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xc_pot_saop.F
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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
8! **************************************************************************************************
9!> \brief Calculate the saop potential
10! **************************************************************************************************
11MODULE xc_pot_saop
12 USE atomic_kind_types, ONLY: atomic_kind_type,&
13 get_atomic_kind
14 USE basis_set_types, ONLY: gto_basis_set_type
15 USE cp_array_utils, ONLY: cp_1d_r_p_type
16 USE cp_control_types, ONLY: dft_control_type
17 USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t,&
18 dbcsr_allocate_matrix_set,&
19 dbcsr_deallocate_matrix_set
20 USE cp_fm_types, ONLY: cp_fm_create,&
21 cp_fm_get_info,&
22 cp_fm_get_submatrix,&
23 cp_fm_p_type,&
24 cp_fm_release,&
25 cp_fm_set_all,&
26 cp_fm_set_submatrix,&
27 cp_fm_type
28 USE dbcsr_api, ONLY: dbcsr_copy,&
29 dbcsr_deallocate_matrix,&
30 dbcsr_p_type,&
31 dbcsr_set
32 USE input_constants, ONLY: do_method_gapw,&
33 oe_gllb,&
34 oe_lb,&
35 oe_saop,&
36 xc_funct_no_shortcut
37 USE input_section_types, ONLY: &
38 section_vals_create, section_vals_duplicate, section_vals_get_subs_vals, &
39 section_vals_release, section_vals_retain, section_vals_set_subs_vals, section_vals_type, &
40 section_vals_val_get, section_vals_val_set
41 USE kinds, ONLY: dp
42 USE mathconstants, ONLY: pi
43 USE message_passing, ONLY: mp_para_env_type
44 USE pw_env_types, ONLY: pw_env_get,&
45 pw_env_type
46 USE pw_methods, ONLY: pw_axpy,&
47 pw_copy,&
48 pw_scale,&
49 pw_zero
50 USE pw_pool_types, ONLY: pw_pool_type
51 USE pw_types, ONLY: pw_c1d_gs_type,&
52 pw_r3d_rs_type
53 USE qs_collocate_density, ONLY: calculate_rho_elec
54 USE qs_environment_types, ONLY: get_qs_env,&
55 qs_environment_type
56 USE qs_gapw_densities, ONLY: prepare_gapw_den
57 USE qs_grid_atom, ONLY: grid_atom_type
58 USE qs_harmonics_atom, ONLY: harmonics_atom_type
59 USE qs_integrate_potential, ONLY: integrate_v_rspace
60 USE qs_kind_types, ONLY: get_qs_kind,&
61 qs_kind_type
62 USE qs_ks_atom, ONLY: update_ks_atom
63 USE qs_ks_types, ONLY: qs_ks_env_type
64 USE qs_local_rho_types, ONLY: local_rho_set_create,&
65 local_rho_set_release,&
66 local_rho_type
67 USE qs_mo_types, ONLY: get_mo_set,&
68 mo_set_type
69 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
70 USE qs_oce_types, ONLY: oce_matrix_type
71 USE qs_rho_atom_methods, ONLY: allocate_rho_atom_internals,&
72 calculate_rho_atom_coeff
73 USE qs_rho_atom_types, ONLY: get_rho_atom,&
74 rho_atom_coeff,&
75 rho_atom_type
76 USE qs_rho_types, ONLY: qs_rho_get,&
77 qs_rho_type
78 USE qs_vxc_atom, ONLY: calc_rho_angular,&
79 gavxcgb_nogc
80 USE util, ONLY: get_limit
81 USE virial_types, ONLY: virial_type
82 USE xc, ONLY: xc_vxc_pw_create1
83 USE xc_atom, ONLY: fill_rho_set,&
84 vxc_of_r_new,&
85 xc_rho_set_atom_update
86 USE xc_derivative_set_types, ONLY: xc_derivative_set_type,&
87 xc_dset_create,&
88 xc_dset_get_derivative,&
89 xc_dset_release,&
90 xc_dset_zero_all
91 USE xc_derivative_types, ONLY: xc_derivative_get,&
92 xc_derivative_type
93 USE xc_derivatives, ONLY: xc_functionals_eval
94 USE xc_rho_cflags_types, ONLY: xc_rho_cflags_setall,&
95 xc_rho_cflags_type
96 USE xc_rho_set_types, ONLY: xc_rho_set_create,&
97 xc_rho_set_release,&
98 xc_rho_set_type,&
99 xc_rho_set_update
100 USE xc_xbecke88, ONLY: xb88_lda_info,&
101 xb88_lsd_info
102#include "./base/base_uses.f90"
103
104 IMPLICIT NONE
105
106 PRIVATE
107
108 PUBLIC :: add_saop_pot
109
110 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'xc_pot_saop'
111
112 ! should be eliminated
113 REAL(KIND=dp), PARAMETER :: alpha = 1.19_dp, beta = 0.01_dp, k_rho = 0.42_dp
114 REAL(KIND=dp), PARAMETER :: kappa = 0.804_dp, mu = 0.21951_dp, &
115 beta_ec = 0.066725_dp, gamma_saop = 0.031091_dp
116
117CONTAINS
118
119! **************************************************************************************************
120!> \brief ...
121!> \param ks_matrix ...
122!> \param qs_env ...
123!> \param oe_corr ...
124! **************************************************************************************************
125 SUBROUTINE add_saop_pot(ks_matrix, qs_env, oe_corr)
126
127 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix
128 TYPE(qs_environment_type), POINTER :: qs_env
129 INTEGER, INTENT(IN) :: oe_corr
130
131 INTEGER :: dft_method_id, homo, i, ispin, j, k, &
132 nspins, orb, xc_deriv_method_id, &
133 xc_rho_smooth_id
134 INTEGER, DIMENSION(2) :: ncol, nrow
135 INTEGER, DIMENSION(2, 3) :: bo
136 LOGICAL :: compute_virial, gapw, lsd
137 REAL(kind=dp) :: density_cut, efac, gradient_cut, &
138 tau_cut, we_gllb, we_lb, xc_energy
139 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: coeff_col
140 REAL(kind=dp), DIMENSION(3, 3) :: virial_xc_tmp
141 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues
142 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: e_uniform
143 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: single_mo_coeff
144 TYPE(cp_fm_type), POINTER :: mo_coeff
145 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: orbital_density_matrix, rho_struct_ao
146 TYPE(mo_set_type), DIMENSION(:), POINTER :: molecular_orbitals
147 TYPE(pw_c1d_gs_type) :: orbital_g
148 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
149 TYPE(pw_env_type), POINTER :: pw_env
150 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
151 TYPE(pw_r3d_rs_type) :: orbital
152 TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:) :: vxc_gllb, vxc_saop
153 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r, rho_struct_r, tau, vxc_lb, &
154 vxc_tau, vxc_tmp
155 TYPE(qs_ks_env_type), POINTER :: ks_env
156 TYPE(qs_rho_type), POINTER :: rho_struct
157 TYPE(section_vals_type), POINTER :: input, xc_fun_section_orig, &
158 xc_fun_section_tmp, xc_section_orig, &
159 xc_section_tmp
160 TYPE(virial_type), POINTER :: virial
161 TYPE(xc_derivative_set_type) :: deriv_set
162 TYPE(xc_derivative_type), POINTER :: deriv
163 TYPE(xc_rho_cflags_type) :: needs
164 TYPE(xc_rho_set_type) :: rho_set
165
166 NULLIFY (ks_env, pw_env, auxbas_pw_pool, input)
167 NULLIFY (rho_g, rho_r, tau, rho_struct, e_uniform)
168 NULLIFY (vxc_lb, vxc_tmp, vxc_tau)
169 NULLIFY (mo_eigenvalues, deriv, rho_struct_r, rho_struct_ao)
170 NULLIFY (orbital_density_matrix, xc_section_tmp, xc_fun_section_tmp)
171
172 CALL get_qs_env(qs_env, &
173 ks_env=ks_env, &
174 rho=rho_struct, &
175 pw_env=pw_env, &
176 input=input, &
177 virial=virial, &
178 mos=molecular_orbitals)
179 compute_virial = virial%pv_calculate .AND. (.NOT. virial%pv_numer)
180 CALL section_vals_val_get(input, "DFT%QS%METHOD", i_val=dft_method_id)
181 gapw = (dft_method_id == do_method_gapw)
182
183 xc_section_orig => section_vals_get_subs_vals(input, "DFT%XC")
184 CALL section_vals_retain(xc_section_orig)
185 CALL section_vals_duplicate(xc_section_orig, xc_section_tmp)
186
187 CALL section_vals_val_get(xc_section_orig, "DENSITY_CUTOFF", &
188 r_val=density_cut)
189 CALL section_vals_val_get(xc_section_orig, "GRADIENT_CUTOFF", &
190 r_val=gradient_cut)
191 CALL section_vals_val_get(xc_section_orig, "TAU_CUTOFF", &
192 r_val=tau_cut)
193
194 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
195
196 CALL section_vals_val_get(input, "DFT%LSD", l_val=lsd)
197 IF (lsd) THEN
198 nspins = 2
199 ELSE
200 nspins = 1
201 END IF
202
203 ALLOCATE (single_mo_coeff(nspins))
204 CALL dbcsr_allocate_matrix_set(orbital_density_matrix, nspins)
205 CALL qs_rho_get(rho_struct, rho_r=rho_struct_r, rho_ao=rho_struct_ao)
206 rho_r => rho_struct_r
207 DO ispin = 1, nspins
208 ALLOCATE (orbital_density_matrix(ispin)%matrix)
209 CALL dbcsr_copy(orbital_density_matrix(ispin)%matrix, &
210 rho_struct_ao(ispin)%matrix, "orbital density")
211 END DO
212 bo = rho_r(1)%pw_grid%bounds_local
213
214 !---------------------------!
