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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 2000-2025 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_dbcsr_api, ONLY: dbcsr_copy,&
25 dbcsr_init_p,&
26 dbcsr_release_p,&
27 dbcsr_type
28 USE cp_dbcsr_operations, ONLY: dbcsr_copy_columns_hack
29 USE cp_fm_pool_types, ONLY: cp_fm_pool_type,&
30 fm_pool_create_fm
31 USE cp_fm_struct, ONLY: cp_fm_struct_type
32 USE cp_fm_types, ONLY: cp_fm_create,&
33 cp_fm_get_info,&
34 cp_fm_release,&
35 cp_fm_to_fm,&
36 cp_fm_type
37 USE kinds, ONLY: dp
38#include "./base/base_uses.f90"
39
40 IMPLICIT NONE
41
42 PRIVATE
43
44 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_mo_types'
45
46 TYPE mo_set_type
47 ! The actual MO coefficients as a matrix
48 TYPE(cp_fm_type), POINTER :: mo_coeff => null()
49 TYPE(dbcsr_type), POINTER :: mo_coeff_b => null()
50 ! we are using the dbcsr mo_coeff_b
51 LOGICAL :: use_mo_coeff_b = .false.
52 ! Number of molecular orbitals (# cols in mo_coeff)
53 INTEGER :: nmo = -1
54 ! Number of atomic orbitals (# rows in mo_coeff)
55 INTEGER :: nao = -1
56 ! MO occupation numbers and MO eigenvalues (if eigenstates)
57 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues => null(), &
58 occupation_numbers => null()
59 ! Maximum allowed occupation number of an MO, i.e.
60 ! 1 for spin unrestricted (polarized) and 2 for spin restricted
61 REAL(kind=dp) :: maxocc = -1
62 ! Number of electrons (taking occupations into account)
63 INTEGER :: nelectron = -1
64 REAL(kind=dp) :: n_el_f = -1.0_dp
65 ! Highest orbital with non-zero occupation
66 INTEGER :: homo = -1
67 ! lowest non maxocc occupied orbital (e.g. fractional or zero)
68 INTEGER :: lfomo = -1
69 ! True, if all allocated MOs have the same occupation number.
70 ! This is not the case for fractional occupations or for added MOs
71 ! with zero occupation.
72 LOGICAL :: uniform_occupation = .false.
73 ! The entropic energy contribution
74 REAL(kind=dp) :: kts = -1.0_dp
75 ! Fermi energy level
76 REAL(kind=dp) :: mu = 0.0_dp
77 ! Threshold value for multiplicity change
78 REAL(kind=dp) :: flexible_electron_count = -1.0_dp
79 END TYPE mo_set_type
80
81 TYPE mo_set_p_type
82 TYPE(mo_set_type), POINTER :: mo_set => null()
83 END TYPE mo_set_p_type
84
85 PUBLIC :: mo_set_p_type, &
86 mo_set_type
87
88 PUBLIC :: allocate_mo_set, &
89 deallocate_mo_set, &
90 duplicate_mo_set, &
91 get_mo_set, &
92 has_uniform_occupation, &
93 init_mo_set, &
94 mo_set_restrict, &
95 reassign_allocated_mos, &
96 set_mo_set
97
98CONTAINS
99
100! **************************************************************************************************
101!> \brief reassign an already allocated mo_set
102!> \param mo_set_new ...
103!> \param mo_set_old ...
