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qs_rho0_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! **************************************************************************************************
8MODULE qs_rho0_types
9
10 USE cp_units, ONLY: cp_unit_from_cp2k
11 USE kinds, ONLY: dp
12 USE mathconstants, ONLY: fourpi,&
13 pi,&
14 rootpi
15 USE memory_utilities, ONLY: reallocate
16 USE pw_types, ONLY: pw_c1d_gs_type,&
17 pw_r3d_rs_type
18 USE qs_grid_atom, ONLY: grid_atom_type
19 USE qs_rho_atom_types, ONLY: rho_atom_coeff
20 USE whittaker, ONLY: whittaker_c0a,&
21 whittaker_ci
22#include "./base/base_uses.f90"
23
24 IMPLICIT NONE
25
26 PRIVATE
27
28! *** Global parameters (only in this module)
29
30 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_rho0_types'
31
32! *** Define multipole type ***
33
34! **************************************************************************************************
35 TYPE mpole_rho_atom
36 REAL(dp), DIMENSION(:), POINTER :: qlm_h => null(), &
37 qlm_s => null(), &
38 qlm_tot => null(), &
39 qlm_car => null()
40 REAL(dp) :: qlm_z = -1.0_dp
41 REAL(dp), DIMENSION(2) :: q0 = -1.0_dp
42 END TYPE mpole_rho_atom
43
44! **************************************************************************************************
45 TYPE mpole_gau_overlap
46 REAL(dp), DIMENSION(:, :, :), POINTER :: qlm_gg => null()
47 REAL(dp), DIMENSION(:, :), POINTER :: g0_h => null(), vg0_h => null()
48 REAL(dp) :: rpgf0_h = -1.0_dp, rpgf0_s = -1.0_dp
49 END TYPE mpole_gau_overlap
50
51! **************************************************************************************************
52 TYPE rho0_mpole_type
53 TYPE(mpole_rho_atom), DIMENSION(:), POINTER :: mp_rho => null()
54 TYPE(mpole_gau_overlap), DIMENSION(:), &
55 POINTER :: mp_gau => null()
56 REAL(dp) :: zet0_h = -1.0_dp, &
57 total_rho0_h = -1.0_dp
58 REAL(dp) :: max_rpgf0_s = -1.0_dp
59 REAL(dp), DIMENSION(:), POINTER :: norm_g0l_h => null()
60 INTEGER, DIMENSION(:), POINTER :: lmax0_kind => null()
61 INTEGER :: lmax_0 = -1, igrid_zet0_s = -1
62 TYPE(pw_r3d_rs_type), POINTER :: rho0_s_rs => null()
63 TYPE(pw_c1d_gs_type), POINTER :: rho0_s_gs => null()
64 END TYPE rho0_mpole_type
65
66! **************************************************************************************************
67 TYPE rho0_atom_type
68 TYPE(rho_atom_coeff), POINTER :: rho0_rad_h => null(), &
69 vrho0_rad_h => null()
70 END TYPE rho0_atom_type
71
72! Public Types
73
74 PUBLIC :: mpole_rho_atom, mpole_gau_overlap, &
75 rho0_atom_type, rho0_mpole_type
76
77! Public Subroutine
78
79 PUBLIC :: allocate_multipoles, allocate_rho0_mpole, &
80 allocate_rho0_atom, allocate_rho0_atom_rad, &
81 deallocate_rho0_atom, deallocate_rho0_mpole, &
82 calculate_g0, get_rho0_mpole, initialize_mpole_rho, &
83 write_rho0_info
84
85CONTAINS
86
87! **************************************************************************************************
88!> \brief ...
89!> \param mp_rho ...
90!> \param natom ...
91!> \param mp_gau ...
92!> \param nkind ...
