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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 2000-2024 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 ! **************************************************************************************************
14 MODULE 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_log_handling, ONLY: cp_get_default_logger,&
20  cp_logger_type
21  USE cp_output_handling, ONLY: cp_p_file,&
22  cp_print_key_finished_output,&
23  cp_print_key_should_output,&
24  cp_print_key_unit_nr
25  USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
26  USE dbcsr_api, ONLY: dbcsr_p_type
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_environment_types, ONLY: get_qs_env,&
56  qs_environment_type
57  USE qs_gapw_densities, ONLY: prepare_gapw_den
58  USE qs_grid_atom, ONLY: grid_atom_type
59  USE qs_harmonics_atom, ONLY: harmonics_atom_type
60  USE qs_kind_types, ONLY: get_qs_kind,&
61  qs_kind_type
62  USE qs_ks_methods, ONLY: calc_rho_tot_gspace
63  USE qs_ks_types, ONLY: qs_ks_env_type
64  USE qs_linres_types, ONLY: epr_env_type,&
65  get_epr_env,&
66  nablavks_atom_type
67 ! R0
68  USE qs_local_rho_types, ONLY: rhoz_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_rho0_types, ONLY: rho0_atom_type
72  USE qs_rho_atom_methods, ONLY: calculate_rho_atom_coeff
73  USE qs_rho_atom_types, ONLY: get_rho_atom,&
74  rho_atom_coeff,&
75  rho_atom_type
76 ! R0
77  USE qs_rho_types, ONLY: qs_rho_get,&
78  qs_rho_p_type,&
79  qs_rho_type
80  USE qs_subsys_types, ONLY: qs_subsys_get,&
81  qs_subsys_type
82  USE qs_vxc, ONLY: qs_vxc_create
83  USE qs_vxc_atom, ONLY: calculate_vxc_atom
84  USE util, ONLY: get_limit
85 #include "./base/base_uses.f90"
86 
87  IMPLICIT NONE
88 
89  PRIVATE
90  PUBLIC :: epr_nablavks
91 
92  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_linres_epr_nablavks'
93 
94 CONTAINS
95 
96 ! **************************************************************************************************
97 !> \brief Evaluates Nabla V_KS on the grids
98 !> \param epr_env ...
99 !> \param qs_env ...
100 !> \par History
101 !> 06.2006 created [RD]
102 !> \author RD
103 ! **************************************************************************************************
104  SUBROUTINE epr_nablavks(epr_env, qs_env)
105 
106  TYPE(epr_env_type) :: epr_env
107  TYPE(qs_environment_type), POINTER :: qs_env
108 
109  CHARACTER(LEN=default_string_length) :: ext, filename
110  COMPLEX(KIND=dp) :: gtemp
111  INTEGER :: bo_atom(2), ia, iat, iatom, idir, iexp, &
112  ig, ikind, ir, iso, ispin, ix, iy, iz, &
113  natom, nexp_ppl, nkind, nspins, &
114  output_unit, unit_nr
115  INTEGER, DIMENSION(2, 3) :: bo
116  INTEGER, DIMENSION(:), POINTER :: atom_list
117  LOGICAL :: gapw, gapw_xc, gth_gspace, ionode, &
118  make_soft, mpi_io, paw_atom
119  REAL(kind=dp) :: alpha, alpha_core, arg, charge, ehartree, exc, exc1, exp_rap, &
120  gapw_max_alpha, hard_radius, hard_value, soft_value, sqrt_alpha, sqrt_rap
121  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: vh1_rad_h, vh1_rad_s
122  REAL(kind=dp), DIMENSION(3) :: rap, ratom, roffset, rpoint
123  REAL(kind=dp), DIMENSION(:), POINTER :: cexp_ppl, rho_rad_z
124  REAL(kind=dp), DIMENSION(:, :), POINTER :: rho_rad_0
125  TYPE(all_potential_type), POINTER :: all_potential
126  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
127  TYPE(cell_type), POINTER :: cell
128  TYPE(cp_logger_type), POINTER :: logger
129  TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao
130  TYPE(dft_control_type), POINTER :: dft_control
131  TYPE(grid_atom_type), POINTER :: grid_atom
132  TYPE(gth_potential_type), POINTER :: gth_potential
133  TYPE(harmonics_atom_type), POINTER :: harmonics
134  TYPE(mp_para_env_type), POINTER :: para_env
135  TYPE(nablavks_atom_type), DIMENSION(:), POINTER :: nablavks_atom_set
136  TYPE(neighbor_list_set_p_type), DIMENSION(:), &
137  POINTER :: sab
138  TYPE(oce_matrix_type), POINTER :: oce
139  TYPE(particle_list_type), POINTER :: particles
140  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
141  TYPE(pw_c1d_gs_type) :: rho_tot_gspace, v_coulomb_gspace, &
142  v_coulomb_gtemp, v_hartree_gspace, &
143  v_hartree_gtemp, v_xc_gtemp
144  TYPE(pw_env_type), POINTER :: pw_env
145  TYPE(pw_poisson_type), POINTER :: poisson_env
146  TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
147  TYPE(pw_r3d_rs_type) :: v_coulomb_rtemp, v_hartree_rtemp, &
148  v_xc_rtemp, wf_r