104!> \date 2019-05-16
105!> \par History
106!> \author Soumya Ghosh
107! **************************************************************************************************
108 SUBROUTINE reassign_allocated_mos(mo_set_new, mo_set_old)
109 TYPE(mo_set_type), INTENT(INOUT) :: mo_set_new, mo_set_old
110
111 INTEGER :: nmo
112
113 mo_set_new%maxocc = mo_set_old%maxocc
114 mo_set_new%nelectron = mo_set_old%nelectron
115 mo_set_new%n_el_f = mo_set_old%n_el_f
116 mo_set_new%nao = mo_set_old%nao
117 mo_set_new%nmo = mo_set_old%nmo
118 mo_set_new%homo = mo_set_old%homo
119 mo_set_new%lfomo = mo_set_old%lfomo
120 mo_set_new%uniform_occupation = mo_set_old%uniform_occupation
121 mo_set_new%kTS = mo_set_old%kTS
122 mo_set_new%mu = mo_set_old%mu
123 mo_set_new%flexible_electron_count = mo_set_old%flexible_electron_count
124
125 nmo = mo_set_new%nmo
126
127 CALL cp_fm_to_fm(mo_set_old%mo_coeff, mo_set_new%mo_coeff)
128
129 !IF (ASSOCIATED(mo_set_old%mo_coeff_b)) THEN
130 ! CALL dbcsr_copy(mo_set_new%mo_coeff_b, mo_set_old%mo_coeff_b)
131 !END IF
132 !mo_set_new%use_mo_coeff_b = mo_set_old%use_mo_coeff_b
133
134 mo_set_new%eigenvalues = mo_set_old%eigenvalues
135
136 mo_set_new%occupation_numbers = mo_set_old%occupation_numbers
137
138 END SUBROUTINE reassign_allocated_mos
139
140! **************************************************************************************************
141!> \brief allocate a new mo_set, and copy the old data
142!> \param mo_set_new ...
143!> \param mo_set_old ...
144!> \date 2009-7-19
145!> \par History
146!> \author Joost VandeVondele
147! **************************************************************************************************
148 SUBROUTINE duplicate_mo_set(mo_set_new, mo_set_old)
149 TYPE(mo_set_type), INTENT(OUT) :: mo_set_new
150 TYPE(mo_set_type), INTENT(IN) :: mo_set_old
151
152 INTEGER :: nmo
153
154 mo_set_new%maxocc = mo_set_old%maxocc
155 mo_set_new%nelectron = mo_set_old%nelectron
156 mo_set_new%n_el_f = mo_set_old%n_el_f
157 mo_set_new%nao = mo_set_old%nao
158 mo_set_new%nmo = mo_set_old%nmo
159 mo_set_new%homo = mo_set_old%homo
160 mo_set_new%lfomo = mo_set_old%lfomo
161 mo_set_new%uniform_occupation = mo_set_old%uniform_occupation
162 mo_set_new%kTS = mo_set_old%kTS
163 mo_set_new%mu = mo_set_old%mu
164 mo_set_new%flexible_electron_count = mo_set_old%flexible_electron_count
165
166 nmo = mo_set_new%nmo
167
168 NULLIFY (mo_set_new%mo_coeff)
169 ALLOCATE (mo_set_new%mo_coeff)
170 CALL cp_fm_create(mo_set_new%mo_coeff, mo_set_old%mo_coeff%matrix_struct)
171 CALL cp_fm_to_fm(mo_set_old%mo_coeff, mo_set_new%mo_coeff)
172
173 NULLIFY (mo_set_new%mo_coeff_b)
174 IF (ASSOCIATED(mo_set_old%mo_coeff_b)) THEN
175 CALL dbcsr_init_p(mo_set_new%mo_coeff_b)
176 CALL dbcsr_copy(mo_set_new%mo_coeff_b, mo_set_old%mo_coeff_b)
177 END IF
178 mo_set_new%use_mo_coeff_b = mo_set_old%use_mo_coeff_b
179
180 ALLOCATE (mo_set_new%eigenvalues(nmo))
181 mo_set_new%eigenvalues = mo_set_old%eigenvalues
182
183 ALLOCATE (mo_set_new%occupation_numbers(nmo))
184 mo_set_new%occupation_numbers = mo_set_old%occupation_numbers
185
186 END SUBROUTINE duplicate_mo_set
187
188! **************************************************************************************************
189!> \brief Allocates a mo set and partially initializes it (nao,nmo,nelectron,
190!> and flexible_electron_count are valid).
191!> For the full initialization you need to call init_mo_set
192!> \param mo_set the mo_set to allocate
193!> \param nao number of atom orbitals
194!> \param nmo number of molecular orbitals
195!> \param nelectron number of electrons
196!> \param n_el_f ...
