Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 : ! **************************************************************************************************
8 : MODULE 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_cneo_methods, ONLY: Vh_1c_nuc_integrals,&
31 : calculate_rhoz_cneo
32 : USE qs_cneo_types, ONLY: cneo_potential_type,&
33 : rhoz_cneo_type
34 : USE qs_environment_types, ONLY: get_qs_env,&
35 : qs_environment_type
36 : USE qs_grid_atom, ONLY: grid_atom_type
37 : USE qs_harmonics_atom, ONLY: get_none0_cg_list,&
38 : harmonics_atom_type
39 : USE qs_kind_types, ONLY: get_qs_kind,&
40 : get_qs_kind_set,&
41 : qs_kind_type
42 : USE qs_local_rho_types, ONLY: get_local_rho,&
43 : local_rho_type,&
44 : rhoz_type
45 : USE qs_rho0_types, ONLY: get_rho0_mpole,&
46 : rho0_atom_type,&
47 : rho0_mpole_type
48 : USE qs_rho_atom_types, ONLY: get_rho_atom,&
49 : rho_atom_coeff,&
50 : rho_atom_type
51 : USE util, ONLY: get_limit
52 : #include "./base/base_uses.f90"
53 :
54 : IMPLICIT NONE
55 :
56 : PRIVATE
57 :
58 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'hartree_local_methods'
59 :
60 : ! Public Subroutine
61 :
62 : PUBLIC :: init_coulomb_local, calculate_Vh_1center, Vh_1c_gg_integrals
63 :
64 : CONTAINS
65 :
66 : ! **************************************************************************************************
67 : !> \brief ...
68 : !> \param hartree_local ...
69 : !> \param natom ...
70 : ! **************************************************************************************************
71 3026 : SUBROUTINE init_coulomb_local(hartree_local, natom)
72 :
73 : TYPE(hartree_local_type), POINTER :: hartree_local
74 : INTEGER, INTENT(IN) :: natom
75 :
76 : CHARACTER(len=*), PARAMETER :: routineN = 'init_coulomb_local'
77 :
78 : INTEGER :: handle
79 3026 : TYPE(ecoul_1center_type), DIMENSION(:), POINTER :: ecoul_1c
80 :
81 3026 : CALL timeset(routineN, handle)
82 :
83 3026 : NULLIFY (ecoul_1c)
84 : ! Allocate and Initialize 1-center Potentials and Integrals
85 3026 : CALL allocate_ecoul_1center(ecoul_1c, natom)
86 3026 : hartree_local%ecoul_1c => ecoul_1c
87 :
88 3026 : CALL timestop(handle)
89 :
90 3026 : END SUBROUTINE init_coulomb_local
91 :
92 : ! **************************************************************************************************
93 : !> \brief Calculates Hartree potential for hard and soft densities (including
94 : !> nuclear charge and compensation charges) using numerical integration
95 : !> \param vrad_h ...
96 : !> \param vrad_s ...
97 : !> \param rrad_h ...
98 : !> \param rrad_s ...
99 : !> \param rrad_0 ...
100 : !> \param rrad_z ...
101 : !> \param grid_atom ...
102 : !> \par History
103 : !> 05.2012 JGH refactoring
104 : !> \author ??
105 : ! **************************************************************************************************
106 15 : SUBROUTINE calculate_Vh_1center(vrad_h, vrad_s, rrad_h, rrad_s, rrad_0, rrad_z, grid_atom)
107 :
108 : REAL(dp), DIMENSION(:, :), INTENT(INOUT) :: vrad_h, vrad_s
109 : TYPE(rho_atom_coeff), DIMENSION(:), INTENT(IN) :: rrad_h, rrad_s
110 : REAL(dp), DIMENSION(:, :), INTENT(IN) :: rrad_0
111 : REAL(dp), DIMENSION(:), INTENT(IN) :: rrad_z
112 : TYPE(grid_atom_type), POINTER :: grid_atom
113 :
114 : CHARACTER(len=*), PARAMETER :: routineN = 'calculate_Vh_1center'
115 :
116 : INTEGER :: handle, ir, iso, ispin, l_ang, &
117 : max_s_harm, nchannels, nr, nspins
118 : REAL(dp) :: I1_down, I1_up, I2_down, I2_up, prefactor
119 15 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: rho_1, rho_2
120 15 : REAL(dp), DIMENSION(:), POINTER :: wr
121 15 : REAL(dp), DIMENSION(:, :), POINTER :: oor2l, r2l
122 :
123 15 : CALL timeset(routineN, handle)
124 :
125 15 : nr = grid_atom%nr
126 15 : max_s_harm = SIZE(vrad_h, 2)
127 15 : nspins = SIZE(rrad_h, 1)
128 15 : nchannels = SIZE(rrad_0, 2)
129 :
130 15 : r2l => grid_atom%rad2l
131 15 : oor2l => grid_atom%oorad2l
132 15 : wr => grid_atom%wr
133 :
134 60 : ALLOCATE (rho_1(nr), rho_2(nr))
135 :
136 198 : DO iso = 1, max_s_harm
137 9333 : rho_1(:) = 0.0_dp
138 9333 : rho_2(:) = 0.0_dp
139 948 : IF (iso == 1) rho_1(:) = rrad_z(:)
140 6933 : IF (iso <= nchannels) rho_2(:) = rrad_0(:, iso)
141 549 : DO ispin = 1, nspins
142 18666 : rho_1(:) = rho_1(:) + rrad_h(ispin)%r_coef(:, iso)
143 18849 : rho_2(:) = rho_2(:) + rrad_s(ispin)%r_coef(:, iso)
144 : END DO
145 :
146 183 : l_ang = indso(1, iso)
147 183 : prefactor = fourpi/(2._dp*l_ang + 1._dp)
148 :
149 9333 : rho_1(:) = rho_1(:)*wr(:)
150 9333 : rho_2(:) = rho_2(:)*wr(:)
151 :
152 183 : I1_up = 0.0_dp
153 183 : I1_down = 0.0_dp
154 183 : I2_up = 0.0_dp
155 183 : I2_down = 0.0_dp
156 :
157 183 : I1_up = r2l(nr, l_ang)*rho_1(nr)
158 183 : I2_up = r2l(nr, l_ang)*rho_2(nr)
159 :
160 9150 : DO ir = nr - 1, 1, -1
161 8967 : I1_down = I1_down + oor2l(ir, l_ang + 1)*rho_1(ir)
162 9150 : I2_down = I2_down + oor2l(ir, l_ang + 1)*rho_2(ir)
163 : END DO
164 :
165 : vrad_h(nr, iso) = vrad_h(nr, iso) + prefactor* &
166 183 : (oor2l(nr, l_ang + 1)*I1_up + r2l(nr, l_ang)*I1_down)
167 : vrad_s(nr, iso) = vrad_s(nr, iso) + prefactor* &
168 183 : (oor2l(nr, l_ang + 1)*I2_up + r2l(nr, l_ang)*I2_down)
169 :
170 9165 : DO ir = nr - 1, 1, -1
171 8967 : I1_up = I1_up + r2l(ir, l_ang)*rho_1(ir)
172 8967 : I1_down = I1_down - oor2l(ir, l_ang + 1)*rho_1(ir)
173 8967 : I2_up = I2_up + r2l(ir, l_ang)*rho_2(ir)
174 8967 : I2_down = I2_down - oor2l(ir, l_ang + 1)*rho_2(ir)
175 :
176 : vrad_h(ir, iso) = vrad_h(ir, iso) + prefactor* &
177 8967 : (oor2l(ir, l_ang + 1)*I1_up + r2l(ir, l_ang)*I1_down)
178 : vrad_s(ir, iso) = vrad_s(ir, iso) + prefactor* &
179 9150 : (oor2l(ir, l_ang + 1)*I2_up + r2l(ir, l_ang)*I2_down)
180 :
181 : END DO
182 :
183 : END DO
184 :
185 15 : DEALLOCATE (rho_1, rho_2)
186 :
187 15 : CALL timestop(handle)
188 :
189 15 : END SUBROUTINE calculate_Vh_1center
190 :
191 : ! **************************************************************************************************
192 : !> \brief Calculates one center GAPW Hartree energies and matrix elements
193 : !> Hartree potentials are input
194 : !> Takes possible background charge into account
195 : !> Special case for densities without core charge
196 : !> \param qs_env ...
