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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!$OMP PRIVATE(is1,l1,m1,is2,l2,m2,is,n,y)
217
218 ALLOCATE (y(na))
219!$OMP DO
220 DO iso = 1, max_s_harm
221 l = indso(1, iso)
222 m = indso(2, iso)
223 CALL y_lm(lebedev_grid(ll)%r, y, l, m)
224
225 DO ia = 1, na
226 slm(ia, iso) = y(ia)
227 slm_int(iso) = slm_int(iso) + slm(ia, iso)*wa(ia)
228 END DO ! ia
229 END DO ! iso
230!$OMP END DO
231 DEALLOCATE (y)
232
233!$OMP DO
234 DO ia = 1, na
235 harmonics%a(:, ia) = lebedev_grid(ll)%r(:, ia)
236 END DO
237!$OMP END DO
238
239 !
240 ! The derivatives dslm_dxyz and its expansions my_CG_dxyz and my_CG_dxyz_asymm
241 ! are NOT the dSlm/dx but the scaled by r**(l-1) derivatives of the monomial
242 ! terms x^n1 y^n2 z^n3 transformed by spherical harmonics expansion coefficients
243 !
244
245 ALLOCATE (dc(nco(llmax), 3))
246!$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!$OMP END DO
299 DEALLOCATE (dc)
300
301 ! Expansion coefficients of the cartesian derivatives
302 ! of the product of two harmonics :
303 ! d(Y(l1m1) * Y(l2m2))/dx ; d(Y(l1m1) * Y(l2m2))/dy ; d(Y(l1m1) * Y(l2m2))/dz
304
305!$OMP DO COLLAPSE(3)
306 DO iso1 = 1, maxs
307 DO iso2 = 1, maxs
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 harmonics%my_CG_dxyz(2, iso1, iso2, iso) = ry
324 harmonics%my_CG_dxyz(3, iso1, iso2, iso) = rz
325
326 END DO
327 END DO
328 END DO
329!$OMP END DO
330
331 ! Expansion coefficients of the cartesian of the combinations
332 ! Y(l1m1) * d(Y(l2m2))/dx - d(Y(l1m1))/dx * Y(l2m2)
333 ! Y(l1m1) * d(Y(l2m2))/dy - d(Y(l1m1))/dy * Y(l2m2)
334 ! Y(l1m1) * d(Y(l2m2))/dz - d(Y(l1m1))/dz * Y(l2m2)
335
336!$OMP DO COLLAPSE(3)
337 DO iso1 = 1, maxs
338 DO iso2 = 1, maxs
339 DO iso = 1, max_s_harm
340 drx = 0.0_dp
341 dry = 0.0_dp
342 drz = 0.0_dp
343
344 DO ia = 1, na
345 drx = drx + wa(ia)*slm(ia, iso)* &
346 (-dslm_dxyz(1, ia, iso1)*slm(ia, iso2) + &
347 slm(ia, iso1)*dslm_dxyz(1, ia, iso2))
348 dry = dry + wa(ia)*slm(ia, iso)* &
349 (-dslm_dxyz(2, ia, iso1)*slm(ia, iso2) + &
350 slm(ia, iso1)*dslm_dxyz(2, ia, iso2))
351 drz = drz + wa(ia)*slm(ia, iso)* &
352 (-dslm_dxyz(3, ia, iso1)*slm(ia, iso2) + &
353 slm(ia, iso1)*dslm_dxyz(3, ia, iso2))
354 END DO
355
356 harmonics%my_CG_dxyz_asym(1, iso1, iso2, iso) = drx
357 harmonics%my_CG_dxyz_asym(2, iso1, iso2, iso) = dry
358 harmonics%my_CG_dxyz_asym(3, iso1, iso2, iso) = drz
359
360 END DO ! iso
361 END DO ! iso2
362 END DO ! iso1
363!$OMP END DO
364
365 ! Calculate the derivatives of the harmonics with respect of the 2 angles
366 ! the first angle (polar) is acos(lebedev_grid(ll)%r(3))
367 ! the second angle (azimutal) is atan(lebedev_grid(ll)%r(2)/lebedev_grid(ll)%r(1))
368!$OMP DO
369 DO iso = 1, maxs
370 l = indso(1, iso)
371 m = indso(2, iso)
372 DO ia = 1, na
373 cin(1) = pol(ia)
374 cin(2) = azi(ia)
375 CALL dy_lm(cin, dylm, l, m)
376 harmonics%dslm(:, ia, iso) = dylm(:)
377 END DO
378 END DO
379!$OMP END DO
380
381 ! expansion coefficients of product of polar angle derivatives (dslm(1...)) in
382 ! spherical harmonics (used for tau functionals)
383!$OMP END PARALLEL
384
385 CALL timestop(handle)
386
387 END SUBROUTINE create_harmonics_atom
388
389! **************************************************************************************************
390!> \brief ...