93! **************************************************************************************************
94 SUBROUTINE allocate_multipoles(mp_rho, natom, mp_gau, nkind)
95
96 TYPE(mpole_rho_atom), DIMENSION(:), POINTER :: mp_rho
97 INTEGER, INTENT(IN) :: natom
98 TYPE(mpole_gau_overlap), DIMENSION(:), POINTER :: mp_gau
99 INTEGER, INTENT(IN) :: nkind
100
101 INTEGER :: iat, ikind
102
103 IF (ASSOCIATED(mp_rho)) THEN
104 CALL deallocate_mpole_rho(mp_rho)
105 END IF
106
107 ALLOCATE (mp_rho(natom))
108
109 DO iat = 1, natom
110 NULLIFY (mp_rho(iat)%Qlm_h)
111 NULLIFY (mp_rho(iat)%Qlm_s)
112 NULLIFY (mp_rho(iat)%Qlm_tot)
113 NULLIFY (mp_rho(iat)%Qlm_car)
114 END DO
115
116 IF (ASSOCIATED(mp_gau)) THEN
117 CALL deallocate_mpole_gau(mp_gau)
118 END IF
119
120 ALLOCATE (mp_gau(nkind))
121
122 DO ikind = 1, nkind
123 NULLIFY (mp_gau(ikind)%Qlm_gg)
124 NULLIFY (mp_gau(ikind)%g0_h)
125 NULLIFY (mp_gau(ikind)%vg0_h)
126 mp_gau(ikind)%rpgf0_h = 0.0_dp
127 mp_gau(ikind)%rpgf0_s = 0.0_dp
128 END DO
129
130 END SUBROUTINE allocate_multipoles
131
132! **************************************************************************************************
133!> \brief ...
134!> \param rho0_set ...
135!> \param natom ...
136! **************************************************************************************************
137 SUBROUTINE allocate_rho0_atom(rho0_set, natom)
138
139 TYPE(rho0_atom_type), DIMENSION(:), POINTER :: rho0_set
140 INTEGER, INTENT(IN) :: natom
141
142 INTEGER :: iat
143
144 IF (ASSOCIATED(rho0_set)) THEN
145 CALL deallocate_rho0_atom(rho0_set)
146 END IF
147
148 ALLOCATE (rho0_set(natom))
149
150 DO iat = 1, natom
151 NULLIFY (rho0_set(iat)%rho0_rad_h)
152 NULLIFY (rho0_set(iat)%vrho0_rad_h)
153 END DO
154
155 END SUBROUTINE allocate_rho0_atom
156
157! **************************************************************************************************
158!> \brief ...
159!> \param rho0_atom ...
160!> \param nr ...
161!> \param nchannels ...
162! **************************************************************************************************
163 SUBROUTINE allocate_rho0_atom_rad(rho0_atom, nr, nchannels)
164
165 TYPE(rho0_atom_type), INTENT(OUT) :: rho0_atom
166 INTEGER, INTENT(IN) :: nr, nchannels
167
168 ALLOCATE (rho0_atom%rho0_rad_h)
169
170 NULLIFY (rho0_atom%rho0_rad_h%r_coef)
171 ALLOCATE (rho0_atom%rho0_rad_h%r_coef(1:nr, 1:nchannels))
172 rho0_atom%rho0_rad_h%r_coef = 0.0_dp
173
174 ALLOCATE (rho0_atom%vrho0_rad_h)
175
176 NULLIFY (rho0_atom%vrho0_rad_h%r_coef)
177 ALLOCATE (rho0_atom%vrho0_rad_h%r_coef(1:nr, 1:nchannels))
178 rho0_atom%vrho0_rad_h%r_coef = 0.0_dp
179
180 END SUBROUTINE allocate_rho0_atom_rad
181
182! **************************************************************************************************
183!> \brief ...
184!> \param rho0 ...
185! **************************************************************************************************
186 SUBROUTINE allocate_rho0_mpole(rho0)
187
188 TYPE(rho0_mpole_type), POINTER :: rho0
189
190 IF (ASSOCIATED(rho0)) THEN
191 CALL deallocate_rho0_mpole(rho0)
192 END IF
193
194 ALLOCATE (rho0)
195
196 NULLIFY (rho0%mp_rho)
197 NULLIFY (rho0%mp_gau)
198 NULLIFY (rho0%norm_g0l_h)
199 NULLIFY (rho0%lmax0_kind)
200 NULLIFY (rho0%rho0_s_rs)
201 NULLIFY (rho0%rho0_s_gs)
202
203 END SUBROUTINE allocate_rho0_mpole
204
205! **************************************************************************************************
206!> \brief ...
207!> \param rho0_mpole ...
208!> \param grid_atom ...