197 : !> \param energy_hartree_1c ...
198 : !> \param ecoul_1c ...
199 : !> \param local_rho_set ...
200 : !> \param para_env ...
201 : !> \param tddft ...
202 : !> \param local_rho_set_2nd ...
203 : !> \param core_2nd ...
204 : !> \par History
205 : !> 05.2012 JGH refactoring
206 : !> \author ??
207 : ! **************************************************************************************************
208 24550 : SUBROUTINE Vh_1c_gg_integrals(qs_env, energy_hartree_1c, ecoul_1c, local_rho_set, para_env, tddft, local_rho_set_2nd, &
209 : core_2nd)
210 :
211 : TYPE(qs_environment_type), POINTER :: qs_env
212 : REAL(kind=dp), INTENT(out) :: energy_hartree_1c
213 : TYPE(ecoul_1center_type), DIMENSION(:), POINTER :: ecoul_1c
214 : TYPE(local_rho_type), POINTER :: local_rho_set
215 : TYPE(mp_para_env_type), POINTER :: para_env
216 : LOGICAL, INTENT(IN) :: tddft
217 : TYPE(local_rho_type), OPTIONAL, POINTER :: local_rho_set_2nd
218 : LOGICAL, INTENT(IN), OPTIONAL :: core_2nd
219 :
220 : CHARACTER(LEN=*), PARAMETER :: routineN = 'Vh_1c_gg_integrals'
221 :
222 : INTEGER :: bo(2), handle, iat, iatom, ikind, ipgf1, is1, iset1, iso, l_ang, llmax, &
223 : llmax_nuc, lmax0, lmax0_2nd, lmax_0, m1, max_iso, max_iso_not0, max_iso_not0_nuc, &
224 : max_s_harm, max_s_harm_nuc, maxl, maxl_nuc, maxso, maxso_nuc, mepos, n1, nat, nchan_0, &
225 : nkind, nr, nset, nset_nuc, nsotot, nsotot_nuc, nspins, num_pe
226 24550 : INTEGER, ALLOCATABLE, DIMENSION(:) :: cg_n_list
227 24550 : INTEGER, ALLOCATABLE, DIMENSION(:, :, :) :: cg_list
228 24550 : INTEGER, DIMENSION(:), POINTER :: atom_list, lmax, lmax_nuc, lmin, &
229 24550 : lmin_nuc, npgf, npgf_nuc
230 : LOGICAL :: cneo, core_charge, l_2nd_local_rho, &
231 : my_core_2nd, my_periodic, paw_atom
232 : REAL(dp) :: back_ch, ecoul_1_z_cneo, factor
233 24550 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: gexp, sqrtwr
234 24550 : REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: aVh1b_00, aVh1b_00_nuc, aVh1b_hh, &
235 24550 : aVh1b_hh_nuc, aVh1b_ss, aVh1b_ss_nuc, &
236 24550 : g0_h_w
237 24550 : REAL(dp), DIMENSION(:), POINTER :: rrad_z, vrrad_z
238 24550 : REAL(dp), DIMENSION(:, :), POINTER :: g0_h, g0_h_2nd, gsph, gsph_nuc, rrad_0, &
239 24550 : Vh1_h, Vh1_s, vrrad_0, zet, zet_nuc
240 24550 : REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG, Qlm_gg, Qlm_gg_2nd
241 24550 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
242 : TYPE(cell_type), POINTER :: cell
243 : TYPE(cneo_potential_type), POINTER :: cneo_potential
244 : TYPE(dft_control_type), POINTER :: dft_control
245 : TYPE(grid_atom_type), POINTER :: grid_atom
246 : TYPE(gto_basis_set_type), POINTER :: basis_1c, nuc_basis
247 : TYPE(harmonics_atom_type), POINTER :: harmonics
248 : TYPE(pw_env_type), POINTER :: pw_env
249 : TYPE(pw_poisson_type), POINTER :: poisson_env
250 : TYPE(qs_charges_type), POINTER :: qs_charges
251 24550 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
252 24550 : TYPE(rho0_atom_type), DIMENSION(:), POINTER :: rho0_atom_set, rho0_atom_set_2nd
253 : TYPE(rho0_mpole_type), POINTER :: rho0_mpole, rho0_mpole_2nd
254 24550 : TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set, rho_atom_set_2nd
255 : TYPE(rho_atom_type), POINTER :: rho_atom
256 24550 : TYPE(rhoz_cneo_type), DIMENSION(:), POINTER :: rhoz_cneo_set
257 : TYPE(rhoz_cneo_type), POINTER :: rhoz_cneo
258 24550 : TYPE(rhoz_type), DIMENSION(:), POINTER :: rhoz_set, rhoz_set_2nd
259 :
260 24550 : CALL timeset(routineN, handle)
261 :
262 24550 : NULLIFY (cell, dft_control, poisson_env, pw_env, qs_charges)
263 24550 : NULLIFY (atomic_kind_set, qs_kind_set, rho_atom_set, rho0_atom_set)
264 24550 : NULLIFY (rho0_mpole, rhoz_set)
265 24550 : NULLIFY (atom_list, grid_atom, harmonics)
266 24550 : NULLIFY (basis_1c, lmin, lmax, npgf, zet)
267 24550 : NULLIFY (gsph)
268 24550 : NULLIFY (rhoz_cneo, rhoz_cneo_set)
269 :
270 : CALL get_qs_env(qs_env=qs_env, &
271 : cell=cell, dft_control=dft_control, &
272 : atomic_kind_set=atomic_kind_set, &
273 : qs_kind_set=qs_kind_set, &
274 24550 : pw_env=pw_env, qs_charges=qs_charges)
275 :
276 24550 : CALL pw_env_get(pw_env, poisson_env=poisson_env)
277 24550 : my_periodic = (poisson_env%method == pw_poisson_periodic)
278 :
279 24550 : back_ch = qs_charges%background*cell%deth
280 :
281 : ! rhoz_set is not accessed in TDDFT
282 : CALL get_local_rho(local_rho_set, rho_atom_set, rho0_atom_set, rho0_mpole, rhoz_set, &
283 24550 : rhoz_cneo_set) ! for integral space
284 :
285 : ! for forces we need a second local_rho_set
286 24550 : l_2nd_local_rho = .FALSE.
