nelectron/mo_set%maxocc) + 1
329 ! Initialize MO occupations
330 mo_set%occupation_numbers(1:nomo - 1) = mo_set%maxocc
331 mo_set%occupation_numbers(nomo - ((na - nb)/2):nomo) = 1
332 END IF
333
334 cpassert(nmo >= nomo)
335 cpassert((SIZE(mo_set%occupation_numbers) == nmo))
336
337 mo_set%homo = nomo
338 mo_set%lfomo = nomo + 1
339 mo_set%mu = mo_set%eigenvalues(nomo)
340
341 END SUBROUTINE init_mo_set
342
343! **************************************************************************************************
344!> \brief make the beta orbitals explicitly equal to the alpha orbitals
345!> effectively copying the orbital data
346!> \param mo_array ...
347!> \param convert_dbcsr ...
348!> \par History
349!> 10.2004 created [Joost VandeVondele]
350! **************************************************************************************************
351 SUBROUTINE mo_set_restrict(mo_array, convert_dbcsr)
352 TYPE(mo_set_type), DIMENSION(2), INTENT(IN) :: mo_array
353 LOGICAL, INTENT(in), OPTIONAL :: convert_dbcsr
354
355 CHARACTER(LEN=*), PARAMETER :: routinen = 'mo_set_restrict'
356
357 INTEGER :: handle
358 LOGICAL :: my_convert_dbcsr
359
360 CALL timeset(routinen, handle)
361
362 my_convert_dbcsr = .false.
363 IF (PRESENT(convert_dbcsr)) my_convert_dbcsr = convert_dbcsr
364
365 cpassert(mo_array(1)%nmo >= mo_array(2)%nmo)
366
367 ! first nmo_beta orbitals are copied from alpha to beta
368 IF (my_convert_dbcsr) THEN !fm->dbcsr
369 CALL dbcsr_copy_columns_hack(mo_array(2)%mo_coeff_b, mo_array(1)%mo_coeff_b, & !fm->dbcsr
370 mo_array(2)%nmo, 1, 1, & !fm->dbcsr
371 para_env=mo_array(1)%mo_coeff%matrix_struct%para_env, & !fm->dbcsr
372 blacs_env=mo_array(1)%mo_coeff%matrix_struct%context) !fm->dbcsr
373 ELSE !fm->dbcsr
374 CALL cp_fm_to_fm(mo_array(1)%mo_coeff, mo_array(2)%mo_coeff, mo_array(2)%nmo)
375 END IF
376
377 CALL timestop(handle)
378
379 END SUBROUTINE mo_set_restrict
380
381! **************************************************************************************************
382!> \brief Deallocate a wavefunction data structure.
383!> \param mo_set ...
384!> \date 15.05.2001
385!> \author MK
386!> \version 1.0
387! **************************************************************************************************
388 SUBROUTINE deallocate_mo_set(mo_set)
389
390 TYPE(mo_set_type), INTENT(INOUT) :: mo_set
391
392 IF (ASSOCIATED(mo_set%eigenvalues)) THEN
393 DEALLOCATE (mo_set%eigenvalues)
394 NULLIFY (mo_set%eigenvalues)
395 END IF
396 IF (ASSOCIATED(mo_set%occupation_numbers)) THEN
397 DEALLOCATE (mo_set%occupation_numbers)
398 NULLIFY (mo_set%occupation_numbers)
399 END IF
400 IF (ASSOCIATED(mo_set%mo_coeff)) THEN
401 CALL cp_fm_release(mo_set%mo_coeff)
402 DEALLOCATE (mo_set%mo_coeff)
403 NULLIFY (mo_set%mo_coeff)
404 END IF
405 IF (ASSOCIATED(mo_set%cmo_coeff)) THEN
406 CALL cp_cfm_release(mo_set%cmo_coeff)
407 DEALLOCATE (mo_set%cmo_coeff)
408 NULLIFY (mo_set%cmo_coeff)
409 END IF
410 IF (ASSOCIATED(mo_set%mo_coeff_b)) CALL dbcsr_release_p(mo_set%mo_coeff_b)
411
412 END SUBROUTINE deallocate_mo_set
413
414! **************************************************************************************************
415!> \brief Get the components of a MO set data structure.
