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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_set_all,&
36 cp_fm_to_fm,&
37 cp_fm_type
38 USE kinds, ONLY: dp
39#include "./base/base_uses.f90"
40
41 IMPLICIT NONE
42
43 PRIVATE
44
45 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_mo_types'
46
47 TYPE mo_set_type
48 ! The actual MO coefficients as a matrix
49 TYPE(cp_fm_type), POINTER :: mo_coeff => null()
50 TYPE(dbcsr_type), POINTER :: mo_coeff_b => null()
51 ! we are using the dbcsr mo_coeff_b
52 LOGICAL :: use_mo_coeff_b = .false.
53 ! Number of molecular orbitals (# cols in mo_coeff)
54 INTEGER :: nmo = -1
55 ! Number of atomic orbitals (# rows in mo_coeff)
56 INTEGER :: nao = -1
57 ! MO occupation numbers and MO eigenvalues (if eigenstates)
58 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues => null(), &
59 occupation_numbers => null()
60 ! Maximum allowed occupation number of an MO, i.e.
61 ! 1 for spin unrestricted (polarized) and 2 for spin restricted
62 REAL(kind=dp) :: maxocc = -1
63 ! Number of electrons (taking occupations into account)
64 INTEGER :: nelectron = -1
65 REAL(kind=dp) :: n_el_f = -1.0_dp
66 ! Highest orbital with non-zero occupation
67 INTEGER :: homo = -1
68 ! lowest non maxocc occupied orbital (e.g. fractional or zero)
69 INTEGER :: lfomo = -1
70 ! True, if all allocated MOs have the same occupation number.
71 ! This is not the case for fractional occupations or for added MOs
72 ! with zero occupation.
73 LOGICAL :: uniform_occupation = .false.
74 ! The entropic energy contribution
75 REAL(kind=dp) :: kts = -1.0_dp
76 ! Fermi energy level
77 REAL(kind=dp) :: mu = 0.0_dp
78 ! Threshold value for multiplicity change
79 REAL(kind=dp) :: flexible_electron_count = -1.0_dp
80 END TYPE mo_set_type
81
82 TYPE mo_set_p_type
83 TYPE(mo_set_type), POINTER :: mo_set => null()
84 END TYPE mo_set_p_type
85
86 PUBLIC :: mo_set_p_type, &
87 mo_set_type
88
89 PUBLIC :: allocate_mo_set, &
90 deallocate_mo_set, &
91 duplicate_mo_set, &
92 get_mo_set, &
93 has_uniform_occupation, &
94 init_mo_set, &
95 mo_set_restrict, &
96 reassign_allocated_mos, &
97 set_mo_set
98
99CONTAINS
100
101! **************************************************************************************************
102!> \brief reassign an already allocated mo_set
103!> \param mo_set_new ...
104!> \param mo_set_old ...
105!> \date 2019-05-16
106!> \par History
107!> \author Soumya Ghosh
108! **************************************************************************************************
109 SUBROUTINE reassign_allocated_mos(mo_set_new, mo_set_old)
110 TYPE(mo_set_type), INTENT(INOUT) :: mo_set_new, mo_set_old
111
112 INTEGER :: nmo
113
114 mo_set_new%maxocc = mo_set_old%maxocc
115 mo_set_new%nelectron = mo_set_old%nelectron
116 mo_set_new%n_el_f = mo_set_old%n_el_f
117 mo_set_new%nao = mo_set_old%nao
118 mo_set_new%nmo = mo_set_old%nmo
119 mo_set_new%homo = mo_set_old%homo
120 mo_set_new%lfomo = mo_set_old%lfomo
121 mo_set_new%uniform_occupation = mo_set_old%uniform_occupation
122 mo_set_new%kTS = mo_set_old%kTS
123 mo_set_new%mu = mo_set_old%mu
124 mo_set_new%flexible_electron_count = mo_set_old%flexible_electron_count
125
126 nmo = mo_set_new%nmo
127
128 CALL cp_fm_to_fm(mo_set_old%mo_coeff, mo_set_new%mo_coeff)
129
130 !IF (ASSOCIATED(mo_set_old%mo_coeff_b)) THEN
131 ! CALL dbcsr_copy(mo_set_new%mo_coeff_b, mo_set_old%mo_coeff_b)
132 !END IF
133 !mo_set_new%use_mo_coeff_b = mo_set_old%use_mo_coeff_b
134
135 mo_set_new%eigenvalues = mo_set_old%eigenvalues
136
137 mo_set_new%occupation_numbers = mo_set_old%occupation_numbers
138
139 END SUBROUTINE reassign_allocated_mos
140
141! **************************************************************************************************
142!> \brief allocate a new mo_set, and copy the old data
143!> \param mo_set_new ...