215 ! create the density needed !
216 !---------------------------!
217 CALL xc_rho_set_create(rho_set, bo, &
218 density_cut, &
219 gradient_cut, &
220 tau_cut)
221 CALL xc_rho_cflags_setall(needs, .false.)
222 IF (lsd) THEN
223 CALL xb88_lsd_info(needs=needs)
224 needs%norm_drho = .true.
225 ELSE
226 CALL xb88_lda_info(needs=needs)
227 END IF
228 CALL section_vals_val_get(xc_section_orig, "XC_GRID%XC_DERIV", &
229 i_val=xc_deriv_method_id)
230 CALL section_vals_val_get(xc_section_orig, "XC_GRID%XC_SMOOTH_RHO", &
231 i_val=xc_rho_smooth_id)
232 CALL xc_rho_set_update(rho_set, rho_r, rho_g, tau, needs, &
233 xc_deriv_method_id, &
234 xc_rho_smooth_id, &
235 auxbas_pw_pool)
236
237 !----------------------------------------!
238 ! Construct the LB94 potential in vxc_LB !
239 !----------------------------------------!
240 xc_fun_section_orig => section_vals_get_subs_vals(xc_section_orig, &
241 "XC_FUNCTIONAL")
242 CALL section_vals_create(xc_fun_section_tmp, xc_fun_section_orig%section)
243 CALL section_vals_val_set(xc_fun_section_tmp, "_SECTION_PARAMETERS_", &
244 i_val=xc_funct_no_shortcut)
245 CALL section_vals_val_set(xc_fun_section_tmp, "XALPHA%_SECTION_PARAMETERS_", &
246 l_val=.true.)
247 CALL section_vals_set_subs_vals(xc_section_tmp, "XC_FUNCTIONAL", &
248 xc_fun_section_tmp)
249
250 cpassert(.NOT. compute_virial)
251! CALL xc_vxc_pw_create(vxc_tmp, vxc_tau, xc_energy, rho_r, rho_g, tau, &
252! xc_section_tmp, auxbas_pw_pool, &
253! compute_virial=.FALSE., virial_xc=virial_xc_tmp)
254 CALL xc_vxc_pw_create1(vxc_tmp, vxc_tau, rho_r, rho_g, tau, xc_energy, &
255 xc_section_tmp, auxbas_pw_pool, &
256 compute_virial=.false., virial_xc=virial_xc_tmp)
257
258 CALL section_vals_val_set(xc_fun_section_tmp, "XALPHA%_SECTION_PARAMETERS_", &
259 l_val=.false.)
260 CALL section_vals_val_set(xc_fun_section_tmp, "PZ81%_SECTION_PARAMETERS_", &
261 l_val=.true.)
262
263 cpassert(.NOT. compute_virial)
264! CALL xc_vxc_pw_create(vxc_LB, vxc_tau, xc_energy, rho_r, rho_g, tau, &
265! xc_section_tmp, auxbas_pw_pool, &
266! compute_virial=.FALSE., virial_xc=virial_xc_tmp)
267 CALL xc_vxc_pw_create1(vxc_lb, vxc_tau, rho_r, rho_g, tau, xc_energy, &
268 xc_section_tmp, auxbas_pw_pool, &
269 compute_virial=.false., virial_xc=virial_xc_tmp)
270
271 DO ispin = 1, nspins
272 CALL pw_axpy(vxc_tmp(ispin), vxc_lb(ispin), alpha)
273 END DO
274
275 DO ispin = 1, nspins
276 CALL add_lb_pot(vxc_tmp(ispin)%array, rho_set, lsd, ispin)
277 CALL pw_axpy(vxc_tmp(ispin), vxc_lb(ispin), -1.0_dp)
278 END DO
279
280 !-----------------------------------------------------------------------------------!
281 ! Construct 2 times PBE one particle density from the PZ correlation energy density !
282 !-----------------------------------------------------------------------------------!
283 CALL xc_dset_create(deriv_set, local_bounds=bo)
284 CALL xc_functionals_eval(xc_fun_section_tmp, &
285 lsd=lsd, &
286 rho_set=rho_set, &
287 deriv_set=deriv_set, &
288 deriv_order=0)
289
290 deriv => xc_dset_get_derivative(deriv_set, [INTEGER::])
291 CALL xc_derivative_get(deriv, deriv_data=e_uniform)
292
293 ALLOCATE (vxc_gllb(nspins))
294 DO ispin = 1, nspins
295 CALL auxbas_pw_pool%create_pw(vxc_gllb(ispin))
296 END DO
297
298 DO ispin = 1, nspins
299 CALL calc_2excpbe(vxc_gllb(ispin)%array, rho_set, e_uniform, lsd)
300 END DO
301
302 CALL xc_dset_release(deriv_set)
303
304 CALL auxbas_pw_pool%create_pw(orbital)
305 CALL auxbas_pw_pool%create_pw(orbital_g)
306
307 DO ispin = 1, nspins
308
309 CALL get_mo_set(molecular_orbitals(ispin), &
310 mo_coeff=mo_coeff, &
311 eigenvalues=mo_eigenvalues, &
312 homo=homo)
313 CALL cp_fm_create(single_mo_coeff(ispin), &
314 mo_coeff%matrix_struct, &
315 "orbital density matrix")
316
317 CALL cp_fm_get_info(single_mo_coeff(ispin), &
318 nrow_global=nrow(ispin), ncol_global=ncol(ispin))
319 ALLOCATE (coeff_col(nrow(ispin), 1))
320
321 CALL pw_zero(vxc_tmp(ispin))
322
323 DO orb = 1, homo - 1
324
325 efac = k_rho*sqrt(mo_eigenvalues(homo) - mo_eigenvalues(orb))
326 IF (.NOT. lsd) efac = 2.0_dp*efac
327
328 CALL cp_fm_set_all(single_mo_coeff(ispin), 0.0_dp)
329 CALL cp_fm_get_submatrix(mo_coeff, coeff_col, &
330 1, orb, nrow(ispin), 1)
331 CALL cp_fm_set_submatrix(single_mo_coeff(ispin), coeff_col, &
332 1, orb)
333 CALL dbcsr_set(orbital_density_matrix(ispin)%matrix, 0.0_dp)
334 CALL cp_dbcsr_plus_fm_fm_t(orbital_density_matrix(ispin)%matrix, &
335 matrix_v=single_mo_coeff(ispin), &
336 ncol=ncol(ispin), &
337 alpha=1.0_dp)
338 CALL pw_zero(orbital)
339 CALL pw_zero(orbital_g)
340 CALL calculate_rho_elec(matrix_p=orbital_density_matrix(ispin)%matrix, &
341 rho=orbital, rho_gspace=orbital_g, &
342 ks_env=ks_env)
343
344 CALL pw_axpy(orbital, vxc_tmp(ispin), efac)
345
346 END DO
347 DEALLOCATE (coeff_col)
348
349 DO k = bo(1, 3), bo(2, 3)
350 DO j = bo(1, 2), bo(2, 2)
351 DO i = bo(1, 1), bo(2, 1)
352 IF (rho_r(ispin)%array(i, j, k) > density_cut) THEN
353 vxc_tmp(ispin)%array(i, j, k) = vxc_tmp(ispin)%array(i, j, k)/ &
354 rho_r(ispin)%array(i, j, k)
355 ELSE
356 vxc_tmp(ispin)%array(i, j, k) = 0.0_dp
357 END IF
358 END DO
359 END DO
360 END DO
361
362 CALL pw_axpy(vxc_tmp(ispin), vxc_gllb(ispin), 1.0_dp)
363
364 END DO
365
366 !---------------!
367 ! Assemble SAOP !
368 !---------------!
369 ALLOCATE (vxc_saop(nspins))
370
371 DO ispin = 1, nspins
372
373 CALL get_mo_set(molecular_orbitals(ispin), &
374 mo_coeff=mo_coeff, &
375 eigenvalues=mo_eigenvalues, &
376 homo=homo)
377 CALL auxbas_pw_pool%create_pw(vxc_saop(ispin))
378 CALL pw_zero(vxc_saop(ispin))
379
380 ALLOCATE (coeff_col(nrow(ispin), 1))
381
382 DO orb = 1, homo
383
384 we_lb = exp(-2.0_dp*(mo_eigenvalues(homo) - mo_eigenvalues(orb))**2)
385 we_gllb = 1.0_dp - we_lb
386 IF (.NOT. lsd) THEN
387 we_lb = 2.0_dp*we_lb
388 we_gllb = 2.0_dp*we_gllb
389 END IF
390
391 vxc_tmp(ispin)%array = we_lb*vxc_lb(ispin)%array + &
392 we_gllb*vxc_gllb(ispin)%array
393
394 CALL cp_fm_set_all(single_mo_coeff(ispin), 0.0_dp)
395 CALL cp_fm_get_submatrix(mo_coeff, coeff_col, &
396 1, orb, nrow(ispin), 1)
397 CALL cp_fm_set_submatrix(single_mo_coeff(ispin), coeff_col, &
398 1, orb)
399 CALL dbcsr_set(orbital_density_matrix(ispin)%matrix, 0.0_dp)
400 CALL cp_dbcsr_plus_fm_fm_t(orbital_density_matrix(ispin)%matrix, &
401 matrix_v=single_mo_coeff(ispin), &
402 ncol=ncol(ispin), &
403 alpha=1.0_dp)
404 CALL pw_zero(orbital)
405 CALL pw_zero(orbital_g)
406 CALL calculate_rho_elec(matrix_p=orbital_density_matrix(ispin)%matrix, &
407 rho=orbital, rho_gspace=orbital_g, &
408 ks_env=ks_env)
409
410 vxc_saop(ispin)%array = vxc_saop(ispin)%array + &
411 orbital%array*vxc_tmp(ispin)%array
412
413 END DO
414
415 CALL dbcsr_deallocate_matrix(orbital_density_matrix(ispin)%matrix)
416
417 DEALLOCATE (coeff_col)
418
419 DO k = bo(1, 3), bo(2, 3)
420 DO j = bo(1, 2), bo(2, 2)
421 DO i = bo(1, 1), bo(2, 1)
422 IF (rho_r(ispin)%array(i, j, k) > density_cut) THEN
423 vxc_saop(ispin)%array(i, j, k) = vxc_saop(ispin)%array(i, j, k)/ &
424 rho_r(ispin)%array(i, j, k)
425 ELSE
426 vxc_saop(ispin)%array(i, j, k) = 0.0_dp
427 END IF
428 END DO
429 END DO
430 END DO
431
432 END DO
433
434 CALL cp_fm_release(single_mo_coeff)
435
436 CALL xc_rho_set_release(rho_set, auxbas_pw_pool)
437 CALL auxbas_pw_pool%give_back_pw(orbital)
438 CALL auxbas_pw_pool%give_back_pw(orbital_g)
439
440 !--------------------!