149  TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, rho2_r, rho_r, v_rspace_new, &
150  v_tau_rspace
151  TYPE(pw_r3d_rs_type), POINTER :: pwx, pwy, pwz
152  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
153  TYPE(qs_ks_env_type), POINTER :: ks_env
154  TYPE(qs_rho_p_type), DIMENSION(:, :), POINTER :: nablavks_set
155  TYPE(qs_rho_type), POINTER :: rho, rho_xc
156  TYPE(qs_subsys_type), POINTER :: subsys
157  TYPE(rho0_atom_type), DIMENSION(:), POINTER :: rho0_atom_set
158  TYPE(rho_atom_coeff), DIMENSION(:), POINTER :: rho_rad_h, rho_rad_s
159  TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: nablavks_vec_rad_h, nablavks_vec_rad_s
160  TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
161  TYPE(rho_atom_type), POINTER :: rho_atom
162  TYPE(rhoz_type), DIMENSION(:), POINTER :: rhoz_set
163  TYPE(section_vals_type), POINTER :: g_section, input, lr_section, xc_section
164  TYPE(sgp_potential_type), POINTER :: sgp_potential
165 
166 ! R0
167 ! R0
168 ! R0
169 ! R0
170 ! R0
171 ! R0
172 
173  NULLIFY (auxbas_pw_pool)
174  NULLIFY (cell)
175  NULLIFY (dft_control)
176  NULLIFY (g_section)
177  NULLIFY (logger)
178  NULLIFY (lr_section)
179  NULLIFY (nablavks_set)
180  NULLIFY (nablavks_atom_set) ! R0
181  NULLIFY (nablavks_vec_rad_h) ! R0
182  NULLIFY (nablavks_vec_rad_s) ! R0
183  NULLIFY (para_env)
184  NULLIFY (particle_set)
185  NULLIFY (particles)
186  NULLIFY (poisson_env)
187  NULLIFY (pw_env)
188  NULLIFY (pwx) ! R0
189  NULLIFY (pwy) ! R0
190  NULLIFY (pwz) ! R0
191  NULLIFY (rho)
192  NULLIFY (rho_xc)
193  NULLIFY (rho0_atom_set)
194  NULLIFY (rho_atom_set)
195  NULLIFY (rhoz_set)
196  NULLIFY (subsys)
197  NULLIFY (v_rspace_new)
198  NULLIFY (v_tau_rspace)
199  NULLIFY (xc_section)
200  NULLIFY (input)
201  NULLIFY (ks_env)
202  NULLIFY (rho_r, rho_ao, rho1_r, rho2_r)
203  NULLIFY (oce, qs_kind_set, sab)
204 
205  logger => cp_get_default_logger()
206  lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
207  ionode = logger%para_env%is_source()
208 
209  output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
210  extension=".linresLog")
211 
212 ! -------------------------------------
213 ! Read settings
214 ! -------------------------------------
215 
216  g_section => section_vals_get_subs_vals(lr_section, &
217  "EPR%PRINT%G_TENSOR")
218 
219  CALL section_vals_val_get(g_section, "gapw_max_alpha", r_val=gapw_max_alpha)
220 
221  gth_gspace = .true.
222 
223 ! -------------------------------------
224 ! Get nablavks arrays
225 ! -------------------------------------
226 
227  CALL get_epr_env(epr_env, nablavks_set=nablavks_set, & ! R0
228  nablavks_atom_set=nablavks_atom_set) ! R0
229  ! R0
230 
231  DO ispin = 1, SIZE(nablavks_set, 2)
232  DO idir = 1, SIZE(nablavks_set, 1)
233  CALL qs_rho_get(nablavks_set(idir, ispin)%rho, rho_r=rho_r)
234  CALL pw_zero(rho_r(1))
235  END DO
236  END DO
237 
238  CALL qs_rho_get(nablavks_set(1, 1)%rho, rho_r=rho_r)
239  pwx => rho_r(1)
240  CALL qs_rho_get(nablavks_set(2, 1)%rho, rho_r=rho_r)
241  pwy => rho_r(1)
242  CALL qs_rho_get(nablavks_set(3, 1)%rho, rho_r=rho_r)
243  pwz => rho_r(1)
244 
245  roffset = -real(modulo(pwx%pw_grid%npts, 2), dp)*pwx%pw_grid%dr/2.0_dp
246 
247 ! -------------------------------------
248 ! Get grids / atom info
249 ! -------------------------------------
250 
251  CALL get_qs_env(qs_env=qs_env, &
252  atomic_kind_set=atomic_kind_set, &
253  qs_kind_set=qs_kind_set, &
254  input=input, &
255  cell=cell, &
256  dft_control=dft_control, &
257  para_env=para_env, &
258  particle_set=particle_set, &
259  pw_env=pw_env, &
260  rho=rho, &
261  rho_xc=rho_xc, &
262  rho_atom_set=rho_atom_set, &
263  rho0_atom_set=rho0_atom_set, &
264  rhoz_set=rhoz_set, &
265  subsys=subsys, &
266  ks_env=ks_env, &
267  oce=oce, sab_orb=sab)
268 
269  CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
270  poisson_env=poisson_env)
271 
272  CALL qs_subsys_get(subsys, particles=particles)
273 
274  gapw = dft_control%qs_control%gapw
275  gapw_xc = dft_control%qs_control%gapw_xc
276  nkind = SIZE(atomic_kind_set)
277  nspins = dft_control%nspins
278 
279 ! -------------------------------------
280 ! Add Hartree potential
281 ! -------------------------------------
282 
283  CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
284  CALL auxbas_pw_pool%create_pw(v_hartree_gtemp)
285  CALL auxbas_pw_pool%create_pw(v_hartree_rtemp)
286  CALL auxbas_pw_pool%create_pw(rho_tot_gspace)
287 
288  IF (gapw) THEN
289  ! need to rebuild the coeff !