209!> \param ik ...
210! **************************************************************************************************
211 SUBROUTINE calculate_g0(rho0_mpole, grid_atom, ik)
212
213 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
214 TYPE(grid_atom_type), POINTER :: grid_atom
215 INTEGER, INTENT(IN) :: ik
216
217 INTEGER :: ir, l, lmax, nr
218 REAL(dp) :: c1, prefactor, root_z_h, z_h
219 REAL(dp), ALLOCATABLE, DIMENSION(:) :: erf_z_h, gexp, gh_tmp, int1, int2
220
221 nr = grid_atom%nr
222 lmax = rho0_mpole%lmax0_kind(ik)
223 z_h = rho0_mpole%zet0_h
224 root_z_h = sqrt(z_h)
225
226! Allocate g0
227 CALL reallocate(rho0_mpole%mp_gau(ik)%g0_h, 1, nr, 0, lmax)
228 CALL reallocate(rho0_mpole%mp_gau(ik)%vg0_h, 1, nr, 0, lmax)
229
230 ALLOCATE (gexp(nr), gh_tmp(nr), erf_z_h(nr), int1(nr), int2(nr))
231
232 gh_tmp(1:nr) = exp(-z_h*grid_atom%rad2(1:nr))
233
234 DO ir = 1, nr
235 erf_z_h(ir) = erf(grid_atom%rad(ir)*root_z_h)
236 END DO
237
238 DO ir = 1, nr
239 IF (gh_tmp(ir) < 1.0e-30_dp) gh_tmp(ir) = 0.0_dp
240 END DO
241
242 gexp(1:nr) = gh_tmp(1:nr)
243 rho0_mpole%mp_gau(ik)%g0_h(1:nr, 0) = gh_tmp(1:nr)* &
244 rho0_mpole%norm_g0l_h(0)
245 CALL whittaker_c0a(int1, grid_atom%rad, gh_tmp, erf_z_h, z_h, 0, 0, nr)
246 CALL whittaker_ci(int2, grid_atom%rad, gh_tmp, z_h, 0, nr)
247
248 prefactor = fourpi*rho0_mpole%norm_g0l_h(0)
249
250 c1 = sqrt(pi*pi*pi/(z_h*z_h*z_h))*rho0_mpole%norm_g0l_h(0)
251
252 DO ir = 1, nr
253 rho0_mpole%mp_gau(ik)%vg0_h(ir, 0) = c1*erf_z_h(ir)*grid_atom%oorad2l(ir, 1)
254 END DO
255
256 DO l = 1, lmax
257 gh_tmp(1:nr) = gh_tmp(1:nr)*grid_atom%rad(1:nr)
258 rho0_mpole%mp_gau(ik)%g0_h(1:nr, l) = gh_tmp(1:nr)* &
259 rho0_mpole%norm_g0l_h(l)
260
261 prefactor = fourpi/(2.0_dp*l + 1.0_dp)*rho0_mpole%norm_g0l_h(l)
262 CALL whittaker_c0a(int1, grid_atom%rad, gexp, erf_z_h, z_h, l, l, nr)
263 DO ir = 1, nr
264 rho0_mpole%mp_gau(ik)%vg0_h(ir, l) = prefactor*(int1(ir) + &
265 int2(ir)*grid_atom%rad2l(ir, l))
266 END DO
267
268 END DO ! l
269
270 DEALLOCATE (gexp, erf_z_h, gh_tmp, int1, int2)
271 END SUBROUTINE calculate_g0
272
273! **************************************************************************************************
274!> \brief ...
275!> \param mp_gau ...
276! **************************************************************************************************
277 SUBROUTINE deallocate_mpole_gau(mp_gau)
278
279 TYPE(mpole_gau_overlap), DIMENSION(:), POINTER :: mp_gau
280
281 INTEGER :: ikind, nkind
282
283 nkind = SIZE(mp_gau)
284
285 DO ikind = 1, nkind
286
287 IF (ASSOCIATED(mp_gau(ikind)%Qlm_gg)) THEN
288 DEALLOCATE (mp_gau(ikind)%Qlm_gg)
289 END IF
290
291 DEALLOCATE (mp_gau(ikind)%g0_h)
292
293 DEALLOCATE (mp_gau(ikind)%vg0_h)
294 END DO
295
296 DEALLOCATE (mp_gau)
297
298 END SUBROUTINE deallocate_mpole_gau
299
300! **************************************************************************************************
301!> \brief ...
