(git:374b731)
Loading...
Searching...
No Matches
hartree_local_methods.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7! **************************************************************************************************
8MODULE hartree_local_methods
9 USE atomic_kind_types, ONLY: atomic_kind_type,&
10 get_atomic_kind
11 USE basis_set_types, ONLY: get_gto_basis_set,&
12 gto_basis_set_type
13 USE cell_types, ONLY: cell_type
14 USE cp_control_types, ONLY: dft_control_type
15 USE hartree_local_types, ONLY: allocate_ecoul_1center,&
16 ecoul_1center_type,&
17 hartree_local_type,&
18 set_ecoul_1c
19 USE kinds, ONLY: dp
20 USE mathconstants, ONLY: fourpi,&
21 pi
22 USE message_passing, ONLY: mp_para_env_type
23 USE orbital_pointers, ONLY: indso,&
24 nsoset
25 USE pw_env_types, ONLY: pw_env_get,&
26 pw_env_type
27 USE pw_poisson_types, ONLY: pw_poisson_periodic,&
28 pw_poisson_type
29 USE qs_charges_types, ONLY: qs_charges_type
30 USE qs_environment_types, ONLY: get_qs_env,&
31 qs_environment_type
32 USE qs_grid_atom, ONLY: grid_atom_type
33 USE qs_harmonics_atom, ONLY: get_none0_cg_list,&
34 harmonics_atom_type
35 USE qs_kind_types, ONLY: get_qs_kind,&
36 get_qs_kind_set,&
37 qs_kind_type
38 USE qs_local_rho_types, ONLY: get_local_rho,&
39 local_rho_type,&
40 rhoz_type
41 USE qs_rho0_types, ONLY: get_rho0_mpole,&
42 rho0_atom_type,&
43 rho0_mpole_type
44 USE qs_rho_atom_types, ONLY: get_rho_atom,&
45 rho_atom_coeff,&
46 rho_atom_type
47 USE util, ONLY: get_limit
48#include "./base/base_uses.f90"
49
50 IMPLICIT NONE
51
52 PRIVATE
53
54 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'hartree_local_methods'
55
56 ! Public Subroutine
57
58 PUBLIC :: init_coulomb_local, calculate_vh_1center, vh_1c_gg_integrals
59
60CONTAINS
61
62! **************************************************************************************************
63!> \brief ...
64!> \param hartree_local ...
65!> \param natom ...
66! **************************************************************************************************
67 SUBROUTINE init_coulomb_local(hartree_local, natom)
68
69 TYPE(hartree_local_type), POINTER :: hartree_local
70 INTEGER, INTENT(IN) :: natom
71
72 CHARACTER(len=*), PARAMETER :: routinen = 'init_coulomb_local'
73
74 INTEGER :: handle
75 TYPE(ecoul_1center_type), DIMENSION(:), POINTER :: ecoul_1c
76
77 CALL timeset(routinen, handle)
78
79 NULLIFY (ecoul_1c)
80 ! Allocate and Initialize 1-center Potentials and Integrals
81 CALL allocate_ecoul_1center(ecoul_1c, natom)
82 hartree_local%ecoul_1c => ecoul_1c
83
84 CALL timestop(handle)
85
86 END SUBROUTINE init_coulomb_local
87
88! **************************************************************************************************
89!> \brief Calculates Hartree potential for hard and soft densities (including
90!> nuclear charge and compensation charges) using numerical integration
91!> \param vrad_h ...
92!> \param vrad_s ...
93!> \param rrad_h ...
94!> \param rrad_s ...
95!> \param rrad_0 ...
96!> \param rrad_z ...
97!> \param grid_atom ...
98!> \par History
99!> 05.2012 JGH refactoring
100!> \author ??