290  CALL qs_rho_get(rho, rho_ao_kp=rho_ao)
291  CALL calculate_rho_atom_coeff(qs_env, rho_ao, rho_atom_set, qs_kind_set, oce, sab, para_env)
292 
293  CALL prepare_gapw_den(qs_env, do_rho0=.true.)
294  END IF
295 
296  CALL pw_zero(rho_tot_gspace)
297 
298  CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho, &
299  skip_nuclear_density=.NOT. gapw)
300 
301  CALL pw_poisson_solve(poisson_env, rho_tot_gspace, ehartree, &
302  v_hartree_gspace)
303 
304  ! -------------------------------------
305  ! Atomic grids part
306  ! -------------------------------------
307 
308  IF (gapw) THEN
309 
310  DO ikind = 1, nkind ! loop over atom types
311 
312  NULLIFY (atom_list)
313  NULLIFY (grid_atom)
314  NULLIFY (harmonics)
315  NULLIFY (rho_rad_z)
316 
317  rho_rad_z => rhoz_set(ikind)%r_coef
318 
319  CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=natom)
320  CALL get_qs_kind(qs_kind_set(ikind), &
321  grid_atom=grid_atom, &
322  harmonics=harmonics, &
323  hard_radius=hard_radius, &
324  paw_atom=paw_atom, &
325  zeff=charge, &
326  alpha_core_charge=alpha_core)
327 
328  IF (paw_atom) THEN
329 
330  ALLOCATE (vh1_rad_h(grid_atom%nr, harmonics%max_iso_not0))
331  ALLOCATE (vh1_rad_s(grid_atom%nr, harmonics%max_iso_not0))
332 
333  ! DO iat = 1, natom ! natom = # atoms for ikind
334  !
335  ! iatom = atom_list(iat)
336  ! ratom = particle_set(iatom)%r
337  !
338  ! DO ig = v_hartree_gspace%pw_grid%first_gne0,v_hartree_gspace%pw_grid%ngpts_cut_local
339  !
340  ! gtemp = fourpi * charge / cell%deth * &
341  ! EXP ( - v_hartree_gspace%pw_grid%gsq(ig) / (4.0_dp * alpha_core) ) &
342  ! / v_hartree_gspace%pw_grid%gsq(ig)
343  !
344  ! arg = DOT_PRODUCT(v_hartree_gspace%pw_grid%g(:,ig),ratom)
345  !
346  ! gtemp = gtemp * CMPLX(COS(arg),-SIN(arg),KIND=dp)
347  !
348  ! v_hartree_gspace%array(ig) = v_hartree_gspace%array(ig) + gtemp
349  ! END DO
350  ! IF ( v_hartree_gspace%pw_grid%have_g0 ) v_hartree_gspace%array(1) = 0.0_dp
351  !
352  ! END DO
353 
354  bo_atom = get_limit(natom, para_env%num_pe, para_env%mepos)
355 
356  DO iat = bo_atom(1), bo_atom(2) ! natomkind = # atoms for ikind
357 
358  iatom = atom_list(iat)
359  ratom = particle_set(iatom)%r
360 
361  nablavks_vec_rad_h => nablavks_atom_set(iatom)%nablavks_vec_rad_h
362  nablavks_vec_rad_s => nablavks_atom_set(iatom)%nablavks_vec_rad_s
363 
364  DO ispin = 1, nspins
365  DO idir = 1, 3
366  nablavks_vec_rad_h(idir, ispin)%r_coef(:, :) = 0.0_dp
367  nablavks_vec_rad_s(idir, ispin)%r_coef(:, :) = 0.0_dp
368  END DO ! idir
369  END DO ! ispin
370 
371  rho_atom => rho_atom_set(iatom)
372  NULLIFY (rho_rad_h, rho_rad_s, rho_rad_0)
373  CALL get_rho_atom(rho_atom=rho_atom, rho_rad_h=rho_rad_h, &
374  rho_rad_s=rho_rad_s)
375  rho_rad_0 => rho0_atom_set(iatom)%rho0_rad_h%r_coef
376  vh1_rad_h = 0.0_dp
377  vh1_rad_s = 0.0_dp
378 
379  CALL calculate_vh_1center(vh1_rad_h, vh1_rad_s, rho_rad_h, rho_rad_s, rho_rad_0, rho_rad_z, grid_atom)
380 
381  DO ir = 2, grid_atom%nr
382 
383  IF (grid_atom%rad(ir) >= hard_radius) cycle
384 
385  DO ia = 1, grid_atom%ng_sphere
386 
387  ! hard part
388 
389  DO idir = 1, 3
