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qs_linres_epr_nablavks.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Calculates Nabla V_KS (local part if PSP) on the different grids
10!> \par History
11!> created 06-2007 [RD]
12!> \author RD
13! **************************************************************************************************
14MODULE qs_linres_epr_nablavks
15 USE atomic_kind_types, ONLY: atomic_kind_type,&
16 get_atomic_kind
17 USE cell_types, ONLY: cell_type
18 USE cp_control_types, ONLY: dft_control_type
19 USE cp_dbcsr_api, ONLY: dbcsr_p_type
20 USE cp_log_handling, ONLY: cp_get_default_logger,&
21 cp_logger_type
22 USE cp_output_handling, ONLY: cp_p_file,&
23 cp_print_key_finished_output,&
24 cp_print_key_should_output,&
25 cp_print_key_unit_nr
26 USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
27 USE external_potential_types, ONLY: all_potential_type,&
28 get_potential,&
29 gth_potential_type,&
30 sgp_potential_type
31 USE hartree_local_methods, ONLY: calculate_vh_1center
32 USE input_section_types, ONLY: section_get_ivals,&
33 section_vals_get_subs_vals,&
34 section_vals_type,&
35 section_vals_val_get
36 USE kinds, ONLY: default_string_length,&
37 dp
38 USE mathconstants, ONLY: rootpi,&
39 twopi
40 USE message_passing, ONLY: mp_para_env_type
41 USE particle_list_types, ONLY: particle_list_type
42 USE particle_types, ONLY: particle_type
43 USE pw_env_types, ONLY: pw_env_get,&
44 pw_env_type
45 USE pw_methods, ONLY: pw_axpy,&
46 pw_copy,&
47 pw_derive,&
48 pw_transfer,&
49 pw_zero
50 USE pw_poisson_methods, ONLY: pw_poisson_solve
51 USE pw_poisson_types, ONLY: pw_poisson_type
52 USE pw_pool_types, ONLY: pw_pool_type
53 USE pw_types, ONLY: pw_c1d_gs_type,&
54 pw_r3d_rs_type
55 USE qs_cneo_types, ONLY: cneo_potential_type
56 USE qs_environment_types, ONLY: get_qs_env,&
57 qs_environment_type
58 USE qs_gapw_densities, ONLY: prepare_gapw_den
59 USE qs_grid_atom, ONLY: grid_atom_type
60 USE qs_harmonics_atom, ONLY: harmonics_atom_type
61 USE qs_kind_types, ONLY: get_qs_kind,&
62 qs_kind_type
63 USE qs_ks_methods, ONLY: calc_rho_tot_gspace
64 USE qs_ks_types, ONLY: qs_ks_env_type
65 USE qs_linres_types, ONLY: epr_env_type,&
66 get_epr_env,&
67 nablavks_atom_type
68! R0
69 USE qs_local_rho_types, ONLY: rhoz_type
70 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
71 USE qs_oce_types, ONLY: oce_matrix_type
72 USE qs_rho0_types, ONLY: rho0_atom_type
73 USE qs_rho_atom_methods, ONLY: calculate_rho_atom_coeff
74 USE qs_rho_atom_types, ONLY: get_rho_atom,&
75 rho_atom_coeff,&
76 rho_atom_type
77! R0
78 USE qs_rho_types, ONLY: qs_rho_get,&
79 qs_rho_p_type,&
80 qs_rho_type
81 USE qs_subsys_types, ONLY: qs_subsys_get,&
82 qs_subsys_type
83 USE qs_vxc, ONLY: qs_vxc_create
84 USE qs_vxc_atom, ONLY: calculate_vxc_atom
85 USE util, ONLY: get_limit
86#include "./base/base_uses.f90"
87
88 IMPLICIT NONE
89
90 PRIVATE
91 PUBLIC :: epr_nablavks
92
93 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_linres_epr_nablavks'
94
95CONTAINS
96
97! **************************************************************************************************
98!> \brief Evaluates Nabla V_KS on the grids
99!> \param epr_env ...
100!> \param qs_env ...
101!> \par History
102!> 06.2006 created [RD]
103!> \author RD
104! **************************************************************************************************
105 SUBROUTINE epr_nablavks(epr_env, qs_env)
106
107 TYPE(epr_env_type) :: epr_env
108 TYPE(qs_environment_type), POINTER :: qs_env
109
110 CHARACTER(LEN=default_string_length) :: ext, filename
111 COMPLEX(KIND=dp) :: gtemp
112 INTEGER :: bo_atom(2), ia, iat, iatom, idir, iexp, &
113 ig, ikind, ir, iso, ispin, ix, iy, iz, &
114 natom, nexp_ppl, nkind, nspins, &
115 output_unit, unit_nr
116 INTEGER, DIMENSION(2, 3) :: bo
117 INTEGER, DIMENSION(:), POINTER :: atom_list
118 LOGICAL :: gapw, gapw_xc, gth_gspace, ionode, &
119 make_soft, mpi_io, paw_atom
120 REAL(kind=dp) :: alpha, alpha_core, arg, charge, ehartree, exc, exc1, exp_rap, &
121 gapw_max_alpha, hard_radius, hard_value, soft_value, sqrt_alpha, sqrt_rap
122 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: vh1_rad_h, vh1_rad_s
123 REAL(kind=dp), DIMENSION(3) :: rap, ratom, roffset, rpoint
124 REAL(kind=dp), DIMENSION(:), POINTER :: cexp_ppl, rho_rad_z
125 REAL(kind=dp), DIMENSION(:, :), POINTER :: rho_rad_0
126 TYPE(all_potential_type), POINTER :: all_potential
127 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
128 TYPE(cell_type), POINTER :: cell
129 TYPE(cneo_potential_type), POINTER :: cneo_potential
130 TYPE(cp_logger_type), POINTER :: logger
131 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao
132 TYPE(dft_control_type), POINTER :: dft_control
133 TYPE(grid_atom_type), POINTER :: grid_atom
134 TYPE(gth_potential_type), POINTER :: gth_potential
135 TYPE(harmonics_atom_type), POINTER :: harmonics
136 TYPE(mp_para_env_type), POINTER :: para_env
137 TYPE(nablavks_atom_type), DIMENSION(:), POINTER :: nablavks_atom_set