302!> \param mp_rho ...
303! **************************************************************************************************
304 SUBROUTINE deallocate_mpole_rho(mp_rho)
305
306 TYPE(mpole_rho_atom), DIMENSION(:), POINTER :: mp_rho
307
308 INTEGER :: iat, natom
309
310 natom = SIZE(mp_rho)
311
312 DO iat = 1, natom
313 DEALLOCATE (mp_rho(iat)%Qlm_h)
314 DEALLOCATE (mp_rho(iat)%Qlm_s)
315 DEALLOCATE (mp_rho(iat)%Qlm_tot)
316 DEALLOCATE (mp_rho(iat)%Qlm_car)
317 END DO
318
319 DEALLOCATE (mp_rho)
320
321 END SUBROUTINE deallocate_mpole_rho
322
323! **************************************************************************************************
324!> \brief ...
325!> \param rho0_atom_set ...
326! **************************************************************************************************
327 SUBROUTINE deallocate_rho0_atom(rho0_atom_set)
328
329 TYPE(rho0_atom_type), DIMENSION(:), POINTER :: rho0_atom_set
330
331 INTEGER :: iat, natom
332
333 IF (ASSOCIATED(rho0_atom_set)) THEN
334
335 natom = SIZE(rho0_atom_set)
336
337 DO iat = 1, natom
338 IF (ASSOCIATED(rho0_atom_set(iat)%rho0_rad_h)) THEN
339 DEALLOCATE (rho0_atom_set(iat)%rho0_rad_h%r_coef)
340 DEALLOCATE (rho0_atom_set(iat)%rho0_rad_h)
341 END IF
342 IF (ASSOCIATED(rho0_atom_set(iat)%vrho0_rad_h)) THEN
343 DEALLOCATE (rho0_atom_set(iat)%vrho0_rad_h%r_coef)
344 DEALLOCATE (rho0_atom_set(iat)%vrho0_rad_h)
345 END IF
346 END DO
347
348 DEALLOCATE (rho0_atom_set)
349 ELSE
350 CALL cp_abort(__location__, &
351 "The pointer rho0_atom_set is not associated and "// &
352 "cannot be deallocated")
353 END IF
354
355 END SUBROUTINE deallocate_rho0_atom
356! **************************************************************************************************
357!> \brief ...
358!> \param rho0 ...
359! **************************************************************************************************
360 SUBROUTINE deallocate_rho0_mpole(rho0)
361
362 TYPE(rho0_mpole_type), POINTER :: rho0
363
364 IF (ASSOCIATED(rho0)) THEN
365
366 IF (ASSOCIATED(rho0%mp_gau)) CALL deallocate_mpole_gau(rho0%mp_gau)
367
368 IF (ASSOCIATED(rho0%mp_rho)) CALL deallocate_mpole_rho(rho0%mp_rho)
369
370 IF (ASSOCIATED(rho0%lmax0_kind)) THEN
371 DEALLOCATE (rho0%lmax0_kind)
372 END IF
373
374 IF (ASSOCIATED(rho0%norm_g0l_h)) THEN
375 DEALLOCATE (rho0%norm_g0l_h)
376 END IF
377
378 IF (ASSOCIATED(rho0%rho0_s_rs)) THEN
379 CALL rho0%rho0_s_rs%release()
380 DEALLOCATE (rho0%rho0_s_rs)
381 END IF
382
383 IF (ASSOCIATED(rho0%rho0_s_gs)) THEN
384 CALL rho0%rho0_s_gs%release()
385 DEALLOCATE (rho0%rho0_s_gs)
386
387 END IF
388 DEALLOCATE (rho0)
389 ELSE
390 CALL cp_abort(__location__, &
391 "The pointer rho0 is not associated and "// &
392 "cannot be deallocated")
393 END IF
394
395 END SUBROUTINE deallocate_rho0_mpole
396
397! **************************************************************************************************
398!> \brief ...
399!> \param rho0_mpole ...
400!> \param g0_h ...
401!> \param vg0_h ...
