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hairy_probes.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
8MODULE hairy_probes
9
10 USE atomic_kind_types, ONLY: atomic_kind_type,&
11 get_atomic_kind,&
12 get_atomic_kind_set
13 USE basis_set_types, ONLY: get_gto_basis_set,&
14 gto_basis_set_type
15 USE cp_control_types, ONLY: hairy_probes_type
16 USE cp_fm_types, ONLY: cp_fm_get_info,&
17 cp_fm_get_submatrix,&
18 cp_fm_type
19 USE kahan_sum, ONLY: accurate_sum
20 USE kinds, ONLY: dp
21 USE orbital_pointers, ONLY: nso
22 USE particle_types, ONLY: particle_type
23 USE qs_kind_types, ONLY: get_qs_kind,&
24 get_qs_kind_set,&
25 qs_kind_type
26#include "./base/base_uses.f90"
27
28 IMPLICIT NONE
29 PRIVATE
30
31 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'hairy_probes'
32
33 INTEGER, PARAMETER, PRIVATE :: BISECT_MAX_ITER = 400
34 PUBLIC :: probe_occupancy, probe_occupancy_kp, ao_boundaries
35
36CONTAINS
37
38!**************************************************************************************
39!> \brief subroutine to calculate occupation number and 'Fermi' level using the
40!> \brief HAIR PROBE approach; gamma point calculation.
41!> \param occ occupation numbers
42!> \param fermi fermi level
43!> \param kTS entropic energy contribution
44!> \param energies MOs eigenvalues
45!> \param coeff MOs coefficient
46!> \param maxocc maximum allowed occupation number of an MO (1 or 2)
47!> \param probe hairy probe
48!> \param N number of electrons
49! **************************************************************************************************
50
51 SUBROUTINE probe_occupancy(occ, fermi, kTS, energies, coeff, maxocc, probe, N)
52
53 !i/o variables and arrays
54 REAL(kind=dp), INTENT(out) :: occ(:), fermi, kts
55 REAL(kind=dp), INTENT(IN) :: energies(:)
56 TYPE(cp_fm_type), INTENT(IN), POINTER :: coeff
57 REAL(kind=dp), INTENT(IN) :: maxocc
58 TYPE(hairy_probes_type), INTENT(INOUT) :: probe(:)
59 REAL(kind=dp), INTENT(IN) :: n
60
61 REAL(kind=dp), PARAMETER :: epsocc = 1.0e-12_dp
62
63 INTEGER :: iter, ncol_global, nrow_global
64 REAL(kind=dp) :: de, delta_fermi, fermi_fit, fermi_half, &
65 fermi_max, fermi_min, h, n_fit, &
66 n_half, n_max, n_min, n_now, y0, y1, y2
67 REAL(kind=dp), ALLOCATABLE :: smatrix_squared(:, :)
68 REAL(kind=dp), POINTER :: smatrix(:, :)
69
70!subroutine variables and arrays
71!smatrix: Spherical MOs matrix
72!squared Spherical MOs matrix
73
74 CALL cp_fm_get_info(coeff, &
75 nrow_global=nrow_global, &
76 ncol_global=ncol_global)
77 ALLOCATE (smatrix(nrow_global, ncol_global))
78 CALL cp_fm_get_submatrix(coeff, smatrix)
79
80 ALLOCATE (smatrix_squared(nrow_global, ncol_global))
81 smatrix_squared(:, :) = smatrix(:, :)**2.0d0
82
83!**************************************************************************************
84!1)calculate Fermi energy using the hairy probe formula
85!**************************************************************************************
86 de = probe(1)%T*log((1.0_dp - epsocc)/epsocc)
87 de = max(de, 0.5_dp)
88 fermi_max = maxval(probe%mu) + de
89 fermi_min = minval(probe%mu) - de