287 24550 : IF (PRESENT(local_rho_set_2nd)) THEN ! for potential
288 352 : l_2nd_local_rho = .TRUE.
289 352 : NULLIFY (rho_atom_set_2nd, rho0_atom_set_2nd, rhoz_set_2nd) ! for potential
290 352 : CALL get_local_rho(local_rho_set_2nd, rho_atom_set_2nd, rho0_atom_set_2nd, rho0_mpole_2nd, rhoz_set=rhoz_set_2nd)
291 : END IF
292 :
293 24550 : nkind = SIZE(atomic_kind_set, 1)
294 24550 : nspins = dft_control%nspins
295 :
296 24550 : core_charge = .NOT. tddft ! for forces mixed version
297 24550 : my_core_2nd = .TRUE.
298 24550 : IF (PRESENT(core_2nd)) my_core_2nd = .NOT. core_2nd ! if my_core_2nd true, include core charge
299 :
300 : ! The aim of the following code was to return immediately if the subroutine
301 : ! was called for triplet excited states in spin-restricted case. This check
302 : ! is also performed before invocation of this subroutine. It should be save
303 : ! to remove the optional argument 'do_triplet' from the subroutine interface.
304 : !IF (tddft) THEN
305 : ! CPASSERT(PRESENT(do_triplet))
306 : ! IF (nspins == 1 .AND. do_triplet) RETURN
307 : !END IF
308 :
309 24550 : CALL get_qs_kind_set(qs_kind_set, maxg_iso_not0=max_iso)
310 24550 : CALL get_rho0_mpole(rho0_mpole=rho0_mpole, lmax_0=lmax_0)
311 :
312 : ! Put to 0 the local hartree energy contribution from 1 center integrals
313 24550 : energy_hartree_1c = 0.0_dp
314 : ! Restore total quantum nuclear density to zero
315 24550 : qs_charges%total_rho1_hard_nuc = 0.0_dp
316 24550 : rho0_mpole%tot_rhoz_cneo_s = 0.0_dp
317 :
318 : ! Here starts the loop over all the atoms
319 72964 : DO ikind = 1, nkind
320 :
321 48414 : CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=nat)
322 48414 : NULLIFY (cneo_potential)
323 : CALL get_qs_kind(qs_kind_set(ikind), &
324 : grid_atom=grid_atom, &
325 : harmonics=harmonics, ngrid_rad=nr, &
326 : max_iso_not0=max_iso_not0, paw_atom=paw_atom, &
327 48414 : cneo_potential=cneo_potential)
328 : CALL get_qs_kind(qs_kind_set(ikind), &
329 48414 : basis_set=basis_1c, basis_type="GAPW_1C")
330 :
331 48414 : cneo = ASSOCIATED(cneo_potential)
332 48414 : IF (cneo .AND. tddft) &
333 0 : CPABORT("Electronic TDDFT with CNEO quantum nuclei is not implemented.")
334 :
335 48414 : NULLIFY (nuc_basis)
336 48414 : max_iso_not0_nuc = 0
337 48414 : IF (cneo) THEN
338 48 : CPASSERT(paw_atom)
339 : CALL get_qs_kind(qs_kind_set(ikind), &
340 48 : basis_set=nuc_basis, basis_type="NUC")
341 48 : max_iso_not0_nuc = cneo_potential%harmonics%max_iso_not0
342 : END IF
343 :
344 121378 : IF (paw_atom) THEN
345 : !=========== PAW ===============
346 : CALL get_gto_basis_set(gto_basis_set=basis_1c, lmax=lmax, lmin=lmin, &
347 : maxso=maxso, npgf=npgf, maxl=maxl, &
348 46570 : nset=nset, zet=zet)
349 :
350 46570 : max_s_harm = harmonics%max_s_harm
351 46570 : llmax = harmonics%llmax
352 :
353 46570 : nsotot = maxso*nset
354 186280 : ALLOCATE (gsph(nr, nsotot))
355 139710 : ALLOCATE (gexp(nr))
356 232850 : ALLOCATE (sqrtwr(nr), g0_h_w(nr, 0:lmax_0))
357 :
358 186280 : ALLOCATE (aVh1b_hh(nsotot, nsotot))
359 139710 : ALLOCATE (aVh1b_ss(nsotot, nsotot))
360 139710 : ALLOCATE (aVh1b_00(nsotot, nsotot))
361 :
362 46570 : NULLIFY (Qlm_gg, g0_h)