402!> \param iat ...
403!> \param ikind ...
404!> \param lmax_0 ...
405!> \param l0_ikind ...
406!> \param mp_gau_ikind ...
407!> \param mp_rho ...
408!> \param norm_g0l_h ...
409!> \param Qlm_gg ...
410!> \param Qlm_car ...
411!> \param Qlm_tot ...
412!> \param zet0_h ...
413!> \param igrid_zet0_s ...
414!> \param rpgf0_h ...
415!> \param rpgf0_s ...
416!> \param max_rpgf0_s ...
417!> \param rho0_s_rs ...
418!> \param rho0_s_gs ...
419! **************************************************************************************************
420 SUBROUTINE get_rho0_mpole(rho0_mpole, g0_h, vg0_h, iat, ikind, lmax_0, l0_ikind, &
421 mp_gau_ikind, mp_rho, norm_g0l_h, &
422 Qlm_gg, Qlm_car, Qlm_tot, &
423 zet0_h, igrid_zet0_s, rpgf0_h, rpgf0_s, &
424 max_rpgf0_s, rho0_s_rs, rho0_s_gs)
425
426 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
427 REAL(dp), DIMENSION(:, :), OPTIONAL, POINTER :: g0_h, vg0_h
428 INTEGER, INTENT(IN), OPTIONAL :: iat, ikind
429 INTEGER, INTENT(OUT), OPTIONAL :: lmax_0, l0_ikind
430 TYPE(mpole_gau_overlap), OPTIONAL, POINTER :: mp_gau_ikind
431 TYPE(mpole_rho_atom), DIMENSION(:), OPTIONAL, &
432 POINTER :: mp_rho
433 REAL(dp), DIMENSION(:), OPTIONAL, POINTER :: norm_g0l_h
434 REAL(dp), DIMENSION(:, :, :), OPTIONAL, POINTER :: qlm_gg
435 REAL(dp), DIMENSION(:), OPTIONAL, POINTER :: qlm_car, qlm_tot
436 REAL(dp), INTENT(OUT), OPTIONAL :: zet0_h
437 INTEGER, INTENT(OUT), OPTIONAL :: igrid_zet0_s
438 REAL(dp), INTENT(OUT), OPTIONAL :: rpgf0_h, rpgf0_s, max_rpgf0_s
439 TYPE(pw_r3d_rs_type), OPTIONAL, POINTER :: rho0_s_rs
440 TYPE(pw_c1d_gs_type), OPTIONAL, POINTER :: rho0_s_gs
441
442 IF (ASSOCIATED(rho0_mpole)) THEN
443
444 IF (PRESENT(lmax_0)) lmax_0 = rho0_mpole%lmax_0
445 IF (PRESENT(mp_rho)) mp_rho => rho0_mpole%mp_rho
446 IF (PRESENT(norm_g0l_h)) norm_g0l_h => rho0_mpole%norm_g0l_h
447 IF (PRESENT(zet0_h)) zet0_h = rho0_mpole%zet0_h
448 IF (PRESENT(igrid_zet0_s)) igrid_zet0_s = rho0_mpole%igrid_zet0_s
449 IF (PRESENT(max_rpgf0_s)) max_rpgf0_s = rho0_mpole%max_rpgf0_s
450 IF (PRESENT(rho0_s_rs)) rho0_s_rs => rho0_mpole%rho0_s_rs
451 IF (PRESENT(rho0_s_gs)) rho0_s_gs => rho0_mpole%rho0_s_gs
452
453 IF (PRESENT(ikind)) THEN
454 IF (PRESENT(l0_ikind)) l0_ikind = rho0_mpole%lmax0_kind(ikind)
455 IF (PRESENT(mp_gau_ikind)) mp_gau_ikind => rho0_mpole%mp_gau(ikind)
456 IF (PRESENT(g0_h)) g0_h => rho0_mpole%mp_gau(ikind)%g0_h
457 IF (PRESENT(vg0_h)) vg0_h => rho0_mpole%mp_gau(ikind)%vg0_h
458 IF (PRESENT(qlm_gg)) qlm_gg => rho0_mpole%mp_gau(ikind)%Qlm_gg
459 IF (PRESENT(rpgf0_h)) rpgf0_h = rho0_mpole%mp_gau(ikind)%rpgf0_h
460 IF (PRESENT(rpgf0_s)) rpgf0_s = rho0_mpole%mp_gau(ikind)%rpgf0_s
461 END IF
462 IF (PRESENT(iat)) THEN
463 IF (PRESENT(qlm_car)) qlm_car => rho0_mpole%mp_rho(iat)%Qlm_car
464 IF (PRESENT(qlm_tot)) qlm_tot => rho0_mpole%mp_rho(iat)%Qlm_tot
465 END IF
466
467 ELSE
468 cpabort("The pointer rho0_mpole is not associated")
469 END IF
470
471 END SUBROUTINE get_rho0_mpole
472
473! **************************************************************************************************
474!> \brief ...