90
91 CALL hp_occupancy(probe=probe, matrix=smatrix_squared, energies=energies, &
92 maxocc=maxocc, fermi=fermi_max, occupancy=occ, kts=kts)
93 n_max = accurate_sum(occ)
94
95 CALL hp_occupancy(probe=probe, matrix=smatrix_squared, energies=energies, &
96 maxocc=maxocc, fermi=fermi_min, occupancy=occ, kts=kts)
97 n_min = accurate_sum(occ)
98
99 iter = 0
100 DO WHILE (abs(n_max - n_min) > n*epsocc)
101 iter = iter + 1
102
103 fermi_half = (fermi_max + fermi_min)/2.0_dp
104 CALL hp_occupancy(probe=probe, matrix=smatrix_squared, energies=energies, &
105 maxocc=maxocc, fermi=fermi_half, occupancy=occ, kts=kts)
106 n_half = accurate_sum(occ)
107
108 h = fermi_half - fermi_min
109 IF (h > n*epsocc*100) THEN
110 y0 = n_min - n
111 y1 = n_half - n
112 y2 = n_max - n
113
114 CALL three_point_zero(y0, y1, y2, h, delta_fermi)
115 fermi_fit = fermi_min + delta_fermi
116
117 CALL hp_occupancy(probe=probe, matrix=smatrix_squared, energies=energies, &
118 maxocc=maxocc, fermi=fermi_fit, occupancy=occ, kts=kts)
119 n_fit = accurate_sum(occ)
120 END IF
121
122 !define 1st bracked using fermi_half
123 IF (n_half < n) THEN
124 fermi_min = fermi_half
125 n_min = n_half
126 ELSE IF (n_half > n) THEN
127 fermi_max = fermi_half
128 n_max = n_half
129 ELSE
130 fermi_min = fermi_half
131 n_min = n_half
132 fermi_max = fermi_half
133 n_max = n_half
134 h = 0.0d0
135 END IF
136
137 !define 2nd bracker using fermi_fit
138 IF (h > n*epsocc*100) THEN
139 IF (fermi_fit >= fermi_min .AND. fermi_fit <= fermi_max) THEN
140 IF (n_fit < n) THEN
141 fermi_min = fermi_fit
142 n_min = n_fit
143 ELSE IF (n_fit > n) THEN
144 fermi_max = fermi_fit
145 n_max = n_fit
146 END IF
147 END IF
148 END IF
149
150 IF (abs(n_max - n) < n*epsocc) THEN
151 fermi = fermi_max
152 EXIT
153 ELSE IF (abs(n_min - n) < n*epsocc) THEN
154 fermi = fermi_min
155 EXIT
156 END IF
157
158 IF (iter > bisect_max_iter) THEN
159 cpwarn("Maximum number of iterations reached while finding the Fermi energy")
160 EXIT
161 END IF
162 END DO
163
164!**************************************************************************************
165!2)calculate occupation numbers according to hairy probe formula
166!**************************************************************************************
167 occ(:) = 0.0_dp
168 n_now = 0.0_dp
169 CALL hp_occupancy(probe=probe, matrix=smatrix_squared, energies=energies, &
170 maxocc=maxocc, fermi=fermi, occupancy=occ, kts=kts)
171 n_now = accurate_sum(occ)
172
173 IF (abs(n_now - n) > n*epsocc) cpwarn("Total number of electrons is not accurate - HP")
174
175 DEALLOCATE (smatrix, smatrix_squared)
176
177 END SUBROUTINE probe_occupancy
178
179!**************************************************************************************
180!> \brief subroutine to calculate occupation number and 'Fermi' level using the
181!> \brief HAIR PROBE approach; kpoints calculation.
182!> \param occ occupation numbers
183!> \param fermi fermi level
184!> \param kTS entropic energy contribution
185!> \param energies eigenvalues
186!> \param rcoeff ...
187!> \param icoeff ...