144!> \param mo_set_old ...
145!> \date 2009-7-19
146!> \par History
147!> \author Joost VandeVondele
148! **************************************************************************************************
149 SUBROUTINE duplicate_mo_set(mo_set_new, mo_set_old)
150 TYPE(mo_set_type), INTENT(OUT) :: mo_set_new
151 TYPE(mo_set_type), INTENT(IN) :: mo_set_old
152
153 INTEGER :: nmo
154
155 mo_set_new%maxocc = mo_set_old%maxocc
156 mo_set_new%nelectron = mo_set_old%nelectron
157 mo_set_new%n_el_f = mo_set_old%n_el_f
158 mo_set_new%nao = mo_set_old%nao
159 mo_set_new%nmo = mo_set_old%nmo
160 mo_set_new%homo = mo_set_old%homo
161 mo_set_new%lfomo = mo_set_old%lfomo
162 mo_set_new%uniform_occupation = mo_set_old%uniform_occupation
163 mo_set_new%kTS = mo_set_old%kTS
164 mo_set_new%mu = mo_set_old%mu
165 mo_set_new%flexible_electron_count = mo_set_old%flexible_electron_count
166
167 nmo = mo_set_new%nmo
168
169 NULLIFY (mo_set_new%mo_coeff)
170 ALLOCATE (mo_set_new%mo_coeff)
171 CALL cp_fm_create(mo_set_new%mo_coeff, mo_set_old%mo_coeff%matrix_struct)
172 CALL cp_fm_to_fm(mo_set_old%mo_coeff, mo_set_new%mo_coeff)
173
174 NULLIFY (mo_set_new%mo_coeff_b)
175 IF (ASSOCIATED(mo_set_old%mo_coeff_b)) THEN
176 CALL dbcsr_init_p(mo_set_new%mo_coeff_b)
177 CALL dbcsr_copy(mo_set_new%mo_coeff_b, mo_set_old%mo_coeff_b)
178 END IF
179 mo_set_new%use_mo_coeff_b = mo_set_old%use_mo_coeff_b
180
181 ALLOCATE (mo_set_new%eigenvalues(nmo))
182 mo_set_new%eigenvalues = mo_set_old%eigenvalues
183
184 ALLOCATE (mo_set_new%occupation_numbers(nmo))
185 mo_set_new%occupation_numbers = mo_set_old%occupation_numbers
186
187 END SUBROUTINE duplicate_mo_set
188
189! **************************************************************************************************
190!> \brief Allocates a mo set and partially initializes it (nao,nmo,nelectron,
191!> and flexible_electron_count are valid).
192!> For the full initialization you need to call init_mo_set
193!> \param mo_set the mo_set to allocate
194!> \param nao number of atom orbitals
195!> \param nmo number of molecular orbitals
196!> \param nelectron number of electrons
197!> \param n_el_f ...
198!> \param maxocc maximum occupation of an orbital (LDA: 2, LSD:1)
199!> \param flexible_electron_count the number of electrons can be changed
200!> \date 15.05.2001
201!> \par History
202!> 11.2002 splitted initialization in two phases [fawzi]
203!> \author Matthias Krack
204! **************************************************************************************************
205 SUBROUTINE allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, &
206 flexible_electron_count)
207
208 TYPE(mo_set_type), INTENT(INOUT) :: mo_set
209 INTEGER, INTENT(IN) :: nao, nmo, nelectron
210 REAL(kind=dp), INTENT(IN) :: n_el_f, maxocc, flexible_electron_count
211
212 mo_set%maxocc = maxocc
213 mo_set%nelectron = nelectron
214 mo_set%n_el_f = n_el_f
215 mo_set%nao = nao
216 mo_set%nmo = nmo
217 mo_set%homo = 0
218 mo_set%lfomo = 0
219 mo_set%uniform_occupation = .true.