441 ! Do the integration !
442 !--------------------!
443 DO ispin = 1, nspins
444
445 IF (oe_corr == oe_lb) THEN
446 CALL pw_copy(vxc_lb(ispin), vxc_saop(ispin))
447 ELSE IF (oe_corr == oe_gllb) THEN
448 CALL pw_copy(vxc_gllb(ispin), vxc_saop(ispin))
449 END IF
450 CALL pw_scale(vxc_saop(ispin), vxc_saop(ispin)%pw_grid%dvol)
451
452 CALL integrate_v_rspace(v_rspace=vxc_saop(ispin), pmat=rho_struct_ao(ispin), &
453 hmat=ks_matrix(ispin), qs_env=qs_env, &
454 calculate_forces=.false., &
455 gapw=gapw)
456
457 END DO
458
459 DO ispin = 1, nspins
460 CALL auxbas_pw_pool%give_back_pw(vxc_saop(ispin))
461 CALL auxbas_pw_pool%give_back_pw(vxc_gllb(ispin))
462 CALL vxc_lb(ispin)%release()
463 CALL vxc_tmp(ispin)%release()
464 END DO
465 DEALLOCATE (vxc_gllb, vxc_lb, vxc_tmp, orbital_density_matrix)
466
467 DEALLOCATE (vxc_saop)
468
469 CALL section_vals_release(xc_fun_section_tmp)
470 CALL section_vals_release(xc_section_tmp)
471 CALL section_vals_release(xc_section_orig)
472
473 !-----------------------!
474 ! Call the GAPW routine !
475 !-----------------------!
476 IF (gapw) THEN
477 CALL gapw_add_atomic_saop_pot(qs_env, oe_corr)
478 END IF
479
480 END SUBROUTINE add_saop_pot
481
482! **************************************************************************************************
483!> \brief ...
484!> \param qs_env ...
485!> \param oe_corr ...
486! **************************************************************************************************
487 SUBROUTINE gapw_add_atomic_saop_pot(qs_env, oe_corr)
488
489 TYPE(qs_environment_type), POINTER :: qs_env
490 INTEGER, INTENT(IN) :: oe_corr
491
492 INTEGER :: ia, iat, iatom, ikind, ir, ispin, na, &
493 natom, nr, ns, nspins, orb
494 INTEGER, DIMENSION(2) :: bo, homo, ncol, nrow
495 INTEGER, DIMENSION(2, 3) :: bounds
496 INTEGER, DIMENSION(:), POINTER :: atom_list
497 LOGICAL :: lsd, paw_atom
498 REAL(dp), DIMENSION(:, :, :), POINTER :: tau
499 REAL(kind=dp) :: density_cut, efac, exc, gradient_cut, &
500 tau_cut, we_gllb, we_lb
501 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: coeff_col
502 REAL(kind=dp), DIMENSION(:, :), POINTER :: weight
503 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: dummy, e_uniform, rho_h, rho_s, vtau, &
504 vxc_gllb_h, vxc_gllb_s, vxc_lb_h, vxc_lb_s, vxc_saop_h, vxc_saop_s, vxc_tmp_h, vxc_tmp_s
505 REAL(kind=dp), DIMENSION(:, :, :, :), POINTER :: drho_h, drho_s, vxg
506 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
507 TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: mo_eigenvalues
508 TYPE(cp_fm_p_type), ALLOCATABLE, DIMENSION(:) :: mo_coeff
509 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: single_mo_coeff
510 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, orbital_density_matrix, &
511 rho_struct_ao
512 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ksmat, psmat
513 TYPE(dft_control_type), POINTER :: dft_control
514 TYPE(grid_atom_type), POINTER :: atomic_grid, grid_atom
515 TYPE(gto_basis_set_type), POINTER :: orb_basis
516 TYPE(harmonics_atom_type), POINTER :: harmonics
517 TYPE(local_rho_type), POINTER :: local_rho_set
518 TYPE(mo_set_type), DIMENSION(:), POINTER :: molecular_orbitals
519 TYPE(mp_para_env_type), POINTER :: para_env
520 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
521 POINTER :: sab
522 TYPE(oce_matrix_type), POINTER :: oce
523 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
524 TYPE(qs_rho_type), POINTER :: rho_structure
525 TYPE(rho_atom_coeff), DIMENSION(:), POINTER :: dr_h, dr_s, int_hh, int_ss, r_h, r_s
526 TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: r_h_d, r_s_d
527 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
528 TYPE(rho_atom_type), POINTER :: rho_atom
529 TYPE(section_vals_type), POINTER :: input, xc_fun_section_orig, &
530 xc_fun_section_tmp, xc_section_orig, &
531 xc_section_tmp
532 TYPE(xc_derivative_set_type) :: deriv_set
533 TYPE(xc_derivative_type), POINTER :: deriv
534 TYPE(xc_rho_cflags_type) :: needs, needs_orbs
535 TYPE(xc_rho_set_type) :: orb_rho_set_h, orb_rho_set_s, rho_set_h, &
536 rho_set_s
537
538 NULLIFY (weight, rho_h, rho_s, vxc_lb_h, vxc_lb_s, vxc_gllb_h, vxc_gllb_s, &
539 vxc_tmp_h, vxc_tmp_s, vtau, dummy, e_uniform, drho_h, drho_s, vxg, atom_list, &
540 atomic_kind_set, qs_kind_set, deriv, atomic_grid, rho_struct_ao, &
541 harmonics, molecular_orbitals, rho_structure, r_h, r_s, dr_h, dr_s, &
542 r_h_d, r_s_d, rho_atom_set, rho_atom, para_env, &
543 mo_eigenvalues, local_rho_set, matrix_ks, &
544 orbital_density_matrix, vxc_saop_h, vxc_saop_s)
545
546 ! tau is needed for fill_rho_set, but should never be used
547 NULLIFY (tau)
548 NULLIFY (dft_control, oce, sab)
549
550 CALL get_qs_env(qs_env, input=input, &
551 rho=rho_structure, &
552 mos=molecular_orbitals, &
553 atomic_kind_set=atomic_kind_set, &
554 qs_kind_set=qs_kind_set, &
555 rho_atom_set=rho_atom_set, &
556 matrix_ks=matrix_ks, &
557 dft_control=dft_control, &
558 para_env=para_env, &
559 oce=oce, sab_orb=sab)
560
561 CALL qs_rho_get(rho_structure, rho_ao=rho_struct_ao)
562
563 xc_section_orig => section_vals_get_subs_vals(input, "DFT%XC")
564 CALL section_vals_retain(xc_section_orig)
565 CALL section_vals_duplicate(xc_section_orig, xc_section_tmp)
566
567 ! [SC] the following code can be traced back to SVN rev. 4296 (git:f97138b) that
568 ! has removed the component 'nspins' from the derived type 'dft_control_type'.
569 ! Is it worth to remove the code below in favour of 'dft_control%nspins'
570 ! since its reintroduction? Note that in case of ROKS calculations,
571 ! 'lsd == .FALSE.' but 'dft_control%nspins == 2'.