390  hard_value = 0.0_dp
391  DO iso = 1, harmonics%max_iso_not0
392  hard_value = hard_value + &
393  vh1_rad_h(ir, iso)*harmonics%dslm_dxyz(idir, ia, iso) + &
394  harmonics%slm(ia, iso)* &
395  (vh1_rad_h(ir - 1, iso) - vh1_rad_h(ir, iso))/ &
396  (grid_atom%rad(ir - 1) - grid_atom%rad(ir))* &
397  (harmonics%a(idir, ia))
398  END DO
399  nablavks_vec_rad_h(idir, 1)%r_coef(ir, ia) = hard_value
400  END DO
401 
402  ! soft part
403 
404  DO idir = 1, 3
405  soft_value = 0.0_dp
406  DO iso = 1, harmonics%max_iso_not0
407  soft_value = soft_value + &
408  vh1_rad_s(ir, iso)*harmonics%dslm_dxyz(idir, ia, iso) + &
409  harmonics%slm(ia, iso)* &
410  (vh1_rad_s(ir - 1, iso) - vh1_rad_s(ir, iso))/ &
411  (grid_atom%rad(ir - 1) - grid_atom%rad(ir))* &
412  (harmonics%a(idir, ia))
413  END DO
414  nablavks_vec_rad_s(idir, 1)%r_coef(ir, ia) = soft_value
415  END DO
416 
417  END DO ! ia
418 
419  END DO ! ir
420 
421  DO idir = 1, 3
422  nablavks_vec_rad_h(idir, 2)%r_coef(:, :) = nablavks_vec_rad_h(idir, 1)%r_coef(:, :)
423  nablavks_vec_rad_s(idir, 2)%r_coef(:, :) = nablavks_vec_rad_s(idir, 1)%r_coef(:, :)
424  END DO
425 
426  END DO ! iat
427 
428  DEALLOCATE (vh1_rad_h)
429  DEALLOCATE (vh1_rad_s)
430 
431  END IF ! paw_atom
432 
433  END DO ! ikind
434 
435  END IF ! gapw
436 
437  CALL pw_copy(v_hartree_gspace, v_hartree_gtemp)
438  CALL pw_derive(v_hartree_gtemp, (/1, 0, 0/))
439  CALL pw_transfer(v_hartree_gtemp, v_hartree_rtemp)
440  CALL pw_copy(v_hartree_rtemp, pwx)
441 
442  CALL pw_copy(v_hartree_gspace, v_hartree_gtemp)
443  CALL pw_derive(v_hartree_gtemp, (/0, 1, 0/))
444  CALL pw_transfer(v_hartree_gtemp, v_hartree_rtemp)
445  CALL pw_copy(v_hartree_rtemp, pwy)
446 
447  CALL pw_copy(v_hartree_gspace, v_hartree_gtemp)
448  CALL pw_derive(v_hartree_gtemp, (/0, 0, 1/))
449  CALL pw_transfer(v_hartree_gtemp, v_hartree_rtemp)
450  CALL pw_copy(v_hartree_rtemp, pwz)
451 
452  CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
453  CALL auxbas_pw_pool%give_back_pw(v_hartree_gtemp)
454  CALL auxbas_pw_pool%give_back_pw(v_hartree_rtemp)
455  CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
456 
457 ! -------------------------------------
458 ! Add Coulomb potential
459 ! -------------------------------------
460 
461  DO ikind = 1, nkind ! loop over atom types
462 
463  NULLIFY (atom_list)
464  NULLIFY (grid_atom)
465  NULLIFY (harmonics)
466 
467  CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=natom)
468  CALL get_qs_kind(qs_kind_set(ikind), &
469  grid_atom=grid_atom, &
470  harmonics=harmonics, &
471  hard_radius=hard_radius, &
472  gth_potential=gth_potential, &
473  sgp_potential=sgp_potential, &
474  all_potential=all_potential, &
475  paw_atom=paw_atom)
476 
477  IF (ASSOCIATED(gth_potential)) THEN
478 
479  NULLIFY (cexp_ppl)
480 
481  CALL get_potential(potential=gth_potential, &
482  zeff=charge, &
483  alpha_ppl=alpha, &
484  nexp_ppl=nexp_ppl, &
485  cexp_ppl=cexp_ppl)
486 
487  sqrt_alpha = sqrt(alpha)
488 
489  IF (gapw .AND. paw_atom .AND. alpha > gapw_max_alpha) THEN
490  make_soft = .true.
491  ELSE
492  make_soft = .false.
