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qs_harmonics_atom.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 qs_harmonics_atom
9
10 USE basis_set_types, ONLY: get_gto_basis_set,&
11 gto_basis_set_type
12 USE kinds, ONLY: dp
13 USE lebedev, ONLY: lebedev_grid
14 USE memory_utilities, ONLY: reallocate
15 USE orbital_pointers, ONLY: indco,&
16 indso,&
17 nco,&
18 ncoset,&
19 nso,&
20 nsoset
21 USE orbital_transformation_matrices, ONLY: orbtramat
22 USE spherical_harmonics, ONLY: dy_lm,&
23 y_lm
24#include "./base/base_uses.f90"
25
26 IMPLICIT NONE
27
28 PRIVATE
29
30 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_harmonics_atom'
31
32 TYPE harmonics_atom_type
33 INTEGER :: max_s_harm = -1, llmax = -1, &
34 max_iso_not0 = -1, &
35 dmax_iso_not0 = -1, &
36 damax_iso_not0 = -1, &
37 ngrid = -1
38 REAL(dp), DIMENSION(:, :), POINTER :: a => null(), slm => null()
39 REAL(dp), DIMENSION(:, :, :), POINTER :: dslm => null(), dslm_dxyz => null()
40 REAL(dp), DIMENSION(:, :, :), POINTER :: my_cg => null()
41 REAL(dp), DIMENSION(:, :, :, :), POINTER :: my_cg_dxyz => null()
42 REAL(dp), DIMENSION(:, :, :, :), POINTER :: my_cg_dxyz_asym => null()
43 REAL(dp), DIMENSION(:), POINTER :: slm_int => null()
44
45 END TYPE harmonics_atom_type
46
47 PUBLIC :: allocate_harmonics_atom, &
48 create_harmonics_atom, &
49 deallocate_harmonics_atom, &
50 get_none0_cg_list
51
52 PUBLIC :: harmonics_atom_type, get_maxl_cg
53
54 INTERFACE get_none0_cg_list
55 MODULE PROCEDURE get_none0_cg_list3, get_none0_cg_list4
56 END INTERFACE
57
58CONTAINS
59
60! **************************************************************************************************
61!> \brief Allocate a spherical harmonics set for the atom grid.
62!> \param harmonics ...
63!> \version 1.0
64! **************************************************************************************************
65 SUBROUTINE allocate_harmonics_atom(harmonics)
66
67 TYPE(harmonics_atom_type), POINTER :: harmonics
68
69 IF (ASSOCIATED(harmonics)) CALL deallocate_harmonics_atom(harmonics)
70
71 ALLOCATE (harmonics)
72
73 harmonics%max_s_harm = 0
74 harmonics%llmax = 0
75 harmonics%max_iso_not0 = 0
76 harmonics%dmax_iso_not0 = 0
77 harmonics%damax_iso_not0 = 0
78 harmonics%ngrid = 0
79
80 NULLIFY (harmonics%slm)
81 NULLIFY (harmonics%dslm)
82 NULLIFY (harmonics%dslm_dxyz)
83 NULLIFY (harmonics%slm_int)
84 NULLIFY (harmonics%my_CG)
85 NULLIFY (harmonics%my_CG_dxyz)
86 NULLIFY (harmonics%my_CG_dxyz_asym)
87 NULLIFY (harmonics%a)
88
89 END SUBROUTINE allocate_harmonics_atom
90
91! **************************************************************************************************
92!> \brief Deallocate the spherical harmonics set for the atom grid.
93!> \param harmonics ...