220 mo_set%kTS = 0.0_dp
221 mo_set%mu = 0.0_dp
222 mo_set%flexible_electron_count = flexible_electron_count
223
224 NULLIFY (mo_set%eigenvalues)
225 NULLIFY (mo_set%occupation_numbers)
226 NULLIFY (mo_set%mo_coeff)
227 NULLIFY (mo_set%mo_coeff_b)
228 mo_set%use_mo_coeff_b = .false.
229
230 END SUBROUTINE allocate_mo_set
231
232! **************************************************************************************************
233!> \brief initializes an allocated mo_set.
234!> eigenvalues, mo_coeff, occupation_numbers are valid only
235!> after this call.
236!> \param mo_set the mo_set to initialize
237!> \param fm_pool a pool out which you initialize the mo_set
238!> \param fm_ref a reference matrix from which you initialize the mo_set
239!> \param fm_struct ...
240!> \param name ...
241!> \par History
242!> 11.2002 revamped [fawzi]
243!> \author Fawzi Mohamed
244! **************************************************************************************************
245 SUBROUTINE init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name)
246
247 TYPE(mo_set_type), INTENT(INOUT) :: mo_set
248 TYPE(cp_fm_pool_type), INTENT(IN), OPTIONAL :: fm_pool
249 TYPE(cp_fm_type), INTENT(IN), OPTIONAL :: fm_ref
250 TYPE(cp_fm_struct_type), OPTIONAL, POINTER :: fm_struct
251 CHARACTER(LEN=*), INTENT(in) :: name
252
253 INTEGER :: nao, nmo, nomo
254
255 cpassert(.NOT. ASSOCIATED(mo_set%eigenvalues))
256 cpassert(.NOT. ASSOCIATED(mo_set%occupation_numbers))
257 cpassert(.NOT. ASSOCIATED(mo_set%mo_coeff))
258
259 cpassert(PRESENT(fm_pool) .NEQV. (PRESENT(fm_ref) .NEQV. PRESENT(fm_struct)))
260 NULLIFY (mo_set%mo_coeff)
261 IF (PRESENT(fm_pool)) THEN
262 ALLOCATE (mo_set%mo_coeff)
263 CALL fm_pool_create_fm(fm_pool, mo_set%mo_coeff, name=name)
264 ELSE IF (PRESENT(fm_ref)) THEN
265 ALLOCATE (mo_set%mo_coeff)
266 CALL cp_fm_create(mo_set%mo_coeff, fm_ref%matrix_struct, name=name)
267 ELSE IF (PRESENT(fm_struct)) THEN
268 ALLOCATE (mo_set%mo_coeff)
269 cpassert(ASSOCIATED(fm_struct))
270 CALL cp_fm_create(mo_set%mo_coeff, fm_struct, name=name)
271 END IF
272 CALL cp_fm_set_all(mo_set%mo_coeff, 0.0_dp)
273 CALL cp_fm_get_info(mo_set%mo_coeff, nrow_global=nao, ncol_global=nmo)
274
275 cpassert(nao >= mo_set%nao)
276 cpassert(nmo >= mo_set%nmo)
277
278 ALLOCATE (mo_set%eigenvalues(nmo))
279 mo_set%eigenvalues(:) = 0.0_dp
280
281 ALLOCATE (mo_set%occupation_numbers(nmo))
282 ! Initialize MO occupations
283 mo_set%occupation_numbers(:) = 0.0_dp
284 ! Quick return, if no electrons are available
285 IF (mo_set%nelectron == 0) THEN
286 RETURN
287 END IF
288
289 IF (modulo(mo_set%nelectron, int(mo_set%maxocc)) == 0) THEN
290 nomo = nint(mo_set%nelectron/mo_set%maxocc)
291 mo_set%occupation_numbers(1:nomo) = mo_set%maxocc
292 ELSE
293 nomo = int(mo_set%nelectron/mo_set%maxocc) + 1
294 ! Initialize MO occupations
295 mo_set%occupation_numbers(1:nomo - 1) = mo_set%maxocc
296 mo_set%occupation_numbers(nomo) = mo_set%nelectron - (nomo - 1)*mo_set%maxocc
297 END IF
298
299 cpassert(nmo >= nomo)
300 cpassert((SIZE(mo_set%occupation_numbers) == nmo))
301
302 mo_set%homo = nomo
303 mo_set%lfomo = nomo + 1
304 mo_set%mu = mo_set%eigenvalues(nomo)
305
306 END SUBROUTINE init_mo_set
307
308! **************************************************************************************************
309!> \brief make the beta orbitals explicitly equal to the alpha orbitals
310!> effectively copying the orbital data
311!> \param mo_array ...