572 CALL section_vals_val_get(input, "DFT%LSD", l_val=lsd)
573 IF (lsd) THEN
574 nspins = 2
575 ELSE
576 nspins = 1
577 END IF
578
579 CALL section_vals_val_get(xc_section_orig, "DENSITY_CUTOFF", &
580 r_val=density_cut)
581 CALL section_vals_val_get(xc_section_orig, "GRADIENT_CUTOFF", &
582 r_val=gradient_cut)
583 CALL section_vals_val_get(xc_section_orig, "TAU_CUTOFF", &
584 r_val=tau_cut)
585
586 ! remap pointer
587 ns = SIZE(rho_struct_ao)
588 psmat(1:ns, 1:1) => rho_struct_ao(1:ns)
589 CALL calculate_rho_atom_coeff(qs_env, psmat, rho_atom_set, qs_kind_set, oce, sab, para_env)
590 CALL prepare_gapw_den(qs_env)
591
592 ALLOCATE (mo_coeff(nspins), single_mo_coeff(nspins), mo_eigenvalues(nspins))
593
594 CALL dbcsr_allocate_matrix_set(orbital_density_matrix, nspins)
595
596 DO ispin = 1, nspins
597 CALL get_mo_set(molecular_orbitals(ispin), &
598 mo_coeff=mo_coeff(ispin)%matrix, &
599 eigenvalues=mo_eigenvalues(ispin)%array, &
600 homo=homo(ispin))
601 CALL cp_fm_create(single_mo_coeff(ispin), &
602 mo_coeff(ispin)%matrix%matrix_struct, &
603 "orbital density matrix")
604 CALL cp_fm_get_info(single_mo_coeff(ispin), &
605 nrow_global=nrow(ispin), ncol_global=ncol(ispin))
606 ALLOCATE (orbital_density_matrix(ispin)%matrix)
607 CALL dbcsr_copy(orbital_density_matrix(ispin)%matrix, &
608 rho_struct_ao(ispin)%matrix, &
609 "orbital density")
610 END DO
611 CALL local_rho_set_create(local_rho_set)
612 CALL allocate_rho_atom_internals(local_rho_set%rho_atom_set, atomic_kind_set, &
613 qs_kind_set, dft_control, para_env)
614
615 DO ikind = 1, SIZE(atomic_kind_set)
616 CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=natom)
617
618 CALL get_qs_kind(qs_kind_set(ikind), paw_atom=paw_atom, &
619 harmonics=harmonics, grid_atom=atomic_grid)
620 IF (.NOT. paw_atom) cycle
621
622 nr = atomic_grid%nr
623 na = atomic_grid%ng_sphere
624 bounds(1:2, 1:3) = 1
625 bounds(2, 1) = na
626 bounds(2, 2) = nr
627
628 CALL xc_dset_create(deriv_set, local_bounds=bounds)
629
630 CALL xc_rho_set_create(rho_set_h, bounds, density_cut, &
631 gradient_cut, tau_cut)
632 CALL xc_rho_set_create(rho_set_s, bounds, density_cut, &
633 gradient_cut, tau_cut)
634 CALL xc_rho_set_create(orb_rho_set_h, bounds, density_cut, &
635 gradient_cut, tau_cut)
636 CALL xc_rho_set_create(orb_rho_set_s, bounds, density_cut, &
637 gradient_cut, tau_cut)
638
639 CALL xc_rho_cflags_setall(needs, .false.)
640 IF (lsd) THEN
641 CALL xb88_lsd_info(needs=needs)
642 needs%norm_drho = .true.
643 ELSE
644 CALL xb88_lda_info(needs=needs)
645 END IF
646 CALL xc_rho_set_atom_update(rho_set_h, needs, nspins, bounds)
647 CALL xc_rho_set_atom_update(rho_set_s, needs, nspins, bounds)
648 CALL xc_rho_cflags_setall(needs_orbs, .false.)
649 needs_orbs%rho = .true.
650 IF (lsd) needs_orbs%rho_spin = .true.
651 CALL xc_rho_set_atom_update(orb_rho_set_h, needs, nspins, bounds)
652 CALL xc_rho_set_atom_update(orb_rho_set_s, needs, nspins, bounds)
653
654 ALLOCATE (rho_h(1:na, 1:nr, 1:nspins), rho_s(1:na, 1:nr, 1:nspins))
655 ALLOCATE (weight(1:na, 1:nr))
656 ALLOCATE (vxc_lb_h(1:na, 1:nr, 1:nspins), vxc_lb_s(1:na, 1:nr, 1:nspins))
657 ALLOCATE (vxc_gllb_h(1:na, 1:nr, 1:nspins), vxc_gllb_s(1:na, 1:nr, 1:nspins))
658 ALLOCATE (vxc_tmp_h(1:na, 1:nr, 1:nspins), vxc_tmp_s(1:na, 1:nr, 1:nspins))
659 ALLOCATE (vxc_saop_h(1:na, 1:nr, 1:nspins), vxc_saop_s(1:na, 1:nr, 1:nspins))
660 ALLOCATE (drho_h(1:4, 1:na, 1:nr, 1:nspins), drho_s(1:4, 1:na, 1:nr, 1:nspins))
661
662 ! Distribute the atoms of this kind
663 bo = get_limit(natom, para_env%num_pe, para_env%mepos)
664
665 DO iat = 1, natom !bo(1),bo(2)
666 iatom = atom_list(iat)
667
668 rho_atom => rho_atom_set(iatom)
669 NULLIFY (r_h, r_s, dr_h, dr_s, r_h_d, r_s_d)
670 CALL get_rho_atom(rho_atom=rho_atom, rho_rad_h=r_h, &
671 rho_rad_s=r_s, drho_rad_h=dr_h, &
672 drho_rad_s=dr_s, rho_rad_h_d=r_h_d, &
673 rho_rad_s_d=r_s_d)
674 rho_h = 0.0_dp
675 rho_s = 0.0_dp
676 drho_h = 0.0_dp
677 drho_s = 0.0_dp
678 DO ir = 1, nr
679 CALL calc_rho_angular(atomic_grid, harmonics, nspins, .true., &
680 ir, r_h, r_s, rho_h, rho_s, &
681 dr_h, dr_s, r_h_d, r_s_d, drho_h, drho_s)
682 END DO
683 DO ir = 1, nr
684 CALL fill_rho_set(rho_set_h, lsd, nspins, needs, rho_h, drho_h, tau, na, ir)
685 CALL fill_rho_set(rho_set_s, lsd, nspins, needs, rho_s, drho_s, tau, na, ir)
686 END DO
687 DO ir = 1, nr
688 DO ia = 1, na
689 weight(ia, ir) = atomic_grid%wr(ir)*atomic_grid%wa(ia)
690 END DO
691 END DO
692
693 !-----------------------------!
694 ! 1. Slater exchange for LB94 !
695 !-----------------------------!
696 xc_fun_section_orig => section_vals_get_subs_vals(xc_section_orig, &
697 "XC_FUNCTIONAL")
698 CALL section_vals_create(xc_fun_section_tmp, xc_fun_section_orig%section)
699 CALL section_vals_val_set(xc_fun_section_tmp, "_SECTION_PARAMETERS_", &
700 i_val=xc_funct_no_shortcut)
701 CALL section_vals_val_set(xc_fun_section_tmp, "XALPHA%_SECTION_PARAMETERS_", &
702 l_val=.true.)
703 CALL section_vals_set_subs_vals(xc_section_tmp, "XC_FUNCTIONAL", &
704 xc_fun_section_tmp)
705
706 !---------------------!
707 ! Both: hard and soft !
708 !---------------------!
709 CALL xc_dset_zero_all(deriv_set)
710 CALL vxc_of_r_new(xc_fun_section_tmp, rho_set_h, deriv_set, 1, needs, &
711 weight, lsd, na, nr, exc, vxc_tmp_h, vxg, vtau)
712 CALL xc_dset_zero_all(deriv_set)
713 CALL vxc_of_r_new(xc_fun_section_tmp, rho_set_s, deriv_set, 1, needs, &
714 weight, lsd, na, nr, exc, vxc_tmp_s, vxg, vtau)
715
716 !-------------------------------------------!
717 ! 2. PZ correlation for LB94 and ec_uniform !
718 !-------------------------------------------!
719 CALL section_vals_val_set(xc_fun_section_tmp, "XALPHA%_SECTION_PARAMETERS_", &
720 l_val=.false.)
721 CALL section_vals_val_set(xc_fun_section_tmp, "PZ81%_SECTION_PARAMETERS_", &
722 l_val=.true.)
723
724 !------!
725 ! Hard !
726 !------!
727 CALL xc_dset_zero_all(deriv_set)
728 CALL vxc_of_r_new(xc_fun_section_tmp, rho_set_h, deriv_set, 1, needs, &
729 weight, lsd, na, nr, exc, vxc_lb_h, vxg, vtau)
730 vxc_lb_h = vxc_lb_h + alpha*vxc_tmp_h
731 DO ispin = 1, nspins
732 dummy => vxc_tmp_h(:, :, ispin:ispin)
733 CALL add_lb_pot(dummy, rho_set_h, lsd, ispin)
734 vxc_lb_h(:, :, ispin) = vxc_lb_h(:, :, ispin) - weight(:, :)*vxc_tmp_h(:, :, ispin)
735 END DO
736 NULLIFY (dummy)
737
738 vxc_gllb_h = 0.0_dp
739 deriv => xc_dset_get_derivative(deriv_set, [INTEGER::])
740 cpassert(ASSOCIATED(deriv))
741 CALL xc_derivative_get(deriv, deriv_data=e_uniform)
742 DO ispin = 1, nspins
743 dummy => vxc_gllb_h(:, :, ispin:ispin)
744 CALL calc_2excpbe(dummy, rho_set_h, e_uniform, lsd)
745 vxc_gllb_h(:, :, ispin) = vxc_gllb_h(:, :, ispin)*weight(:, :)
746 END DO
747 NULLIFY (deriv, dummy, e_uniform)
748
749 !------!
750 ! Soft !
751 !------!
752 CALL xc_dset_zero_all(deriv_set)
753 CALL vxc_of_r_new(xc_fun_section_tmp, rho_set_s, deriv_set, 1, needs, &
754 weight, lsd, na, nr, exc, vxc_lb_s, vxg, vtau)
755
756 vxc_lb_s = vxc_lb_s + alpha*vxc_tmp_s
757 DO ispin = 1, nspins
758 dummy => vxc_tmp_s(:, :, ispin:ispin)
759 CALL add_lb_pot(dummy, rho_set_s, lsd, ispin)
760 vxc_lb_s(:, :, ispin) = vxc_lb_s(:, :, ispin) - weight(:, :)*vxc_tmp_s(:, :, ispin)
761 END DO
762 NULLIFY (dummy)
763
764 vxc_gllb_s = 0.0_dp
765 deriv => xc_dset_get_derivative(deriv_set, [INTEGER::])
766 cpassert(ASSOCIATED(deriv))
767 CALL xc_derivative_get(deriv, deriv_data=e_uniform)
768 DO ispin = 1, nspins
769 dummy => vxc_gllb_s(:, :, ispin:ispin)
770 CALL calc_2excpbe(dummy, rho_set_s, e_uniform, lsd)
771 vxc_gllb_s(:, :, ispin) = vxc_gllb_s(:, :, ispin)*weight(:, :)
772 END DO
773 NULLIFY (deriv, dummy, e_uniform)
774
775 !------------------!