138 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
139 POINTER :: sab
140 TYPE(oce_matrix_type), POINTER :: oce
141 TYPE(particle_list_type), POINTER :: particles
142 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
143 TYPE(pw_c1d_gs_type) :: rho_tot_gspace, v_coulomb_gspace, &
144 v_coulomb_gtemp, v_hartree_gspace, &
145 v_hartree_gtemp, v_xc_gtemp
146 TYPE(pw_env_type), POINTER :: pw_env
147 TYPE(pw_poisson_type), POINTER :: poisson_env
148 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
149 TYPE(pw_r3d_rs_type) :: v_coulomb_rtemp, v_hartree_rtemp, &
150 v_xc_rtemp, wf_r
151 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, rho2_r, rho_r, v_rspace_new, &
152 v_tau_rspace
153 TYPE(pw_r3d_rs_type), POINTER :: pwx, pwy, pwz
154 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
155 TYPE(qs_ks_env_type), POINTER :: ks_env
156 TYPE(qs_rho_p_type), DIMENSION(:, :), POINTER :: nablavks_set
157 TYPE(qs_rho_type), POINTER :: rho, rho_xc
158 TYPE(qs_subsys_type), POINTER :: subsys
159 TYPE(rho0_atom_type), DIMENSION(:), POINTER :: rho0_atom_set
160 TYPE(rho_atom_coeff), DIMENSION(:), POINTER :: rho_rad_h, rho_rad_s
161 TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: nablavks_vec_rad_h, nablavks_vec_rad_s
162 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
163 TYPE(rho_atom_type), POINTER :: rho_atom
164 TYPE(rhoz_type), DIMENSION(:), POINTER :: rhoz_set
165 TYPE(section_vals_type), POINTER :: g_section, input, lr_section, xc_section
166 TYPE(sgp_potential_type), POINTER :: sgp_potential
167
168! R0
169! R0
170! R0
171! R0
172! R0
173! R0
174
175 NULLIFY (auxbas_pw_pool)
176 NULLIFY (cell)
177 NULLIFY (dft_control)
178 NULLIFY (g_section)
179 NULLIFY (logger)
180 NULLIFY (lr_section)
181 NULLIFY (nablavks_set)
182 NULLIFY (nablavks_atom_set) ! R0
183 NULLIFY (nablavks_vec_rad_h) ! R0
184 NULLIFY (nablavks_vec_rad_s) ! R0
185 NULLIFY (para_env)
186 NULLIFY (particle_set)
187 NULLIFY (particles)
188 NULLIFY (poisson_env)
189 NULLIFY (pw_env)
190 NULLIFY (pwx) ! R0
191 NULLIFY (pwy) ! R0
192 NULLIFY (pwz) ! R0
193 NULLIFY (rho)
194 NULLIFY (rho_xc)
195 NULLIFY (rho0_atom_set)
196 NULLIFY (rho_atom_set)
197 NULLIFY (rhoz_set)
198 NULLIFY (subsys)
199 NULLIFY (v_rspace_new)
200 NULLIFY (v_tau_rspace)
201 NULLIFY (xc_section)
202 NULLIFY (input)
203 NULLIFY (ks_env)
204 NULLIFY (rho_r, rho_ao, rho1_r, rho2_r)
205 NULLIFY (oce, qs_kind_set, sab)
206
207 logger => cp_get_default_logger()
208 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
209 ionode = logger%para_env%is_source()
210
211 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
212 extension=".linresLog")
213
214! -------------------------------------
215! Read settings
216! -------------------------------------
217
218 g_section => section_vals_get_subs_vals(lr_section, &
219 "EPR%PRINT%G_TENSOR")
220
221 CALL section_vals_val_get(g_section, "gapw_max_alpha", r_val=gapw_max_alpha)
222
223 gth_gspace = .true.
224
225! -------------------------------------
226! Get nablavks arrays
227! -------------------------------------
228
229 CALL get_epr_env(epr_env, nablavks_set=nablavks_set, & ! R0
230 nablavks_atom_set=nablavks_atom_set) ! R0
231 ! R0
232
233 DO ispin = 1, SIZE(nablavks_set, 2)
234 DO idir = 1, SIZE(nablavks_set, 1)
235 CALL qs_rho_get(nablavks_set(idir, ispin)%rho, rho_r=rho_r)
236 CALL pw_zero(rho_r(1))
237 END DO
238 END DO
239
240 CALL qs_rho_get(nablavks_set(1, 1)%rho, rho_r=rho_r)
241 pwx => rho_r(1)
242 CALL qs_rho_get(nablavks_set(2, 1)%rho, rho_r=rho_r)
243 pwy => rho_r(1)
244 CALL qs_rho_get(nablavks_set(3, 1)%rho, rho_r=rho_r)
245 pwz => rho_r(1)
246
247 roffset = -real(modulo(pwx%pw_grid%npts, 2), dp)*pwx%pw_grid%dr/2.0_dp
248
249! -------------------------------------
250! Get grids / atom info
251! -------------------------------------
252
253 CALL get_qs_env(qs_env=qs_env, &
254 atomic_kind_set=atomic_kind_set, &
255 qs_kind_set=qs_kind_set, &
256 input=input, &
257 cell=cell, &
258 dft_control=dft_control, &
259 para_env=para_env, &
260 particle_set=particle_set, &
261 pw_env=pw_env, &
262 rho=rho, &
263 rho_xc=rho_xc, &
264 rho_atom_set=rho_atom_set, &
265 rho0_atom_set=rho0_atom_set, &
266 rhoz_set=rhoz_set, &
267 subsys=subsys, &
268 ks_env=ks_env, &
269 oce=oce, sab_orb=sab)
270
271 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
272 poisson_env=poisson_env)
273
274 CALL qs_subsys_get(subsys, particles=particles)
275
276 gapw = dft_control%qs_control%gapw
277 gapw_xc = dft_control%qs_control%gapw_xc
278 nkind = SIZE(atomic_kind_set)
279 nspins = dft_control%nspins
280
281! -------------------------------------
282! Add Hartree potential
283! -------------------------------------
284
285 CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
286 CALL auxbas_pw_pool%create_pw(v_hartree_gtemp)
287 CALL auxbas_pw_pool%create_pw(v_hartree_rtemp)
288 CALL auxbas_pw_pool%create_pw(rho_tot_gspace)
289
290 IF (gapw) THEN
291 ! need to rebuild the coeff !