197!> \param maxocc maximum occupation of an orbital (LDA: 2, LSD:1)
198!> \param flexible_electron_count the number of electrons can be changed
199!> \date 15.05.2001
200!> \par History
201!> 11.2002 splitted initialization in two phases [fawzi]
202!> \author Matthias Krack
203! **************************************************************************************************
204 SUBROUTINE allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, &
205 flexible_electron_count)
206
207 TYPE(mo_set_type), INTENT(INOUT) :: mo_set
208 INTEGER, INTENT(IN) :: nao, nmo, nelectron
209 REAL(kind=dp), INTENT(IN) :: n_el_f, maxocc, flexible_electron_count
210
211 mo_set%maxocc = maxocc
212 mo_set%nelectron = nelectron
213 mo_set%n_el_f = n_el_f
214 mo_set%nao = nao
215 mo_set%nmo = nmo
216 mo_set%homo = 0
217 mo_set%lfomo = 0
218 mo_set%uniform_occupation = .true.
219 mo_set%kTS = 0.0_dp
220 mo_set%mu = 0.0_dp
221 mo_set%flexible_electron_count = flexible_electron_count
222
223 NULLIFY (mo_set%eigenvalues)
224 NULLIFY (mo_set%occupation_numbers)
225 NULLIFY (mo_set%mo_coeff)
226 NULLIFY (mo_set%mo_coeff_b)
227 mo_set%use_mo_coeff_b = .false.
228
229 END SUBROUTINE allocate_mo_set
230
231! **************************************************************************************************
232!> \brief initializes an allocated mo_set.
233!> eigenvalues, mo_coeff, occupation_numbers are valid only
234!> after this call.
235!> \param mo_set the mo_set to initialize
236!> \param fm_pool a pool out which you initialize the mo_set
237!> \param fm_ref a reference matrix from which you initialize the mo_set
238!> \param fm_struct ...
239!> \param name ...
240!> \par History
241!> 11.2002 revamped [fawzi]
242!> \author Fawzi Mohamed
243! **************************************************************************************************
244 SUBROUTINE init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name)
245
246 TYPE(mo_set_type), INTENT(INOUT) :: mo_set
247 TYPE(cp_fm_pool_type), INTENT(IN), OPTIONAL :: fm_pool
248 TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: fm_ref
249 TYPE(cp_fm_struct_type), OPTIONAL, POINTER :: fm_struct
250 CHARACTER(LEN=*), INTENT(in) :: name
251
252 INTEGER :: nao, nmo, nomo
253
254 cpassert(.NOT. ASSOCIATED(mo_set%eigenvalues))
255 cpassert(.NOT. ASSOCIATED(mo_set%occupation_numbers))
256 cpassert(.NOT. ASSOCIATED(mo_set%mo_coeff))
257
258 cpassert(PRESENT(fm_pool) .NEQV. (PRESENT(fm_ref) .NEQV. PRESENT(fm_struct)))
259 NULLIFY (mo_set%mo_coeff)
260 IF (PRESENT(fm_pool)) THEN
261 ALLOCATE (mo_set%mo_coeff)
262 CALL fm_pool_create_fm(fm_pool, mo_set%mo_coeff, name=name)
263 ELSE IF (PRESENT(fm_ref)) THEN
264 ALLOCATE (mo_set%mo_coeff)
265 CALL cp_fm_create(mo_set%mo_coeff, fm_ref%matrix_struct, name=name)
266 ELSE IF (PRESENT(fm_struct)) THEN
267 ALLOCATE (mo_set%mo_coeff)
268 cpassert(ASSOCIATED(fm_struct))
269 CALL cp_fm_create(mo_set%mo_coeff, fm_struct, name=name)
270 END IF
271 CALL cp_fm_get_info(mo_set%mo_coeff, nrow_global=nao, ncol_global=nmo)
272
273 cpassert(nao >= mo_set%nao)
274 cpassert(nmo >= mo_set%nmo)
275
276 ALLOCATE (mo_set%eigenvalues(nmo))
277 mo_set%eigenvalues(:) = 0.0_dp
278
279 ALLOCATE (mo_set%occupation_numbers(nmo))
280 ! Initialize MO occupations
281 mo_set%occupation_numbers(:) = 0.0_dp
282 ! Quick return, if no electrons are available
283 IF (mo_set%nelectron == 0) THEN
284 RETURN
285 END IF
286
287 IF (modulo(mo_set%nelectron, int(mo_set%maxocc)) == 0) THEN
288 nomo = nint(mo_set%nelectron/mo_set%maxocc)
289 mo_set%occupation_numbers(1:nomo) = mo_set%maxocc
290 ELSE
291 nomo = int(mo_set%nelectron/mo_set%maxocc) + 1
292 ! Initialize MO occupations
293 mo_set%occupation_numbers(1:nomo - 1) = mo_set%maxocc
294 mo_set%occupation_numbers(nomo) = mo_set%nelectron - (nomo - 1)*mo_set%maxocc
295 END IF
296
297 cpassert(nmo >= nomo)
298 cpassert((SIZE(mo_set%occupation_numbers) == nmo))
299
300 mo_set%homo = nomo
301 mo_set%lfomo = nomo + 1
302 mo_set%mu = mo_set%eigenvalues(nomo)
303
304 END SUBROUTINE init_mo_set
305
306! **************************************************************************************************
307!> \brief make the beta orbitals explicitly equal to the alpha orbitals
308!> effectively copying the orbital data
309!> \param mo_array ...