188!> \param maxocc maximum allowed occupation number of an MO (1 or 2)
189!> \param probe hairy probe
190!> \param N number of electrons
191!> \param wk weight of kpoints
192! **************************************************************************************************
193 SUBROUTINE probe_occupancy_kp(occ, fermi, kTS, energies, rcoeff, icoeff, maxocc, probe, N, wk)
194
195 REAL(kind=dp), INTENT(OUT) :: occ(:, :, :), fermi, kts
196 REAL(kind=dp), INTENT(IN) :: energies(:, :, :), rcoeff(:, :, :, :), &
197 icoeff(:, :, :, :), maxocc
198 TYPE(hairy_probes_type), INTENT(IN) :: probe(:)
199 REAL(kind=dp), INTENT(IN) :: n, wk(:)
200
201 CHARACTER(LEN=*), PARAMETER :: routinen = 'probe_occupancy_kp'
202 REAL(kind=dp), PARAMETER :: epsocc = 1.0e-12_dp
203
204 INTEGER :: handle, ikp, ispin, iter, nao, nkp, nmo, &
205 nspin
206 REAL(kind=dp) :: de, delta_fermi, fermi_fit, fermi_half, &
207 fermi_max, fermi_min, h, kts_kp, &
208 n_fit, n_half, n_max, n_min, n_now, &
209 y0, y1, y2
210 REAL(kind=dp), ALLOCATABLE :: coeff_squared(:, :, :, :)
211
212 CALL timeset(routinen, handle)
213
214!**************************************************************************************
215!1)calculate Fermi energy using the hairy probe formula
216!**************************************************************************************
217 nao = SIZE(rcoeff, 1)
218 nmo = SIZE(rcoeff, 2)
219 nkp = SIZE(rcoeff, 3)
220 nspin = SIZE(rcoeff, 4)
221
222 ALLOCATE (coeff_squared(nao, nmo, nkp, nspin))
223 coeff_squared(:, :, :, :) = rcoeff(:, :, :, :)**2.0d0 + icoeff(:, :, :, :)**2.0d0
224
225 occ(:, :, :) = 0.0_dp
226
227 !define initial brackets
228 de = probe(1)%T*log((1.0_dp - epsocc)/epsocc)
229 de = max(de, 0.5_dp)
230 fermi_max = maxval(probe%mu) + de
231 fermi_min = minval(probe%mu) - de
232
233 n_max = 0.0_dp
234 kts = 0.0_dp
235 !***HP loop
236 DO ispin = 1, nspin
237 DO ikp = 1, nkp
238 CALL hp_occupancy(probe, coeff_squared(:, :, ikp, ispin), energies(:, ikp, ispin), &
239 maxocc, fermi_max, occ(:, ikp, ispin), kts_kp)
240
241 kts = kts + kts_kp*wk(ikp) !entropic contribution
242 n_max = n_max + accurate_sum(occ(1:nmo, ikp, ispin))*wk(ikp)
243 END DO
244 END DO
245 !***HP loop
246
247 n_min = 0.0_dp
248 kts = 0.0_dp
249 !***HP loop
250 DO ispin = 1, nspin
251 DO ikp = 1, nkp
252 CALL hp_occupancy(probe, coeff_squared(:, :, ikp, ispin), energies(:, ikp, ispin), &
253 maxocc, fermi_min, occ(:, ikp, ispin), kts_kp)
254
255 kts = kts + kts_kp*wk(ikp) !entropic contribution
256 n_min = n_min + accurate_sum(occ(1:nmo, ikp, ispin))*wk(ikp)
257 END DO
258 END DO
259 !***HP loop
260
261 iter = 0
262 DO WHILE (abs(n_max - n_min) > n*epsocc)
263 iter = iter + 1
264 fermi_half = (fermi_max + fermi_min)/2.0_dp
265 n_half = 0.0_dp
266 kts = 0.0_dp
267 !***HP loop
268 DO ispin = 1, nspin
269 DO ikp = 1, nkp
270 CALL hp_occupancy(probe, coeff_squared(:, :, ikp, ispin), energies(:, ikp, ispin), &
271 maxocc, fermi_half, occ(:, ikp, ispin), kts_kp)
272
273 kts = kts + kts_kp*wk(ikp) !entropic contribution
274 n_half = n_half + accurate_sum(occ(1:nmo, ikp, ispin))*wk(ikp)
275 END DO
276 END DO
277 !***HP loop
278
279 h = fermi_half - fermi_min
280 IF (h > n*epsocc*100) THEN
281 y0 = n_min - n
282 y1 = n_half - n
283 y2 = n_max - n
284
285 CALL three_point_zero(y0, y1, y2, h, delta_fermi)
286 fermi_fit = fermi_min + delta_fermi
287 n_fit = 0.0_dp
288 kts = 0.0_dp
289
290 !***HP loop
291 DO ispin = 1, nspin
292 DO ikp = 1, nkp
293 CALL hp_occupancy(probe, coeff_squared(:, :, ikp, ispin), energies(:, ikp, ispin), &
294 maxocc, fermi_fit, occ(:, ikp, ispin), kts_kp)
295
296 kts = kts + kts_kp*wk(ikp) !entropic contribution
297 n_fit = n_fit + accurate_sum(occ(1:nmo, ikp, ispin))*wk(ikp)
298 END DO
299 END DO
300 !***HP loop
301
302 END IF
303
304 !define 1st bracked using fermi_half
305 IF (n_half < n) THEN
306 fermi_min = fermi_half
307 n_min = n_half
308 ELSE IF (n_half > n) THEN
309 fermi_max = fermi_half
310 n_max = n_half
311 ELSE
312 fermi_min = fermi_half
313 n_min = n_half
314 fermi_max = fermi_half
315 n_max = n_half
316 h = 0.0d0
317 END IF
318