94!> \version 1.0
95! **************************************************************************************************
96 SUBROUTINE deallocate_harmonics_atom(harmonics)
97
98 TYPE(harmonics_atom_type), POINTER :: harmonics
99
100 IF (ASSOCIATED(harmonics)) THEN
101
102 IF (ASSOCIATED(harmonics%slm)) THEN
103 DEALLOCATE (harmonics%slm)
104 END IF
105
106 IF (ASSOCIATED(harmonics%dslm)) THEN
107 DEALLOCATE (harmonics%dslm)
108 END IF
109
110 IF (ASSOCIATED(harmonics%dslm_dxyz)) THEN
111 DEALLOCATE (harmonics%dslm_dxyz)
112 END IF
113
114 IF (ASSOCIATED(harmonics%slm_int)) THEN
115 DEALLOCATE (harmonics%slm_int)
116 END IF
117
118 IF (ASSOCIATED(harmonics%my_CG)) THEN
119 DEALLOCATE (harmonics%my_CG)
120 END IF
121
122 IF (ASSOCIATED(harmonics%my_CG_dxyz)) THEN
123 DEALLOCATE (harmonics%my_CG_dxyz)
124 END IF
125
126 IF (ASSOCIATED(harmonics%my_CG_dxyz_asym)) THEN
127 DEALLOCATE (harmonics%my_CG_dxyz_asym)
128 END IF
129
130 IF (ASSOCIATED(harmonics%a)) THEN
131 DEALLOCATE (harmonics%a)
132 END IF
133
134 DEALLOCATE (harmonics)
135 ELSE
136 CALL cp_abort(__location__, &
137 "The pointer harmonics is not associated and "// &
138 "cannot be deallocated")
139 END IF
140
141 END SUBROUTINE deallocate_harmonics_atom
142
143! **************************************************************************************************
144!> \brief ...
145!> \param harmonics ...
146!> \param my_CG ...
147!> \param na ...
148!> \param llmax ...
149!> \param maxs ...
150!> \param max_s_harm ...
151!> \param ll ...
152!> \param wa ...
153!> \param azi ...
154!> \param pol ...
155!> \note Slight refactoring + OMP parallelized (03.2020 A. Bussy)
156! **************************************************************************************************
157 SUBROUTINE create_harmonics_atom(harmonics, my_CG, na, llmax, maxs, max_s_harm, ll, wa, azi, pol)
158
159 TYPE(harmonics_atom_type), POINTER :: harmonics
160 REAL(dp), DIMENSION(:, :, :), POINTER :: my_cg
161 INTEGER, INTENT(IN) :: na, llmax, maxs, max_s_harm, ll
162 REAL(dp), DIMENSION(:), INTENT(IN) :: wa, azi, pol
163
164 CHARACTER(len=*), PARAMETER :: routinen = 'create_harmonics_atom'
165
166 INTEGER :: handle, i, ia, ic, is, is1, is2, iso, &
167 iso1, iso2, l, l1, l2, lx, ly, lz, m, &
168 m1, m2, n
169 REAL(dp) :: drx, dry, drz, rx, ry, rz
170 REAL(dp), DIMENSION(2) :: cin, dylm
171 REAL(dp), DIMENSION(:), POINTER :: slm_int, y
172 REAL(dp), DIMENSION(:, :), POINTER :: dc, slm
173 REAL(dp), DIMENSION(:, :, :), POINTER :: dslm_dxyz
174
175 CALL timeset(routinen, handle)
176
177 NULLIFY (y, slm, dslm_dxyz, dc)
178
179 cpassert(ASSOCIATED(harmonics))
180
181 harmonics%max_s_harm = max_s_harm
182 harmonics%llmax = llmax
183 harmonics%ngrid = na
184
185 NULLIFY (harmonics%my_CG, harmonics%my_CG_dxyz, harmonics%my_CG_dxyz_asym)
186 CALL reallocate(harmonics%my_CG, 1, maxs, 1, maxs, 1, max_s_harm)
187 CALL reallocate(harmonics%my_CG_dxyz, 1, 3, 1, maxs, 1, maxs, 1, max_s_harm)
188 CALL reallocate(harmonics%my_CG_dxyz_asym, 1, 3, 1, maxs, 1, maxs, 1, max_s_harm)