391!> \param harmonics ...
392!> \param orb_basis ...
393!> \param llmax ...
394!> \param max_s_harm ...
395! **************************************************************************************************
396 SUBROUTINE get_maxl_cg(harmonics, orb_basis, llmax, max_s_harm)
397
398 TYPE(harmonics_atom_type), POINTER :: harmonics
399 TYPE(gto_basis_set_type), POINTER :: orb_basis
400 INTEGER, INTENT(IN) :: llmax, max_s_harm
401
402 CHARACTER(len=*), PARAMETER :: routinen = 'get_maxl_CG'
403
404 INTEGER :: damax_iso_not0, dmax_iso_not0, handle, &
405 is1, is2, itmp, max_iso_not0, nset
406 INTEGER, DIMENSION(:), POINTER :: lmax, lmin
407
408 CALL timeset(routinen, handle)
409
410 cpassert(ASSOCIATED(harmonics))
411
412 CALL get_gto_basis_set(gto_basis_set=orb_basis, lmax=lmax, lmin=lmin, nset=nset)
413
414 ! *** Assign indexes for the non null CG coefficients ***
415 max_iso_not0 = 0
416 dmax_iso_not0 = 0
417 damax_iso_not0 = 0
418 DO is1 = 1, nset
419 DO is2 = 1, nset
420 CALL get_none0_cg_list(harmonics%my_CG, &
421 lmin(is1), lmax(is1), lmin(is2), lmax(is2), &
422 max_s_harm, llmax, max_iso_not0=itmp)
423 max_iso_not0 = max(max_iso_not0, itmp)
424 CALL get_none0_cg_list(harmonics%my_CG_dxyz, &
425 lmin(is1), lmax(is1), lmin(is2), lmax(is2), &
426 max_s_harm, llmax, max_iso_not0=itmp)
427 dmax_iso_not0 = max(dmax_iso_not0, itmp)
428 CALL get_none0_cg_list(harmonics%my_CG_dxyz_asym, &
429 lmin(is1), lmax(is1), lmin(is2), lmax(is2), &
430 max_s_harm, llmax, max_iso_not0=itmp)
431 damax_iso_not0 = max(damax_iso_not0, itmp)
432 END DO ! is2
433 END DO ! is1
434 harmonics%max_iso_not0 = max_iso_not0
435 harmonics%dmax_iso_not0 = dmax_iso_not0
436 harmonics%damax_iso_not0 = damax_iso_not0
437
438 CALL timestop(handle)
439
440 END SUBROUTINE get_maxl_cg
441
442! **************************************************************************************************
443!> \brief ...
444!> \param cgc ...
445!> \param lmin1 ...
446!> \param lmax1 ...
447!> \param lmin2 ...
448!> \param lmax2 ...
449!> \param max_s_harm ...
450!> \param llmax ...
451!> \param list ...
452!> \param n_list ...
453!> \param max_iso_not0 ...