319 !define 2nd bracker using fermi_fit
320 IF (h > n*epsocc*100) THEN
321 IF (fermi_fit >= fermi_min .AND. fermi_fit <= fermi_max) THEN
322 IF (n_fit < n) THEN
323 fermi_min = fermi_fit
324 n_min = n_fit
325 ELSE IF (n_fit > n) THEN
326 fermi_max = fermi_fit
327 n_max = n_fit
328 END IF
329 END IF
330 END IF
331
332 IF (abs(n_max - n) < n*epsocc) THEN
333 fermi = fermi_max
334 EXIT
335 ELSE IF (abs(n_min - n) < n*epsocc) THEN
336 fermi = fermi_min
337 EXIT
338 END IF
339
340 IF (iter > bisect_max_iter) THEN
341 cpwarn("Maximum number of iterations reached while finding the Fermi energy")
342 EXIT
343 END IF
344 END DO
345
346!**************************************************************************************
347!3)calculate occupation numbers using the hairy probe formula
348!**************************************************************************************
349 n_now = 0.0_dp
350 kts = 0.0_dp
351
352 !***HP loop
353 DO ispin = 1, nspin
354 DO ikp = 1, nkp
355 CALL hp_occupancy(probe, coeff_squared(:, :, ikp, ispin), energies(:, ikp, ispin), &
356 maxocc, fermi, occ(:, ikp, ispin), kts_kp)
357
358 kts = kts + kts_kp*wk(ikp) !entropic contribution
359 n_now = n_now + accurate_sum(occ(1:nmo, ikp, ispin))*wk(ikp)
360 END DO
361 END DO
362 !***HP loop
363
364 DEALLOCATE (coeff_squared)
365
366 CALL timestop(handle)
367 END SUBROUTINE probe_occupancy_kp
368
369!**************************************************************************************
370!
371!
372!
373!**************************************************************************************
374! **************************************************************************************************
375!> \brief ...
376!> \param probe ...
377!> \param matrix ...
378!> \param energies ...
379!> \param maxocc ...
380!> \param fermi ...
381!> \param occupancy ...
382!> \param kTS ...
383! **************************************************************************************************
384 SUBROUTINE hp_occupancy(probe, matrix, energies, maxocc, fermi, occupancy, kTS)
385
386 TYPE(hairy_probes_type), INTENT(IN) :: probe(:)
387 REAL(kind=dp), INTENT(IN) :: matrix(:, :), energies(:), maxocc, fermi
388 REAL(kind=dp), INTENT(OUT) :: occupancy(:), kts
389
390 INTEGER :: imo, ip, nmo, np
391 REAL(kind=dp) :: alpha, c, f, fermi_fun, fermi_fun_sol, &
392 mu, s, sum_coeff, sum_coeff_sol, &
393 sum_fermi_fun, sum_fermi_fun_sol
394
395!squared coefficient matrix
396
397 nmo = SIZE(matrix, 2)
398 np = SIZE(probe)
399 kts = 0.0_dp
400 alpha = 1.0_dp
401 ! kTS is the entropic contribution to the electronic energy
402
403 mos2: DO imo = 1, nmo
404
405 sum_fermi_fun = 0.0_dp
406 sum_coeff = 0.0_dp
407
408 sum_fermi_fun_sol = 0.0_dp
409 sum_coeff_sol = 0.0_dp
410 fermi_fun_sol = 0.0_dp
411
412 probes2: DO ip = 1, np
413 IF (probe(ip)%alpha < 1.0_dp) THEN
414 alpha = probe(ip)%alpha
415 !fermi distribution, solution probes
416 CALL fermi_distribution(energies(imo), fermi, probe(ip)%T, fermi_fun_sol)
417 !sum of coefficients, solution probes
418 sum_coeff_sol = sum_coeff_sol + sum(matrix(probe(ip)%first_ao:probe(ip)%last_ao, imo))
419 ELSE
420 c = sum(matrix(probe(ip)%first_ao:probe(ip)%last_ao, imo))
421 !bias probes
422 mu = fermi - probe(ip)%mu
423 !fermi distribution, main probes
424 CALL fermi_distribution(energies(imo), mu, probe(ip)%T, fermi_fun)
425 !sum fermi distribution * coefficients
426 sum_fermi_fun = sum_fermi_fun + (fermi_fun*c)
427 !sum cofficients
428 sum_coeff = sum_coeff + c
429 END IF
430 END DO probes2
431
432 sum_fermi_fun_sol = alpha*fermi_fun_sol*sum_coeff_sol
433 sum_coeff_sol = alpha*sum_coeff_sol
434 f = (sum_fermi_fun_sol + sum_fermi_fun)/(sum_coeff_sol + sum_coeff)
435 occupancy(imo) = f*maxocc
436
437 !entropy kTS= kT*[f ln f + (1-f) ln (1-f)]
438 IF (f == 0.0d0 .OR. f == 1.0d0) THEN
439 s = 0.0d0
440 ELSE
441 s = f*log(f) + (1.0d0 - f)*log(1.0d0 - f)
442 END IF
443 kts = kts + probe(np)%T*maxocc*s
444 END DO mos2
445
446 END SUBROUTINE hp_occupancy
447
448!**************************************************************************************
449!