310!> \param convert_dbcsr ...
311!> \par History
312!> 10.2004 created [Joost VandeVondele]
313! **************************************************************************************************
314 SUBROUTINE mo_set_restrict(mo_array, convert_dbcsr)
315 TYPE(mo_set_type), DIMENSION(2), INTENT(IN) :: mo_array
316 LOGICAL, INTENT(in), OPTIONAL :: convert_dbcsr
317
318 CHARACTER(LEN=*), PARAMETER :: routinen = 'mo_set_restrict'
319
320 INTEGER :: handle
321 LOGICAL :: my_convert_dbcsr
322
323 CALL timeset(routinen, handle)
324
325 my_convert_dbcsr = .false.
326 IF (PRESENT(convert_dbcsr)) my_convert_dbcsr = convert_dbcsr
327
328 cpassert(mo_array(1)%nmo >= mo_array(2)%nmo)
329
330 ! first nmo_beta orbitals are copied from alpha to beta
331 IF (my_convert_dbcsr) THEN !fm->dbcsr
332 CALL dbcsr_copy_columns_hack(mo_array(2)%mo_coeff_b, mo_array(1)%mo_coeff_b, & !fm->dbcsr
333 mo_array(2)%nmo, 1, 1, & !fm->dbcsr
334 para_env=mo_array(1)%mo_coeff%matrix_struct%para_env, & !fm->dbcsr
335 blacs_env=mo_array(1)%mo_coeff%matrix_struct%context) !fm->dbcsr
336 ELSE !fm->dbcsr
337 CALL cp_fm_to_fm(mo_array(1)%mo_coeff, mo_array(2)%mo_coeff, mo_array(2)%nmo)
338 END IF
339
340 CALL timestop(handle)
341
342 END SUBROUTINE mo_set_restrict
343
344! **************************************************************************************************
345!> \brief Deallocate a wavefunction data structure.
346!> \param mo_set ...
347!> \date 15.05.2001
348!> \author MK
349!> \version 1.0
350! **************************************************************************************************
351 SUBROUTINE deallocate_mo_set(mo_set)
352
353 TYPE(mo_set_type), INTENT(INOUT) :: mo_set
354
355 IF (ASSOCIATED(mo_set%eigenvalues)) THEN
356 DEALLOCATE (mo_set%eigenvalues)
357 NULLIFY (mo_set%eigenvalues)
358 END IF
359 IF (ASSOCIATED(mo_set%occupation_numbers)) THEN
360 DEALLOCATE (mo_set%occupation_numbers)
361 NULLIFY (mo_set%occupation_numbers)
362 END IF
363 IF (ASSOCIATED(mo_set%mo_coeff)) THEN
364 CALL cp_fm_release(mo_set%mo_coeff)
365 DEALLOCATE (mo_set%mo_coeff)
366 NULLIFY (mo_set%mo_coeff)
367 END IF
368 IF (ASSOCIATED(mo_set%mo_coeff_b)) CALL dbcsr_release_p(mo_set%mo_coeff_b)
369
370 END SUBROUTINE deallocate_mo_set
371
372! **************************************************************************************************
373!> \brief Get the components of a MO set data structure.
374!> \param mo_set ...
375!> \param maxocc ...
376!> \param homo ...
377!> \param lfomo ...
378!> \param nao ...
379!> \param nelectron ...
380!> \param n_el_f ...
381!> \param nmo ...
382!> \param eigenvalues ...
383!> \param occupation_numbers ...