454! **************************************************************************************************
455 SUBROUTINE get_none0_cg_list4(cgc, lmin1, lmax1, lmin2, lmax2, max_s_harm, llmax, &
456 list, n_list, max_iso_not0)
457
458 REAL(dp), DIMENSION(:, :, :, :), INTENT(IN) :: cgc
459 INTEGER, INTENT(IN) :: lmin1, lmax1, lmin2, lmax2, max_s_harm, &
460 llmax
461 INTEGER, DIMENSION(:, :, :), INTENT(OUT), OPTIONAL :: list
462 INTEGER, DIMENSION(:), INTENT(OUT), OPTIONAL :: n_list
463 INTEGER, INTENT(OUT) :: max_iso_not0
464
465 INTEGER :: iso, iso1, iso2, l1, l2, nlist
466
467 cpassert(nsoset(lmax1) .LE. SIZE(cgc, 2))
468 cpassert(nsoset(lmax2) .LE. SIZE(cgc, 3))
469 cpassert(max_s_harm .LE. SIZE(cgc, 4))
470 IF (PRESENT(n_list) .AND. PRESENT(list)) THEN
471 cpassert(max_s_harm .LE. SIZE(list, 3))
472 END IF
473 max_iso_not0 = 0
474 IF (PRESENT(n_list) .AND. PRESENT(list)) n_list = 0
475 DO iso = 1, max_s_harm
476 nlist = 0
477 DO l1 = lmin1, lmax1
478 DO iso1 = nsoset(l1 - 1) + 1, nsoset(l1)
479 DO l2 = lmin2, lmax2
480 IF (l1 + l2 > llmax) cycle
481 DO iso2 = nsoset(l2 - 1) + 1, nsoset(l2)
482 IF (abs(cgc(1, iso1, iso2, iso)) + &
483 abs(cgc(2, iso1, iso2, iso)) + &
484 abs(cgc(3, iso1, iso2, iso)) > 1.e-8_dp) THEN
485 nlist = nlist + 1
486 IF (PRESENT(n_list) .AND. PRESENT(list)) THEN
487 list(1, nlist, iso) = iso1
488 list(2, nlist, iso) = iso2
489 END IF
490 max_iso_not0 = max(max_iso_not0, iso)
491 END IF
492 END DO
493 END DO
494 END DO
495 END DO
496 IF (PRESENT(n_list) .AND. PRESENT(list)) n_list(iso) = nlist
497 END DO
498 END SUBROUTINE get_none0_cg_list4
499
500! **************************************************************************************************
501!> \brief ...
502!> \param cgc ...
503!> \param lmin1 ...
504!> \param lmax1 ...
505!> \param lmin2 ...
506!> \param lmax2 ...
507!> \param max_s_harm ...
508!> \param llmax ...
509!> \param list ...
510!> \param n_list ...
511!> \param max_iso_not0 ...
512! **************************************************************************************************
513 SUBROUTINE get_none0_cg_list3(cgc, lmin1, lmax1, lmin2, lmax2, max_s_harm, llmax, &
514 list, n_list, max_iso_not0)
515
516 REAL(dp), DIMENSION(:, :, :), INTENT(IN) :: cgc
517 INTEGER, INTENT(IN) :: lmin1, lmax1, lmin2, lmax2, max_s_harm, &
518 llmax
519 INTEGER, DIMENSION(:, :, :), INTENT(OUT), OPTIONAL :: list
520 INTEGER, DIMENSION(:), INTENT(OUT), OPTIONAL :: n_list
521 INTEGER, INTENT(OUT) :: max_iso_not0
522
523 INTEGER :: iso, iso1, iso2, l1, l2, nlist
524
525 cpassert(nsoset(lmax1) .LE. SIZE(cgc, 1))
526 cpassert(nsoset(lmax2) .LE. SIZE(cgc, 2))
527 cpassert(max_s_harm .LE. SIZE(cgc, 3))
528 IF (PRESENT(n_list) .AND. PRESENT(list)) THEN
529 cpassert(max_s_harm .LE. SIZE(list, 3))
530 END IF
531 max_iso_not0 = 0
532 IF (PRESENT(n_list) .AND. PRESENT(list)) n_list = 0
533 DO iso = 1, max_s_harm
534 nlist = 0
535 DO l1 = lmin1, lmax1
536 DO iso1 = nsoset(l1 - 1) + 1, nsoset(l1)
537 DO l2 = lmin2, lmax2
538 IF (l1 + l2 > llmax) cycle
539 DO iso2 = nsoset(l2 - 1) + 1, nsoset(l2)
540 IF (abs(cgc(iso1, iso2, iso)) > 1.e-8_dp) THEN
541 nlist = nlist + 1
542 IF (PRESENT(n_list) .AND. PRESENT(list)) THEN
543 list(1, nlist, iso) = iso1
544 list(2, nlist, iso) = iso2
545 END IF
546 max_iso_not0 = max(max_iso_not0, iso)
547 END IF
548 END DO
549 END DO
550 END DO
551 END DO
552 IF (PRESENT(n_list) .AND. PRESENT(list)) n_list(iso) = nlist
553 END DO
554 END SUBROUTINE get_none0_cg_list3
555
556END 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:397
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