450!
451!
452!**************************************************************************************
453! **************************************************************************************************
454!> \brief ...
455!> \param probe ...
456!> \param atomic_kind_set ...
457!> \param qs_kind_set ...
458!> \param particle_set ...
459!> \param nAO ...
460! **************************************************************************************************
461 SUBROUTINE ao_boundaries(probe, atomic_kind_set, qs_kind_set, particle_set, nAO)
462
463 TYPE(hairy_probes_type), INTENT(INOUT) :: probe
464 TYPE(atomic_kind_type), INTENT(IN), POINTER :: atomic_kind_set(:)
465 TYPE(qs_kind_type), INTENT(IN), POINTER :: qs_kind_set(:)
466 TYPE(particle_type), INTENT(IN), POINTER :: particle_set(:)
467 INTEGER, INTENT(IN) :: nao
468
469 INTEGER :: iatom, ii, ikind, iset, isgf, ishell, &
470 lshell, natom, nset, nsgf, p_atom
471 INTEGER, DIMENSION(:), POINTER :: nshell
472 INTEGER, DIMENSION(:, :), POINTER :: l
473 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
474
475!from get_atomic_kind_set
476!from get_atomic_kind
477!from get_qs_kind_set
478!subroutine variables and arrays
479!from get_qs_kind
480!from get_gto_basis_set
481!from get_gto_basis_set
482!from get_gto_basis_set
483
484 !get sets from different modules:
485 CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, natom=natom)
486 CALL get_qs_kind_set(qs_kind_set=qs_kind_set, nsgf=nsgf) !indexes for orbital symbols
487
488 !get iAO boundaries:
489 p_atom = SIZE(probe%atom_ids)
490 probe%first_ao = nsgf !nAO
491 probe%last_ao = 1
492 isgf = 0
493
494 atoms: DO iatom = 1, natom
495 NULLIFY (orb_basis_set)
496 !1) iatom is used to find the correct atom kind and its index (ikind) is the particle set
497 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
498
499 !2) ikind is used to find the basis set associate to that atomic kind
500 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
501
502 !3) orb_basis_set is used to get the gto basis set variables
503 IF (ASSOCIATED(orb_basis_set)) THEN
504 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
505 nset=nset, nshell=nshell, l=l) !? ,cgf_symbol=bcgf_symbol )
506 END IF
507
508 !4) get iAO boundaries
509 sets: DO iset = 1, nset
510
511 shells: DO ishell = 1, nshell(iset)
512 lshell = l(ishell, iset)
513
514 isgf = isgf + nso(lshell)
515
516 boundaries: DO ii = 1, p_atom
517 IF (iatom /= probe%atom_ids(ii)) THEN
518 cycle boundaries
519 ELSE
520 !defines iAO boundaries***********
521 probe%first_ao = min(probe%first_ao, isgf)
522 probe%last_ao = max(probe%last_ao, isgf)
523 END IF
524 END DO boundaries
525
526 END DO shells
527 END DO sets
528 END DO atoms
529
530 IF (isgf /= nao) cpwarn("row count does not correspond to nAO, number of rows in mo_coeff")
531
532 END SUBROUTINE ao_boundaries
533
534!*******************************************************************************************************
535!*******************************************************************************************************
536
537! **************************************************************************************************
538!> \brief ...
539!> \param E ...
540!> \param pot ...
541!> \param temp ...
542!> \param f_p ...