101! **************************************************************************************************
102 SUBROUTINE calculate_vh_1center(vrad_h, vrad_s, rrad_h, rrad_s, rrad_0, rrad_z, grid_atom)
103
104 REAL(dp), DIMENSION(:, :), INTENT(INOUT) :: vrad_h, vrad_s
105 TYPE(rho_atom_coeff), DIMENSION(:), INTENT(IN) :: rrad_h, rrad_s
106 REAL(dp), DIMENSION(:, :), INTENT(IN) :: rrad_0
107 REAL(dp), DIMENSION(:), INTENT(IN) :: rrad_z
108 TYPE(grid_atom_type), POINTER :: grid_atom
109
110 CHARACTER(len=*), PARAMETER :: routinen = 'calculate_Vh_1center'
111
112 INTEGER :: handle, ir, iso, ispin, l_ang, &
113 max_s_harm, nchannels, nr, nspins
114 REAL(dp) :: i1_down, i1_up, i2_down, i2_up, prefactor
115 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: rho_1, rho_2
116 REAL(dp), DIMENSION(:), POINTER :: wr
117 REAL(dp), DIMENSION(:, :), POINTER :: oor2l, r2l
118
119 CALL timeset(routinen, handle)
120
121 nr = grid_atom%nr
122 max_s_harm = SIZE(vrad_h, 2)
123 nspins = SIZE(rrad_h, 1)
124 nchannels = SIZE(rrad_0, 2)
125
126 r2l => grid_atom%rad2l
127 oor2l => grid_atom%oorad2l
128 wr => grid_atom%wr
129
130 ALLOCATE (rho_1(nr, max_s_harm), rho_2(nr, max_s_harm))
131 rho_1 = 0.0_dp
132 rho_2 = 0.0_dp
133
134 ! Case lm = 0
135 rho_1(:, 1) = rrad_z(:)
136 rho_2(:, 1) = rrad_0(:, 1)
137
138 DO iso = 2, nchannels
139 rho_2(:, iso) = rrad_0(:, iso)
140 END DO
141
142 DO iso = 1, max_s_harm
143 DO ispin = 1, nspins
144 rho_1(:, iso) = rho_1(:, iso) + rrad_h(ispin)%r_coef(:, iso)
145 rho_2(:, iso) = rho_2(:, iso) + rrad_s(ispin)%r_coef(:, iso)
146 END DO
147
148 l_ang = indso(1, iso)
149 prefactor = fourpi/(2._dp*l_ang + 1._dp)
150
151 rho_1(:, iso) = rho_1(:, iso)*wr(:)
152 rho_2(:, iso) = rho_2(:, iso)*wr(:)
153
154 i1_up = 0.0_dp
155 i1_down = 0.0_dp
156 i2_up = 0.0_dp
157 i2_down = 0.0_dp
158
159 i1_up = r2l(nr, l_ang)*rho_1(nr, iso)
160 i2_up = r2l(nr, l_ang)*rho_2(nr, iso)
161
162 DO ir = nr - 1, 1, -1
163 i1_down = i1_down + oor2l(ir, l_ang + 1)*rho_1(ir, iso)
164 i2_down = i2_down + oor2l(ir, l_ang + 1)*rho_2(ir, iso)
165 END DO
166
167 vrad_h(nr, iso) = vrad_h(nr, iso) + prefactor* &
168 (oor2l(nr, l_ang + 1)*i1_up + r2l(nr, l_ang)*i1_down)
169 vrad_s(nr, iso) = vrad_s(nr, iso) + prefactor* &
170 (oor2l(nr, l_ang + 1)*i2_up + r2l(nr, l_ang)*i2_down)
171
172 DO ir = nr - 1, 1, -1
173 i1_up = i1_up + r2l(ir, l_ang)*rho_1(ir, iso)
174 i1_down = i1_down - oor2l(ir, l_ang + 1)*rho_1(ir, iso)
175 i2_up = i2_up + r2l(ir, l_ang)*rho_2(ir, iso)
176 i2_down = i2_down - oor2l(ir, l_ang + 1)*rho_2(ir, iso)
177
178 vrad_h(ir, iso) = vrad_h(ir, iso) + prefactor* &
179 (oor2l(ir, l_ang + 1)*i1_up + r2l(ir, l_ang)*i1_down)
180 vrad_s(ir, iso) = vrad_s(ir, iso) + prefactor* &
181 (oor2l(ir, l_ang + 1)*i2_up + r2l(ir, l_ang)*i2_down)
182
183 END DO
184
185 END DO
186
187 DEALLOCATE (rho_1, rho_2)
188
189 CALL timestop(handle)
190
191 END SUBROUTINE calculate_vh_1center
192
193! **************************************************************************************************
194!> \brief Calculates one center GAPW Hartree energies and matrix elements
195!> Hartree potentials are input
196!> Takes possible background charge into account
197!> Special case for densities without core charge
198!> \param qs_env ...
199!> \param energy_hartree_1c ...
200!> \param ecoul_1c ...
201!> \param local_rho_set ...
202!> \param para_env ...
203!> \param tddft ...
204!> \param local_rho_set_2nd ...
205!> \param core_2nd ...
206!> \par History
207!> 05.2012 JGH refactoring
208!> \author ??