189
190 DO i = 1, max_s_harm
191 DO is1 = 1, maxs
192 harmonics%my_CG(1:maxs, is1, i) = my_cg(1:maxs, is1, i)
193 END DO
194 END DO
195
196 ! allocate and calculate the spherical harmonics LM for this grid
197 ! and their derivatives
198 NULLIFY (harmonics%slm, harmonics%dslm, harmonics%dslm_dxyz, harmonics%a, harmonics%slm_int)
199 CALL reallocate(harmonics%slm, 1, na, 1, max_s_harm)
200 CALL reallocate(harmonics%dslm, 1, 2, 1, na, 1, maxs)
201 CALL reallocate(harmonics%dslm_dxyz, 1, 3, 1, na, 1, max_s_harm)
202 CALL reallocate(harmonics%a, 1, 3, 1, na)
203 CALL reallocate(harmonics%slm_int, 1, max_s_harm)
204
205 NULLIFY (slm, dslm_dxyz, slm_int)
206 slm => harmonics%slm
207 dslm_dxyz => harmonics%dslm_dxyz
208 dslm_dxyz = 0.0_dp
209 slm_int => harmonics%slm_int
210 slm_int = 0.0_dp
211
212!$OMP PARALLEL DEFAULT(NONE), &
213!$OMP SHARED (slm,dslm_dxyz,slm_int,max_s_harm,ll,lebedev_grid,na,harmonics,wa,indco,orbtramat) &
214!$OMP SHARED (nso,nsoset,nco,maxs,indso,ncoset,pol,azi,llmax) &
215!$OMP PRIVATE(ia,iso,l,m,i,lx,ly,lz,rx,ry,rz,drx,dry,drz,ic,dc,iso1,iso2,cin,dylm) &
216!$OMP PRIVATE(is1,l1,m1,is2,l2,m2,is,n,y)
217
218 ALLOCATE (y(na))
219 ALLOCATE (dc(nco(llmax), 3))
220
221!$OMP DO
222 DO iso = 1, max_s_harm
223 l = indso(1, iso)
224 m = indso(2, iso)
225 CALL y_lm(lebedev_grid(ll)%r, y, l, m)
226
227 DO ia = 1, na
228 slm(ia, iso) = y(ia)
229 slm_int(iso) = slm_int(iso) + slm(ia, iso)*wa(ia)
230 END DO ! ia
231 END DO ! iso
232!$OMP END DO
233
234!$OMP DO
235 DO ia = 1, na
236 harmonics%a(:, ia) = lebedev_grid(ll)%r(:, ia)
237 END DO
238!$OMP END DO
239
240 !
241 ! The derivatives dslm_dxyz and its expansions my_CG_dxyz and my_CG_dxyz_asymm
242 ! are NOT the dSlm/dx but the scaled by r**(l-1) derivatives of the monomial
243 ! terms x^n1 y^n2 z^n3 transformed by spherical harmonics expansion coefficients
244 !
245
246!$OMP DO
247 DO ia = 1, na
248 DO l = 0, indso(1, max_s_harm)
249 DO ic = 1, nco(l)
250 lx = indco(1, ic + ncoset(l - 1))
251 ly = indco(2, ic + ncoset(l - 1))
252 lz = indco(3, ic + ncoset(l - 1))
253
254 IF (lx == 0) THEN
255 rx = 1.0_dp
256 drx = 0.0_dp
257 ELSE IF (lx == 1) THEN
258 rx = lebedev_grid(ll)%r(1, ia)
259 drx = 1.0_dp
260 ELSE
261 rx = lebedev_grid(ll)%r(1, ia)**lx
262 drx = real(lx, dp)*lebedev_grid(ll)%r(1, ia)**(lx - 1)
263 END IF
264 IF (ly == 0) THEN
265 ry = 1.0_dp
266 dry = 0.0_dp
267 ELSE IF (ly == 1) THEN
268 ry = lebedev_grid(ll)%r(2, ia)
269 dry = 1.0_dp
270 ELSE
271 ry = lebedev_grid(ll)%r(2, ia)**ly
272 dry = real(ly, dp)*lebedev_grid(ll)%r(2, ia)**(ly - 1)
273 END IF
274 IF (lz == 0) THEN
275 rz = 1.0_dp
276 drz = 0.0_dp
277 ELSE IF (lz == 1) THEN
278 rz = lebedev_grid(ll)%r(3, ia)
279 drz = 1.0_dp
280 ELSE
281 rz = lebedev_grid(ll)%r(3, ia)**lz
282 drz = real(lz, dp)*lebedev_grid(ll)%r(3, ia)**(lz - 1)
283 END IF
284 dc(ic, 1) = drx*ry*rz
285 dc(ic, 2) = rx*dry*rz
286 dc(ic, 3) = rx*ry*drz
287 END DO
288 n = nsoset(l - 1)
289 DO is = 1, nso(l)
290 iso = is + n
291 DO ic = 1, nco(l)