292 CALL qs_rho_get(rho, rho_ao_kp=rho_ao)
293 CALL calculate_rho_atom_coeff(qs_env, rho_ao, rho_atom_set, qs_kind_set, oce, sab, para_env)
294
295 CALL prepare_gapw_den(qs_env, do_rho0=.true.)
296 END IF
297
298 CALL pw_zero(rho_tot_gspace)
299
300 CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho, &
301 skip_nuclear_density=.NOT. gapw)
302
303 CALL pw_poisson_solve(poisson_env, rho_tot_gspace, ehartree, &
304 v_hartree_gspace)
305
306 ! -------------------------------------
307 ! Atomic grids part
308 ! -------------------------------------
309
310 IF (gapw) THEN
311
312 DO ikind = 1, nkind ! loop over atom types
313
314 NULLIFY (atom_list)
315 NULLIFY (grid_atom)
316 NULLIFY (harmonics)
317 NULLIFY (rho_rad_z)
318
319 rho_rad_z => rhoz_set(ikind)%r_coef
320
321 CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=natom)
322 CALL get_qs_kind(qs_kind_set(ikind), &
323 grid_atom=grid_atom, &
324 harmonics=harmonics, &
325 hard_radius=hard_radius, &
326 paw_atom=paw_atom, &
327 zeff=charge, &
328 alpha_core_charge=alpha_core)
329
330 IF (paw_atom) THEN
331
332 ALLOCATE (vh1_rad_h(grid_atom%nr, harmonics%max_iso_not0))
333 ALLOCATE (vh1_rad_s(grid_atom%nr, harmonics%max_iso_not0))
334
335 ! DO iat = 1, natom ! natom = # atoms for ikind
336 !
337 ! iatom = atom_list(iat)
338 ! ratom = particle_set(iatom)%r
339 !
340 ! DO ig = v_hartree_gspace%pw_grid%first_gne0,v_hartree_gspace%pw_grid%ngpts_cut_local
341 !
342 ! gtemp = fourpi * charge / cell%deth * &
343 ! EXP ( - v_hartree_gspace%pw_grid%gsq(ig) / (4.0_dp * alpha_core) ) &
344 ! / v_hartree_gspace%pw_grid%gsq(ig)
345 !
346 ! arg = DOT_PRODUCT(v_hartree_gspace%pw_grid%g(:,ig),ratom)
347 !
348 ! gtemp = gtemp * CMPLX(COS(arg),-SIN(arg),KIND=dp)
349 !
350 ! v_hartree_gspace%array(ig) = v_hartree_gspace%array(ig) + gtemp
351 ! END DO
352 ! IF ( v_hartree_gspace%pw_grid%have_g0 ) v_hartree_gspace%array(1) = 0.0_dp
353 !
354 ! END DO
355
356 bo_atom = get_limit(natom, para_env%num_pe, para_env%mepos)
357
358 DO iat = bo_atom(1), bo_atom(2) ! natomkind = # atoms for ikind
359
360 iatom = atom_list(iat)
361 ratom = particle_set(iatom)%r
362
363 nablavks_vec_rad_h => nablavks_atom_set(iatom)%nablavks_vec_rad_h
364 nablavks_vec_rad_s => nablavks_atom_set(iatom)%nablavks_vec_rad_s
365
366 DO ispin = 1, nspins
367 DO idir = 1, 3
368 nablavks_vec_rad_h(idir, ispin)%r_coef(:, :) = 0.0_dp
369 nablavks_vec_rad_s(idir, ispin)%r_coef(:, :) = 0.0_dp
370 END DO ! idir
371 END DO ! ispin
372
373 rho_atom => rho_atom_set(iatom)
374 NULLIFY (rho_rad_h, rho_rad_s, rho_rad_0)
375 CALL get_rho_atom(rho_atom=rho_atom, rho_rad_h=rho_rad_h, &
376 rho_rad_s=rho_rad_s)
377 rho_rad_0 => rho0_atom_set(iatom)%rho0_rad_h%r_coef
378 vh1_rad_h = 0.0_dp
379 vh1_rad_s = 0.0_dp
380
381 CALL calculate_vh_1center(vh1_rad_h, vh1_rad_s, rho_rad_h, rho_rad_s, rho_rad_0, rho_rad_z, grid_atom)
382
383 DO ir = 2, grid_atom%nr
384
385 IF (grid_atom%rad(ir) >= hard_radius) cycle
386
387 DO ia = 1, grid_atom%ng_sphere
388
389 ! hard part
390
391 DO idir = 1, 3
392 hard_value = 0.0_dp
393 DO iso = 1, harmonics%max_iso_not0
394 hard_value = hard_value + &
395 vh1_rad_h(ir, iso)*harmonics%dslm_dxyz(idir, ia, iso) + &
396 harmonics%slm(ia, iso)* &
397 (vh1_rad_h(ir - 1, iso) - vh1_rad_h(ir, iso))/ &
398 (grid_atom%rad(ir - 1) - grid_atom%rad(ir))* &
399 (harmonics%a(idir, ia))
400 END DO
401 nablavks_vec_rad_h(idir, 1)%r_coef(ir, ia) = hard_value
402 END DO
403
404 ! soft part
405
406 DO idir = 1, 3
407 soft_value = 0.0_dp
408 DO iso = 1, harmonics%max_iso_not0
409 soft_value = soft_value + &
410 vh1_rad_s(ir, iso)*harmonics%dslm_dxyz(idir, ia, iso) + &
411 harmonics%slm(ia, iso)* &
412 (vh1_rad_s(ir - 1, iso) - vh1_rad_s(ir, iso))/ &
413 (grid_atom%rad(ir - 1) - grid_atom%rad(ir))* &
414 (harmonics%a(idir, ia))
415 END DO
416 nablavks_vec_rad_s(idir, 1)%r_coef(ir, ia) = soft_value
417 END DO
418
419 END DO ! ia
420
421 END DO ! ir
422
423 DO idir = 1, 3
424 nablavks_vec_rad_h(idir, 2)%r_coef(:, :) = nablavks_vec_rad_h(idir, 1)%r_coef(:, :)
425 nablavks_vec_rad_s(idir, 2)%r_coef(:, :) = nablavks_vec_rad_s(idir, 1)%r_coef(:, :)
426 END DO
427
428 END DO ! iat
429
430 DEALLOCATE (vh1_rad_h)
431 DEALLOCATE (vh1_rad_s)
432
433 END IF ! paw_atom
434
435 END DO ! ikind
436
437 END IF ! gapw
438
439 CALL pw_copy(v_hartree_gspace, v_hartree_gtemp)