363 : CALL get_rho0_mpole(rho0_mpole=rho0_mpole, ikind=ikind, &
364 : l0_ikind=lmax0, &
365 46570 : Qlm_gg=Qlm_gg, g0_h=g0_h) ! Qlm_gg of density
366 :
367 46570 : IF (PRESENT(local_rho_set_2nd)) THEN ! for potential
368 716 : NULLIFY (Qlm_gg_2nd, g0_h_2nd)
369 : CALL get_rho0_mpole(rho0_mpole=rho0_mpole_2nd, ikind=ikind, &
370 : l0_ikind=lmax0_2nd, &
371 716 : Qlm_gg=Qlm_gg_2nd, g0_h=g0_h_2nd) ! Qlm_gg of density
372 : END IF
373 46570 : nchan_0 = nsoset(lmax0)
374 :
375 46570 : IF (nchan_0 > MAX(max_iso_not0, max_iso_not0_nuc)) &
376 0 : CPABORT("channels for rho0 > # max of spherical harmonics")
377 :
378 46570 : NULLIFY (Vh1_h, Vh1_s)
379 186280 : ALLOCATE (Vh1_h(nr, max_iso_not0))
380 186280 : ALLOCATE (Vh1_s(nr, MAX(max_iso_not0, max_iso_not0_nuc, nchan_0)))
381 :
382 46570 : NULLIFY (lmax_nuc, lmin_nuc, npgf_nuc, zet_nuc, gsph_nuc)
383 46570 : maxso_nuc = 0
384 46570 : maxl_nuc = -1
385 46570 : nset_nuc = 0
386 46570 : max_s_harm_nuc = 0
387 46570 : llmax_nuc = -1
388 46570 : nsotot_nuc = 0
389 46570 : IF (cneo) THEN
390 : CALL get_gto_basis_set(gto_basis_set=nuc_basis, lmax=lmax_nuc, &
391 : lmin=lmin_nuc, maxso=maxso_nuc, npgf=npgf_nuc, &
392 48 : maxl=maxl_nuc, nset=nset_nuc, zet=zet_nuc)
393 :
394 48 : max_s_harm_nuc = cneo_potential%harmonics%max_s_harm
395 48 : llmax_nuc = cneo_potential%harmonics%llmax
396 48 : nsotot_nuc = maxso_nuc*nset_nuc
397 192 : ALLOCATE (gsph_nuc(nr, nsotot_nuc))
398 198336 : gsph_nuc = 0.0_dp
399 192 : ALLOCATE (aVh1b_hh_nuc(nsotot_nuc, nsotot_nuc))
400 144 : ALLOCATE (aVh1b_ss_nuc(nsotot_nuc, nsotot_nuc))
401 192 : ALLOCATE (aVh1b_00_nuc(nsotot_nuc, nsotot_nuc))
402 : END IF
403 :
404 0 : ALLOCATE (cg_list(2, nsoset(MAX(maxl, maxl_nuc))**2, &
405 : MAX(max_s_harm, max_s_harm_nuc)), &
406 279420 : cg_n_list(MAX(max_s_harm, max_s_harm_nuc)))
407 :
408 46570 : NULLIFY (rrad_z, my_CG)
409 46570 : my_CG => harmonics%my_CG
410 :
411 : ! set to zero temporary arrays
412 2602390 : sqrtwr = 0.0_dp
413 7934024 : g0_h_w = 0.0_dp
414 2602390 : gexp = 0.0_dp
415 98927168 : gsph = 0.0_dp
416 :
417 2602390 : sqrtwr(1:nr) = SQRT(grid_atom%wr(1:nr))
418 176584 : DO l_ang = 0, lmax0
419 7213484 : g0_h_w(1:nr, l_ang) = g0_h(1:nr, l_ang)*grid_atom%wr(1:nr)
420 : END DO
421 :
422 : m1 = 0
423 168680 : DO iset1 = 1, nset
424 122110 : n1 = nsoset(lmax(iset1))
425 449884 : DO ipgf1 = 1, npgf(iset1)
426 18238174 : gexp(1:nr) = EXP(-zet(ipgf1, iset1)*grid_atom%rad2(1:nr))*sqrtwr(1:nr)
427 1369688 : DO is1 = nsoset(lmin(iset1) - 1) + 1, nsoset(lmax(iset1))
428 919804 : iso = is1 + (ipgf1 - 1)*n1 + m1
429 919804 : l_ang = indso(1, is1)
430 100638658 : gsph(1:nr, iso) = grid_atom%rad2l(1:nr, l_ang)*gexp(1:nr)
431 : END DO ! is1
432 : END DO ! ipgf1
433 168680 : m1 = m1 + maxso
434 : END DO ! iset1
435 :
436 46570 : IF (cneo) THEN
437 : ! initialize nuclear pmat, cpc and e_core to zero
438 140 : DO iat = 1, nat
439 92 : iatom = atom_list(iat)
440 50876 : rhoz_cneo_set(iatom)%pmat = 0.0_dp
441 50876 : rhoz_cneo_set(iatom)%cpc_h = 0.0_dp
442 50876 : rhoz_cneo_set(iatom)%cpc_s = 0.0_dp
443 92 : rhoz_cneo_set(iatom)%e_core = 0.0_dp
444 140 : rhoz_cneo_set(iatom)%ready = .FALSE.