475!> \param mp_rho ...
476!> \param nchan_s ...
477!> \param nchan_c ...
478!> \param zeff ...
479! **************************************************************************************************
480 SUBROUTINE initialize_mpole_rho(mp_rho, nchan_s, nchan_c, zeff)
481
482 TYPE(mpole_rho_atom) :: mp_rho
483 INTEGER, INTENT(IN) :: nchan_s, nchan_c
484 REAL(kind=dp), INTENT(IN) :: zeff
485
486 CALL reallocate(mp_rho%Qlm_h, 1, nchan_s)
487 CALL reallocate(mp_rho%Qlm_s, 1, nchan_s)
488 CALL reallocate(mp_rho%Qlm_tot, 1, nchan_s)
489 CALL reallocate(mp_rho%Qlm_car, 1, nchan_c)
490
491 mp_rho%Qlm_h = 0.0_dp
492 mp_rho%Qlm_s = 0.0_dp
493 mp_rho%Qlm_tot = 0.0_dp
494 mp_rho%Qlm_car = 0.0_dp
495 mp_rho%Qlm_z = -2.0_dp*rootpi*zeff
496 mp_rho%Q0 = 0.0_dp
497
498 END SUBROUTINE initialize_mpole_rho
499
500! **************************************************************************************************
501!> \brief ...
502!> \param rho0_mpole ...
503!> \param unit_str ...
504!> \param output_unit ...
505! **************************************************************************************************
506 SUBROUTINE write_rho0_info(rho0_mpole, unit_str, output_unit)
507
508 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
509 CHARACTER(LEN=*), INTENT(IN) :: unit_str
510 INTEGER, INTENT(in) :: output_unit
511
512 INTEGER :: ikind, l, nkind
513 REAL(dp) :: conv
514
515 IF (ASSOCIATED(rho0_mpole)) THEN
516 conv = cp_unit_from_cp2k(1.0_dp, trim(unit_str))
517
518 WRITE (unit=output_unit, fmt="(/,T5,A,/)") &
519 "*** Compensation density charges data set ***"
520 WRITE (unit=output_unit, fmt="(T2,A,T35,f16.10)") &
521 "- Rho0 exponent :", rho0_mpole%zet0_h
522 WRITE (unit=output_unit, fmt="(T2,A,T35,I5)") &
523 "- Global max l :", rho0_mpole%lmax_0
524
525 WRITE (unit=output_unit, fmt="(T2,A)") &
526 "- Normalization constants for g0"
527 DO l = 0, rho0_mpole%lmax_0
528 WRITE (unit=output_unit, fmt="(T20,A,T31,I2,T38,A,f15.5)") &
529 "ang. mom.= ", l, " hard= ", rho0_mpole%norm_g0l_h(l)
530 END DO
531
532 nkind = SIZE(rho0_mpole%lmax0_kind, 1)
533 DO ikind = 1, nkind
534 WRITE (unit=output_unit, fmt="(/,T2,A,T55,I2)") &
535 "- rho0 max L and radii in "//trim(unit_str)// &
536 " for the atom kind :", ikind
537
538 WRITE (unit=output_unit, fmt="(T2,T20,A,T55,I5)") &
539 "=> l max :", rho0_mpole%lmax0_kind(ikind)
540
541 WRITE (unit=output_unit, fmt="(T2,T20,A,T55,f20.10)") &
542 "=> max radius of g0: ", &
543 rho0_mpole%mp_gau(ikind)%rpgf0_h*conv
544 END DO ! ikind
545
546 ELSE
547 WRITE (unit=output_unit, fmt="(/,T5,A,/)") &
548 ' WARNING: I cannot print rho0, it is not associated'
549 END IF
550
551 END SUBROUTINE write_rho0_info
552END MODULE qs_rho0_types
memory_utilities::reallocate
Definition memory_utilities.F:27
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_from_cp2k
real(kind=dp) function, public cp_unit_from_cp2k(value, unit_str, defaults, power)
converts from the internal cp2k units to the given unit
Definition cp_units.F:1179
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
mathconstants::rootpi
real(kind=dp), parameter, public rootpi
Definition mathconstants.F:114
mathconstants::fourpi
real(kind=dp), parameter, public fourpi
Definition mathconstants.F:113
memory_utilities
Utility routines for the memory handling.