384!> \param mo_coeff ...
385!> \param mo_coeff_b ...
386!> \param uniform_occupation ...
387!> \param kTS ...
388!> \param mu ...
389!> \param flexible_electron_count ...
390!> \date 22.04.2002
391!> \author MK
392!> \version 1.0
393! **************************************************************************************************
394 SUBROUTINE get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, &
395 eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, &
396 uniform_occupation, kTS, mu, flexible_electron_count)
397
398 TYPE(mo_set_type), INTENT(IN) :: mo_set
399 REAL(kind=dp), INTENT(OUT), OPTIONAL :: maxocc
400 INTEGER, INTENT(OUT), OPTIONAL :: homo, lfomo, nao, nelectron
401 REAL(kind=dp), INTENT(OUT), OPTIONAL :: n_el_f
402 INTEGER, INTENT(OUT), OPTIONAL :: nmo
403 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: eigenvalues, occupation_numbers
404 TYPE(cp_fm_type), OPTIONAL, POINTER :: mo_coeff
405 TYPE(dbcsr_type), OPTIONAL, POINTER :: mo_coeff_b
406 LOGICAL, INTENT(OUT), OPTIONAL :: uniform_occupation
407 REAL(kind=dp), INTENT(OUT), OPTIONAL :: kts, mu, flexible_electron_count
408
409 IF (PRESENT(maxocc)) maxocc = mo_set%maxocc
410 IF (PRESENT(homo)) homo = mo_set%homo
411 IF (PRESENT(lfomo)) lfomo = mo_set%lfomo
412 IF (PRESENT(nao)) nao = mo_set%nao
413 IF (PRESENT(nelectron)) nelectron = mo_set%nelectron
414 IF (PRESENT(n_el_f)) n_el_f = mo_set%n_el_f
415 IF (PRESENT(nmo)) nmo = mo_set%nmo
416 IF (PRESENT(eigenvalues)) eigenvalues => mo_set%eigenvalues
417 IF (PRESENT(occupation_numbers)) THEN
418 occupation_numbers => mo_set%occupation_numbers
419 END IF
420 IF (PRESENT(mo_coeff)) mo_coeff => mo_set%mo_coeff
421 IF (PRESENT(mo_coeff_b)) mo_coeff_b => mo_set%mo_coeff_b
422 IF (PRESENT(uniform_occupation)) uniform_occupation = mo_set%uniform_occupation
423 IF (PRESENT(kts)) kts = mo_set%kTS
424 IF (PRESENT(mu)) mu = mo_set%mu
425 IF (PRESENT(flexible_electron_count)) flexible_electron_count = mo_set%flexible_electron_count
426
427 END SUBROUTINE get_mo_set
428
429! **************************************************************************************************
430!> \brief Set the components of a MO set data structure.
431!> \param mo_set ...
432!> \param maxocc ...
433!> \param homo ...
434!> \param lfomo ...
435!> \param nao ...
436!> \param nelectron ...
437!> \param n_el_f ...
438!> \param nmo ...
439!> \param eigenvalues ...
440!> \param occupation_numbers ...
441!> \param uniform_occupation ...
442!> \param kTS ...
443!> \param mu ...
444!> \param flexible_electron_count ...