445 : END DO
446 :
447 : ! calculate nuclear gsph
448 48 : m1 = 0
449 480 : DO iset1 = 1, nset_nuc
450 432 : n1 = nsoset(lmax_nuc(iset1))
451 864 : DO ipgf1 = 1, npgf_nuc(iset1)
452 22032 : gexp(1:nr) = EXP(-zet_nuc(ipgf1, iset1)*grid_atom%rad2(1:nr))*sqrtwr(1:nr)
453 1968 : DO is1 = nsoset(lmin_nuc(iset1) - 1) + 1, nsoset(lmax_nuc(iset1))
454 1104 : iso = is1 + (ipgf1 - 1)*n1 + m1
455 1104 : l_ang = indso(1, is1)
456 111936 : gsph_nuc(1:nr, iso) = cneo_potential%rad2l(1:nr, l_ang)*gexp(1:nr)
457 : END DO ! is1
458 : END DO ! ipgf1
459 480 : m1 = m1 + maxso_nuc
460 : END DO ! iset1
461 : END IF
462 :
463 : ! Distribute the atoms of this kind
464 46570 : num_pe = para_env%num_pe
465 46570 : mepos = para_env%mepos
466 46570 : bo = get_limit(nat, num_pe, mepos)
467 :
468 83478 : DO iat = bo(1), bo(2) !1,nat
469 36908 : iatom = atom_list(iat)
470 36908 : rho_atom => rho_atom_set(iatom)
471 :
472 36908 : NULLIFY (rrad_z, vrrad_z, rrad_0, vrrad_0)
473 36908 : IF (core_charge .AND. .NOT. cneo) THEN
474 30630 : rrad_z => rhoz_set(ikind)%r_coef ! for density
475 : END IF
476 36908 : IF (my_core_2nd .AND. .NOT. cneo) THEN
477 30838 : IF (l_2nd_local_rho) THEN
478 263 : vrrad_z => rhoz_set_2nd(ikind)%vr_coef ! for potential
479 : ELSE
480 30575 : vrrad_z => rhoz_set(ikind)%vr_coef ! for potential
481 : END IF
482 : END IF
483 36908 : rrad_0 => rho0_atom_set(iatom)%rho0_rad_h%r_coef ! for density
484 36908 : vrrad_0 => rho0_atom_set(iatom)%vrho0_rad_h%r_coef
485 36908 : IF (l_2nd_local_rho) THEN
486 526 : rho_atom => rho_atom_set_2nd(iatom)
487 526 : vrrad_0 => rho0_atom_set_2nd(iatom)%vrho0_rad_h%r_coef ! for potential
488 : END IF
489 36908 : IF (my_periodic .AND. back_ch > 1.E-3_dp) THEN
490 954 : factor = -2.0_dp*pi/3.0_dp*SQRT(fourpi)*qs_charges%background
491 : ELSE
492 35954 : factor = 0._dp
493 : END IF
494 :
495 : CALL Vh_1c_atom_potential(rho_atom, vrrad_0, &
496 : grid_atom, my_core_2nd .AND. .NOT. cneo, & ! core charge for potential (2nd)
497 : vrrad_z, Vh1_h, Vh1_s, &
498 36908 : nchan_0, nspins, max_iso_not0, factor)
499 :
500 36908 : IF (l_2nd_local_rho) rho_atom => rho_atom_set(iatom) ! rho_atom for density
501 :
502 36908 : ecoul_1_z_cneo = 0.0_dp
503 36908 : IF (cneo) THEN
504 46 : rhoz_cneo => rhoz_cneo_set(iatom)
505 : ! Add the soft tail of nuclear Hartree potential to total Vh1_s first.
506 : ! vrho already contains the -zeff factor.
507 1196 : DO iso = 1, max_iso_not0_nuc
508 116196 : Vh1_s(:, iso) = Vh1_s(:, iso) + rhoz_cneo%vrho_rad_s(:, iso)
509 : END DO
510 :
511 : ! Build nuclear 1c integrals according to Vh1_h from electronic density only
512 : ! and Vh1_s from electron density and last step (or initial guess) nuclear density
513 : ! Vh1_h_nuc = -Z*Vh1_h, Vh1_s_nuc = -Z*Vh1_s
514 : CALL Vh_1c_nuc_integrals(rhoz_cneo, cneo_potential%zeff, &
515 : aVh1b_hh_nuc, aVh1b_ss_nuc, aVh1b_00_nuc, Vh1_h, Vh1_s, &
516 : max_iso_not0, max_iso_not0_nuc, &
517 : max_s_harm_nuc, llmax_nuc, cg_list, cg_n_list, &
518 : nset_nuc, npgf_nuc, lmin_nuc, lmax_nuc, nsotot_nuc, maxso_nuc, &
519 : nchan_0, gsph_nuc, g0_h_w, cneo_potential%harmonics%my_CG, &
520 46 : cneo_potential%Qlm_gg)
521 :
522 : ! Solve the nuclear 1c problem
523 : CALL calculate_rhoz_cneo(rhoz_cneo, cneo_potential, cg_list, cg_n_list, nset_nuc, &
524 46 : npgf_nuc, lmin_nuc, lmax_nuc, maxl_nuc, maxso_nuc)
525 : ! slm_int(iso=1) = sqrt(4*Pi), slm_int(iso>1) = 0, without using Lebedev grid
526 : ! when printing, nuclear density is positive, thus needing the minus sign
527 : qs_charges%total_rho1_hard_nuc = qs_charges%total_rho1_hard_nuc - SQRT(fourpi) &
528 2346 : *SUM(rhoz_cneo%rho_rad_h(:, 1)*grid_atom%wr(:))
529 : rho0_mpole%tot_rhoz_cneo_s = rho0_mpole%tot_rhoz_cneo_s - SQRT(fourpi) &
530 2346 : *SUM(rhoz_cneo%rho_rad_s(:, 1)*grid_atom%wr(:))
531 :
532 : ! Calculate the contributions to Ecoul coming from Vh1_h*rhoz_cneo_h and Vh1_s*rhoz_cneo_s.
533 : ! Self-interaction of the quantum nucleus is already removed in ecoul_1_z_cneo.
534 : ! rho already contains the -zeff factor.
535 460 : DO iso = 1, MIN(max_iso_not0, max_iso_not0_nuc)
536 : ecoul_1_z_cneo = ecoul_1_z_cneo + 0.5_dp* &
537 : (SUM(Vh1_h(:, iso)*rhoz_cneo%rho_rad_h(:, iso)*grid_atom%wr(:)) &
538 41860 : - SUM(Vh1_s(:, iso)*rhoz_cneo%rho_rad_s(:, iso)*grid_atom%wr(:)))
539 : END DO
540 782 : DO iso = max_iso_not0 + 1, max_iso_not0_nuc
541 : ecoul_1_z_cneo = ecoul_1_z_cneo - 0.5_dp* &
542 37582 : SUM(Vh1_s(:, iso)*rhoz_cneo%rho_rad_s(:, iso)*grid_atom%wr(:))
543 : END DO
544 :
545 : ! Add nuclear Hartree potential to total Vh1_h after solving the nuclear 1c problem
546 : ! to avoid nuclear self-interaction.
547 : ! vrho already contains the -zeff factor.
548 : ! Here the min of two max_iso_not0's is chosen, because even when the nuclear one
549 : ! is larger, it is meaningless to let Vh1_h have higher angular momentum components
550 : ! as Vh1_h now is only used for the electronic part.