493  END IF
494 
495  ! -------------------------------------
496  ! PW grid part
497  ! -------------------------------------
498 
499  IF (gth_gspace) THEN
500 
501  CALL auxbas_pw_pool%create_pw(v_coulomb_gspace)
502  CALL auxbas_pw_pool%create_pw(v_coulomb_gtemp)
503  CALL auxbas_pw_pool%create_pw(v_coulomb_rtemp)
504 
505  CALL pw_zero(v_coulomb_gspace)
506 
507  DO iat = 1, natom ! natom = # atoms for ikind
508 
509  iatom = atom_list(iat)
510  ratom = particle_set(iatom)%r
511 
512  DO ig = v_coulomb_gspace%pw_grid%first_gne0, v_coulomb_gspace%pw_grid%ngpts_cut_local
513  gtemp = 0.0_dp
514  ! gtemp = - fourpi * charge / cell%deth * &
515  ! EXP ( - v_coulomb_gspace%pw_grid%gsq(ig) / (4.0_dp * alpha) ) &
516  ! / v_coulomb_gspace%pw_grid%gsq(ig)
517 
518  IF (.NOT. make_soft) THEN
519 
520  SELECT CASE (nexp_ppl)
521  CASE (1)
522  gtemp = gtemp + &
523  (twopi)**(1.5_dp)/(cell%deth*(2.0_dp*alpha)**(1.5_dp))* &
524  exp(-v_coulomb_gspace%pw_grid%gsq(ig)/(4.0_dp*alpha))*( &
525  ! C1
526  +cexp_ppl(1) &
527  )
528  CASE (2)
529  gtemp = gtemp + &
530  (twopi)**(1.5_dp)/(cell%deth*(2.0_dp*alpha)**(1.5_dp))* &
531  exp(-v_coulomb_gspace%pw_grid%gsq(ig)/(4.0_dp*alpha))*( &
532  ! C1
533  +cexp_ppl(1) &
534  ! C2
535  + cexp_ppl(2)/(2.0_dp*alpha)* &
536  (3.0_dp - v_coulomb_gspace%pw_grid%gsq(ig)/(2.0_dp*alpha)) &
537  )
538  CASE (3)
539  gtemp = gtemp + &
540  (twopi)**(1.5_dp)/(cell%deth*(2.0_dp*alpha)**(1.5_dp))* &
541  exp(-v_coulomb_gspace%pw_grid%gsq(ig)/(4.0_dp*alpha))*( &
542  ! C1
543  +cexp_ppl(1) &
544  ! C2
545  + cexp_ppl(2)/(2.0_dp*alpha)* &
546  (3.0_dp - v_coulomb_gspace%pw_grid%gsq(ig)/(2.0_dp*alpha)) &
547  ! C3
548  + cexp_ppl(3)/(2.0_dp*alpha)**2* &
549  (15.0_dp - 10.0_dp*v_coulomb_gspace%pw_grid%gsq(ig)/(2.0_dp*alpha) &
550  + (v_coulomb_gspace%pw_grid%gsq(ig)/(2.0_dp*alpha))**2) &
551  )
552  CASE (4)
553  gtemp = gtemp + &
554  (twopi)**(1.5_dp)/(cell%deth*(2.0_dp*alpha)**(1.5_dp))* &
555  exp(-v_coulomb_gspace%pw_grid%gsq(ig)/(4.0_dp*alpha))*( &
556  ! C1
557  +cexp_ppl(1) &
558  ! C2
559  + cexp_ppl(2)/(2.0_dp*alpha)* &
560  (3.0_dp - v_coulomb_gspace%pw_grid%gsq(ig)/(2.0_dp*alpha)) &
561  ! C3
562  + cexp_ppl(3)/(2.0_dp*alpha)**2* &
563  (15.0_dp - 10.0_dp*v_coulomb_gspace%pw_grid%gsq(ig)/(2.0_dp*alpha) &
564  + (v_coulomb_gspace%pw_grid%gsq(ig)/(2.0_dp*alpha))**2) &
565  ! C4
566  + cexp_ppl(4)/(2.0_dp*alpha)**3* &
567  (105.0_dp - 105.0_dp*v_coulomb_gspace%pw_grid%gsq(ig)/(2.0_dp*alpha) &
568  + 21.0_dp*(v_coulomb_gspace%pw_grid%gsq(ig)/(2.0_dp*alpha))**2 &
569  - (v_coulomb_gspace%pw_grid%gsq(ig)/(2.0_dp*alpha))**3) &
570  )
571  END SELECT
572 
573  END IF
574 
575  arg = dot_product(v_coulomb_gspace%pw_grid%g(:, ig), ratom)
576 
577  gtemp = gtemp*cmplx(cos(arg), -sin(arg), kind=dp)
578  v_coulomb_gspace%array(ig) = v_coulomb_gspace%array(ig) + gtemp
579  END DO
580  IF (v_coulomb_gspace%pw_grid%have_g0) v_coulomb_gspace%array(1) = 0.0_dp
581 
582  END DO
583 
584  CALL pw_copy(v_coulomb_gspace, v_coulomb_gtemp)
585  CALL pw_derive(v_coulomb_gtemp, (/1, 0, 0/))
586  CALL pw_transfer(v_coulomb_gtemp, v_coulomb_rtemp)
587  CALL pw_axpy(v_coulomb_rtemp, pwx)
588 
589  CALL pw_copy(v_coulomb_gspace, v_coulomb_gtemp)
590  CALL pw_derive(v_coulomb_gtemp, (/0, 1, 0/))
591  CALL pw_transfer(v_coulomb_gtemp, v_coulomb_rtemp)
592  CALL pw_axpy(v_coulomb_rtemp, pwy)
593 
594  CALL pw_copy(v_coulomb_gspace, v_coulomb_gtemp)
595  CALL pw_derive(v_coulomb_gtemp, (/0, 0, 1/))
596  CALL pw_transfer(v_coulomb_gtemp, v_coulomb_rtemp)
597  CALL pw_axpy(v_coulomb_rtemp, pwz)
598 
599  CALL auxbas_pw_pool%give_back_pw(v_coulomb_gspace)
600  CALL auxbas_pw_pool%give_back_pw(v_coulomb_gtemp)
601  CALL auxbas_pw_pool%give_back_pw(v_coulomb_rtemp)
602  ELSE
603 
604  ! Attic of the atomic parallellisation
605  !