440 CALL pw_derive(v_hartree_gtemp, (/1, 0, 0/))
441 CALL pw_transfer(v_hartree_gtemp, v_hartree_rtemp)
442 CALL pw_copy(v_hartree_rtemp, pwx)
443
444 CALL pw_copy(v_hartree_gspace, v_hartree_gtemp)
445 CALL pw_derive(v_hartree_gtemp, (/0, 1, 0/))
446 CALL pw_transfer(v_hartree_gtemp, v_hartree_rtemp)
447 CALL pw_copy(v_hartree_rtemp, pwy)
448
449 CALL pw_copy(v_hartree_gspace, v_hartree_gtemp)
450 CALL pw_derive(v_hartree_gtemp, (/0, 0, 1/))
451 CALL pw_transfer(v_hartree_gtemp, v_hartree_rtemp)
452 CALL pw_copy(v_hartree_rtemp, pwz)
453
454 CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
455 CALL auxbas_pw_pool%give_back_pw(v_hartree_gtemp)
456 CALL auxbas_pw_pool%give_back_pw(v_hartree_rtemp)
457 CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
458
459! -------------------------------------
460! Add Coulomb potential
461! -------------------------------------
462
463 DO ikind = 1, nkind ! loop over atom types
464
465 NULLIFY (atom_list)
466 NULLIFY (grid_atom)
467 NULLIFY (harmonics)
468
469 CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=natom)
470 CALL get_qs_kind(qs_kind_set(ikind), &
471 grid_atom=grid_atom, &
472 harmonics=harmonics, &
473 hard_radius=hard_radius, &
474 gth_potential=gth_potential, &
475 sgp_potential=sgp_potential, &
476 all_potential=all_potential, &
477 cneo_potential=cneo_potential, &
478 paw_atom=paw_atom)
479
480 IF (ASSOCIATED(gth_potential)) THEN
481
482 NULLIFY (cexp_ppl)
483
484 CALL get_potential(potential=gth_potential, &
485 zeff=charge, &
486 alpha_ppl=alpha, &
487 nexp_ppl=nexp_ppl, &
488 cexp_ppl=cexp_ppl)
489
490 sqrt_alpha = sqrt(alpha)
491
492 IF (gapw .AND. paw_atom .AND. alpha > gapw_max_alpha) THEN
493 make_soft = .true.
494 ELSE
495 make_soft = .false.
496 END IF
497
498 ! -------------------------------------
499 ! PW grid part
500 ! -------------------------------------
501
502 IF (gth_gspace) THEN
503
504 CALL auxbas_pw_pool%create_pw(v_coulomb_gspace)
505 CALL auxbas_pw_pool%create_pw(v_coulomb_gtemp)
506 CALL auxbas_pw_pool%create_pw(v_coulomb_rtemp)
507
508 CALL pw_zero(v_coulomb_gspace)
509
510 DO iat = 1, natom ! natom = # atoms for ikind
511
512 iatom = atom_list(iat)
513 ratom = particle_set(iatom)%r
514
515 DO ig = v_coulomb_gspace%pw_grid%first_gne0, v_coulomb_gspace%pw_grid%ngpts_cut_local
516 gtemp = 0.0_dp
517 ! gtemp = - fourpi * charge / cell%deth * &
518 ! EXP ( - v_coulomb_gspace%pw_grid%gsq(ig) / (4.0_dp * alpha) ) &
519 ! / v_coulomb_gspace%pw_grid%gsq(ig)
520
521 IF (.NOT. make_soft) THEN
522
523 SELECT CASE (nexp_ppl)
524 CASE (1)
525 gtemp = gtemp + &
526 (twopi)**(1.5_dp)/(cell%deth*(2.0_dp*alpha)**(1.5_dp))* &
527 exp(-v_coulomb_gspace%pw_grid%gsq(ig)/(4.0_dp*alpha))*( &
528 ! C1
529 +cexp_ppl(1) &
530 )
531 CASE (2)
532 gtemp = gtemp + &
533 (twopi)**(1.5_dp)/(cell%deth*(2.0_dp*alpha)**(1.5_dp))* &
534 exp(-v_coulomb_gspace%pw_grid%gsq(ig)/(4.0_dp*alpha))*( &
535 ! C1
536 +cexp_ppl(1) &
537 ! C2
538 + cexp_ppl(2)/(2.0_dp*alpha)* &
539 (3.0_dp - v_coulomb_gspace%pw_grid%gsq(ig)/(2.0_dp*alpha)) &
540 )
541 CASE (3)
542 gtemp = gtemp + &
543 (twopi)**(1.5_dp)/(cell%deth*(2.0_dp*alpha)**(1.5_dp))* &
544 exp(-v_coulomb_gspace%pw_grid%gsq(ig)/(4.0_dp*alpha))*( &
545 ! C1
546 +cexp_ppl(1) &
547 ! C2
548 + cexp_ppl(2)/(2.0_dp*alpha)* &
549 (3.0_dp - v_coulomb_gspace%pw_grid%gsq(ig)/(2.0_dp*alpha)) &
550 ! C3
551 + cexp_ppl(3)/(2.0_dp*alpha)**2* &
552 (15.0_dp - 10.0_dp*v_coulomb_gspace%pw_grid%gsq(ig)/(2.0_dp*alpha) &
553 + (v_coulomb_gspace%pw_grid%gsq(ig)/(2.0_dp*alpha))**2) &
554 )
555 CASE (4)
556 gtemp = gtemp + &
557 (twopi)**(1.5_dp)/(cell%deth*(2.0_dp*alpha)**(1.5_dp))* &
558 exp(-v_coulomb_gspace%pw_grid%gsq(ig)/(4.0_dp*alpha))*( &
559 ! C1
560 +cexp_ppl(1) &
561 ! C2
562 + cexp_ppl(2)/(2.0_dp*alpha)* &
563 (3.0_dp - v_coulomb_gspace%pw_grid%gsq(ig)/(2.0_dp*alpha)) &
564 ! C3
565 + cexp_ppl(3)/(2.0_dp*alpha)**2* &
566 (15.0_dp - 10.0_dp*v_coulomb_gspace%pw_grid%gsq(ig)/(2.0_dp*alpha) &
567 + (v_coulomb_gspace%pw_grid%gsq(ig)/(2.0_dp*alpha))**2) &
568 ! C4
569 + cexp_ppl(4)/(2.0_dp*alpha)**3* &
570 (105.0_dp - 105.0_dp*v_coulomb_gspace%pw_grid%gsq(ig)/(2.0_dp*alpha) &
571 + 21.0_dp*(v_coulomb_gspace%pw_grid%gsq(ig)/(2.0_dp*alpha))**2 &
572 - (v_coulomb_gspace%pw_grid%gsq(ig)/(2.0_dp*alpha))**3) &
573 )
574 END SELECT
575