776 ! Now the orbitals !
777 !------------------!
778 vxc_tmp_h = 0.0_dp; vxc_tmp_s = 0.0_dp
779
780 DO ispin = 1, nspins
781
782 DO orb = 1, homo(ispin) - 1
783
784 ALLOCATE (coeff_col(nrow(ispin), 1))
785
786 efac = k_rho*sqrt(mo_eigenvalues(ispin)%array(homo(ispin)) - &
787 mo_eigenvalues(ispin)%array(orb))
788 IF (.NOT. lsd) efac = 2.0_dp*efac
789
790 CALL cp_fm_set_all(single_mo_coeff(ispin), 0.0_dp)
791 CALL cp_fm_get_submatrix(mo_coeff(ispin)%matrix, coeff_col, &
792 1, orb, nrow(ispin), 1)
793 CALL cp_fm_set_submatrix(single_mo_coeff(ispin), coeff_col, &
794 1, orb)
795 CALL dbcsr_set(orbital_density_matrix(ispin)%matrix, 0.0_dp)
796 CALL cp_dbcsr_plus_fm_fm_t(orbital_density_matrix(ispin)%matrix, &
797 matrix_v=single_mo_coeff(ispin), &
798 ncol=ncol(ispin), &
799 alpha=1.0_dp)
800
801 DEALLOCATE (coeff_col)
802
803 ! This calculates the CPC and density on the grids for every atom even though
804 ! we need it only for iatom at the moment. It seems that to circumvent this,
805 ! the routines must be adapted to calculate just iatom
806 ! remap pointer
807 ns = SIZE(orbital_density_matrix)
808 psmat(1:ns, 1:1) => orbital_density_matrix(1:ns)
809 CALL calculate_rho_atom_coeff(qs_env, psmat, local_rho_set%rho_atom_set, qs_kind_set, oce, sab, para_env)
810 CALL prepare_gapw_den(qs_env, local_rho_set, .false.)
811
812 rho_atom => local_rho_set%rho_atom_set(iatom)
813 NULLIFY (r_h, r_s, dr_h, dr_s, r_h_d, r_s_d)
814 CALL get_rho_atom(rho_atom=rho_atom, rho_rad_h=r_h, rho_rad_s=r_s)
815 rho_h = 0.0_dp
816 rho_s = 0.0_dp
817 drho_h = 0.0_dp
818 drho_s = 0.0_dp
819 DO ir = 1, nr
820 CALL calc_rho_angular(atomic_grid, harmonics, nspins, .false., &
821 ir, r_h, r_s, rho_h, rho_s, &
822 dr_h, dr_s, r_h_d, r_s_d, drho_h, drho_s)
823 END DO
824 DO ir = 1, nr
825 CALL fill_rho_set(orb_rho_set_h, lsd, nspins, needs_orbs, rho_h, drho_h, tau, na, ir)
826 CALL fill_rho_set(orb_rho_set_s, lsd, nspins, needs_orbs, rho_s, drho_s, tau, na, ir)
827 END DO
828
829 IF (lsd) THEN
830 IF (ispin == 1) THEN
831 vxc_tmp_h(:, :, 1) = vxc_tmp_h(:, :, 1) + efac*orb_rho_set_h%rhoa(:, :, 1)
832 vxc_tmp_s(:, :, 1) = vxc_tmp_s(:, :, 1) + efac*orb_rho_set_s%rhoa(:, :, 1)
833 ELSE
834 vxc_tmp_h(:, :, 2) = vxc_tmp_h(:, :, 2) + efac*orb_rho_set_h%rhob(:, :, 1)
835 vxc_tmp_s(:, :, 2) = vxc_tmp_s(:, :, 2) + efac*orb_rho_set_s%rhob(:, :, 1)
836 END IF
837 ELSE
838 vxc_tmp_h(:, :, 1) = vxc_tmp_h(:, :, 1) + efac*orb_rho_set_h%rho(:, :, 1)
839 vxc_tmp_s(:, :, 1) = vxc_tmp_s(:, :, 1) + efac*orb_rho_set_s%rho(:, :, 1)
840 END IF
841
842 END DO ! orb
843
844 END DO ! ispin
845
846 IF (lsd) THEN
847 DO ir = 1, nr
848 DO ia = 1, na
849 IF (rho_set_h%rhoa(ia, ir, 1) > rho_set_h%rho_cutoff) &
850 vxc_gllb_h(ia, ir, 1) = vxc_gllb_h(ia, ir, 1) + &
851 weight(ia, ir)*vxc_tmp_h(ia, ir, 1)/rho_set_h%rhoa(ia, ir, 1)
852 IF (rho_set_h%rhob(ia, ir, 1) > rho_set_h%rho_cutoff) &
853 vxc_gllb_h(ia, ir, 2) = vxc_gllb_h(ia, ir, 2) + &
854 weight(ia, ir)*vxc_tmp_h(ia, ir, 2)/rho_set_h%rhob(ia, ir, 1)
855 IF (rho_set_s%rhoa(ia, ir, 1) > rho_set_s%rho_cutoff) &
856 vxc_gllb_s(ia, ir, 1) = vxc_gllb_s(ia, ir, 1) + &
857 weight(ia, ir)*vxc_tmp_s(ia, ir, 1)/rho_set_s%rhoa(ia, ir, 1)
858 IF (rho_set_s%rhob(ia, ir, 1) > rho_set_s%rho_cutoff) &
859 vxc_gllb_s(ia, ir, 2) = vxc_gllb_s(ia, ir, 2) + &
860 weight(ia, ir)*vxc_tmp_s(ia, ir, 2)/rho_set_s%rhob(ia, ir, 1)
861 END DO
862 END DO
863 ELSE
864 DO ir = 1, nr
865 DO ia = 1, na
866 IF (rho_set_h%rho(ia, ir, 1) > rho_set_h%rho_cutoff) &
867 vxc_gllb_h(ia, ir, 1) = vxc_gllb_h(ia, ir, 1) + &
868 weight(ia, ir)*vxc_tmp_h(ia, ir, 1)/rho_set_h%rho(ia, ir, 1)
869 IF (rho_set_s%rho(ia, ir, 1) > rho_set_s%rho_cutoff) &
870 vxc_gllb_s(ia, ir, 1) = vxc_gllb_s(ia, ir, 1) + &
871 weight(ia, ir)*vxc_tmp_s(ia, ir, 1)/rho_set_s%rho(ia, ir, 1)
872 END DO
873 END DO
874 END IF
875
876 vxc_saop_h = 0.0_dp; vxc_saop_s = 0.0_dp
877
878 DO ispin = 1, nspins
879
880 DO orb = 1, homo(ispin)
881
882 ALLOCATE (coeff_col(nrow(ispin), 1))
883
884 we_lb = exp(-2.0_dp*(mo_eigenvalues(ispin)%array(homo(ispin)) - &
885 mo_eigenvalues(ispin)%array(orb))**2)
886 we_gllb = 1.0_dp - we_lb
887 IF (.NOT. lsd) THEN
888 we_lb = 2.0_dp*we_lb
889 we_gllb = 2.0_dp*we_gllb
890 END IF
891
892 vxc_tmp_h(:, :, ispin) = we_lb*vxc_lb_h(:, :, ispin) + &
893 we_gllb*vxc_gllb_h(:, :, ispin)
894 vxc_tmp_s(:, :, ispin) = we_lb*vxc_lb_s(:, :, ispin) + &
895 we_gllb*vxc_gllb_s(:, :, ispin)
896
897 CALL cp_fm_set_all(single_mo_coeff(ispin), 0.0_dp)
898 CALL cp_fm_get_submatrix(mo_coeff(ispin)%matrix, coeff_col, &
899 1, orb, nrow(ispin), 1)
900 CALL cp_fm_set_submatrix(single_mo_coeff(ispin), coeff_col, &
901 1, orb)
902 CALL dbcsr_set(orbital_density_matrix(ispin)%matrix, 0.0_dp)
903 CALL cp_dbcsr_plus_fm_fm_t(orbital_density_matrix(ispin)%matrix, &
904 matrix_v=single_mo_coeff(ispin), &
905 ncol=ncol(ispin), &
906 alpha=1.0_dp)
907
908 DEALLOCATE (coeff_col)
909
910 ! This calculates the CPC and density on the grids for every atom even though
911 ! we need it only for iatom at the moment. It seems that to circumvent this,
912 ! the routines must be adapted to calculate just iatom
913 ! remap pointer
914 ns = SIZE(orbital_density_matrix)
915 psmat(1:ns, 1:1) => orbital_density_matrix(1:ns)