606  ! bo(2)
607  ! bo = get_limit(natom, para_env%num_pe, para_env%mepos)
608  ! DO iat = bo(1),bo(2) ! natom = # atoms for ikind
609  ! DO ix = lbound(pwx%array,1), ubound(pwx%array,1)
610  ! DO iy = lbound(pwx%array,2), ubound(pwx%array,2)
611  ! DO iz = lbound(pwx%array,3), ubound(pwx%array,3)
612 
613  bo = pwx%pw_grid%bounds_local
614 
615  DO iat = 1, natom ! natom = # atoms for ikind
616 
617  iatom = atom_list(iat)
618  ratom = particle_set(iatom)%r
619 
620  DO ix = bo(1, 1), bo(2, 1)
621  DO iy = bo(1, 2), bo(2, 2)
622  DO iz = bo(1, 3), bo(2, 3)
623  rpoint = (/real(ix, dp)*pwx%pw_grid%dr(1), &
624  REAL(iy, dp)*pwx%pw_grid%dr(2), &
625  REAL(iz, dp)*pwx%pw_grid%dr(3)/)
626  rpoint = rpoint + roffset
627  rap = rpoint - ratom
628  rap(1) = modulo(rap(1), cell%hmat(1, 1)) - cell%hmat(1, 1)/2._dp
629  rap(2) = modulo(rap(2), cell%hmat(2, 2)) - cell%hmat(2, 2)/2._dp
630  rap(3) = modulo(rap(3), cell%hmat(3, 3)) - cell%hmat(3, 3)/2._dp
631  sqrt_rap = sqrt(dot_product(rap, rap))
632  exp_rap = exp(-alpha*sqrt_rap**2)
633  sqrt_rap = max(sqrt_rap, 1.e-10_dp)
634  ! d_x
635 
636  pwx%array(ix, iy, iz) = pwx%array(ix, iy, iz) + charge*( &
637  -2.0_dp*sqrt_alpha*exp(-sqrt_rap**2*sqrt_alpha**2)*rap(1) &
638  /(rootpi*sqrt_rap**2) &
639  + erf(sqrt_rap*sqrt_alpha)*rap(1) &
640  /sqrt_rap**3)
641 
642  ! d_y
643 
644  pwy%array(ix, iy, iz) = pwy%array(ix, iy, iz) + charge*( &
645  -2.0_dp*sqrt_alpha*exp(-sqrt_rap**2*sqrt_alpha**2)*rap(2) &
646  /(rootpi*sqrt_rap**2) &
647  + erf(sqrt_rap*sqrt_alpha)*rap(2) &
648  /sqrt_rap**3)
649 
650  ! d_z
651 
652  pwz%array(ix, iy, iz) = pwz%array(ix, iy, iz) + charge*( &
653  -2.0_dp*sqrt_alpha*exp(-sqrt_rap**2*sqrt_alpha**2)*rap(3) &
654  /(rootpi*sqrt_rap**2) &
655  + erf(sqrt_rap*sqrt_alpha)*rap(3) &
656  /sqrt_rap**3)
657 
658  IF (make_soft) cycle
659 
660  ! d_x
661 
662  DO iexp = 1, nexp_ppl
663  pwx%array(ix, iy, iz) = pwx%array(ix, iy, iz) + ( &
664  -2.0_dp*alpha*rap(1)*exp_rap* &
665  cexp_ppl(iexp)*(sqrt_rap**2)**(iexp - 1))
666  IF (iexp > 1) THEN
667  pwx%array(ix, iy, iz) = pwx%array(ix, iy, iz) + ( &
668  2.0_dp*exp_rap*cexp_ppl(iexp)* &
669  (sqrt_rap**2)**(iexp - 2)*real(iexp - 1, dp)*rap(1))
670  END IF
671  END DO
672 
673  ! d_y
674 
675  DO iexp = 1, nexp_ppl
676  pwy%array(ix, iy, iz) = pwy%array(ix, iy, iz) + ( &
677  -2.0_dp*alpha*rap(2)*exp_rap* &
678  cexp_ppl(iexp)*(sqrt_rap**2)**(iexp - 1))
679  IF (iexp > 1) THEN
680  pwy%array(ix, iy, iz) = pwy%array(ix, iy, iz) + ( &
681  2.0_dp*exp_rap*cexp_ppl(iexp)* &
682  (sqrt_rap**2)**(iexp - 2)*real(iexp - 1, dp)*rap(2))
683  END IF
684  END DO
685 
686  ! d_z
687 
688  DO iexp = 1, nexp_ppl
689  pwz%array(ix, iy, iz) = pwz%array(ix, iy, iz) + ( &
690  -2.0_dp*alpha*rap(3)*exp_rap* &
691  cexp_ppl(iexp)*(sqrt_rap**2)**(iexp - 1))
692  IF (iexp > 1) THEN
693  pwz%array(ix, iy, iz) = pwz%array(ix, iy, iz) + ( &
694  2.0_dp*exp_rap*cexp_ppl(iexp)* &
695  (sqrt_rap**2)**(iexp - 2)*real(iexp - 1, dp)*rap(3))
696  END IF
697  END DO
698 
699  END DO ! iz
700  END DO ! iy
701  END DO ! ix
702  END DO ! iat
703  END IF ! gth_gspace
704 
705  ! -------------------------------------
706  ! Atomic grids part
707  ! -------------------------------------
708 
709  IF (gapw .AND. paw_atom) THEN