416!> \param mo_set ...
417!> \param maxocc ...
418!> \param homo ...
419!> \param lfomo ...
420!> \param nao ...
421!> \param nelectron ...
422!> \param n_el_f ...
423!> \param nmo ...
424!> \param eigenvalues ...
425!> \param occupation_numbers ...
426!> \param mo_coeff ...
427!> \param mo_coeff_b ...
428!> \param uniform_occupation ...
429!> \param kTS ...
430!> \param mu ...
431!> \param flexible_electron_count ...
432!> \param cmo_coeff ...
433!> \date 22.04.2002
434!> \author MK
435!> \version 1.0
436! **************************************************************************************************
437 SUBROUTINE get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, &
438 eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, &
439 uniform_occupation, kTS, mu, flexible_electron_count, cmo_coeff)
440
441 TYPE(mo_set_type), INTENT(IN) :: mo_set
442 REAL(kind=dp), INTENT(OUT), OPTIONAL :: maxocc
443 INTEGER, INTENT(OUT), OPTIONAL :: homo, lfomo, nao, nelectron
444 REAL(kind=dp), INTENT(OUT), OPTIONAL :: n_el_f
445 INTEGER, INTENT(OUT), OPTIONAL :: nmo
446 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: eigenvalues, occupation_numbers
447 TYPE(cp_fm_type), OPTIONAL, POINTER :: mo_coeff
448 TYPE(dbcsr_type), OPTIONAL, POINTER :: mo_coeff_b
449 LOGICAL, INTENT(OUT), OPTIONAL :: uniform_occupation
450 REAL(kind=dp), INTENT(OUT), OPTIONAL :: kts, mu, flexible_electron_count
451 TYPE(cp_cfm_type), OPTIONAL, POINTER :: cmo_coeff
452
453 IF (PRESENT(maxocc)) maxocc = mo_set%maxocc
454 IF (PRESENT(homo)) homo = mo_set%homo
455 IF (PRESENT(lfomo)) lfomo = mo_set%lfomo
456 IF (PRESENT(nao)) nao = mo_set%nao
457 IF (PRESENT(nelectron)) nelectron = mo_set%nelectron
458 IF (PRESENT(n_el_f)) n_el_f = mo_set%n_el_f
459 IF (PRESENT(nmo)) nmo = mo_set%nmo
460 IF (PRESENT(eigenvalues)) eigenvalues => mo_set%eigenvalues
461 IF (PRESENT(occupation_numbers)) THEN
462 occupation_numbers => mo_set%occupation_numbers
463 END IF
464 IF (PRESENT(mo_coeff)) mo_coeff => mo_set%mo_coeff
465 IF (PRESENT(cmo_coeff)) cmo_coeff => mo_set%cmo_coeff
466 IF (PRESENT(mo_coeff_b)) mo_coeff_b => mo_set%mo_coeff_b
467 IF (PRESENT(uniform_occupation)) uniform_occupation = mo_set%uniform_occupation
468 IF (PRESENT(kts)) kts = mo_set%kTS
469 IF (PRESENT(mu)) mu = mo_set%mu
470 IF (PRESENT(flexible_electron_count)) flexible_electron_count = mo_set%flexible_electron_count
471
472 END SUBROUTINE get_mo_set
473
474! **************************************************************************************************
475!> \brief Set the components of a MO set data structure.
476!> \param mo_set ...
477!> \param maxocc ...
478!> \param homo ...
479!> \param lfomo ...
480!> \param nao ...
481!> \param nelectron ...
482!> \param n_el_f ...
483!> \param nmo ...
484!> \param eigenvalues ...
485!> \param occupation_numbers ...