576 END IF
577
578 arg = dot_product(v_coulomb_gspace%pw_grid%g(:, ig), ratom)
579
580 gtemp = gtemp*cmplx(cos(arg), -sin(arg), kind=dp)
581 v_coulomb_gspace%array(ig) = v_coulomb_gspace%array(ig) + gtemp
582 END DO
583 IF (v_coulomb_gspace%pw_grid%have_g0) v_coulomb_gspace%array(1) = 0.0_dp
584
585 END DO
586
587 CALL pw_copy(v_coulomb_gspace, v_coulomb_gtemp)
588 CALL pw_derive(v_coulomb_gtemp, (/1, 0, 0/))
589 CALL pw_transfer(v_coulomb_gtemp, v_coulomb_rtemp)
590 CALL pw_axpy(v_coulomb_rtemp, pwx)
591
592 CALL pw_copy(v_coulomb_gspace, v_coulomb_gtemp)
593 CALL pw_derive(v_coulomb_gtemp, (/0, 1, 0/))
594 CALL pw_transfer(v_coulomb_gtemp, v_coulomb_rtemp)
595 CALL pw_axpy(v_coulomb_rtemp, pwy)
596
597 CALL pw_copy(v_coulomb_gspace, v_coulomb_gtemp)
598 CALL pw_derive(v_coulomb_gtemp, (/0, 0, 1/))
599 CALL pw_transfer(v_coulomb_gtemp, v_coulomb_rtemp)
600 CALL pw_axpy(v_coulomb_rtemp, pwz)
601
602 CALL auxbas_pw_pool%give_back_pw(v_coulomb_gspace)
603 CALL auxbas_pw_pool%give_back_pw(v_coulomb_gtemp)
604 CALL auxbas_pw_pool%give_back_pw(v_coulomb_rtemp)
605 ELSE
606
607 ! Attic of the atomic parallellisation
608 !
609 ! bo(2)
610 ! bo = get_limit(natom, para_env%num_pe, para_env%mepos)
611 ! DO iat = bo(1),bo(2) ! natom = # atoms for ikind
612 ! DO ix = lbound(pwx%array,1), ubound(pwx%array,1)
613 ! DO iy = lbound(pwx%array,2), ubound(pwx%array,2)
614 ! DO iz = lbound(pwx%array,3), ubound(pwx%array,3)
615
616 bo = pwx%pw_grid%bounds_local
617
618 DO iat = 1, natom ! natom = # atoms for ikind
619
620 iatom = atom_list(iat)
621 ratom = particle_set(iatom)%r
622
623 DO ix = bo(1, 1), bo(2, 1)
624 DO iy = bo(1, 2), bo(2, 2)
625 DO iz = bo(1, 3), bo(2, 3)
626 rpoint = (/real(ix, dp)*pwx%pw_grid%dr(1), &
627 REAL(iy, dp)*pwx%pw_grid%dr(2), &
628 REAL(iz, dp)*pwx%pw_grid%dr(3)/)
629 rpoint = rpoint + roffset
630 rap = rpoint - ratom
631 rap(1) = modulo(rap(1), cell%hmat(1, 1)) - cell%hmat(1, 1)/2._dp
632 rap(2) = modulo(rap(2), cell%hmat(2, 2)) - cell%hmat(2, 2)/2._dp
633 rap(3) = modulo(rap(3), cell%hmat(3, 3)) - cell%hmat(3, 3)/2._dp
634 sqrt_rap = sqrt(dot_product(rap, rap))
635 exp_rap = exp(-alpha*sqrt_rap**2)
636 sqrt_rap = max(sqrt_rap, 1.e-10_dp)
637 ! d_x
638
639 pwx%array(ix, iy, iz) = pwx%array(ix, iy, iz) + charge*( &
640 -2.0_dp*sqrt_alpha*exp(-sqrt_rap**2*sqrt_alpha**2)*rap(1) &
641 /(rootpi*sqrt_rap**2) &
642 + erf(sqrt_rap*sqrt_alpha)*rap(1) &
643 /sqrt_rap**3)
644
645 ! d_y
646
647 pwy%array(ix, iy, iz) = pwy%array(ix, iy, iz) + charge*( &
648 -2.0_dp*sqrt_alpha*exp(-sqrt_rap**2*sqrt_alpha**2)*rap(2) &
649 /(rootpi*sqrt_rap**2) &
650 + erf(sqrt_rap*sqrt_alpha)*rap(2) &
651 /sqrt_rap**3)
652
653 ! d_z
654
655 pwz%array(ix, iy, iz) = pwz%array(ix, iy, iz) + charge*( &
656 -2.0_dp*sqrt_alpha*exp(-sqrt_rap**2*sqrt_alpha**2)*rap(3) &
657 /(rootpi*sqrt_rap**2) &
658 + erf(sqrt_rap*sqrt_alpha)*rap(3) &
659 /sqrt_rap**3)
660
661 IF (make_soft) cycle
662
663 ! d_x
664
665 DO iexp = 1, nexp_ppl
666 pwx%array(ix, iy, iz) = pwx%array(ix, iy, iz) + ( &
667 -2.0_dp*alpha*rap(1)*exp_rap* &
668 cexp_ppl(iexp)*(sqrt_rap**2)**(iexp - 1))
669 IF (iexp > 1) THEN
670 pwx%array(ix, iy, iz) = pwx%array(ix, iy, iz) + ( &
671 2.0_dp*exp_rap*cexp_ppl(iexp)* &
672 (sqrt_rap**2)**(iexp - 2)*real(iexp - 1, dp)*rap(1))
673 END IF
674 END DO
675
676 ! d_y
677
678 DO iexp = 1, nexp_ppl
679 pwy%array(ix, iy, iz) = pwy%array(ix, iy, iz) + ( &
680 -2.0_dp*alpha*rap(2)*exp_rap* &
681 cexp_ppl(iexp)*(sqrt_rap**2)**(iexp - 1))
682 IF (iexp > 1) THEN
683 pwy%array(ix, iy, iz) = pwy%array(ix, iy, iz) + ( &
684 2.0_dp*exp_rap*cexp_ppl(iexp)* &
685 (sqrt_rap**2)**(iexp - 2)*real(iexp - 1, dp)*rap(2))
686 END IF
687 END DO
688
689 ! d_z
690
691 DO iexp = 1, nexp_ppl
692 pwz%array(ix, iy, iz) = pwz%array(ix, iy, iz) + ( &
693 -2.0_dp*alpha*rap(3)*exp_rap* &
694 cexp_ppl(iexp)*(sqrt_rap**2)**(iexp - 1))
695 IF (iexp > 1) THEN
696 pwz%array(ix, iy, iz) = pwz%array(ix, iy, iz) + ( &
697 2.0_dp*exp_rap*cexp_ppl(iexp)* &
698 (sqrt_rap**2)**(iexp - 2)*real(iexp - 1, dp)*rap(3))
699 END IF
700 END DO
701
702 END DO ! iz
703 END DO ! iy
704 END DO ! ix
705 END DO ! iat
706 END IF ! gth_gspace
707
708 ! -------------------------------------
709 ! Atomic grids part
710 ! -------------------------------------
711
712 IF (gapw .AND. paw_atom) THEN
713