209! **************************************************************************************************
210 SUBROUTINE vh_1c_gg_integrals(qs_env, energy_hartree_1c, ecoul_1c, local_rho_set, para_env, tddft, local_rho_set_2nd, &
211 core_2nd)
212
213 TYPE(qs_environment_type), POINTER :: qs_env
214 REAL(kind=dp), INTENT(out) :: energy_hartree_1c
215 TYPE(ecoul_1center_type), DIMENSION(:), POINTER :: ecoul_1c
216 TYPE(local_rho_type), POINTER :: local_rho_set
217 TYPE(mp_para_env_type), POINTER :: para_env
218 LOGICAL, INTENT(IN) :: tddft
219 TYPE(local_rho_type), OPTIONAL, POINTER :: local_rho_set_2nd
220 LOGICAL, INTENT(IN), OPTIONAL :: core_2nd
221
222 CHARACTER(LEN=*), PARAMETER :: routinen = 'Vh_1c_gg_integrals'
223
224 INTEGER :: bo(2), handle, iat, iatom, ikind, ipgf1, is1, iset1, iso, l_ang, llmax, lmax0, &
225 lmax0_2nd, lmax_0, m1, max_iso, max_iso_not0, max_s_harm, maxl, maxso, mepos, n1, nat, &
226 nchan_0, nkind, nr, nset, nsotot, nspins, num_pe
227 INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list
228 INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: cg_list
229 INTEGER, DIMENSION(:), POINTER :: atom_list, lmax, lmin, npgf
230 LOGICAL :: core_charge, l_2nd_local_rho, &
231 my_core_2nd, my_periodic, paw_atom
232 REAL(dp) :: back_ch, factor
233 REAL(dp), ALLOCATABLE, DIMENSION(:) :: gexp, sqrtwr
234 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: avh1b_00, avh1b_hh, avh1b_ss, g0_h_w
235 REAL(dp), DIMENSION(:), POINTER :: rrad_z, vrrad_z
236 REAL(dp), DIMENSION(:, :), POINTER :: g0_h, g0_h_2nd, gsph, rrad_0, vh1_h, &
237 vh1_s, vrrad_0, zet
238 REAL(dp), DIMENSION(:, :, :), POINTER :: my_cg, qlm_gg, qlm_gg_2nd
239 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
240 TYPE(cell_type), POINTER :: cell
241 TYPE(dft_control_type), POINTER :: dft_control
242 TYPE(grid_atom_type), POINTER :: grid_atom
243 TYPE(gto_basis_set_type), POINTER :: basis_1c
244 TYPE(harmonics_atom_type), POINTER :: harmonics
245 TYPE(pw_env_type), POINTER :: pw_env
246 TYPE(pw_poisson_type), POINTER :: poisson_env
247 TYPE(qs_charges_type), POINTER :: qs_charges
248 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
249 TYPE(rho0_atom_type), DIMENSION(:), POINTER :: rho0_atom_set, rho0_atom_set_2nd
250 TYPE(rho0_mpole_type), POINTER :: rho0_mpole, rho0_mpole_2nd
251 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set, rho_atom_set_2nd
252 TYPE(rho_atom_type), POINTER :: rho_atom
253 TYPE(rhoz_type), DIMENSION(:), POINTER :: rhoz_set, rhoz_set_2nd
254
255 CALL timeset(routinen, handle)
256
257 NULLIFY (cell, dft_control, poisson_env, pw_env, qs_charges)
258 NULLIFY (atomic_kind_set, qs_kind_set, rho_atom_set, rho0_atom_set)
259 NULLIFY (rho0_mpole, rhoz_set)
260 NULLIFY (atom_list, grid_atom, harmonics)
261 NULLIFY (basis_1c, lmin, lmax, npgf, zet)
262 NULLIFY (gsph)
263
264 CALL get_qs_env(qs_env=qs_env, &
265 cell=cell, dft_control=dft_control, &
266 atomic_kind_set=atomic_kind_set, &
267 qs_kind_set=qs_kind_set, &
268 pw_env=pw_env, qs_charges=qs_charges)
269
270 CALL pw_env_get(pw_env, poisson_env=poisson_env)
271 my_periodic = (poisson_env%method == pw_poisson_periodic)
272
273 back_ch = qs_charges%background*cell%deth
274
275 ! rhoz_set is not accessed in TDDFT
276 CALL get_local_rho(local_rho_set, rho_atom_set, rho0_atom_set, rho0_mpole, rhoz_set) ! for integral space
277
278 ! for forces we need a second local_rho_set
279 l_2nd_local_rho = .false.
280 IF (PRESENT(local_rho_set_2nd)) THEN ! for potential
281 l_2nd_local_rho = .true.
282 NULLIFY (rho_atom_set_2nd, rho0_atom_set_2nd, rhoz_set_2nd) ! for potential
283 CALL get_local_rho(local_rho_set_2nd, rho_atom_set_2nd, rho0_atom_set_2nd, rho0_mpole_2nd, rhoz_set=rhoz_set_2nd)
284 END IF
285
286 nkind = SIZE(atomic_kind_set, 1)
287 nspins = dft_control%nspins
288
289 core_charge = .NOT. tddft ! for forces mixed version
290 my_core_2nd = .true.
291 IF (PRESENT(core_2nd)) my_core_2nd = .NOT. core_2nd ! if my_core_2nd true, include core charge
292
293 ! The aim of the following code was to return immediately if the subroutine
294 ! was called for triplet excited states in spin-restricted case. This check
295 ! is also performed before invocation of this subroutine. It should be save
296 ! to remove the optional argument 'do_triplet' from the subroutine interface.