445!> \date 22.04.2002
446!> \author MK
447!> \version 1.0
448! **************************************************************************************************
449 SUBROUTINE set_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, &
450 eigenvalues, occupation_numbers, uniform_occupation, &
451 kTS, mu, flexible_electron_count)
452
453 TYPE(mo_set_type), INTENT(INOUT) :: mo_set
454 REAL(kind=dp), INTENT(IN), OPTIONAL :: maxocc
455 INTEGER, INTENT(IN), OPTIONAL :: homo, lfomo, nao, nelectron
456 REAL(kind=dp), INTENT(IN), OPTIONAL :: n_el_f
457 INTEGER, INTENT(IN), OPTIONAL :: nmo
458 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: eigenvalues, occupation_numbers
459 LOGICAL, INTENT(IN), OPTIONAL :: uniform_occupation
460 REAL(kind=dp), INTENT(IN), OPTIONAL :: kts, mu, flexible_electron_count
461
462 IF (PRESENT(maxocc)) mo_set%maxocc = maxocc
463 IF (PRESENT(homo)) mo_set%homo = homo
464 IF (PRESENT(lfomo)) mo_set%lfomo = lfomo
465 IF (PRESENT(nao)) mo_set%nao = nao
466 IF (PRESENT(nelectron)) mo_set%nelectron = nelectron
467 IF (PRESENT(n_el_f)) mo_set%n_el_f = n_el_f
468 IF (PRESENT(nmo)) mo_set%nmo = nmo
469 IF (PRESENT(eigenvalues)) THEN
470 IF (ASSOCIATED(mo_set%eigenvalues)) THEN
471 DEALLOCATE (mo_set%eigenvalues)
472 END IF
473 mo_set%eigenvalues => eigenvalues
474 END IF
475 IF (PRESENT(occupation_numbers)) THEN
476 IF (ASSOCIATED(mo_set%occupation_numbers)) THEN
477 DEALLOCATE (mo_set%occupation_numbers)
478 END IF
479 mo_set%occupation_numbers => occupation_numbers
480 END IF
481 IF (PRESENT(uniform_occupation)) mo_set%uniform_occupation = uniform_occupation
482 IF (PRESENT(kts)) mo_set%kTS = kts
483 IF (PRESENT(mu)) mo_set%mu = mu
484 IF (PRESENT(flexible_electron_count)) mo_set%flexible_electron_count = flexible_electron_count
485
486 END SUBROUTINE set_mo_set
487
488! **************************************************************************************************
489!> \brief Check if the set of MOs in mo_set specifed by the MO index range [first_mo,last_mo]
490!> an integer occupation within a tolerance.
491!> \param mo_set :: MO set for which the uniform occupation will be checked
492!> \param first_mo :: Index of first MO for the checked MO range
493!> \param last_mo :: Index of last MO for the checked MO range
494!> \param occupation :: Requested uniform MO occupation with the MO range
495!> \param tolerance :: Requested numerical tolerance for an integer occupation
496!> \return has_uniform_occupation :: boolean, true if an integer occupation is found otherwise false
497!> \par History
498!> 04.08.2021 Created (MK)
499!> \author Matthias Krack (MK)
500!> \version 1.0
501! **************************************************************************************************
502 FUNCTION has_uniform_occupation(mo_set, first_mo, last_mo, occupation, tolerance)
503
504 TYPE(mo_set_type), INTENT(IN) :: mo_set
505 INTEGER, INTENT(IN), OPTIONAL :: first_mo, last_mo
506 REAL(kind=dp), INTENT(IN), OPTIONAL :: occupation, tolerance
507 LOGICAL :: has_uniform_occupation
508
509 INTEGER :: my_first_mo, my_last_mo
510 REAL(kind=dp) :: my_occupation, my_tolerance
511
512 has_uniform_occupation = .false.
513
514 IF (PRESENT(first_mo)) THEN
515 cpassert(first_mo >= lbound(mo_set%eigenvalues, 1))
516 my_first_mo = first_mo
517 ELSE
518 my_first_mo = lbound(mo_set%eigenvalues, 1)
519 END IF
520
521 IF (PRESENT(last_mo)) THEN
522 cpassert(last_mo <= ubound(mo_set%eigenvalues, 1))
523 my_last_mo = last_mo
524 ELSE
525 my_last_mo = ubound(mo_set%eigenvalues, 1)
526 END IF
527
528 IF (PRESENT(occupation)) THEN
529 my_occupation = occupation
530 ELSE
531 my_occupation = mo_set%maxocc
532 END IF
533
534 IF (PRESENT(tolerance)) THEN
535 my_tolerance = tolerance
536 ELSE
537 my_tolerance = epsilon(0.0_dp)
538 END IF
539
540 has_uniform_occupation = all(abs(mo_set%occupation_numbers(my_first_mo:my_last_mo) - my_occupation) < my_tolerance)
541
542 END FUNCTION has_uniform_occupation
543
544END 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:120
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
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:220
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:205
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:375
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:185
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:1009
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
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:149
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:452
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:206
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:315
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:352
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:503
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:397
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:109
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:245
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_pool_types::cp_fm_pool_type
represent a pool of elements with the same structure
Definition cp_fm_pool_types.F:56
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:113
qs_mo_types::mo_set_p_type
Definition qs_mo_types.F:81
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46