292 dslm_dxyz(:, ia, iso) = dslm_dxyz(:, ia, iso) + &
293 orbtramat(l)%slm(is, ic)*dc(ic, :)
294 END DO
295 END DO
296 END DO ! l
297 END DO !ia
298!$OMP END DO
299
300 ! Expansion coefficients of the cartesian derivatives
301 ! of the product of two harmonics :
302 ! d(Y(l1m1) * Y(l2m2))/dx ; d(Y(l1m1) * Y(l2m2))/dy ; d(Y(l1m1) * Y(l2m2))/dz
303
304!$OMP DO COLLAPSE(3)
305 DO iso1 = 1, maxs
306 DO iso2 = 1, maxs
307
308 DO iso = 1, max_s_harm
309 rx = 0.0_dp
310 ry = 0.0_dp
311 rz = 0.0_dp
312
313 DO ia = 1, na
314 rx = rx + wa(ia)*slm(ia, iso)* &
315 (dslm_dxyz(1, ia, iso1)*slm(ia, iso2) + slm(ia, iso1)*dslm_dxyz(1, ia, iso2))
316 ry = ry + wa(ia)*slm(ia, iso)* &
317 (dslm_dxyz(2, ia, iso1)*slm(ia, iso2) + slm(ia, iso1)*dslm_dxyz(2, ia, iso2))
318 rz = rz + wa(ia)*slm(ia, iso)* &
319 (dslm_dxyz(3, ia, iso1)*slm(ia, iso2) + slm(ia, iso1)*dslm_dxyz(3, ia, iso2))
320 END DO
321
322 harmonics%my_CG_dxyz(1, iso1, iso2, iso) = rx
323
324 harmonics%my_CG_dxyz(2, iso1, iso2, iso) = ry
325
326 harmonics%my_CG_dxyz(3, iso1, iso2, iso) = rz
327
328 END DO
329 END DO
330 END DO
331!$OMP END DO
332
333 ! Expansion coefficients of the cartesian of the combinations
334 ! Y(l1m1) * d(Y(l2m2))/dx - d(Y(l1m1))/dx * Y(l2m2)
335 ! Y(l1m1) * d(Y(l2m2))/dy - d(Y(l1m1))/dy * Y(l2m2)
336 ! Y(l1m1) * d(Y(l2m2))/dz - d(Y(l1m1))/dz * Y(l2m2)
337
338!$OMP DO COLLAPSE(3)
339 DO iso1 = 1, maxs
340 DO iso2 = 1, maxs
341 DO iso = 1, max_s_harm
342 drx = 0.0_dp
343 dry = 0.0_dp
344 drz = 0.0_dp
345
346 DO ia = 1, na
347 drx = drx + wa(ia)*slm(ia, iso)* &
348 (-dslm_dxyz(1, ia, iso1)*slm(ia, iso2) + &
349 slm(ia, iso1)*dslm_dxyz(1, ia, iso2))
350 dry = dry + wa(ia)*slm(ia, iso)* &
351 (-dslm_dxyz(2, ia, iso1)*slm(ia, iso2) + &
352 slm(ia, iso1)*dslm_dxyz(2, ia, iso2))
353 drz = drz + wa(ia)*slm(ia, iso)* &
354 (-dslm_dxyz(3, ia, iso1)*slm(ia, iso2) + &
355 slm(ia, iso1)*dslm_dxyz(3, ia, iso2))
356 END DO
357
358 harmonics%my_CG_dxyz_asym(1, iso1, iso2, iso) = drx
359
360 harmonics%my_CG_dxyz_asym(2, iso1, iso2, iso) = dry
361
362 harmonics%my_CG_dxyz_asym(3, iso1, iso2, iso) = drz
363
364 END DO ! iso
365 END DO ! iso2
366 END DO ! iso1
367!$OMP END DO
368
369 ! Calculate the derivatives of the harmonics with respect of the 2 angles
370 ! the first angle (polar) is acos(lebedev_grid(ll)%r(3))
371 ! the second angle (azimutal) is atan(lebedev_grid(ll)%r(2)/lebedev_grid(ll)%r(1))
372!$OMP DO
373 DO iso = 1, maxs
374 l = indso(1, iso)
375 m = indso(2, iso)
376 DO ia = 1, na
377 cin(1) = pol(ia)
378 cin(2) = azi(ia)
379 CALL dy_lm(cin, dylm, l, m)
380 harmonics%dslm(:, ia, iso) = dylm(:)
381 END DO
382 END DO
383!$OMP END DO
384
385 ! expansion coefficients of product of polar angle derivatives (dslm(1...)) in
386 ! spherical harmonics (used for tau functionals)
387
388 DEALLOCATE (y, dc)
389!$OMP END PARALLEL
390
391 CALL timestop(handle)
392
393 END SUBROUTINE create_harmonics_atom
394
395! **************************************************************************************************
396!> \brief ...