297 !IF (tddft) THEN
298 ! CPASSERT(PRESENT(do_triplet))
299 ! IF (nspins == 1 .AND. do_triplet) RETURN
300 !END IF
301
302 CALL get_qs_kind_set(qs_kind_set, maxg_iso_not0=max_iso)
303 CALL get_rho0_mpole(rho0_mpole=rho0_mpole, lmax_0=lmax_0)
304
305 ! Put to 0 the local hartree energy contribution from 1 center integrals
306 energy_hartree_1c = 0.0_dp
307
308 ! Here starts the loop over all the atoms
309 DO ikind = 1, nkind
310
311 CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=nat)
312 CALL get_qs_kind(qs_kind_set(ikind), &
313 grid_atom=grid_atom, &
314 harmonics=harmonics, ngrid_rad=nr, &
315 max_iso_not0=max_iso_not0, paw_atom=paw_atom)
316 CALL get_qs_kind(qs_kind_set(ikind), &
317 basis_set=basis_1c, basis_type="GAPW_1C")
318
319 IF (paw_atom) THEN
320!=========== PAW ===============
321 CALL get_gto_basis_set(gto_basis_set=basis_1c, lmax=lmax, lmin=lmin, &
322 maxso=maxso, npgf=npgf, maxl=maxl, &
323 nset=nset, zet=zet)
324
325 max_s_harm = harmonics%max_s_harm
326 llmax = harmonics%llmax
327
328 nsotot = maxso*nset
329 ALLOCATE (gsph(nr, nsotot))
330 ALLOCATE (gexp(nr))
331 ALLOCATE (sqrtwr(nr), g0_h_w(nr, 0:lmax_0))
332
333 NULLIFY (vh1_h, vh1_s)
334 ALLOCATE (vh1_h(nr, max_iso_not0))
335 ALLOCATE (vh1_s(nr, max_iso_not0))
336
337 ALLOCATE (avh1b_hh(nsotot, nsotot))
338 ALLOCATE (avh1b_ss(nsotot, nsotot))
339 ALLOCATE (avh1b_00(nsotot, nsotot))
340 ALLOCATE (cg_list(2, nsoset(maxl)**2, max_s_harm), cg_n_list(max_s_harm))
341
342 NULLIFY (qlm_gg, g0_h)
343 CALL get_rho0_mpole(rho0_mpole=rho0_mpole, ikind=ikind, &
344 l0_ikind=lmax0, &
345 qlm_gg=qlm_gg, g0_h=g0_h) ! Qlm_gg of density
346
347 IF (PRESENT(local_rho_set_2nd)) THEN ! for potential
348 NULLIFY (qlm_gg_2nd, g0_h_2nd)
349 CALL get_rho0_mpole(rho0_mpole=rho0_mpole_2nd, ikind=ikind, &
350 l0_ikind=lmax0_2nd, &
351 qlm_gg=qlm_gg_2nd, g0_h=g0_h_2nd) ! Qlm_gg of density
352 END IF
353 nchan_0 = nsoset(lmax0)
354
355 IF (nchan_0 > max_iso_not0) cpabort("channels for rho0 > # max of spherical harmonics")
356
357 NULLIFY (rrad_z, my_cg)
358 my_cg => harmonics%my_CG
359
360 ! set to zero temporary arrays
361 sqrtwr = 0.0_dp
362 g0_h_w = 0.0_dp
363 gexp = 0.0_dp
364 gsph = 0.0_dp
365
366 sqrtwr(1:nr) = sqrt(grid_atom%wr(1:nr))
367 DO l_ang = 0, lmax0
368 g0_h_w(1:nr, l_ang) = g0_h(1:nr, l_ang)*grid_atom%wr(1:nr)
369 END DO
370
371 m1 = 0
372 DO iset1 = 1, nset
373 n1 = nsoset(lmax(iset1))
374 DO ipgf1 = 1, npgf(iset1)
375 gexp(1:nr) = exp(-zet(ipgf1, iset1)*grid_atom%rad2(1:nr))*sqrtwr(1:nr)
376 DO is1 = nsoset(lmin(iset1) - 1) + 1, nsoset(lmax(iset1))
377 iso = is1 + (ipgf1 - 1)*n1 + m1
378 l_ang = indso(1, is1)
379 gsph(1:nr, iso) = grid_atom%rad2l(1:nr, l_ang)*gexp(1:nr)
380 END DO ! is1
381 END DO ! ipgf1
382 m1 = m1 + maxso
383 END DO ! iset1
384
385 ! Distribute the atoms of this kind
386 num_pe = para_env%num_pe
387 mepos = para_env%mepos
388 bo = get_limit(nat, num_pe, mepos)
389
390 DO iat = bo(1), bo(2) !1,nat
391 iatom = atom_list(iat)
392 rho_atom => rho_atom_set(iatom)
393
394 NULLIFY (rrad_z, vrrad_z, rrad_0, vrrad_0)
395 IF (core_charge) THEN
396 rrad_z => rhoz_set(ikind)%r_coef ! for density
397 END IF
398 IF (my_core_2nd) THEN
399 IF (l_2nd_local_rho) THEN
400 vrrad_z => rhoz_set_2nd(ikind)%vr_coef ! for potential
401 ELSE
402 vrrad_z => rhoz_set(ikind)%vr_coef ! for potential
403 END IF
404 END IF
405 rrad_0 => rho0_atom_set(iatom)%rho0_rad_h%r_coef ! for density
406 vrrad_0 => rho0_atom_set(iatom)%vrho0_rad_h%r_coef
407 IF (l_2nd_local_rho) THEN
408 rho_atom => rho_atom_set_2nd(iatom)
409 vrrad_0 => rho0_atom_set_2nd(iatom)%vrho0_rad_h%r_coef ! for potential
410 END IF
411 IF (my_periodic .AND. back_ch .GT. 1.e-3_dp) THEN
412 factor = -2.0_dp*pi/3.0_dp*sqrt(fourpi)*qs_charges%background
413 ELSE
414 factor = 0._dp
415 END IF
416