916 CALL calculate_rho_atom_coeff(qs_env, psmat, local_rho_set%rho_atom_set, qs_kind_set, oce, sab, para_env)
917 CALL prepare_gapw_den(qs_env, local_rho_set, .false.)
918
919 rho_atom => local_rho_set%rho_atom_set(iatom)
920 NULLIFY (r_h, r_s, dr_h, dr_s, r_h_d, r_s_d)
921 CALL get_rho_atom(rho_atom=rho_atom, rho_rad_h=r_h, rho_rad_s=r_s)
922 rho_h = 0.0_dp
923 rho_s = 0.0_dp
924 drho_h = 0.0_dp
925 drho_s = 0.0_dp
926 DO ir = 1, nr
927 CALL calc_rho_angular(atomic_grid, harmonics, nspins, .false., &
928 ir, r_h, r_s, rho_h, rho_s, &
929 dr_h, dr_s, r_h_d, r_s_d, drho_h, drho_s)
930 END DO
931 DO ir = 1, nr
932 CALL fill_rho_set(orb_rho_set_h, lsd, nspins, needs_orbs, rho_h, drho_h, tau, na, ir)
933 CALL fill_rho_set(orb_rho_set_s, lsd, nspins, needs_orbs, rho_s, drho_s, tau, na, ir)
934 END DO
935
936 IF (lsd) THEN
937 IF (ispin == 1) THEN
938 vxc_saop_h(:, :, 1) = vxc_saop_h(:, :, 1) + vxc_tmp_h(:, :, 1)*orb_rho_set_h%rhoa(:, :, 1)
939 vxc_saop_s(:, :, 1) = vxc_saop_s(:, :, 1) + vxc_tmp_s(:, :, 1)*orb_rho_set_s%rhoa(:, :, 1)
940 ELSE
941 vxc_saop_h(:, :, 2) = vxc_saop_h(:, :, 2) + vxc_tmp_h(:, :, 2)*orb_rho_set_h%rhob(:, :, 1)
942 vxc_saop_s(:, :, 2) = vxc_saop_s(:, :, 2) + vxc_tmp_s(:, :, 2)*orb_rho_set_s%rhob(:, :, 1)
943 END IF
944 ELSE
945 vxc_saop_h(:, :, 1) = vxc_saop_h(:, :, 1) + vxc_tmp_h(:, :, 1)*orb_rho_set_h%rho(:, :, 1)
946 vxc_saop_s(:, :, 1) = vxc_saop_s(:, :, 1) + vxc_tmp_s(:, :, 1)*orb_rho_set_s%rho(:, :, 1)
947 END IF
948
949 END DO ! orb
950
951 END DO ! ispin
952
953 IF (lsd) THEN
954 DO ir = 1, nr
955 DO ia = 1, na
956 IF (rho_set_h%rhoa(ia, ir, 1) > rho_set_h%rho_cutoff) THEN
957 vxc_saop_h(ia, ir, 1) = vxc_saop_h(ia, ir, 1)/rho_set_h%rhoa(ia, ir, 1)
958 ELSE
959 vxc_saop_h(ia, ir, 1) = 0.0_dp
960 END IF
961 IF (rho_set_h%rhob(ia, ir, 1) > rho_set_h%rho_cutoff) THEN
962 vxc_saop_h(ia, ir, 2) = vxc_saop_h(ia, ir, 2)/rho_set_h%rhob(ia, ir, 1)
963 ELSE
964 vxc_saop_h(ia, ir, 2) = 0.0_dp
965 END IF
966 IF (rho_set_s%rhoa(ia, ir, 1) > rho_set_s%rho_cutoff) THEN
967 vxc_saop_s(ia, ir, 1) = vxc_saop_s(ia, ir, 1)/rho_set_s%rhoa(ia, ir, 1)
968 ELSE
969 vxc_saop_s(ia, ir, 1) = 0.0_dp
970 END IF
971 IF (rho_set_s%rhob(ia, ir, 1) > rho_set_s%rho_cutoff) THEN
972 vxc_saop_s(ia, ir, 2) = vxc_saop_s(ia, ir, 2)/rho_set_s%rhob(ia, ir, 1)
973 ELSE
974 vxc_saop_s(ia, ir, 2) = 0.0_dp
975 END IF
976 END DO
977 END DO
978 ELSE
979 DO ir = 1, nr
980 DO ia = 1, na
981 IF (rho_set_h%rho(ia, ir, 1) > rho_set_h%rho_cutoff) THEN
982 vxc_saop_h(ia, ir, 1) = vxc_saop_h(ia, ir, 1)/rho_set_h%rho(ia, ir, 1)
983 ELSE
984 vxc_saop_h(ia, ir, 1) = 0.0_dp
985 END IF
986 IF (rho_set_s%rho(ia, ir, 1) > rho_set_s%rho_cutoff) THEN
987 vxc_saop_s(ia, ir, 1) = vxc_saop_s(ia, ir, 1)/rho_set_s%rho(ia, ir, 1)
988 ELSE
989 vxc_saop_s(ia, ir, 1) = 0.0_dp
990 END IF
991 END DO
992 END DO
993 END IF
994
995 rho_atom => rho_atom_set(iatom)
996 CALL get_rho_atom(rho_atom=rho_atom, ga_vlocal_gb_h=int_hh, ga_vlocal_gb_s=int_ss)
997 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis, &
998 harmonics=harmonics, grid_atom=grid_atom)
999 SELECT CASE (oe_corr)
1000 CASE (oe_lb)
1001 CALL gavxcgb_nogc(vxc_lb_h, vxc_lb_s, int_hh, int_ss, grid_atom, orb_basis, harmonics, nspins)
1002 CASE (oe_gllb)
1003 CALL gavxcgb_nogc(vxc_gllb_h, vxc_gllb_s, int_hh, int_ss, grid_atom, orb_basis, harmonics, nspins)
1004 CASE (oe_saop)
1005 CALL gavxcgb_nogc(vxc_saop_h, vxc_saop_s, int_hh, int_ss, grid_atom, orb_basis, harmonics, nspins)
1006 CASE default
1007 cpabort("Unknown correction!")
1008 END SELECT
1009
1010 END DO
1011
1012 DEALLOCATE (rho_h, rho_s, weight)
1013 DEALLOCATE (vxc_lb_h, vxc_lb_s)
1014 DEALLOCATE (vxc_gllb_h, vxc_gllb_s)
1015 DEALLOCATE (vxc_tmp_h, vxc_tmp_s)
1016 DEALLOCATE (vxc_saop_h, vxc_saop_s)
1017 DEALLOCATE (drho_h, drho_s)
1018
1019 CALL xc_dset_release(deriv_set)
1020 CALL xc_rho_set_release(rho_set_h)
1021 CALL xc_rho_set_release(rho_set_s)
1022 CALL xc_rho_set_release(orb_rho_set_h)
1023 CALL xc_rho_set_release(orb_rho_set_s)
1024
1025 END DO
1026
1027 ! remap pointer
1028 ns = SIZE(matrix_ks)
1029 ksmat(1:ns, 1:1) => matrix_ks(1:ns)
1030 ns = SIZE(rho_struct_ao)
1031 psmat(1:ns, 1:1) => rho_struct_ao(1:ns)
1032
1033 CALL update_ks_atom(qs_env, ksmat, psmat, forces=.false.)
1034
1035 !---------!
1036 ! Cleanup !
1037 !---------!
1038 CALL section_vals_release(xc_fun_section_tmp)
1039 CALL section_vals_release(xc_section_tmp)
1040 CALL section_vals_release(xc_section_orig)
1041
1042 CALL local_rho_set_release(local_rho_set)
1043 CALL cp_fm_release(single_mo_coeff)
1044 DEALLOCATE (mo_coeff, mo_eigenvalues)
1045 CALL dbcsr_deallocate_matrix_set(orbital_density_matrix)
1046
1047 END SUBROUTINE gapw_add_atomic_saop_pot
1048
1049! **************************************************************************************************
1050!> \brief ...
1051!> \param pot ...
1052!> \param rho_set ...
1053!> \param lsd ...
1054!> \param spin ...
1055! **************************************************************************************************
1056 SUBROUTINE add_lb_pot(pot, rho_set, lsd, spin)
1057
1058 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: pot
1059 TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
1060 LOGICAL, INTENT(IN) :: lsd
1061 INTEGER, INTENT(IN) :: spin
1062
1063 REAL(kind=dp), PARAMETER :: ob3 = 1.0_dp/3.0_dp
1064
1065 INTEGER :: i, j, k
1066 INTEGER, DIMENSION(2, 3) :: bo
1067 REAL(kind=dp) :: n, n_13, x, x2
1068
1069 bo = rho_set%local_bounds
1070
1071 DO k = bo(1, 3), bo(2, 3)
1072 DO j = bo(1, 2), bo(2, 2)
1073 DO i = bo(1, 1), bo(2, 1)
1074 IF (.NOT. lsd) THEN
1075 IF (rho_set%rho(i, j, k) > rho_set%rho_cutoff) THEN
1076 n = rho_set%rho(i, j, k)/2.0_dp
1077 n_13 = n**ob3
1078 x = (rho_set%norm_drho(i, j, k)/2.0_dp)/(n*n_13)
1079 x2 = x*x
1080 pot(i, j, k) = beta*x2*n_13/(1.0_dp + 3.0_dp*beta*x*log(x + sqrt(x2 + 1.0_dp)))
1081 END IF
1082 ELSE
1083 IF (spin == 1) THEN
1084 IF (rho_set%rhoa(i, j, k) > rho_set%rho_cutoff) THEN
1085 n_13 = rho_set%rhoa_1_3(i, j, k)
1086 x = rho_set%norm_drhoa(i, j, k)/(rho_set%rhoa(i, j, k)*n_13)
1087 x2 = x*x
1088 pot(i, j, k) = beta*x2*n_13/(1.0_dp + 3.0_dp*beta*x*log(sqrt(x2 + 1.0_dp) + x))
1089 END IF
1090 ELSE IF (spin == 2) THEN
1091 IF (rho_set%rhob(i, j, k) > rho_set%rho_cutoff) THEN
1092 n_13 = rho_set%rhob_1_3(i, j, k)
1093 x = rho_set%norm_drhob(i, j, k)/(rho_set%rhob(i, j, k)*n_13)
1094 x2 = x*x
1095 pot(i, j, k) = beta*x2*n_13/(1.0_dp + 3.0_dp*beta*x*log(sqrt(x2 + 1.0_dp) + x))
1096 END IF
1097 END IF
1098 END IF
1099 END DO
1100 END DO
1101 END DO
1102
1103 END SUBROUTINE add_lb_pot
1104
1105! **************************************************************************************************
1106!> \brief ...