397!> \param harmonics ...
398!> \param orb_basis ...
399!> \param llmax ...
400!> \param max_s_harm ...
401! **************************************************************************************************
402 SUBROUTINE get_maxl_cg(harmonics, orb_basis, llmax, max_s_harm)
403
404 TYPE(harmonics_atom_type), POINTER :: harmonics
405 TYPE(gto_basis_set_type), POINTER :: orb_basis
406 INTEGER, INTENT(IN) :: llmax, max_s_harm
407
408 CHARACTER(len=*), PARAMETER :: routinen = 'get_maxl_CG'
409
410 INTEGER :: damax_iso_not0, dmax_iso_not0, handle, &
411 is1, is2, itmp, max_iso_not0, nset
412 INTEGER, DIMENSION(:), POINTER :: lmax, lmin
413
414 CALL timeset(routinen, handle)
415
416 cpassert(ASSOCIATED(harmonics))
417
418 CALL get_gto_basis_set(gto_basis_set=orb_basis, lmax=lmax, lmin=lmin, nset=nset)
419
420 ! *** Assign indexes for the non null CG coefficients ***
421 max_iso_not0 = 0
422 dmax_iso_not0 = 0
423 damax_iso_not0 = 0
424 DO is1 = 1, nset
425 DO is2 = 1, nset
426 CALL get_none0_cg_list(harmonics%my_CG, &
427 lmin(is1), lmax(is1), lmin(is2), lmax(is2), &
428 max_s_harm, llmax, max_iso_not0=itmp)
429 max_iso_not0 = max(max_iso_not0, itmp)
430 CALL get_none0_cg_list(harmonics%my_CG_dxyz, &
431 lmin(is1), lmax(is1), lmin(is2), lmax(is2), &
432 max_s_harm, llmax, max_iso_not0=itmp)
433 dmax_iso_not0 = max(dmax_iso_not0, itmp)
434 CALL get_none0_cg_list(harmonics%my_CG_dxyz_asym, &
435 lmin(is1), lmax(is1), lmin(is2), lmax(is2), &
436 max_s_harm, llmax, max_iso_not0=itmp)
437 damax_iso_not0 = max(damax_iso_not0, itmp)
438 END DO ! is2
439 END DO ! is1
440 harmonics%max_iso_not0 = max_iso_not0
441 harmonics%dmax_iso_not0 = dmax_iso_not0
442 harmonics%damax_iso_not0 = damax_iso_not0
443
444 CALL timestop(handle)
445
446 END SUBROUTINE get_maxl_cg
447
448! **************************************************************************************************
449!> \brief ...
450!> \param cgc ...
451!> \param lmin1 ...
452!> \param lmax1 ...
453!> \param lmin2 ...
454!> \param lmax2 ...
455!> \param max_s_harm ...
456!> \param llmax ...
457!> \param list ...
458!> \param n_list ...