543! **************************************************************************************************
544 SUBROUTINE fermi_distribution(E, pot, temp, f_p)
545
546 REAL(kind=dp), INTENT(IN) :: e, pot, temp
547 REAL(kind=dp), INTENT(OUT) :: f_p
548
549 REAL(kind=dp) :: arg, exponential, exponential_plus_1, f, &
550 one_minus_f
551
552 ! have the result of exp go to zero instead of overflowing
553 IF (e > pot) THEN
554 arg = -(e - pot)/temp
555 ! exponential is smaller than 1
556 exponential = exp(arg)
557 exponential_plus_1 = exponential + 1.0_dp
558
559 one_minus_f = exponential/exponential_plus_1
560 f = 1.0_dp/exponential_plus_1
561 f_p = one_minus_f
562 ELSE
563 arg = (e - pot)/temp
564 ! exponential is smaller than 1
565 exponential = exp(arg)
566 exponential_plus_1 = exponential + 1.0_dp
567
568 f = 1.0_dp/exponential_plus_1
569 one_minus_f = exponential/exponential_plus_1
570 f_p = f
571 END IF
572
573 END SUBROUTINE fermi_distribution
574
575!*******************************************************************************************************
576!*******************************************************************************************************
577! **************************************************************************************************
578!> \brief ...
579!> \param y0 ...
580!> \param y1 ...
581!> \param y2 ...
582!> \param h ...
583!> \param delta ...
584! **************************************************************************************************
585 SUBROUTINE three_point_zero(y0, y1, y2, h, delta)
586
587 REAL(kind=dp), INTENT(IN) :: y0, y1, y2, h
588 REAL(kind=dp), INTENT(OUT) :: delta
589
590 REAL(kind=dp) :: a, b, c, d, u0
591
592 a = (y2 - 2.0_dp*y1 + y0)/(2.0_dp*h*h)
593 b = (4.0_dp*y1 - 3.0_dp*y0 - y2)/(2.0_dp*h)
594 c = y0
595
596 IF (abs(a) < 1.0e-15_dp) THEN
597 delta = 0.0_dp
598 RETURN
599 END IF
600
601 d = sqrt(b*b - 4.0_dp*a*c)
602
603 u0 = (-b + d)/(2.0_dp*a)
604
605 IF (u0 >= 0.0_dp .AND. u0 <= 2.0_dp*h) THEN
606 delta = u0
607 !RETURN
608 ELSE
609 u0 = (-b - d)/(2.0_dp*a)
610 IF (u0 >= 0.0_dp .AND. u0 <= 2.0_dp*h) THEN
611 delta = u0
612 !RETURN
613 ELSE
614 IF (y1 < 0.0_dp) delta = 2.0_dp*h
615 IF (y1 >= 0.0_dp) delta = 0.0_dp
616 END IF
617 END IF
618
619 END SUBROUTINE three_point_zero
620
621END MODULE hairy_probes
kahan_sum::accurate_sum
Definition kahan_sum.F:41
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition atomic_kind_types.F:223
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
basis_set_types
Definition basis_set_types.F:15
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum)
...
Definition basis_set_types.F:631
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_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:1064
cp_fm_types::cp_fm_get_submatrix
subroutine, public cp_fm_get_submatrix(fm, target_m, start_row, start_col, n_rows, n_cols, transpose)
gets a submatrix of a full matrix op(target_m)(1:n_rows,1:n_cols) =fm(start_row:start_row+n_rows,...
Definition cp_fm_types.F:949
hairy_probes
Definition hairy_probes.F:8
hairy_probes::ao_boundaries
subroutine, public ao_boundaries(probe, atomic_kind_set, qs_kind_set, particle_set, nao)
...
Definition hairy_probes.F:462
hairy_probes::probe_occupancy_kp
subroutine, public probe_occupancy_kp(occ, fermi, kts, energies, rcoeff, icoeff, maxocc, probe, n, wk)
subroutine to calculate occupation number and 'Fermi' level using the
Definition hairy_probes.F:194
hairy_probes::probe_occupancy
subroutine, public probe_occupancy(occ, fermi, kts, energies, coeff, maxocc, probe, n)
subroutine to calculate occupation number and 'Fermi' level using the
Definition hairy_probes.F:52
kahan_sum
sums arrays of real/complex numbers with much reduced round-off as compared to a naive implementation...
Definition kahan_sum.F:29
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::nso
integer, dimension(:), allocatable, public nso
Definition orbital_pointers.F:42
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
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_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:913
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_control_types::hairy_probes_type
Definition cp_control_types.F:45
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
particle_types::particle_type
Definition particle_types.F:35
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177