417 CALL vh_1c_atom_potential(rho_atom, vrrad_0, &
418 grid_atom, my_core_2nd, vrrad_z, vh1_h, vh1_s, & ! core charge for potential (2nd)
419 nchan_0, nspins, max_iso_not0, factor)
420
421 IF (l_2nd_local_rho) rho_atom => rho_atom_set(iatom) ! rho_atom for density
422
423 CALL vh_1c_atom_energy(energy_hartree_1c, ecoul_1c, rho_atom, rrad_0, &
424 grid_atom, iatom, core_charge, rrad_z, vh1_h, vh1_s, & ! core charge for density
425 nchan_0, nspins, max_iso_not0)
426
427 IF (l_2nd_local_rho) rho_atom => rho_atom_set_2nd(iatom) ! rho_atom for potential (2nd)
428
429 CALL vh_1c_atom_integrals(rho_atom, & ! results (int_local_h and int_local_s) written on rho_atom_2nd
430 ! int_local_h and int_local_s are used in update_ks_atom
431 ! on int_local_h mixed core / non-core
432 avh1b_hh, avh1b_ss, avh1b_00, vh1_h, vh1_s, max_iso_not0, &
433 max_s_harm, llmax, cg_list, cg_n_list, &
434 nset, npgf, lmin, lmax, nsotot, maxso, nspins, nchan_0, gsph, &
435 g0_h_w, my_cg, qlm_gg) ! Qlm_gg for density from local_rho_set
436
437 END DO ! iat
438
439 DEALLOCATE (avh1b_hh)
440 DEALLOCATE (avh1b_ss)
441 DEALLOCATE (avh1b_00)
442 DEALLOCATE (vh1_h, vh1_s)
443 DEALLOCATE (cg_list, cg_n_list)
444 DEALLOCATE (gsph)
445 DEALLOCATE (gexp)
446 DEALLOCATE (sqrtwr, g0_h_w)
447
448 ELSE
449!=========== NO PAW ===============
450! This term is taken care of using the core density as in GPW
451 cycle
452 END IF ! paw
453 END DO ! ikind
454
455 CALL para_env%sum(energy_hartree_1c)
456
457 CALL timestop(handle)
458
459 END SUBROUTINE vh_1c_gg_integrals
460
461! **************************************************************************************************
462
463! **************************************************************************************************
464!> \brief ...
465!> \param rho_atom ...
466!> \param vrrad_0 ...
467!> \param grid_atom ...
468!> \param core_charge ...
469!> \param vrrad_z ...
470!> \param Vh1_h ...
471!> \param Vh1_s ...
472!> \param nchan_0 ...
473!> \param nspins ...
474!> \param max_iso_not0 ...
475!> \param bfactor ...
476! **************************************************************************************************
477 SUBROUTINE vh_1c_atom_potential(rho_atom, vrrad_0, &
478 grid_atom, core_charge, vrrad_z, Vh1_h, Vh1_s, &
479 nchan_0, nspins, max_iso_not0, bfactor)
480
481 TYPE(rho_atom_type), POINTER :: rho_atom
482 REAL(dp), DIMENSION(:, :), POINTER :: vrrad_0
483 TYPE(grid_atom_type), POINTER :: grid_atom
484 LOGICAL, INTENT(IN) :: core_charge
485 REAL(dp), DIMENSION(:), POINTER :: vrrad_z
486 REAL(dp), DIMENSION(:, :), POINTER :: vh1_h, vh1_s
487 INTEGER, INTENT(IN) :: nchan_0, nspins, max_iso_not0
488 REAL(dp), INTENT(IN) :: bfactor
489
490 INTEGER :: ir, iso, ispin, nr
491 TYPE(rho_atom_coeff), DIMENSION(:), POINTER :: vr_h, vr_s
492
493 nr = grid_atom%nr
494
495 NULLIFY (vr_h, vr_s)
496 CALL get_rho_atom(rho_atom=rho_atom, vrho_rad_h=vr_h, vrho_rad_s=vr_s)
497
498 vh1_h = 0.0_dp
499 vh1_s = 0.0_dp
500
501 IF (core_charge) vh1_h(:, 1) = vrrad_z(:)
502
503 DO iso = 1, nchan_0
504 vh1_s(:, iso) = vrrad_0(:, iso)
505 END DO
506
507 DO ispin = 1, nspins
508 DO iso = 1, max_iso_not0
509 vh1_h(:, iso) = vh1_h(:, iso) + vr_h(ispin)%r_coef(:, iso)
510 vh1_s(:, iso) = vh1_s(:, iso) + vr_s(ispin)%r_coef(:, iso)
511 END DO
512 END DO
513
514 IF (bfactor /= 0._dp) THEN
515 DO ir = 1, nr
516 vh1_h(ir, 1) = vh1_h(ir, 1) + bfactor*grid_atom%rad2(ir)*grid_atom%wr(ir)
517 vh1_s(ir, 1) = vh1_s(ir, 1) + bfactor*grid_atom%rad2(ir)*grid_atom%wr(ir)
518 END DO
519 END IF
520
521 END SUBROUTINE vh_1c_atom_potential
522
523! **************************************************************************************************
524
525! **************************************************************************************************
526!> \brief ...