1107!> \param pot ...
1108!> \param rho_set ...
1109!> \param e_uniform ...
1110!> \param lsd ...
1111! **************************************************************************************************
1112 SUBROUTINE calc_2excpbe(pot, rho_set, e_uniform, lsd)
1113
1114 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: pot
1115 TYPE(xc_rho_set_type), INTENT(IN) :: rho_set
1116 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: e_uniform
1117 LOGICAL, INTENT(IN) :: lsd
1118
1119 INTEGER :: i, j, k
1120 INTEGER, DIMENSION(2, 3) :: bo
1121 REAL(kind=dp) :: e_unif, rho
1122
1123 bo = rho_set%local_bounds
1124
1125 DO k = bo(1, 3), bo(2, 3)
1126 DO j = bo(1, 2), bo(2, 2)
1127 DO i = bo(1, 1), bo(2, 1)
1128 IF (.NOT. lsd) THEN
1129 IF (rho_set%rho(i, j, k) > rho_set%rho_cutoff) THEN
1130 e_unif = e_uniform(i, j, k)/rho_set%rho(i, j, k)
1131 ELSE
1132 e_unif = 0.0_dp
1133 END IF
1134 pot(i, j, k) = &
1135 2.0_dp* &
1136 calc_ecpbe_r(rho_set%rho(i, j, k), rho_set%norm_drho(i, j, k), &
1137 e_unif, rho_set%rho_cutoff, rho_set%drho_cutoff) + &
1138 2.0_dp* &
1139 calc_expbe_r(rho_set%rho(i, j, k), rho_set%norm_drho(i, j, k), &
1140 rho_set%rho_cutoff, rho_set%drho_cutoff)
1141 ELSE
1142 rho = rho_set%rhoa(i, j, k) + rho_set%rhob(i, j, k)
1143 IF (rho > rho_set%rho_cutoff) THEN
1144 e_unif = e_uniform(i, j, k)/rho
1145 ELSE
1146 e_unif = 0.0_dp
1147 END IF
1148 pot(i, j, k) = &
1149 2.0_dp* &
1150 calc_ecpbe_u(rho_set%rhoa(i, j, k), rho_set%rhob(i, j, k), rho_set%norm_drho(i, j, k), &
1151 e_unif, &
1152 rho_set%rho_cutoff, rho_set%drho_cutoff) + &
1153 2.0_dp* &
1154 calc_expbe_u(rho_set%rhoa(i, j, k), rho_set%rhob(i, j, k), rho_set%norm_drho(i, j, k), &
1155 rho_set%rho_cutoff, rho_set%drho_cutoff)
1156 END IF
1157 END DO
1158 END DO
1159 END DO
1160
1161 END SUBROUTINE calc_2excpbe
1162
1163! **************************************************************************************************
1164!> \brief ...
1165!> \param ra ...
1166!> \param rb ...
1167!> \param ngr ...
1168!> \param ec_unif ...
1169!> \param rc ...
1170!> \param ngrc ...
1171!> \return ...
1172! **************************************************************************************************
1173 FUNCTION calc_ecpbe_u(ra, rb, ngr, ec_unif, rc, ngrc) RESULT(res)
1174
1175 REAL(kind=dp), INTENT(in) :: ra, rb, ngr, ec_unif, rc, ngrc
1176 REAL(kind=dp) :: res
1177
1178 REAL(kind=dp), PARAMETER :: ob3 = 1.0_dp/3.0_dp, tb3 = 2.0_dp/3.0_dp
1179
1180 REAL(kind=dp) :: a, at2, h, kf, kl, ks, phi, phi3, r, t2, &
1181 zeta
1182
1183 r = ra + rb
1184 h = 0.0_dp
1185 IF (r > rc .AND. ngr > ngrc) THEN
1186 zeta = (ra - rb)/r
1187 IF (zeta > 1.0_dp) zeta = 1.0_dp ! machine precision problem
1188 IF (zeta < -1.0_dp) zeta = -1.0_dp ! machine precision problem
1189 phi = ((1.0_dp + zeta)**tb3 + (1.0_dp - zeta)**tb3)/2.0_dp
1190 phi3 = phi*phi*phi
1191 kf = (3.0_dp*r*pi*pi)**ob3
1192 ks = sqrt(4.0_dp*kf/pi)
1193 t2 = (ngr/(2.0_dp*phi*ks*r))**2
1194 a = beta_ec/gamma_saop/(exp(-ec_unif/(gamma_saop*phi3)) - 1.0_dp)
1195 at2 = a*t2
1196 kl = (1.0_dp + at2)/(1.0_dp + at2 + at2*at2)
1197 h = gamma_saop*log(1.0_dp + beta_ec/gamma_saop*t2*kl)
1198 END IF
1199 res = ec_unif + h
1200
1201 END FUNCTION calc_ecpbe_u
1202
1203! **************************************************************************************************
1204!> \brief ...
1205!> \param r ...
1206!> \param ngr ...
1207!> \param ec_unif ...
1208!> \param rc ...
1209!> \param ngrc ...
1210!> \return ...
1211! **************************************************************************************************
1212 FUNCTION calc_ecpbe_r(r, ngr, ec_unif, rc, ngrc) RESULT(res)
1213
1214 REAL(kind=dp), INTENT(in) :: r, ngr, ec_unif, rc, ngrc
1215 REAL(kind=dp) :: res
1216
1217 REAL(kind=dp) :: a, at2, h, kf, kl, ks, t2
1218
1219 h = 0.0_dp
1220 IF (r > rc .AND. ngr > ngrc) THEN
1221 kf = (3.0_dp*r*pi*pi)**(1.0_dp/3.0_dp)
1222 ks = sqrt(4.0_dp*kf/pi)
1223 t2 = (ngr/(2.0_dp*ks*r))**2
1224 a = beta_ec/gamma_saop/(exp(-ec_unif/gamma_saop) - 1.0_dp)
1225 at2 = a*t2
1226 kl = (1.0_dp + at2)/(1.0_dp + at2 + at2*at2)
1227 h = gamma_saop*log(1.0_dp + beta_ec/gamma_saop*t2*kl)
1228 END IF
1229 res = ec_unif + h
1230
1231 END FUNCTION calc_ecpbe_r
1232
1233! **************************************************************************************************
1234!> \brief ...
1235!> \param ra ...
1236!> \param rb ...
1237!> \param ngr ...
1238!> \param rc ...
1239!> \param ngrc ...
1240!> \return ...
1241! **************************************************************************************************
1242 FUNCTION calc_expbe_u(ra, rb, ngr, rc, ngrc) RESULT(res)
1243
1244 REAL(kind=dp), INTENT(in) :: ra, rb, ngr, rc, ngrc
1245 REAL(kind=dp) :: res
1246
1247 REAL(kind=dp) :: r
1248
1249 r = ra + rb
1250 res = calc_expbe_r(r, ngr, rc, ngrc)
1251
1252 END FUNCTION calc_expbe_u
1253
1254! **************************************************************************************************
1255!> \brief ...
1256!> \param r ...
1257!> \param ngr ...
1258!> \param rc ...
1259!> \param ngrc ...
1260!> \return ...
1261! **************************************************************************************************
1262 FUNCTION calc_expbe_r(r, ngr, rc, ngrc) RESULT(res)
1263
1264 REAL(kind=dp), INTENT(in) :: r, ngr, rc, ngrc
1265 REAL(kind=dp) :: res
1266
1267 REAL(kind=dp) :: ex_unif, fx, kf, s
1268
1269 IF (r > rc) THEN
1270 kf = (3.0_dp*r*pi*pi)**(1.0_dp/3.0_dp)
1271 ex_unif = -3.0_dp*kf/(4.0_dp*pi)
1272 fx = 1.0_dp
1273 IF (ngr > ngrc) THEN
1274 s = ngr/(2.0_dp*kf*r)
1275 fx = fx + kappa - kappa/(1.0_dp + mu*s*s/kappa)
1276 END IF
1277 res = ex_unif*fx
1278 ELSE
1279 res = 0.0_dp
1280 END IF
1281
1282 END FUNCTION calc_expbe_r
1283
1284END MODULE xc_pot_saop
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:81
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:89
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
pw_methods::pw_axpy
Definition pw_methods.F:164
pw_methods::pw_copy
Definition pw_methods.F:145
pw_methods::pw_scale
Definition pw_methods.F:93
pw_methods::pw_zero
Definition pw_methods.F:82
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
cp_array_utils
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Definition cp_array_utils.F:18
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t
subroutine, public cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
performs the multiplication sparse_matrix+dense_mat*dens_mat^T if matrix_g is not explicitly given,...
Definition cp_dbcsr_operations.F:887
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1016
cp_fm_types::cp_fm_set_submatrix
subroutine, public cp_fm_set_submatrix(fm, new_values, start_row, start_col, n_rows, n_cols, alpha, beta, transpose)
sets a submatrix of a full matrix fm(start_row:start_row+n_rows,start_col:start_col+n_cols) = alpha*o...
Definition cp_fm_types.F:768
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:535
cp_fm_types::cp_fm_get_submatrix
subroutine, public cp_fm_get_submatrix(fm, target_m, start_row, start_col, n_rows, n_cols, transpose)
gets a submatrix of a full matrix op(target_m)(1:n_rows,1:n_cols) =fm(start_row:start_row+n_rows,...