486!> \param uniform_occupation ...
487!> \param kTS ...
488!> \param mu ...
489!> \param flexible_electron_count ...
490!> \date 22.04.2002
491!> \author MK
492!> \version 1.0
493! **************************************************************************************************
494 SUBROUTINE set_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, &
495 eigenvalues, occupation_numbers, uniform_occupation, &
496 kTS, mu, flexible_electron_count)
497
498 TYPE(mo_set_type), INTENT(INOUT) :: mo_set
499 REAL(kind=dp), INTENT(IN), OPTIONAL :: maxocc
500 INTEGER, INTENT(IN), OPTIONAL :: homo, lfomo, nao, nelectron
501 REAL(kind=dp), INTENT(IN), OPTIONAL :: n_el_f
502 INTEGER, INTENT(IN), OPTIONAL :: nmo
503 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: eigenvalues, occupation_numbers
504 LOGICAL, INTENT(IN), OPTIONAL :: uniform_occupation
505 REAL(kind=dp), INTENT(IN), OPTIONAL :: kts, mu, flexible_electron_count
506
507 IF (PRESENT(maxocc)) mo_set%maxocc = maxocc
508 IF (PRESENT(homo)) mo_set%homo = homo
509 IF (PRESENT(lfomo)) mo_set%lfomo = lfomo
510 IF (PRESENT(nao)) mo_set%nao = nao
511 IF (PRESENT(nelectron)) mo_set%nelectron = nelectron
512 IF (PRESENT(n_el_f)) mo_set%n_el_f = n_el_f
513 IF (PRESENT(nmo)) mo_set%nmo = nmo
514 IF (PRESENT(eigenvalues)) THEN
515 IF (ASSOCIATED(mo_set%eigenvalues)) THEN
516 DEALLOCATE (mo_set%eigenvalues)
517 END IF
518 mo_set%eigenvalues => eigenvalues
519 END IF
520 IF (PRESENT(occupation_numbers)) THEN
521 IF (ASSOCIATED(mo_set%occupation_numbers)) THEN
522 DEALLOCATE (mo_set%occupation_numbers)
523 END IF
524 mo_set%occupation_numbers => occupation_numbers
525 END IF
526 IF (PRESENT(uniform_occupation)) mo_set%uniform_occupation = uniform_occupation
527 IF (PRESENT(kts)) mo_set%kTS = kts
528 IF (PRESENT(mu)) mo_set%mu = mu
529 IF (PRESENT(flexible_electron_count)) mo_set%flexible_electron_count = flexible_electron_count
530
531 END SUBROUTINE set_mo_set
532
533! **************************************************************************************************
534!> \brief Check if the set of MOs in mo_set specifed by the MO index range [first_mo,last_mo]
535!> an integer occupation within a tolerance.
536!> \param mo_set :: MO set for which the uniform occupation will be checked
537!> \param first_mo :: Index of first MO for the checked MO range
538!> \param last_mo :: Index of last MO for the checked MO range
539!> \param occupation :: Requested uniform MO occupation with the MO range
540!> \param tolerance :: Requested numerical tolerance for an integer occupation
541!> \return has_uniform_occupation :: boolean, true if an integer occupation is found otherwise false
542!> \par History
543!> 04.08.2021 Created (MK)
544!> \author Matthias Krack (MK)
545!> \version 1.0
546! **************************************************************************************************
547 FUNCTION has_uniform_occupation(mo_set, first_mo, last_mo, occupation, tolerance)
548
549 TYPE(mo_set_type), INTENT(IN) :: mo_set
550 INTEGER, INTENT(IN), OPTIONAL :: first_mo, last_mo
551 REAL(kind=dp), INTENT(IN), OPTIONAL :: occupation, tolerance
552 LOGICAL :: has_uniform_occupation
553
554 INTEGER :: my_first_mo, my_last_mo
555 REAL(kind=dp) :: my_occupation, my_tolerance
556
557 has_uniform_occupation = .false.