312!> \param convert_dbcsr ...
313!> \par History
314!> 10.2004 created [Joost VandeVondele]
315! **************************************************************************************************
316 SUBROUTINE mo_set_restrict(mo_array, convert_dbcsr)
317 TYPE(mo_set_type), DIMENSION(2), INTENT(IN) :: mo_array
318 LOGICAL, INTENT(in), OPTIONAL :: convert_dbcsr
319
320 CHARACTER(LEN=*), PARAMETER :: routinen = 'mo_set_restrict'
321
322 INTEGER :: handle
323 LOGICAL :: my_convert_dbcsr
324
325 CALL timeset(routinen, handle)
326
327 my_convert_dbcsr = .false.
328 IF (PRESENT(convert_dbcsr)) my_convert_dbcsr = convert_dbcsr
329
330 cpassert(mo_array(1)%nmo >= mo_array(2)%nmo)
331
332 ! first nmo_beta orbitals are copied from alpha to beta
333 IF (my_convert_dbcsr) THEN !fm->dbcsr
334 CALL dbcsr_copy_columns_hack(mo_array(2)%mo_coeff_b, mo_array(1)%mo_coeff_b, & !fm->dbcsr
335 mo_array(2)%nmo, 1, 1, & !fm->dbcsr
336 para_env=mo_array(1)%mo_coeff%matrix_struct%para_env, & !fm->dbcsr
337 blacs_env=mo_array(1)%mo_coeff%matrix_struct%context) !fm->dbcsr
338 ELSE !fm->dbcsr
339 CALL cp_fm_to_fm(mo_array(1)%mo_coeff, mo_array(2)%mo_coeff, mo_array(2)%nmo)
340 END IF
341
342 CALL timestop(handle)
343
344 END SUBROUTINE mo_set_restrict
345
346! **************************************************************************************************
347!> \brief Deallocate a wavefunction data structure.
348!> \param mo_set ...
349!> \date 15.05.2001
350!> \author MK
351!> \version 1.0
352! **************************************************************************************************
353 SUBROUTINE deallocate_mo_set(mo_set)
354
355 TYPE(mo_set_type), INTENT(INOUT) :: mo_set
356
357 IF (ASSOCIATED(mo_set%eigenvalues)) THEN
358 DEALLOCATE (mo_set%eigenvalues)
359 NULLIFY (mo_set%eigenvalues)
360 END IF
361 IF (ASSOCIATED(mo_set%occupation_numbers)) THEN
362 DEALLOCATE (mo_set%occupation_numbers)
363 NULLIFY (mo_set%occupation_numbers)
364 END IF
365 IF (ASSOCIATED(mo_set%mo_coeff)) THEN
366 CALL cp_fm_release(mo_set%mo_coeff)
367 DEALLOCATE (mo_set%mo_coeff)
368 NULLIFY (mo_set%mo_coeff)
369 END IF
370 IF (ASSOCIATED(mo_set%mo_coeff_b)) CALL dbcsr_release_p(mo_set%mo_coeff_b)
371
372 END SUBROUTINE deallocate_mo_set
373
374! **************************************************************************************************
375!> \brief Get the components of a MO set data structure.
376!> \param mo_set ...
377!> \param maxocc ...
378!> \param homo ...
379!> \param lfomo ...
380!> \param nao ...
381!> \param nelectron ...
382!> \param n_el_f ...
383!> \param nmo ...
384!> \param eigenvalues ...
385!> \param occupation_numbers ...
386!> \param mo_coeff ...
387!> \param mo_coeff_b ...