551 460 : DO iso = 1, MIN(max_iso_not0, max_iso_not0_nuc)
552 41860 : Vh1_h(:, iso) = Vh1_h(:, iso) + rhoz_cneo%vrho_rad_h(:, iso)
553 : END DO
554 : END IF
555 :
556 : CALL Vh_1c_atom_energy(energy_hartree_1c, ecoul_1c, rho_atom, rrad_0, &
557 : grid_atom, iatom, core_charge .AND. .NOT. cneo, & ! core charge for density
558 36908 : rrad_z, Vh1_h, Vh1_s, nchan_0, nspins, max_iso_not0)
559 :
560 36908 : IF (l_2nd_local_rho) rho_atom => rho_atom_set_2nd(iatom) ! rho_atom for potential (2nd)
561 :
562 36908 : IF (cneo) THEN
563 46 : CALL set_ecoul_1c(ecoul_1c, iatom, ecoul_1_z=ecoul_1c(iatom)%ecoul_1_z + ecoul_1_z_cneo)
564 46 : energy_hartree_1c = energy_hartree_1c + ecoul_1_z_cneo
565 : END IF
566 :
567 : CALL Vh_1c_atom_integrals(rho_atom, & ! results (int_local_h and int_local_s) written on rho_atom_2nd
568 : ! int_local_h and int_local_s are used in update_ks_atom
569 : ! on int_local_h mixed core / non-core
570 : aVh1b_hh, aVh1b_ss, aVh1b_00, Vh1_h, Vh1_s, max_iso_not0, &
571 : max_s_harm, llmax, cg_list, cg_n_list, &
572 : nset, npgf, lmin, lmax, nsotot, maxso, nspins, nchan_0, gsph, &
573 83478 : g0_h_w, my_CG, Qlm_gg) ! Qlm_gg for density from local_rho_set
574 :
575 : END DO ! iat
576 :
577 46570 : DEALLOCATE (aVh1b_hh)
578 46570 : DEALLOCATE (aVh1b_ss)
579 46570 : DEALLOCATE (aVh1b_00)
580 46570 : IF (ALLOCATED(aVh1b_hh_nuc)) DEALLOCATE (aVh1b_hh_nuc)
581 46570 : IF (ALLOCATED(aVh1b_ss_nuc)) DEALLOCATE (aVh1b_ss_nuc)
582 46570 : IF (ALLOCATED(aVh1b_00_nuc)) DEALLOCATE (aVh1b_00_nuc)
583 46570 : DEALLOCATE (Vh1_h, Vh1_s)
584 46570 : DEALLOCATE (cg_list, cg_n_list)
585 46570 : DEALLOCATE (gsph)
586 46570 : IF (ASSOCIATED(gsph_nuc)) DEALLOCATE (gsph_nuc)
587 46570 : DEALLOCATE (gexp)
588 46570 : DEALLOCATE (sqrtwr, g0_h_w)
589 :
590 139710 : IF (cneo) THEN
591 : ! broadcast nuclear pmat, cpc and e_core
592 140 : DO iat = 1, nat
593 92 : iatom = atom_list(iat)
594 101660 : CALL para_env%sum(rhoz_cneo_set(iatom)%pmat)
595 101660 : CALL para_env%sum(rhoz_cneo_set(iatom)%cpc_h)
596 101660 : CALL para_env%sum(rhoz_cneo_set(iatom)%cpc_s)
597 92 : CALL para_env%sum(rhoz_cneo_set(iatom)%e_core)
598 140 : rhoz_cneo_set(iatom)%ready = .TRUE.
599 : END DO
600 : END IF
601 : ELSE
602 : !=========== NO PAW ===============
603 : ! This term is taken care of using the core density as in GPW
604 : CYCLE
605 : END IF ! paw
606 : END DO ! ikind
607 :
608 24550 : CALL para_env%sum(energy_hartree_1c)
609 24550 : CALL para_env%sum(qs_charges%total_rho1_hard_nuc)
610 24550 : CALL para_env%sum(rho0_mpole%tot_rhoz_cneo_s)
611 :
612 24550 : CALL timestop(handle)
613 :
614 49100 : END SUBROUTINE Vh_1c_gg_integrals
615 :
616 : ! **************************************************************************************************
617 :
618 : ! **************************************************************************************************
619 : !> \brief ...
620 : !> \param rho_atom ...
621 : !> \param vrrad_0 ...
622 : !> \param grid_atom ...
623 : !> \param core_charge ...
624 : !> \param vrrad_z ...
625 : !> \param Vh1_h ...
626 : !> \param Vh1_s ...
627 : !> \param nchan_0 ...
628 : !> \param nspins ...
629 : !> \param max_iso_not0 ...
630 : !> \param bfactor ...
631 : ! **************************************************************************************************
632 36908 : SUBROUTINE Vh_1c_atom_potential(rho_atom, vrrad_0, &
633 : grid_atom, core_charge, vrrad_z, Vh1_h, Vh1_s, &
634 : nchan_0, nspins, max_iso_not0, bfactor)
635 :
636 : TYPE(rho_atom_type), POINTER :: rho_atom
637 : REAL(dp), DIMENSION(:, :), POINTER :: vrrad_0
638 : TYPE(grid_atom_type), POINTER :: grid_atom
639 : LOGICAL, INTENT(IN) :: core_charge
640 : REAL(dp), DIMENSION(:), POINTER :: vrrad_z
641 : REAL(dp), DIMENSION(:, :), POINTER :: Vh1_h, Vh1_s
642 : INTEGER, INTENT(IN) :: nchan_0, nspins, max_iso_not0
643 : REAL(dp), INTENT(IN) :: bfactor
644 :
645 : INTEGER :: ir, iso, ispin, nr
646 36908 : TYPE(rho_atom_coeff), DIMENSION(:), POINTER :: vr_h, vr_s
647 :
648 36908 : nr = grid_atom%nr
649 :
650 36908 : NULLIFY (vr_h, vr_s)
651 36908 : CALL get_rho_atom(rho_atom=rho_atom, vrho_rad_h=vr_h, vrho_rad_s=vr_s)
652 :
653 27134972 : Vh1_h = 0.0_dp
654 27172508 : Vh1_s = 0.0_dp
655 :
656 3469826 : IF (core_charge) Vh1_h(:, 1) = vrrad_z(:)
657 :
658 327984 : DO iso = 1, nchan_0
659 31344780 : Vh1_s(:, iso) = vrrad_0(:, iso)
660 : END DO
661 :
662 78835 : DO ispin = 1, nspins
663 657122 : DO iso = 1, max_iso_not0
664 32014257 : Vh1_h(:, iso) = Vh1_h(:, iso) + vr_h(ispin)%r_coef(:, iso)
665 32056184 : Vh1_s(:, iso) = Vh1_s(:, iso) + vr_s(ispin)%r_coef(:, iso)
666 : END DO
667 : END DO
668 :
669 36908 : IF (bfactor /= 0._dp) THEN
670 56854 : DO ir = 1, nr
671 55900 : Vh1_h(ir, 1) = Vh1_h(ir, 1) + bfactor*grid_atom%rad2(ir)*grid_atom%wr(ir)
672 56854 : Vh1_s(ir, 1) = Vh1_s(ir, 1) + bfactor*grid_atom%rad2(ir)*grid_atom%wr(ir)
673 : END DO
674 : END IF
675 :
676 36908 : END SUBROUTINE Vh_1c_atom_potential
677 :
678 : ! **************************************************************************************************
679 :
680 : ! **************************************************************************************************
681 : !> \brief ...