Definition memory_utilities.F:14
pw_types
Definition pw_types.F:24
qs_grid_atom
Definition qs_grid_atom.F:8
qs_rho0_types
Definition qs_rho0_types.F:8
qs_rho0_types::allocate_multipoles
subroutine, public allocate_multipoles(mp_rho, natom, mp_gau, nkind)
...
Definition qs_rho0_types.F:95
qs_rho0_types::initialize_mpole_rho
subroutine, public initialize_mpole_rho(mp_rho, nchan_s, nchan_c, zeff)
...
Definition qs_rho0_types.F:481
qs_rho0_types::allocate_rho0_atom_rad
subroutine, public allocate_rho0_atom_rad(rho0_atom, nr, nchannels)
...
Definition qs_rho0_types.F:164
qs_rho0_types::calculate_g0
subroutine, public calculate_g0(rho0_mpole, grid_atom, ik)
...
Definition qs_rho0_types.F:212
qs_rho0_types::write_rho0_info
subroutine, public write_rho0_info(rho0_mpole, unit_str, output_unit)
...
Definition qs_rho0_types.F:507
qs_rho0_types::allocate_rho0_atom
subroutine, public allocate_rho0_atom(rho0_set, natom)
...
Definition qs_rho0_types.F:138
qs_rho0_types::allocate_rho0_mpole
subroutine, public allocate_rho0_mpole(rho0)
...
Definition qs_rho0_types.F:187
qs_rho0_types::deallocate_rho0_mpole
subroutine, public deallocate_rho0_mpole(rho0)
...
Definition qs_rho0_types.F:361
qs_rho0_types::get_rho0_mpole
subroutine, public get_rho0_mpole(rho0_mpole, g0_h, vg0_h, iat, ikind, lmax_0, l0_ikind, mp_gau_ikind, mp_rho, norm_g0l_h, qlm_gg, qlm_car, qlm_tot, zet0_h, igrid_zet0_s, rpgf0_h, rpgf0_s, max_rpgf0_s, rho0_s_rs, rho0_s_gs)
...
Definition qs_rho0_types.F:425
qs_rho0_types::deallocate_rho0_atom
subroutine, public deallocate_rho0_atom(rho0_atom_set)
...
Definition qs_rho0_types.F:328
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
whittaker
Calculates special integrals.
Definition whittaker.F:12
whittaker::whittaker_c0a
subroutine, public whittaker_c0a(wc, r, expa, erfa, alpha, l1, l2, n)
int(y^(2+l1+l2) * exp(-alpha*y*y),y=0..x) / x^(l2+1); wc(:) :: output r(:) :: coordinate expa(:) :: e...
Definition whittaker.F:52
whittaker::whittaker_ci
subroutine, public whittaker_ci(wc, r, expa, alpha, l, n)
int(y^(l+1) * exp(-alpha*y*y),y=x..infinity);
Definition whittaker.F:340
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_grid_atom::grid_atom_type
Definition qs_grid_atom.F:44
qs_rho0_types::mpole_gau_overlap
Definition qs_rho0_types.F:45
qs_rho0_types::mpole_rho_atom
Definition qs_rho0_types.F:35
qs_rho0_types::rho0_atom_type
Definition qs_rho0_types.F:67
qs_rho0_types::rho0_mpole_type
Definition qs_rho0_types.F:52
qs_rho_atom_types::rho_atom_coeff
Definition qs_rho_atom_types.F:19