527!> \param energy_hartree_1c ...
528!> \param ecoul_1c ...
529!> \param rho_atom ...
530!> \param rrad_0 ...
531!> \param grid_atom ...
532!> \param iatom ...
533!> \param core_charge ...
534!> \param rrad_z ...
535!> \param Vh1_h ...
536!> \param Vh1_s ...
537!> \param nchan_0 ...
538!> \param nspins ...
539!> \param max_iso_not0 ...
540! **************************************************************************************************
541 SUBROUTINE vh_1c_atom_energy(energy_hartree_1c, ecoul_1c, rho_atom, rrad_0, &
542 grid_atom, iatom, core_charge, rrad_z, Vh1_h, Vh1_s, &
543 nchan_0, nspins, max_iso_not0)
544
545 REAL(dp), INTENT(INOUT) :: energy_hartree_1c
546 TYPE(ecoul_1center_type), DIMENSION(:), POINTER :: ecoul_1c
547 TYPE(rho_atom_type), POINTER :: rho_atom
548 REAL(dp), DIMENSION(:, :), POINTER :: rrad_0
549 TYPE(grid_atom_type), POINTER :: grid_atom
550 INTEGER, INTENT(IN) :: iatom
551 LOGICAL, INTENT(IN) :: core_charge
552 REAL(dp), DIMENSION(:), POINTER :: rrad_z
553 REAL(dp), DIMENSION(:, :), POINTER :: vh1_h, vh1_s
554 INTEGER, INTENT(IN) :: nchan_0, nspins, max_iso_not0
555
556 INTEGER :: iso, ispin, nr
557 REAL(dp) :: ecoul_1_0, ecoul_1_h, ecoul_1_s, &
558 ecoul_1_z
559 TYPE(rho_atom_coeff), DIMENSION(:), POINTER :: r_h, r_s
560
561 nr = grid_atom%nr
562
563 NULLIFY (r_h, r_s)
564 CALL get_rho_atom(rho_atom=rho_atom, rho_rad_h=r_h, rho_rad_s=r_s)
565
566 ! Calculate the contributions to Ecoul coming from Vh1_h*rhoz
567 ecoul_1_z = 0.0_dp
568 IF (core_charge) THEN
569 ecoul_1_z = 0.5_dp*sum(vh1_h(:, 1)*rrad_z(:)*grid_atom%wr(:))
570 END IF
571
572 ! Calculate the contributions to Ecoul coming from Vh1_s*rho0
573 ecoul_1_0 = 0.0_dp
574 DO iso = 1, nchan_0
575 ecoul_1_0 = ecoul_1_0 + 0.5_dp*sum(vh1_s(:, iso)*rrad_0(:, iso)*grid_atom%wr(:))
576 END DO
577
578 ! Calculate the contributions to Ecoul coming from Vh1_h*rho1_h and Vh1_s*rho1_s
579 ecoul_1_s = 0.0_dp
580 ecoul_1_h = 0.0_dp
581 DO ispin = 1, nspins
582 DO iso = 1, max_iso_not0
583 ecoul_1_s = ecoul_1_s + 0.5_dp*sum(vh1_s(:, iso)*r_s(ispin)%r_coef(:, iso)*grid_atom%wr(:))
584 ecoul_1_h = ecoul_1_h + 0.5_dp*sum(vh1_h(:, iso)*r_h(ispin)%r_coef(:, iso)*grid_atom%wr(:))
585 END DO
586 END DO
587
588 CALL set_ecoul_1c(ecoul_1c, iatom, ecoul_1_z=ecoul_1_z, ecoul_1_0=ecoul_1_0)
589 CALL set_ecoul_1c(ecoul_1c=ecoul_1c, iatom=iatom, ecoul_1_h=ecoul_1_h, ecoul_1_s=ecoul_1_s)
590
591 energy_hartree_1c = energy_hartree_1c + ecoul_1_z - ecoul_1_0
592 energy_hartree_1c = energy_hartree_1c + ecoul_1_h - ecoul_1_s
593
594 END SUBROUTINE vh_1c_atom_energy
595
596!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
597
598! **************************************************************************************************
599!> \brief ...
600!> \param rho_atom ...
601!> \param aVh1b_hh ...
602!> \param aVh1b_ss ...
603!> \param aVh1b_00 ...
604!> \param Vh1_h ...
605!> \param Vh1_s ...
606!> \param max_iso_not0 ...
607!> \param max_s_harm ...
608!> \param llmax ...
609!> \param cg_list ...
610!> \param cg_n_list ...
611!> \param nset ...
612!> \param npgf ...
613!> \param lmin ...
614!> \param lmax ...
615!> \param nsotot ...
616!> \param maxso ...
617!> \param nspins ...
618!> \param nchan_0 ...
619!> \param gsph ...
620!> \param g0_h_w ...
621!> \param my_CG ...
622!> \param Qlm_gg ...