459!> \param max_iso_not0 ...
460! **************************************************************************************************
461 SUBROUTINE get_none0_cg_list4(cgc, lmin1, lmax1, lmin2, lmax2, max_s_harm, llmax, &
462 list, n_list, max_iso_not0)
463
464 REAL(dp), DIMENSION(:, :, :, :), INTENT(IN) :: cgc
465 INTEGER, INTENT(IN) :: lmin1, lmax1, lmin2, lmax2, max_s_harm, &
466 llmax
467 INTEGER, DIMENSION(:, :, :), INTENT(OUT), OPTIONAL :: list
468 INTEGER, DIMENSION(:), INTENT(OUT), OPTIONAL :: n_list
469 INTEGER, INTENT(OUT) :: max_iso_not0
470
471 INTEGER :: iso, iso1, iso2, l1, l2, nlist
472
473 cpassert(nsoset(lmax1) .LE. SIZE(cgc, 2))
474 cpassert(nsoset(lmax2) .LE. SIZE(cgc, 3))
475 cpassert(max_s_harm .LE. SIZE(cgc, 4))
476 IF (PRESENT(n_list) .AND. PRESENT(list)) THEN
477 cpassert(max_s_harm .LE. SIZE(list, 3))
478 END IF
479 max_iso_not0 = 0
480 IF (PRESENT(n_list) .AND. PRESENT(list)) n_list = 0
481 DO iso = 1, max_s_harm
482 nlist = 0
483 DO l1 = lmin1, lmax1
484 DO iso1 = nsoset(l1 - 1) + 1, nsoset(l1)
485 DO l2 = lmin2, lmax2
486 IF (l1 + l2 > llmax) cycle
487 DO iso2 = nsoset(l2 - 1) + 1, nsoset(l2)
488 IF (abs(cgc(1, iso1, iso2, iso)) + &
489 abs(cgc(2, iso1, iso2, iso)) + &
490 abs(cgc(3, iso1, iso2, iso)) > 1.e-8_dp) THEN
491 nlist = nlist + 1
492 IF (PRESENT(n_list) .AND. PRESENT(list)) THEN
493 list(1, nlist, iso) = iso1
494 list(2, nlist, iso) = iso2
495 END IF
496 max_iso_not0 = max(max_iso_not0, iso)
497 END IF
498 END DO
499 END DO
500 END DO
501 END DO
502 IF (PRESENT(n_list) .AND. PRESENT(list)) n_list(iso) = nlist
503 END DO
504 END SUBROUTINE get_none0_cg_list4
505
506! **************************************************************************************************
507!> \brief ...
508!> \param cgc ...
509!> \param lmin1 ...
510!> \param lmax1 ...
511!> \param lmin2 ...
512!> \param lmax2 ...
513!> \param max_s_harm ...
514!> \param llmax ...
515!> \param list ...
516!> \param n_list ...
517!> \param max_iso_not0 ...