714 bo_atom = get_limit(natom, para_env%num_pe, para_env%mepos)
715
716 DO iat = bo_atom(1), bo_atom(2) ! natom = # atoms for ikind
717
718 iatom = atom_list(iat)
719
720 nablavks_vec_rad_h => nablavks_atom_set(iatom)%nablavks_vec_rad_h
721 nablavks_vec_rad_s => nablavks_atom_set(iatom)%nablavks_vec_rad_s
722
723 DO ir = 1, grid_atom%nr
724
725 IF (grid_atom%rad(ir) >= hard_radius) cycle
726
727 exp_rap = exp(-alpha*grid_atom%rad(ir)**2)
728
729 DO ia = 1, grid_atom%ng_sphere
730
731 DO idir = 1, 3
732 hard_value = 0.0_dp
733 hard_value = charge*( &
734 -2.0_dp*sqrt_alpha*exp(-grid_atom%rad(ir)**2*sqrt_alpha**2) &
735 *grid_atom%rad(ir)*harmonics%a(idir, ia) &
736 /(rootpi*grid_atom%rad(ir)**2) &
737 + erf(grid_atom%rad(ir)*sqrt_alpha) &
738 *grid_atom%rad(ir)*harmonics%a(idir, ia) &
739 /grid_atom%rad(ir)**3)
740 soft_value = hard_value
741 DO iexp = 1, nexp_ppl
742 hard_value = hard_value + ( &
743 -2.0_dp*alpha*grid_atom%rad(ir)*harmonics%a(idir, ia) &
744 *exp_rap*cexp_ppl(iexp)*(grid_atom%rad(ir)**2)**(iexp - 1))
745 IF (iexp > 1) THEN
746 hard_value = hard_value + ( &
747 2.0_dp*exp_rap*cexp_ppl(iexp) &
748 *(grid_atom%rad(ir)**2)**(iexp - 2)*real(iexp - 1, dp) &
749 *grid_atom%rad(ir)*harmonics%a(idir, ia))
750 END IF
751 END DO
752 nablavks_vec_rad_h(idir, 1)%r_coef(ir, ia) = &
753 nablavks_vec_rad_h(idir, 1)%r_coef(ir, ia) + hard_value
754 IF (make_soft) THEN
755 nablavks_vec_rad_s(idir, 1)%r_coef(ir, ia) = &
756 nablavks_vec_rad_s(idir, 1)%r_coef(ir, ia) + soft_value
757 ELSE
758 nablavks_vec_rad_s(idir, 1)%r_coef(ir, ia) = &
759 nablavks_vec_rad_s(idir, 1)%r_coef(ir, ia) + hard_value
760 END IF
761 END DO
762
763 END DO ! ia
764 END DO ! ir
765
766 DO ispin = 2, nspins
767 DO idir = 1, 3
768 nablavks_vec_rad_h(idir, ispin)%r_coef(:, :) = nablavks_vec_rad_h(idir, 1)%r_coef(:, :)
769 nablavks_vec_rad_s(idir, ispin)%r_coef(:, :) = nablavks_vec_rad_s(idir, 1)%r_coef(:, :)
770 END DO
771 END DO
772
773 END DO
774
775 END IF
776
777 ELSE IF (ASSOCIATED(sgp_potential)) THEN
778
779 cpabort("EPR with SGP potentials is not implemented")
780
781 ELSE IF (ASSOCIATED(cneo_potential)) THEN
782
783 cpabort("EPR with CNEO potentials is not implemented")
784
785 ELSE IF (ASSOCIATED(all_potential)) THEN
786
787 CALL get_potential(potential=all_potential, &
788 alpha_core_charge=alpha, &
789 zeff=charge)
790
791 sqrt_alpha = sqrt(alpha)
792
793 ! -------------------------------------
794 ! Atomic grids part
795 ! -------------------------------------
796
797 bo_atom = get_limit(natom, para_env%num_pe, para_env%mepos)
798
799 DO iat = bo_atom(1), bo_atom(2) ! natom = # atoms for ikind
800
801 iatom = atom_list(iat)
802
803 nablavks_vec_rad_h => nablavks_atom_set(iatom)%nablavks_vec_rad_h
804
805 DO ir = 1, grid_atom%nr
806
807 IF (grid_atom%rad(ir) >= hard_radius) cycle
808
809 DO ia = 1, grid_atom%ng_sphere
810
811 DO idir = 1, 3
812 hard_value = 0.0_dp
813 hard_value = charge*( &
814 2.0_dp*sqrt_alpha*exp(-grid_atom%rad(ir)**2*sqrt_alpha**2) &
815 *grid_atom%rad(ir)*harmonics%a(idir, ia) &
816 /(rootpi*grid_atom%rad(ir)**2) &
817 + erfc(grid_atom%rad(ir)*sqrt_alpha) &
818 *grid_atom%rad(ir)*harmonics%a(idir, ia) &
819 /grid_atom%rad(ir)**3)
820 nablavks_vec_rad_h(idir, 1)%r_coef(ir, ia) = &
821 nablavks_vec_rad_h(idir, 1)%r_coef(ir, ia) + hard_value
822 END DO
823
824 END DO ! ia
825 END DO ! ir
826
827 DO ispin = 2, nspins
828 DO idir = 1, 3
829 nablavks_vec_rad_h(idir, ispin)%r_coef(:, :) = nablavks_vec_rad_h(idir, 1)%r_coef(:, :)
830 END DO
831 END DO
832
833 END DO
834
835 ELSE
836 cycle
837 END IF
838
839 END DO
840
841 DO idir = 1, 3
842 CALL qs_rho_get(nablavks_set(idir, 1)%rho, rho_r=rho1_r)
843 CALL qs_rho_get(nablavks_set(idir, 2)%rho, rho_r=rho2_r)
844 CALL pw_copy(rho1_r(1), rho2_r(1))
845 END DO
846
847! -------------------------------------
848! Add V_xc potential
849! -------------------------------------
850
851 CALL auxbas_pw_pool%create_pw(v_xc_gtemp)
852 CALL auxbas_pw_pool%create_pw(v_xc_rtemp)
853
854 xc_section => section_vals_get_subs_vals(input, "PROPERTIES%LINRES%EPR%PRINT%G_TENSOR%XC")
855 ! a possible vdW section in xc_section will be ignored
856
857 IF (gapw_xc) THEN
858 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_xc, xc_section=xc_section, &
859 vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=exc, just_energy=.false.)