623! **************************************************************************************************
624 SUBROUTINE vh_1c_atom_integrals(rho_atom, &
625 aVh1b_hh, aVh1b_ss, aVh1b_00, Vh1_h, Vh1_s, max_iso_not0, &
626 max_s_harm, llmax, cg_list, cg_n_list, &
627 nset, npgf, lmin, lmax, nsotot, maxso, nspins, nchan_0, gsph, &
628 g0_h_w, my_CG, Qlm_gg)
629
630 TYPE(rho_atom_type), POINTER :: rho_atom
631 REAL(dp), DIMENSION(:, :) :: avh1b_hh, avh1b_ss, avh1b_00
632 REAL(dp), DIMENSION(:, :), POINTER :: vh1_h, vh1_s
633 INTEGER, INTENT(IN) :: max_iso_not0, max_s_harm, llmax
634 INTEGER, DIMENSION(:, :, :) :: cg_list
635 INTEGER, DIMENSION(:) :: cg_n_list
636 INTEGER, INTENT(IN) :: nset
637 INTEGER, DIMENSION(:), POINTER :: npgf, lmin, lmax
638 INTEGER, INTENT(IN) :: nsotot, maxso, nspins, nchan_0
639 REAL(dp), DIMENSION(:, :), POINTER :: gsph
640 REAL(dp), DIMENSION(:, 0:) :: g0_h_w
641 REAL(dp), DIMENSION(:, :, :), POINTER :: my_cg, qlm_gg
642
643 INTEGER :: icg, ipgf1, ipgf2, ir, is1, is2, iset1, &
644 iset2, iso, iso1, iso2, ispin, l_ang, &
645 m1, m2, max_iso_not0_local, n1, n2, nr
646 REAL(dp) :: gvg_0, gvg_h, gvg_s
647 TYPE(rho_atom_coeff), DIMENSION(:), POINTER :: int_local_h, int_local_s
648
649 NULLIFY (int_local_h, int_local_s)
650 CALL get_rho_atom(rho_atom=rho_atom, &
651 ga_vlocal_gb_h=int_local_h, &
652 ga_vlocal_gb_s=int_local_s)
653
654 ! Calculate the integrals of the potential with 2 primitives
655 avh1b_hh = 0.0_dp
656 avh1b_ss = 0.0_dp
657 avh1b_00 = 0.0_dp
658
659 nr = SIZE(gsph, 1)
660
661 m1 = 0
662 DO iset1 = 1, nset
663 m2 = 0
664 DO iset2 = 1, nset
665 CALL get_none0_cg_list(my_cg, lmin(iset1), lmax(iset1), lmin(iset2), lmax(iset2), &
666 max_s_harm, llmax, cg_list, cg_n_list, max_iso_not0_local)
667
668 n1 = nsoset(lmax(iset1))
669 DO ipgf1 = 1, npgf(iset1)
670 n2 = nsoset(lmax(iset2))
671 DO ipgf2 = 1, npgf(iset2)
672 ! with contributions to V1_s*rho0
673 DO iso = 1, nchan_0
674 l_ang = indso(1, iso)
675 gvg_0 = sum(vh1_s(:, iso)*g0_h_w(:, l_ang))
676 DO icg = 1, cg_n_list(iso)
677 is1 = cg_list(1, icg, iso)
678 is2 = cg_list(2, icg, iso)
679
680 iso1 = is1 + n1*(ipgf1 - 1) + m1
681 iso2 = is2 + n2*(ipgf2 - 1) + m2
682 gvg_h = 0.0_dp
683 gvg_s = 0.0_dp
684
685 DO ir = 1, nr
686 gvg_h = gvg_h + gsph(ir, iso1)*gsph(ir, iso2)*vh1_h(ir, iso)
687 gvg_s = gvg_s + gsph(ir, iso1)*gsph(ir, iso2)*vh1_s(ir, iso)
688 END DO ! ir
689
690 avh1b_hh(iso1, iso2) = avh1b_hh(iso1, iso2) + gvg_h*my_cg(is1, is2, iso)
691 avh1b_ss(iso1, iso2) = avh1b_ss(iso1, iso2) + gvg_s*my_cg(is1, is2, iso)
692 avh1b_00(iso1, iso2) = avh1b_00(iso1, iso2) + gvg_0*qlm_gg(iso1, iso2, iso)
693
694 END DO !icg
695 END DO ! iso
696 ! without contributions to V1_s*rho0
697 DO iso = nchan_0 + 1, max_iso_not0
698 DO icg = 1, cg_n_list(iso)
699 is1 = cg_list(1, icg, iso)
700 is2 = cg_list(2, icg, iso)
701
702 iso1 = is1 + n1*(ipgf1 - 1) + m1
703 iso2 = is2 + n2*(ipgf2 - 1) + m2
704 gvg_h = 0.0_dp
705 gvg_s = 0.0_dp
706
707 DO ir = 1, nr
708 gvg_h = gvg_h + gsph(ir, iso1)*gsph(ir, iso2)*vh1_h(ir, iso)
709 gvg_s = gvg_s + gsph(ir, iso1)*gsph(ir, iso2)*vh1_s(ir, iso)
710 END DO ! ir
711
712 avh1b_hh(iso1, iso2) = avh1b_hh(iso1, iso2) + gvg_h*my_cg(is1, is2, iso)
713 avh1b_ss(iso1, iso2) = avh1b_ss(iso1, iso2) + gvg_s*my_cg(is1, is2, iso)
714
715 END DO !icg
716 END DO ! iso
717 END DO ! ipgf2
718 END DO ! ipgf1
719 m2 = m2 + maxso
720 END DO ! iset2
721 m1 = m1 + maxso
722 END DO !iset1
723 DO ispin = 1, nspins
724 CALL daxpy(nsotot*nsotot, 1.0_dp, avh1b_hh, 1, int_local_h(ispin)%r_coef, 1)
725 CALL daxpy(nsotot*nsotot, 1.0_dp, avh1b_ss, 1, int_local_s(ispin)%r_coef, 1)
726 CALL daxpy(nsotot*nsotot, -1.0_dp, avh1b_00, 1, int_local_h(ispin)%r_coef, 1)
727 CALL daxpy(nsotot*nsotot, -1.0_dp, avh1b_00, 1, int_local_s(ispin)%r_coef, 1)
728 END DO ! ispin
729
730 END SUBROUTINE vh_1c_atom_integrals
731
732!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
733
734END MODULE hartree_local_methods
735
qs_harmonics_atom::get_none0_cg_list
Definition qs_harmonics_atom.F:54
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
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)
...