Definition cp_fm_types.F:901
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:167
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::oe_saop
integer, parameter, public oe_saop
Definition input_constants.F:584
input_constants::xc_funct_no_shortcut
integer, parameter, public xc_funct_no_shortcut
Definition input_constants.F:551
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:250
input_constants::oe_lb
integer, parameter, public oe_lb
Definition input_constants.F:584
input_constants::oe_gllb
integer, parameter, public oe_gllb
Definition input_constants.F:584
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_create
recursive subroutine, public section_vals_create(section_vals, section)
creates a object where to store the values of a section
Definition input_section_types.F:601
input_section_types::section_vals_val_set
subroutine, public section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr)
sets the requested value
Definition input_section_types.F:1216
input_section_types::section_vals_retain
subroutine, public section_vals_retain(section_vals)
retains the given section values (see doc/ReferenceCounting.html)
Definition input_section_types.F:631
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:724
input_section_types::section_vals_set_subs_vals
subroutine, public section_vals_set_subs_vals(section_vals, subsection_name, new_section_vals, i_rep_section)
replaces of the requested subsection with the one given
Definition input_section_types.F:1679
input_section_types::section_vals_duplicate
subroutine, public section_vals_duplicate(section_vals_in, section_vals_out, i_rep_start, i_rep_end)
creates a deep copy from section_vals_in to section_vals_out
Definition input_section_types.F:1732
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
input_section_types::section_vals_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition input_section_types.F:646
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
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
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_methods
Definition pw_methods.F:25
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_collocate_density
Calculate the plane wave density by collocating the primitive Gaussian functions (pgf).
Definition qs_collocate_density.F:38
qs_collocate_density::calculate_rho_elec
subroutine, public calculate_rho_elec(matrix_p, matrix_p_kp, rho, rho_gspace, total_rho, ks_env, soft_valid, compute_tau, compute_grad, basis_type, der_type, idir, task_list_external, pw_env_external)
computes the density corresponding to a given density matrix on the grid
Definition qs_collocate_density.F:1710
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_gapw_densities
Definition qs_gapw_densities.F:9
qs_gapw_densities::prepare_gapw_den
subroutine, public prepare_gapw_den(qs_env, local_rho_set, do_rho0, kind_set_external)
...
Definition qs_gapw_densities.F:49
qs_grid_atom
Definition qs_grid_atom.F:8
qs_harmonics_atom
Definition qs_harmonics_atom.F:8
qs_integrate_potential
Integrate single or product functions over a potential on a RS grid.
Definition qs_integrate_potential.F:22
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_ks_atom
routines that build the Kohn-Sham matrix contributions coming from local atomic densities
Definition qs_ks_atom.F:12
qs_ks_atom::update_ks_atom
subroutine, public update_ks_atom(qs_env, ksmat, pmat, forces, tddft, rho_atom_external, kind_set_external, oce_external, sab_external, kscale, kintegral, kforce, fscale)
The correction to the KS matrix due to the GAPW local terms to the hartree and XC contributions is he...
Definition qs_ks_atom.F:110
qs_ks_types
Definition qs_ks_types.F:15
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_local_rho_types::local_rho_set_create
subroutine, public local_rho_set_create(local_rho_set)
...
Definition qs_local_rho_types.F:194
qs_local_rho_types::local_rho_set_release
subroutine, public local_rho_set_release(local_rho_set)
...
Definition qs_local_rho_types.F:213
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_oce_types
Definition qs_oce_types.F:8
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::allocate_rho_atom_internals
subroutine, public allocate_rho_atom_internals(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:916
qs_rho_atom_methods::calculate_rho_atom_coeff
subroutine, public calculate_rho_atom_coeff(qs_env, rho_ao, rho_atom_set, qs_kind_set, oce, sab, para_env)
...
Definition qs_rho_atom_methods.F:420
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
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_vxc_atom
routines that build the integrals of the Vxc potential calculated for the atomic density in the basis...
Definition qs_vxc_atom.F:12
qs_vxc_atom::calc_rho_angular
subroutine, public calc_rho_angular(grid_atom, harmonics, nspins, grad_func, ir, r_h, r_s, rho_h, rho_s, dr_h, dr_s, r_h_d, r_s_d, drho_h, drho_s)
...
Definition qs_vxc_atom.F:1537
qs_vxc_atom::gavxcgb_nogc
subroutine, public gavxcgb_nogc(vxc_h, vxc_s, int_hh, int_ss, grid_atom, basis_1c, harmonics, nspins)
...
Definition qs_vxc_atom.F:1954
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
virial_types
Definition virial_types.F:13
xc_atom
Definition xc_atom.F:9
xc_atom::xc_rho_set_atom_update
subroutine, public xc_rho_set_atom_update(rho_set, needs, nspins, bo)
...
Definition xc_atom.F:432
xc_atom::fill_rho_set
subroutine, public fill_rho_set(rho_set, lsd, nspins, needs, rho, drho, tau, na, ir)
...
Definition xc_atom.F:592
xc_atom::vxc_of_r_new
subroutine, public vxc_of_r_new(xc_fun_section, rho_set, deriv_set, deriv_order, needs, w, lsd, na, nr, exc, vxc, vxg, vtau, energy_only, epr_xc, adiabatic_rescale_factor)
...
Definition xc_atom.F:65
xc_derivative_set_types
represent a group ofunctional derivatives
Definition xc_derivative_set_types.F:14
xc_derivative_set_types::xc_dset_zero_all
subroutine, public xc_dset_zero_all(deriv_set)
...
Definition xc_derivative_set_types.F:167
xc_derivative_set_types::xc_dset_get_derivative
type(xc_derivative_type) function, pointer, public xc_dset_get_derivative(derivative_set, description, allocate_deriv)
returns the requested xc_derivative
Definition xc_derivative_set_types.F:66
xc_derivative_set_types::xc_dset_release
subroutine, public xc_dset_release(derivative_set)
releases a derivative set
Definition xc_derivative_set_types.F:144
xc_derivative_set_types::xc_dset_create
subroutine, public xc_dset_create(derivative_set, pw_pool, local_bounds)
creates a derivative set object
Definition xc_derivative_set_types.F:112
xc_derivative_types
Provides types for the management of the xc-functionals and their derivatives.
Definition xc_derivative_types.F:12
xc_derivative_types::xc_derivative_get
subroutine, public xc_derivative_get(deriv, split_desc, order, deriv_data, accept_null_data)
returns various information on the given derivative
Definition xc_derivative_types.F:103
xc_derivatives
Definition xc_derivatives.F:9
xc_derivatives::xc_functionals_eval
subroutine, public xc_functionals_eval(functionals, lsd, rho_set, deriv_set, deriv_order)
...
Definition xc_derivatives.F:565
xc_pot_saop
Calculate the saop potential.
Definition xc_pot_saop.F:11
xc_pot_saop::add_saop_pot
subroutine, public add_saop_pot(ks_matrix, qs_env, oe_corr)
...
Definition xc_pot_saop.F:126
xc_rho_cflags_types
contains the structure
Definition xc_rho_cflags_types.F:14
xc_rho_cflags_types::xc_rho_cflags_setall
elemental subroutine, public xc_rho_cflags_setall(cflags, value)
sets all the flags to the given value
Definition xc_rho_cflags_types.F:63
xc_rho_set_types
contains the structure
Definition xc_rho_set_types.F:14
xc_rho_set_types::xc_rho_set_update
subroutine, public xc_rho_set_update(rho_set, rho_r, rho_g, tau, needs, xc_deriv_method_id, xc_rho_smooth_id, pw_pool)
updates the given rho set with the density given by rho_r (and rho_g). The rho set will contain the c...
Definition xc_rho_set_types.F:691
xc_rho_set_types::xc_rho_set_create
subroutine, public xc_rho_set_create(rho_set, local_bounds, rho_cutoff, drho_cutoff, tau_cutoff)
allocates and does (minimal) initialization of a rho_set
Definition xc_rho_set_types.F:111
xc_rho_set_types::xc_rho_set_release
subroutine, public xc_rho_set_release(rho_set, pw_pool)
releases the given rho_set
Definition xc_rho_set_types.F:129
xc_xbecke88
calculates the Becke 88 exchange functional
Definition xc_xbecke88.F:14
xc_xbecke88::xb88_lsd_info
subroutine, public xb88_lsd_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_xbecke88.F:90
xc_xbecke88::xb88_lda_info
subroutine, public xb88_lda_info(reference, shortform, needs, max_deriv)
return various information on the functional
Definition xc_xbecke88.F:59
xc
Exchange and Correlation functional calculations.
Definition xc.F:17
xc::xc_vxc_pw_create1
subroutine, public xc_vxc_pw_create1(vxc_rho, vxc_tau, rho_r, rho_g, tau, exc, xc_section, pw_pool, compute_virial, virial_xc, exc_r)
Exchange and Correlation functional calculations. depending on the selected functional_routine calls ...
Definition xc.F:150
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
cp_array_utils::cp_1d_r_p_type
represent a pointer to a 1d array
Definition cp_array_utils.F:99
cp_control_types::dft_control_type
Definition cp_control_types.F:559
cp_fm_types::cp_fm_p_type
just to build arrays of pointers to matrices
Definition cp_fm_types.F:132
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
orbital
Orbital angular momentum.
Definition grid_common.h:125
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
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_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:135
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:43
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_oce_types::oce_matrix_type
Definition qs_oce_types.F:37
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
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
virial_types::virial_type
Definition virial_types.F:26
xc_derivative_set_types::xc_derivative_set_type
A derivative set contains the different derivatives of a xc-functional in form of a linked list.
Definition xc_derivative_set_types.F:49
xc_derivative_types::xc_derivative_type
represent a derivative of a functional
Definition xc_derivative_types.F:32
xc_rho_cflags_types::xc_rho_cflags_type
contains a flag for each component of xc_rho_set, so that you can use it to tell which components you...
Definition xc_rho_cflags_types.F:48
xc_rho_set_types::xc_rho_set_type
represent a density, with all the representation and data needed to perform a functional evaluation
Definition xc_rho_set_types.F:78