710 
711  bo_atom = get_limit(natom, para_env%num_pe, para_env%mepos)
712 
713  DO iat = bo_atom(1), bo_atom(2) ! natom = # atoms for ikind
714 
715  iatom = atom_list(iat)
716 
717  nablavks_vec_rad_h => nablavks_atom_set(iatom)%nablavks_vec_rad_h
718  nablavks_vec_rad_s => nablavks_atom_set(iatom)%nablavks_vec_rad_s
719 
720  DO ir = 1, grid_atom%nr
721 
722  IF (grid_atom%rad(ir) >= hard_radius) cycle
723 
724  exp_rap = exp(-alpha*grid_atom%rad(ir)**2)
725 
726  DO ia = 1, grid_atom%ng_sphere
727 
728  DO idir = 1, 3
729  hard_value = 0.0_dp
730  hard_value = charge*( &
731  -2.0_dp*sqrt_alpha*exp(-grid_atom%rad(ir)**2*sqrt_alpha**2) &
732  *grid_atom%rad(ir)*harmonics%a(idir, ia) &
733  /(rootpi*grid_atom%rad(ir)**2) &
734  + erf(grid_atom%rad(ir)*sqrt_alpha) &
735  *grid_atom%rad(ir)*harmonics%a(idir, ia) &
736  /grid_atom%rad(ir)**3)
737  soft_value = hard_value
738  DO iexp = 1, nexp_ppl
739  hard_value = hard_value + ( &
740  -2.0_dp*alpha*grid_atom%rad(ir)*harmonics%a(idir, ia) &
741  *exp_rap*cexp_ppl(iexp)*(grid_atom%rad(ir)**2)**(iexp - 1))
742  IF (iexp > 1) THEN
743  hard_value = hard_value + ( &
744  2.0_dp*exp_rap*cexp_ppl(iexp) &
745  *(grid_atom%rad(ir)**2)**(iexp - 2)*real(iexp - 1, dp) &
746  *grid_atom%rad(ir)*harmonics%a(idir, ia))
747  END IF
748  END DO
749  nablavks_vec_rad_h(idir, 1)%r_coef(ir, ia) = &
750  nablavks_vec_rad_h(idir, 1)%r_coef(ir, ia) + hard_value
751  IF (make_soft) THEN
752  nablavks_vec_rad_s(idir, 1)%r_coef(ir, ia) = &
753  nablavks_vec_rad_s(idir, 1)%r_coef(ir, ia) + soft_value
754  ELSE
755  nablavks_vec_rad_s(idir, 1)%r_coef(ir, ia) = &
756  nablavks_vec_rad_s(idir, 1)%r_coef(ir, ia) + hard_value
757  END IF
758  END DO
759 
760  END DO ! ia
761  END DO ! ir
762 
763  DO ispin = 2, nspins
764  DO idir = 1, 3
765  nablavks_vec_rad_h(idir, ispin)%r_coef(:, :) = nablavks_vec_rad_h(idir, 1)%r_coef(:, :)
766  nablavks_vec_rad_s(idir, ispin)%r_coef(:, :) = nablavks_vec_rad_s(idir, 1)%r_coef(:, :)
767  END DO
768  END DO
769 
770  END DO
771 
772  END IF
773 
774  ELSE IF (ASSOCIATED(sgp_potential)) THEN
775 
776  cpabort("EPR with SGP potentials is not implemented")
777 
778  ELSE IF (ASSOCIATED(all_potential)) THEN
779 
780  CALL get_potential(potential=all_potential, &
781  alpha_core_charge=alpha, &
782  zeff=charge)
783 
784  sqrt_alpha = sqrt(alpha)
785 
786  ! -------------------------------------
787  ! Atomic grids part
788  ! -------------------------------------
789 
790  bo_atom = get_limit(natom, para_env%num_pe, para_env%mepos)
791 
792  DO iat = bo_atom(1), bo_atom(2) ! natom = # atoms for ikind
793 
794  iatom = atom_list(iat)
795 
796  nablavks_vec_rad_h => nablavks_atom_set(iatom)%nablavks_vec_rad_h
797 
798  DO ir = 1, grid_atom%nr
799 
800  IF (grid_atom%rad(ir) >= hard_radius) cycle
801 
802  DO ia = 1, grid_atom%ng_sphere
803 
804  DO idir = 1, 3
805  hard_value = 0.0_dp
806  hard_value = charge*( &
807  2.0_dp*sqrt_alpha*exp(-grid_atom%rad(ir)**2*sqrt_alpha**2) &
808  *grid_atom%rad(ir)*harmonics%a(idir, ia) &
809  /(rootpi*grid_atom%rad(ir)**2) &
810  + erfc(grid_atom%rad(ir)*sqrt_alpha) &
811  *grid_atom%rad(ir)*harmonics%a(idir, ia) &
812  /grid_atom%rad(ir)**3)
813  nablavks_vec_rad_h(idir, 1)%r_coef(ir, ia) = &