Definition basis_set_types.F:615
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
hartree_local_methods
Definition hartree_local_methods.F:8
hartree_local_methods::init_coulomb_local
subroutine, public init_coulomb_local(hartree_local, natom)
...
Definition hartree_local_methods.F:68
hartree_local_methods::vh_1c_gg_integrals
subroutine, public vh_1c_gg_integrals(qs_env, energy_hartree_1c, ecoul_1c, local_rho_set, para_env, tddft, local_rho_set_2nd, core_2nd)
Calculates one center GAPW Hartree energies and matrix elements Hartree potentials are input Takes po...
Definition hartree_local_methods.F:212
hartree_local_methods::calculate_vh_1center
subroutine, public calculate_vh_1center(vrad_h, vrad_s, rrad_h, rrad_s, rrad_0, rrad_z, grid_atom)
Calculates Hartree potential for hard and soft densities (including nuclear charge and compensation c...
Definition hartree_local_methods.F:103
hartree_local_types
Definition hartree_local_types.F:8
hartree_local_types::allocate_ecoul_1center
subroutine, public allocate_ecoul_1center(ecoul_1c, natom)
...
Definition hartree_local_types.F:58
hartree_local_types::set_ecoul_1c
subroutine, public set_ecoul_1c(ecoul_1c, iatom, ecoul_1_h, ecoul_1_s, ecoul_1_z, ecoul_1_0)
...
Definition hartree_local_types.F:165
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::fourpi
real(kind=dp), parameter, public fourpi
Definition mathconstants.F:113
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
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
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
pw_poisson_types::pw_poisson_periodic
integer, parameter, public pw_poisson_periodic
Definition pw_poisson_types.F:66
qs_charges_types
container for information about total charges on the grids
Definition qs_charges_types.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
qs_grid_atom
Definition qs_grid_atom.F:8
qs_harmonics_atom
Definition qs_harmonics_atom.F:8
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, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, 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_r3d_rs_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, floating, name, element_symbol, pao_basis_size, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:451
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)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:864
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_local_rho_types::get_local_rho
subroutine, public get_local_rho(local_rho_set, rho_atom_set, rho0_atom_set, rho0_mpole, rhoz_set)
...
Definition qs_local_rho_types.F:173
qs_rho0_types
Definition qs_rho0_types.F:8
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_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_rho_atom_types::get_rho_atom
subroutine, public get_rho_atom(rho_atom, cpc_h, cpc_s, rho_rad_h, rho_rad_s, drho_rad_h, drho_rad_s, vrho_rad_h, vrho_rad_s, rho_rad_h_d, rho_rad_s_d, ga_vlocal_gb_h, ga_vlocal_gb_s, int_scr_h, int_scr_s)
...
Definition qs_rho_atom_types.F:195
util
All kind of helpful little routines.
Definition util.F:14
util::get_limit
pure integer function, dimension(2), public get_limit(m, n, me)
divide m entries into n parts, return size of part me
Definition util.F:333
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:71
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_control_types::dft_control_type
Definition cp_control_types.F:559
hartree_local_types::ecoul_1center_type
Definition hartree_local_types.F:25
hartree_local_types::hartree_local_type
Definition hartree_local_types.F:34
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_poisson_types::pw_poisson_type
environment for the poisson solver
Definition pw_poisson_types.F:122
qs_charges_types::qs_charges_type
Container for information about total charges on the grids.
Definition qs_charges_types.F:41
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
qs_grid_atom::grid_atom_type
Definition qs_grid_atom.F:44
qs_harmonics_atom::harmonics_atom_type
Definition qs_harmonics_atom.F:32
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:43
qs_local_rho_types::rhoz_type
Definition qs_local_rho_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
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23