388!> \param uniform_occupation ...
389!> \param kTS ...
390!> \param mu ...
391!> \param flexible_electron_count ...
392!> \date 22.04.2002
393!> \author MK
394!> \version 1.0
395! **************************************************************************************************
396 SUBROUTINE get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, &
397 eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, &
398 uniform_occupation, kTS, mu, flexible_electron_count)
399
400 TYPE(mo_set_type), INTENT(IN) :: mo_set
401 REAL(kind=dp), INTENT(OUT), OPTIONAL :: maxocc
402 INTEGER, INTENT(OUT), OPTIONAL :: homo, lfomo, nao, nelectron
403 REAL(kind=dp), INTENT(OUT), OPTIONAL :: n_el_f
404 INTEGER, INTENT(OUT), OPTIONAL :: nmo
405 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: eigenvalues, occupation_numbers
406 TYPE(cp_fm_type), OPTIONAL, POINTER :: mo_coeff
407 TYPE(dbcsr_type), OPTIONAL, POINTER :: mo_coeff_b
408 LOGICAL, INTENT(OUT), OPTIONAL :: uniform_occupation
409 REAL(kind=dp), INTENT(OUT), OPTIONAL :: kts, mu, flexible_electron_count
410
411 IF (PRESENT(maxocc)) maxocc = mo_set%maxocc
412 IF (PRESENT(homo)) homo = mo_set%homo
413 IF (PRESENT(lfomo)) lfomo = mo_set%lfomo
414 IF (PRESENT(nao)) nao = mo_set%nao
415 IF (PRESENT(nelectron)) nelectron = mo_set%nelectron
416 IF (PRESENT(n_el_f)) n_el_f = mo_set%n_el_f
417 IF (PRESENT(nmo)) nmo = mo_set%nmo
418 IF (PRESENT(eigenvalues)) eigenvalues => mo_set%eigenvalues
419 IF (PRESENT(occupation_numbers)) THEN
420 occupation_numbers => mo_set%occupation_numbers
421 END IF
422 IF (PRESENT(mo_coeff)) mo_coeff => mo_set%mo_coeff
423 IF (PRESENT(mo_coeff_b)) mo_coeff_b => mo_set%mo_coeff_b
424 IF (PRESENT(uniform_occupation)) uniform_occupation = mo_set%uniform_occupation
425 IF (PRESENT(kts)) kts = mo_set%kTS
426 IF (PRESENT(mu)) mu = mo_set%mu
427 IF (PRESENT(flexible_electron_count)) flexible_electron_count = mo_set%flexible_electron_count
428
429 END SUBROUTINE get_mo_set
430
431! **************************************************************************************************
432!> \brief Set the components of a MO set data structure.
433!> \param mo_set ...
434!> \param maxocc ...
435!> \param homo ...
436!> \param lfomo ...
437!> \param nao ...
438!> \param nelectron ...
439!> \param n_el_f ...
440!> \param nmo ...
441!> \param eigenvalues ...
442!> \param occupation_numbers ...
443!> \param uniform_occupation ...
444!> \param kTS ...
445!> \param mu ...
446!> \param flexible_electron_count ...