682 : !> \param energy_hartree_1c ...
683 : !> \param ecoul_1c ...
684 : !> \param rho_atom ...
685 : !> \param rrad_0 ...
686 : !> \param grid_atom ...
687 : !> \param iatom ...
688 : !> \param core_charge ...
689 : !> \param rrad_z ...
690 : !> \param Vh1_h ...
691 : !> \param Vh1_s ...
692 : !> \param nchan_0 ...
693 : !> \param nspins ...
694 : !> \param max_iso_not0 ...
695 : ! **************************************************************************************************
696 36908 : SUBROUTINE Vh_1c_atom_energy(energy_hartree_1c, ecoul_1c, rho_atom, rrad_0, &
697 : grid_atom, iatom, core_charge, rrad_z, Vh1_h, Vh1_s, &
698 : nchan_0, nspins, max_iso_not0)
699 :
700 : REAL(dp), INTENT(INOUT) :: energy_hartree_1c
701 : TYPE(ecoul_1center_type), DIMENSION(:), POINTER :: ecoul_1c
702 : TYPE(rho_atom_type), POINTER :: rho_atom
703 : REAL(dp), DIMENSION(:, :), POINTER :: rrad_0
704 : TYPE(grid_atom_type), POINTER :: grid_atom
705 : INTEGER, INTENT(IN) :: iatom
706 : LOGICAL, INTENT(IN) :: core_charge
707 : REAL(dp), DIMENSION(:), POINTER :: rrad_z
708 : REAL(dp), DIMENSION(:, :), POINTER :: Vh1_h, Vh1_s
709 : INTEGER, INTENT(IN) :: nchan_0, nspins, max_iso_not0
710 :
711 : INTEGER :: iso, ispin, nr
712 : REAL(dp) :: ecoul_1_0, ecoul_1_h, ecoul_1_s, &
713 : ecoul_1_z
714 36908 : TYPE(rho_atom_coeff), DIMENSION(:), POINTER :: r_h, r_s
715 :
716 36908 : nr = grid_atom%nr
717 :
718 36908 : NULLIFY (r_h, r_s)
719 36908 : CALL get_rho_atom(rho_atom=rho_atom, rho_rad_h=r_h, rho_rad_s=r_s)
720 :
721 : ! Calculate the contributions to Ecoul coming from Vh1_h*rhoz
722 36908 : ecoul_1_z = 0.0_dp
723 36908 : IF (core_charge) THEN
724 1721270 : ecoul_1_z = 0.5_dp*SUM(Vh1_h(:, 1)*rrad_z(:)*grid_atom%wr(:))
725 : END IF
726 :
727 : ! Calculate the contributions to Ecoul coming from Vh1_s*rho0
728 36908 : ecoul_1_0 = 0.0_dp
729 327984 : DO iso = 1, nchan_0
730 15690844 : ecoul_1_0 = ecoul_1_0 + 0.5_dp*SUM(Vh1_s(:, iso)*rrad_0(:, iso)*grid_atom%wr(:))
731 : END DO
732 :
733 : ! Calculate the contributions to Ecoul coming from Vh1_h*rho1_h and Vh1_s*rho1_s
734 36908 : ecoul_1_s = 0.0_dp
735 36908 : ecoul_1_h = 0.0_dp
736 78835 : DO ispin = 1, nspins
737 657122 : DO iso = 1, max_iso_not0
738 32014257 : ecoul_1_s = ecoul_1_s + 0.5_dp*SUM(Vh1_s(:, iso)*r_s(ispin)%r_coef(:, iso)*grid_atom%wr(:))
739 32056184 : ecoul_1_h = ecoul_1_h + 0.5_dp*SUM(Vh1_h(:, iso)*r_h(ispin)%r_coef(:, iso)*grid_atom%wr(:))
740 : END DO
741 : END DO
742 :
743 36908 : CALL set_ecoul_1c(ecoul_1c, iatom, ecoul_1_z=ecoul_1_z, ecoul_1_0=ecoul_1_0)
744 36908 : CALL set_ecoul_1c(ecoul_1c=ecoul_1c, iatom=iatom, ecoul_1_h=ecoul_1_h, ecoul_1_s=ecoul_1_s)
745 :
746 36908 : energy_hartree_1c = energy_hartree_1c + ecoul_1_z - ecoul_1_0
747 36908 : energy_hartree_1c = energy_hartree_1c + ecoul_1_h - ecoul_1_s
748 :
749 36908 : END SUBROUTINE Vh_1c_atom_energy
750 :
751 : !%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
752 :
753 : ! **************************************************************************************************
754 : !> \brief ...
755 : !> \param rho_atom ...
756 : !> \param aVh1b_hh ...
757 : !> \param aVh1b_ss ...
758 : !> \param aVh1b_00 ...
759 : !> \param Vh1_h ...
760 : !> \param Vh1_s ...
761 : !> \param max_iso_not0 ...
762 : !> \param max_s_harm ...
763 : !> \param llmax ...
764 : !> \param cg_list ...
765 : !> \param cg_n_list ...
766 : !> \param nset ...
767 : !> \param npgf ...
768 : !> \param lmin ...
769 : !> \param lmax ...
770 : !> \param nsotot ...
771 : !> \param maxso ...
772 : !> \param nspins ...
773 : !> \param nchan_0 ...
774 : !> \param gsph ...
775 : !> \param g0_h_w ...
776 : !> \param my_CG ...
777 : !> \param Qlm_gg ...