518! **************************************************************************************************
519 SUBROUTINE get_none0_cg_list3(cgc, lmin1, lmax1, lmin2, lmax2, max_s_harm, llmax, &
520 list, n_list, max_iso_not0)
521
522 REAL(dp), DIMENSION(:, :, :), INTENT(IN) :: cgc
523 INTEGER, INTENT(IN) :: lmin1, lmax1, lmin2, lmax2, max_s_harm, &
524 llmax
525 INTEGER, DIMENSION(:, :, :), INTENT(OUT), OPTIONAL :: list
526 INTEGER, DIMENSION(:), INTENT(OUT), OPTIONAL :: n_list
527 INTEGER, INTENT(OUT) :: max_iso_not0
528
529 INTEGER :: iso, iso1, iso2, l1, l2, nlist
530
531 cpassert(nsoset(lmax1) .LE. SIZE(cgc, 1))
532 cpassert(nsoset(lmax2) .LE. SIZE(cgc, 2))
533 cpassert(max_s_harm .LE. SIZE(cgc, 3))
534 IF (PRESENT(n_list) .AND. PRESENT(list)) THEN
535 cpassert(max_s_harm .LE. SIZE(list, 3))
536 END IF
537 max_iso_not0 = 0
538 IF (PRESENT(n_list) .AND. PRESENT(list)) n_list = 0
539 DO iso = 1, max_s_harm
540 nlist = 0
541 DO l1 = lmin1, lmax1
542 DO iso1 = nsoset(l1 - 1) + 1, nsoset(l1)
543 DO l2 = lmin2, lmax2
544 IF (l1 + l2 > llmax) cycle
545 DO iso2 = nsoset(l2 - 1) + 1, nsoset(l2)
546 IF (abs(cgc(iso1, iso2, iso)) > 1.e-8_dp) THEN
547 nlist = nlist + 1
548 IF (PRESENT(n_list) .AND. PRESENT(list)) THEN
549 list(1, nlist, iso) = iso1
550 list(2, nlist, iso) = iso2
551 END IF
552 max_iso_not0 = max(max_iso_not0, iso)
553 END IF
554 END DO
555 END DO
556 END DO
557 END DO
558 IF (PRESENT(n_list) .AND. PRESENT(list)) n_list(iso) = nlist
559 END DO
560 END SUBROUTINE get_none0_cg_list3
561
562END MODULE qs_harmonics_atom
memory_utilities::reallocate
Definition memory_utilities.F:27
qs_harmonics_atom::get_none0_cg_list
Definition qs_harmonics_atom.F:54
spherical_harmonics::dy_lm
Definition spherical_harmonics.F:49
spherical_harmonics::y_lm
Definition spherical_harmonics.F:45
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:624
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
lebedev
Generation of the spherical Lebedev grids. All Lebedev grids were generated with a precision of at le...
Definition lebedev.F:57
lebedev::lebedev_grid
type(oh_grid), dimension(nlg), target, public lebedev_grid
Definition lebedev.F:85
list
An array-based list which grows on demand. When the internal array is full, a new array of twice the ...
Definition list.F:24
memory_utilities
Utility routines for the memory handling.
Definition memory_utilities.F:14
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::nco
integer, dimension(:), allocatable, public nco
Definition orbital_pointers.F:42
orbital_pointers::nsoset
integer, dimension(:), allocatable, public nsoset
Definition orbital_pointers.F:42
orbital_pointers::indso
integer, dimension(:, :), allocatable, public indso
Definition orbital_pointers.F:43
orbital_pointers::ncoset
integer, dimension(:), allocatable, public ncoset
Definition orbital_pointers.F:42
orbital_pointers::indco
integer, dimension(:, :), allocatable, public indco
Definition orbital_pointers.F:43
orbital_pointers::nso
integer, dimension(:), allocatable, public nso
Definition orbital_pointers.F:42
orbital_transformation_matrices
Calculation of the spherical harmonics and the corresponding orbital transformation matrices.
Definition orbital_transformation_matrices.F:17
orbital_transformation_matrices::orbtramat
type(orbtramat_type), dimension(:), pointer, public orbtramat
Definition orbital_transformation_matrices.F:47
qs_harmonics_atom
Definition qs_harmonics_atom.F:8
qs_harmonics_atom::allocate_harmonics_atom
subroutine, public allocate_harmonics_atom(harmonics)
Allocate a spherical harmonics set for the atom grid.
Definition qs_harmonics_atom.F:66
qs_harmonics_atom::get_maxl_cg
subroutine, public get_maxl_cg(harmonics, orb_basis, llmax, max_s_harm)
...
Definition qs_harmonics_atom.F:403
qs_harmonics_atom::deallocate_harmonics_atom
subroutine, public deallocate_harmonics_atom(harmonics)
Deallocate the spherical harmonics set for the atom grid.
Definition qs_harmonics_atom.F:97
qs_harmonics_atom::create_harmonics_atom
subroutine, public create_harmonics_atom(harmonics, my_cg, na, llmax, maxs, max_s_harm, ll, wa, azi, pol)
...
Definition qs_harmonics_atom.F:158
spherical_harmonics
Calculate spherical harmonics.
Definition spherical_harmonics.F:27
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
qs_harmonics_atom::harmonics_atom_type
Definition qs_harmonics_atom.F:32