860 ELSE
861 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho, xc_section=xc_section, &
862 vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=exc, just_energy=.false.)
863 END IF
864
865 IF (ASSOCIATED(v_rspace_new)) THEN
866
867 DO ispin = 1, nspins
868
869 CALL pw_transfer(v_rspace_new(ispin), v_xc_gtemp)
870 CALL pw_derive(v_xc_gtemp, (/1, 0, 0/))
871 CALL pw_transfer(v_xc_gtemp, v_xc_rtemp)
872 CALL qs_rho_get(nablavks_set(1, ispin)%rho, rho_r=rho_r)
873 CALL pw_axpy(v_xc_rtemp, rho_r(1))
874
875 CALL pw_transfer(v_rspace_new(ispin), v_xc_gtemp)
876 CALL pw_derive(v_xc_gtemp, (/0, 1, 0/))
877 CALL pw_transfer(v_xc_gtemp, v_xc_rtemp)
878 CALL qs_rho_get(nablavks_set(2, ispin)%rho, rho_r=rho_r)
879 CALL pw_axpy(v_xc_rtemp, rho_r(1))
880
881 CALL pw_transfer(v_rspace_new(ispin), v_xc_gtemp)
882 CALL pw_derive(v_xc_gtemp, (/0, 0, 1/))
883 CALL pw_transfer(v_xc_gtemp, v_xc_rtemp)
884 CALL qs_rho_get(nablavks_set(3, ispin)%rho, rho_r=rho_r)
885 CALL pw_axpy(v_xc_rtemp, rho_r(1))
886
887 CALL auxbas_pw_pool%give_back_pw(v_rspace_new(ispin))
888
889 END DO
890
891 DEALLOCATE (v_rspace_new)
892 END IF
893
894 IF (ASSOCIATED(v_tau_rspace)) THEN
895
896 DO ispin = 1, nspins
897
898 CALL pw_transfer(v_tau_rspace(ispin), v_xc_gtemp)
899 CALL pw_derive(v_xc_gtemp, (/1, 0, 0/))
900 CALL pw_transfer(v_xc_gtemp, v_xc_rtemp)
901 CALL qs_rho_get(nablavks_set(1, ispin)%rho, rho_r=rho_r)
902 CALL pw_axpy(v_xc_rtemp, rho_r(1))
903
904 CALL pw_transfer(v_tau_rspace(ispin), v_xc_gtemp)
905 CALL pw_derive(v_xc_gtemp, (/0, 1, 0/))
906 CALL pw_transfer(v_xc_gtemp, v_xc_rtemp)
907 CALL qs_rho_get(nablavks_set(2, ispin)%rho, rho_r=rho_r)
908 CALL pw_axpy(v_xc_rtemp, rho_r(1))
909
910 CALL pw_transfer(v_tau_rspace(ispin), v_xc_gtemp)
911 CALL pw_derive(v_xc_gtemp, (/0, 0, 1/))
912 CALL pw_transfer(v_xc_gtemp, v_xc_rtemp)
913 CALL qs_rho_get(nablavks_set(3, ispin)%rho, rho_r=rho_r)
914 CALL pw_axpy(v_xc_rtemp, rho_r(1))
915
916 CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
917
918 END DO
919
920 DEALLOCATE (v_tau_rspace)
921 END IF
922
923 CALL auxbas_pw_pool%give_back_pw(v_xc_gtemp)
924 CALL auxbas_pw_pool%give_back_pw(v_xc_rtemp)
925
926 IF (gapw .OR. gapw_xc) THEN
927 CALL calculate_vxc_atom(qs_env=qs_env, energy_only=.false., exc1=exc1, &
928 gradient_atom_set=nablavks_atom_set)
929 END IF
930
931! -------------------------------------
932! Write Nabla V_KS (local) to cubes
933! -------------------------------------
934
935 IF (btest(cp_print_key_should_output(logger%iter_info, lr_section, &
936 "EPR%PRINT%NABLAVKS_CUBES"), cp_p_file)) THEN
937 CALL auxbas_pw_pool%create_pw(wf_r)
938 DO idir = 1, 3
939 CALL pw_zero(wf_r)
940 CALL qs_rho_get(nablavks_set(idir, 1)%rho, rho_r=rho_r)
941 CALL pw_copy(rho_r(1), wf_r) ! RA
942 filename = "nablavks"
943 mpi_io = .true.