778 : ! **************************************************************************************************
779 36908 : SUBROUTINE Vh_1c_atom_integrals(rho_atom, &
780 36908 : aVh1b_hh, aVh1b_ss, aVh1b_00, Vh1_h, Vh1_s, max_iso_not0, &
781 36908 : max_s_harm, llmax, cg_list, cg_n_list, &
782 : nset, npgf, lmin, lmax, nsotot, maxso, nspins, nchan_0, gsph, &
783 36908 : g0_h_w, my_CG, Qlm_gg)
784 :
785 : TYPE(rho_atom_type), POINTER :: rho_atom
786 : REAL(dp), DIMENSION(:, :) :: aVh1b_hh, aVh1b_ss, aVh1b_00
787 : REAL(dp), DIMENSION(:, :), POINTER :: Vh1_h, Vh1_s
788 : INTEGER, INTENT(IN) :: max_iso_not0, max_s_harm, llmax
789 : INTEGER, DIMENSION(:, :, :) :: cg_list
790 : INTEGER, DIMENSION(:) :: cg_n_list
791 : INTEGER, INTENT(IN) :: nset
792 : INTEGER, DIMENSION(:), POINTER :: npgf, lmin, lmax
793 : INTEGER, INTENT(IN) :: nsotot, maxso, nspins, nchan_0
794 : REAL(dp), DIMENSION(:, :), POINTER :: gsph
795 : REAL(dp), DIMENSION(:, 0:) :: g0_h_w
796 : REAL(dp), DIMENSION(:, :, :), POINTER :: my_CG, Qlm_gg
797 :
798 : INTEGER :: icg, ipgf1, ipgf2, ir, is1, is2, iset1, &
799 : iset2, iso, iso1, iso2, ispin, l_ang, &
800 : m1, m2, max_iso_not0_local, n1, n2, nr
801 : REAL(dp) :: gVg_0, gVg_h, gVg_s
802 36908 : TYPE(rho_atom_coeff), DIMENSION(:), POINTER :: int_local_h, int_local_s
803 :
804 36908 : NULLIFY (int_local_h, int_local_s)
805 : CALL get_rho_atom(rho_atom=rho_atom, &
806 : ga_Vlocal_gb_h=int_local_h, &
807 36908 : ga_Vlocal_gb_s=int_local_s)
808 :
809 : ! Calculate the integrals of the potential with 2 primitives
810 132814350 : aVh1b_hh = 0.0_dp
811 132814350 : aVh1b_ss = 0.0_dp
812 132814350 : aVh1b_00 = 0.0_dp
813 :
814 36908 : nr = SIZE(gsph, 1)
815 :
816 36908 : m1 = 0
817 130525 : DO iset1 = 1, nset
818 : m2 = 0
819 404680 : DO iset2 = 1, nset
820 : CALL get_none0_cg_list(my_CG, lmin(iset1), lmax(iset1), lmin(iset2), lmax(iset2), &
821 311063 : max_s_harm, llmax, cg_list, cg_n_list, max_iso_not0_local)
822 :
823 311063 : n1 = nsoset(lmax(iset1))
824 1084025 : DO ipgf1 = 1, npgf(iset1)
825 772962 : n2 = nsoset(lmax(iset2))
826 3281891 : DO ipgf2 = 1, npgf(iset2)
827 : ! with contributions to V1_s*rho0
828 22714116 : DO iso = 1, MIN(nchan_0, max_iso_not0)
829 20516250 : l_ang = indso(1, iso)
830 1102922360 : gVg_0 = SUM(Vh1_s(:, iso)*g0_h_w(:, l_ang))
831 44210251 : DO icg = 1, cg_n_list(iso)
832 21496135 : is1 = cg_list(1, icg, iso)
833 21496135 : is2 = cg_list(2, icg, iso)
834 :
835 21496135 : iso1 = is1 + n1*(ipgf1 - 1) + m1
836 21496135 : iso2 = is2 + n2*(ipgf2 - 1) + m2
837 21496135 : gVg_h = 0.0_dp
838 21496135 : gVg_s = 0.0_dp
839 :
840 1146215845 : DO ir = 1, nr
841 1124719710 : gVg_h = gVg_h + gsph(ir, iso1)*gsph(ir, iso2)*Vh1_h(ir, iso)
842 1146215845 : gVg_s = gVg_s + gsph(ir, iso1)*gsph(ir, iso2)*Vh1_s(ir, iso)
843 : END DO ! ir
844 :
845 21496135 : aVh1b_hh(iso1, iso2) = aVh1b_hh(iso1, iso2) + gVg_h*my_CG(is1, is2, iso)
846 21496135 : aVh1b_ss(iso1, iso2) = aVh1b_ss(iso1, iso2) + gVg_s*my_CG(is1, is2, iso)
847 42012385 : aVh1b_00(iso1, iso2) = aVh1b_00(iso1, iso2) + gVg_0*Qlm_gg(iso1, iso2, iso)
848 :
849 : END DO !icg
850 : END DO ! iso
851 : ! without contributions to V1_s*rho0
852 28536756 : DO iso = nchan_0 + 1, max_iso_not0
853 37778359 : DO icg = 1, cg_n_list(iso)
854 10014565 : is1 = cg_list(1, icg, iso)
855 10014565 : is2 = cg_list(2, icg, iso)
856 :
857 10014565 : iso1 = is1 + n1*(ipgf1 - 1) + m1
858 10014565 : iso2 = is2 + n2*(ipgf2 - 1) + m2
859 10014565 : gVg_h = 0.0_dp
860 10014565 : gVg_s = 0.0_dp
861 :
862 519652045 : DO ir = 1, nr
863 509637480 : gVg_h = gVg_h + gsph(ir, iso1)*gsph(ir, iso2)*Vh1_h(ir, iso)
864 519652045 : gVg_s = gVg_s + gsph(ir, iso1)*gsph(ir, iso2)*Vh1_s(ir, iso)
865 : END DO ! ir
866 :
867 10014565 : aVh1b_hh(iso1, iso2) = aVh1b_hh(iso1, iso2) + gVg_h*my_CG(is1, is2, iso)
868 35580493 : aVh1b_ss(iso1, iso2) = aVh1b_ss(iso1, iso2) + gVg_s*my_CG(is1, is2, iso)
869 :
870 : END DO !icg
871 : END DO ! iso
872 : END DO ! ipgf2
873 : END DO ! ipgf1
874 404680 : m2 = m2 + maxso
875 : END DO ! iset2
876 130525 : m1 = m1 + maxso
877 : END DO !iset1
878 78835 : DO ispin = 1, nspins
879 41927 : CALL daxpy(nsotot*nsotot, 1.0_dp, aVh1b_hh, 1, int_local_h(ispin)%r_coef, 1)
880 41927 : CALL daxpy(nsotot*nsotot, 1.0_dp, aVh1b_ss, 1, int_local_s(ispin)%r_coef, 1)
881 41927 : CALL daxpy(nsotot*nsotot, -1.0_dp, aVh1b_00, 1, int_local_h(ispin)%r_coef, 1)
882 78835 : CALL daxpy(nsotot*nsotot, -1.0_dp, aVh1b_00, 1, int_local_s(ispin)%r_coef, 1)
883 : END DO ! ispin
884 :
885 36908 : END SUBROUTINE Vh_1c_atom_integrals
886 :
887 : !%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
888 :
889 : END MODULE hartree_local_methods
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