447!> \date 22.04.2002
448!> \author MK
449!> \version 1.0
450! **************************************************************************************************
451 SUBROUTINE set_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, &
452 eigenvalues, occupation_numbers, uniform_occupation, &
453 kTS, mu, flexible_electron_count)
454
455 TYPE(mo_set_type), INTENT(INOUT) :: mo_set
456 REAL(kind=dp), INTENT(IN), OPTIONAL :: maxocc
457 INTEGER, INTENT(IN), OPTIONAL :: homo, lfomo, nao, nelectron
458 REAL(kind=dp), INTENT(IN), OPTIONAL :: n_el_f
459 INTEGER, INTENT(IN), OPTIONAL :: nmo
460 REAL(kind=dp), DIMENSION(:), OPTIONAL, POINTER :: eigenvalues, occupation_numbers
461 LOGICAL, INTENT(IN), OPTIONAL :: uniform_occupation
462 REAL(kind=dp), INTENT(IN), OPTIONAL :: kts, mu, flexible_electron_count
463
464 IF (PRESENT(maxocc)) mo_set%maxocc = maxocc
465 IF (PRESENT(homo)) mo_set%homo = homo
466 IF (PRESENT(lfomo)) mo_set%lfomo = lfomo
467 IF (PRESENT(nao)) mo_set%nao = nao
468 IF (PRESENT(nelectron)) mo_set%nelectron = nelectron
469 IF (PRESENT(n_el_f)) mo_set%n_el_f = n_el_f
470 IF (PRESENT(nmo)) mo_set%nmo = nmo
471 IF (PRESENT(eigenvalues)) THEN
472 IF (ASSOCIATED(mo_set%eigenvalues)) THEN
473 DEALLOCATE (mo_set%eigenvalues)
474 END IF
475 mo_set%eigenvalues => eigenvalues
476 END IF
477 IF (PRESENT(occupation_numbers)) THEN
478 IF (ASSOCIATED(mo_set%occupation_numbers)) THEN
479 DEALLOCATE (mo_set%occupation_numbers)
480 END IF
481 mo_set%occupation_numbers => occupation_numbers
482 END IF
483 IF (PRESENT(uniform_occupation)) mo_set%uniform_occupation = uniform_occupation
484 IF (PRESENT(kts)) mo_set%kTS = kts
485 IF (PRESENT(mu)) mo_set%mu = mu
486 IF (PRESENT(flexible_electron_count)) mo_set%flexible_electron_count = flexible_electron_count
487
488 END SUBROUTINE set_mo_set
489
490! **************************************************************************************************
491!> \brief Check if the set of MOs in mo_set specifed by the MO index range [first_mo,last_mo]
492!> an integer occupation within a tolerance.
493!> \param mo_set :: MO set for which the uniform occupation will be checked
494!> \param first_mo :: Index of first MO for the checked MO range
495!> \param last_mo :: Index of last MO for the checked MO range
496!> \param occupation :: Requested uniform MO occupation with the MO range
497!> \param tolerance :: Requested numerical tolerance for an integer occupation
498!> \return has_uniform_occupation :: boolean, true if an integer occupation is found otherwise false
499!> \par History
500!> 04.08.2021 Created (MK)
501!> \author Matthias Krack (MK)
502!> \version 1.0
503! **************************************************************************************************
504 FUNCTION has_uniform_occupation(mo_set, first_mo, last_mo, occupation, tolerance)
505
506 TYPE(mo_set_type), INTENT(IN) :: mo_set
507 INTEGER, INTENT(IN), OPTIONAL :: first_mo, last_mo
508 REAL(kind=dp), INTENT(IN), OPTIONAL :: occupation, tolerance
509 LOGICAL :: has_uniform_occupation
510
511 INTEGER :: my_first_mo, my_last_mo
512 REAL(kind=dp) :: my_occupation, my_tolerance
513
514 has_uniform_occupation = .false.
515
516 IF (PRESENT(first_mo)) THEN
517 cpassert(first_mo >= lbound(mo_set%eigenvalues, 1))
518 my_first_mo = first_mo
519 ELSE
520 my_first_mo = lbound(mo_set%eigenvalues, 1)
521 END IF
522
523 IF (PRESENT(last_mo)) THEN
524 cpassert(last_mo <= ubound(mo_set%eigenvalues, 1))
525 my_last_mo = last_mo
526 ELSE
527 my_last_mo = ubound(mo_set%eigenvalues, 1)
528 END IF
529
530 IF (PRESENT(occupation)) THEN
531 my_occupation = occupation
532 ELSE
533 my_occupation = mo_set%maxocc
534 END IF
535
536 IF (PRESENT(tolerance)) THEN
537 my_tolerance = tolerance
538 ELSE
539 my_tolerance = epsilon(0.0_dp)
540 END IF
541
542 has_uniform_occupation = all(abs(mo_set%occupation_numbers(my_first_mo:my_last_mo) - my_occupation) < my_tolerance)
543
544 END FUNCTION has_uniform_occupation
545
546END 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:89
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:84
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:370
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: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:1087
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
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:150
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:454
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::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:317
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::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:505
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::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:110
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
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: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:115
qs_mo_types::mo_set_p_type
Definition qs_mo_types.F:82
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47