944 WRITE (ext, '(a2,I1,a5)') "_d", idir, ".cube"
945 unit_nr = cp_print_key_unit_nr(logger, lr_section, "EPR%PRINT%NABLAVKS_CUBES", &
946 extension=trim(ext), middle_name=trim(filename), &
947 log_filename=.false., file_position="REWIND", &
948 mpi_io=mpi_io)
949 CALL cp_pw_to_cube(wf_r, unit_nr, "NABLA V_KS ", &
950 particles=particles, &
951 stride=section_get_ivals(lr_section, &
952 "EPR%PRINT%NABLAVKS_CUBES%STRIDE"), &
953 mpi_io=mpi_io)
954 CALL cp_print_key_finished_output(unit_nr, logger, lr_section, &
955 "EPR%PRINT%NABLAVKS_CUBES", mpi_io=mpi_io)
956 END DO
957 CALL auxbas_pw_pool%give_back_pw(wf_r)
958 END IF
959
960 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
961 "PRINT%PROGRAM_RUN_INFO")
962
963 END SUBROUTINE epr_nablavks
964
965END MODULE qs_linres_epr_nablavks
966
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:120
external_potential_types::get_potential
Definition external_potential_types.F:276
pw_methods::pw_axpy
Definition pw_methods.F:164
pw_methods::pw_copy
Definition pw_methods.F:145
pw_methods::pw_transfer
Definition pw_methods.F:303
pw_methods::pw_zero
Definition pw_methods.F:82
pw_poisson_methods::pw_poisson_solve
Definition pw_poisson_methods.F:78
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
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
cp_realspace_grid_cube
A wrapper around pw_to_cube() which accepts particle_list_type.
Definition cp_realspace_grid_cube.F:12
cp_realspace_grid_cube::cp_pw_to_cube
subroutine, public cp_pw_to_cube(pw, unit_nr, title, particles, stride, zero_tails, silent, mpi_io)
...
Definition cp_realspace_grid_cube.F:45
external_potential_types
Definition of the atomic potential types.
Definition external_potential_types.F:14
hartree_local_methods
Definition hartree_local_methods.F:8
hartree_local_methods::calculate_vh_1center
subroutine, public calculate_vh_1center(vrad_h, vrad_s, rrad_h, rrad_s, rrad_0, rrad_z, grid_atom)
Calculates Hartree potential for hard and soft densities (including nuclear charge and compensation c...
Definition hartree_local_methods.F:107
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_get_ivals
integer function, dimension(:), pointer, public section_get_ivals(section_vals, keyword_name)
...
Definition input_section_types.F:996
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:731
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:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::rootpi
real(kind=dp), parameter, public rootpi
Definition mathconstants.F:114
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition mathconstants.F:112
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
particle_list_types
represent a simple array based list of the given type
Definition particle_list_types.F:15
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
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_methods::pw_derive
subroutine, public pw_derive(pw, n)
Calculate the derivative of a plane wave vector.
Definition pw_methods.F:10256
pw_poisson_methods
Definition pw_poisson_methods.F:13
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
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_cneo_types
Types used by CNEO-DFT (see J. Chem. Theory Comput. 2025, 21, 16, 7865–7877)
Definition qs_cneo_types.F:15
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_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, 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, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_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, harris_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, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:526
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, pw_env_sub)
...
Definition qs_gapw_densities.F:57
qs_grid_atom
Definition qs_grid_atom.F:8
qs_harmonics_atom
Definition qs_harmonics_atom.F:8
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, 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_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_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:466
qs_ks_methods
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition qs_ks_methods.F:22
qs_ks_methods::calc_rho_tot_gspace
subroutine, public calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho, skip_nuclear_density)
...
Definition qs_ks_methods.F:953
qs_ks_types
Definition qs_ks_types.F:15
qs_linres_epr_nablavks
Calculates Nabla V_KS (local part if PSP) on the different grids.
Definition qs_linres_epr_nablavks.F:14
qs_linres_epr_nablavks::epr_nablavks
subroutine, public epr_nablavks(epr_env, qs_env)
Evaluates Nabla V_KS on the grids.
Definition qs_linres_epr_nablavks.F:106
qs_linres_types
Type definitiona for linear response calculations.
Definition qs_linres_types.F:12
qs_linres_types::get_epr_env
subroutine, public get_epr_env(epr_env, g_total, g_so, g_soo, nablavks_set, nablavks_atom_set, bind_set, bind_atom_set)
...
Definition qs_linres_types.F:653
qs_local_rho_types
Definition qs_local_rho_types.F:8
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_rho0_types
Definition qs_rho0_types.F:8
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
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_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:134
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::calculate_vxc_atom
subroutine, public calculate_vxc_atom(qs_env, energy_only, exc1, gradient_atom_set, adiabatic_rescale_factor, kind_set_external, rho_atom_set_external, xc_section_external)
...
Definition qs_vxc_atom.F:85
qs_vxc
Definition qs_vxc.F:16
qs_vxc::qs_vxc_create
subroutine, public qs_vxc_create(ks_env, rho_struct, xc_section, vxc_rho, vxc_tau, exc, just_energy, edisp, dispersion_env, adiabatic_rescale_factor, pw_env_external)
calculates and allocates the xc potential, already reducing it to the dependence on rho and the one o...
Definition qs_vxc.F:98
util
All kind of helpful little routines.
Definition util.F:14
util::get_limit
pure integer function, dimension(2), public get_limit(m, n, me)
divide m entries into n parts, return size of part me
Definition util.F:333
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_control_types::dft_control_type
Definition cp_control_types.F:598
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
external_potential_types::all_potential_type
Definition external_potential_types.F:70
external_potential_types::gth_potential_type
Definition external_potential_types.F:116
external_potential_types::sgp_potential_type
Definition external_potential_types.F:172
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_list_types::particle_list_type
represent a list of objects
Definition particle_list_types.F:46
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_poisson_types::pw_poisson_type
environment for the poisson solver
Definition pw_poisson_types.F:122
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_cneo_types::cneo_potential_type
Definition qs_cneo_types.F:53
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
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:177
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:137
qs_linres_types::epr_env_type
Definition qs_linres_types.F:194
qs_linres_types::nablavks_atom_type
Definition qs_linres_types.F:213
qs_local_rho_types::rhoz_type
Definition qs_local_rho_types.F:37
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_rho0_types::rho0_atom_type
Definition qs_rho0_types.F:78
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_p_type
Definition qs_rho_types.F:89
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
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56