558
559 IF (PRESENT(first_mo)) THEN
560 cpassert(first_mo >= lbound(mo_set%eigenvalues, 1))
561 my_first_mo = first_mo
562 ELSE
563 my_first_mo = lbound(mo_set%eigenvalues, 1)
564 END IF
565
566 IF (PRESENT(last_mo)) THEN
567 cpassert(last_mo <= ubound(mo_set%eigenvalues, 1))
568 my_last_mo = last_mo
569 ELSE
570 my_last_mo = ubound(mo_set%eigenvalues, 1)
571 END IF
572
573 IF (PRESENT(occupation)) THEN
574 my_occupation = occupation
575 ELSE
576 my_occupation = mo_set%maxocc
577 END IF
578
579 IF (PRESENT(tolerance)) THEN
580 my_tolerance = tolerance
581 ELSE
582 my_tolerance = epsilon(0.0_dp)
583 END IF
584
585 has_uniform_occupation = all(abs(mo_set%occupation_numbers(my_first_mo:my_last_mo) - my_occupation) < my_tolerance)
586
587 END FUNCTION has_uniform_occupation
588
589END MODULE qs_mo_types
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:126
cp_cfm_types::cp_cfm_to_cfm
Definition cp_cfm_types.F:57
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
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_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_get_info
subroutine, public cp_cfm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, matrix_struct, para_env)
Returns information about a full matrix.
Definition cp_cfm_types.F:632
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_release_p
subroutine, public dbcsr_release_p(matrix)
...
Definition cp_dbcsr_api.F:222
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:371
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:207
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::dbcsr_copy_columns_hack
subroutine, public dbcsr_copy_columns_hack(matrix_b, matrix_a, ncol, source_start, target_start, para_env, blacs_env)
hack for dbcsr_copy_columns
Definition cp_dbcsr_operations.F:763
cp_fm_pool_types
pool for for elements that are retained and released
Definition cp_fm_pool_types.F:14
cp_fm_pool_types::fm_pool_create_fm
subroutine, public fm_pool_create_fm(pool, element, name)
returns an element, allocating it if none is in the pool
Definition cp_fm_pool_types.F:160
cp_fm_pool_types::fm_pool_get_el_struct
type(cp_fm_struct_type) function, pointer, public fm_pool_get_el_struct(pool)
returns the structure of the elements in this pool
Definition cp_fm_pool_types.F:224
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
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:1046
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:536
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:167
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::duplicate_mo_set
subroutine, public duplicate_mo_set(mo_set_new, mo_set_old)
allocate a new mo_set, and copy the old data
Definition qs_mo_types.F:157
qs_mo_types::set_mo_set
subroutine, public set_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, uniform_occupation, kts, mu, flexible_electron_count)
Set the components of a MO set data structure.
Definition qs_mo_types.F:497
qs_mo_types::init_mo_set
subroutine, public init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name, counter, complex_coeff)
initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this ...
Definition qs_mo_types.F:261
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:219
qs_mo_types::mo_set_restrict
subroutine, public mo_set_restrict(mo_array, convert_dbcsr)
make the beta orbitals explicitly equal to the alpha orbitals effectively copying the orbital data
Definition qs_mo_types.F:352
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:389
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:440
qs_mo_types::has_uniform_occupation
logical function, public has_uniform_occupation(mo_set, first_mo, last_mo, occupation, tolerance)
Check if the set of MOs in mo_set specifed by the MO index range [first_mo,last_mo] an integer occupa...
Definition qs_mo_types.F:548
qs_mo_types::reassign_allocated_mos
subroutine, public reassign_allocated_mos(mo_set_new, mo_set_old)
reassign an already allocated mo_set
Definition qs_mo_types.F:112
cp_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:70
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_pool_types::cp_fm_pool_type
represent a pool of elements with the same structure
Definition cp_fm_pool_types.F:55
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:116
qs_mo_types::mo_set_type
Definition qs_mo_types.F:53