814  nablavks_vec_rad_h(idir, 1)%r_coef(ir, ia) + hard_value
815  END DO
816 
817  END DO ! ia
818  END DO ! ir
819 
820  DO ispin = 2, nspins
821  DO idir = 1, 3
822  nablavks_vec_rad_h(idir, ispin)%r_coef(:, :) = nablavks_vec_rad_h(idir, 1)%r_coef(:, :)
823  END DO
824  END DO
825 
826  END DO
827 
828  ELSE
829  cycle
830  END IF
831 
832  END DO
833 
834  DO idir = 1, 3
835  CALL qs_rho_get(nablavks_set(idir, 1)%rho, rho_r=rho1_r)
836  CALL qs_rho_get(nablavks_set(idir, 2)%rho, rho_r=rho2_r)
837  CALL pw_copy(rho1_r(1), rho2_r(1))
838  END DO
839 
840 ! -------------------------------------
841 ! Add V_xc potential
842 ! -------------------------------------
843 
844  CALL auxbas_pw_pool%create_pw(v_xc_gtemp)
845  CALL auxbas_pw_pool%create_pw(v_xc_rtemp)
846 
847  xc_section => section_vals_get_subs_vals(input, "PROPERTIES%LINRES%EPR%PRINT%G_TENSOR%XC")
848  ! a possible vdW section in xc_section will be ignored
849 
850  IF (gapw_xc) THEN
851  CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_xc, xc_section=xc_section, &
852  vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=exc, just_energy=.false.)
853  ELSE
854  CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho, xc_section=xc_section, &
855  vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=exc, just_energy=.false.)
856  END IF
857 
858  IF (ASSOCIATED(v_rspace_new)) THEN
859 
860  DO ispin = 1, nspins
861 
862  CALL pw_transfer(v_rspace_new(ispin), v_xc_gtemp)
863  CALL pw_derive(v_xc_gtemp, (/1, 0, 0/))
864  CALL pw_transfer(v_xc_gtemp, v_xc_rtemp)
865  CALL qs_rho_get(nablavks_set(1, ispin)%rho, rho_r=rho_r)
866  CALL pw_axpy(v_xc_rtemp, rho_r(1))
867 
868  CALL pw_transfer(v_rspace_new(ispin), v_xc_gtemp)
869  CALL pw_derive(v_xc_gtemp, (/0, 1, 0/))
870  CALL pw_transfer(v_xc_gtemp, v_xc_rtemp)
871  CALL qs_rho_get(nablavks_set(2, ispin)%rho, rho_r=rho_r)
872  CALL pw_axpy(v_xc_rtemp, rho_r(1))
873 
874  CALL pw_transfer(v_rspace_new(ispin), v_xc_gtemp)
875  CALL pw_derive(v_xc_gtemp, (/0, 0, 1/))
876  CALL pw_transfer(v_xc_gtemp, v_xc_rtemp)
877  CALL qs_rho_get(nablavks_set(3, ispin)%rho, rho_r=rho_r)
878  CALL pw_axpy(v_xc_rtemp, rho_r(1))
879 
880  CALL auxbas_pw_pool%give_back_pw(v_rspace_new(ispin))
881 
882  END DO
883 
884  DEALLOCATE (v_rspace_new)
885  END IF
886 
887  IF (ASSOCIATED(v_tau_rspace)) THEN
888 
889  DO ispin = 1, nspins
890 
891  CALL pw_transfer(v_tau_rspace(ispin), v_xc_gtemp)
892  CALL pw_derive(v_xc_gtemp, (/1, 0, 0/))
893  CALL pw_transfer(v_xc_gtemp, v_xc_rtemp)
894  CALL qs_rho_get(nablavks_set(1, ispin)%rho, rho_r=rho_r)
895  CALL pw_axpy(v_xc_rtemp, rho_r(1))
896 
897  CALL pw_transfer(v_tau_rspace(ispin), v_xc_gtemp)
898  CALL pw_derive(v_xc_gtemp, (/0, 1, 0/))
899  CALL pw_transfer(v_xc_gtemp, v_xc_rtemp)
900  CALL qs_rho_get(nablavks_set(2, ispin)%rho, rho_r=rho_r)
901  CALL pw_axpy(v_xc_rtemp, rho_r(1))
902 
903  CALL pw_transfer(v_tau_rspace(ispin), v_xc_gtemp)
904  CALL pw_derive(v_xc_gtemp, (/0, 0, 1/))
905  CALL pw_transfer(v_xc_gtemp, v_xc_rtemp)
906  CALL qs_rho_get(nablavks_set(3, ispin)%rho, rho_r=rho_r)
907  CALL pw_axpy(v_xc_rtemp, rho_r(1))
908 
909  CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
910 
911  END DO
912 
913  DEALLOCATE (v_tau_rspace)
914  END IF
915 
916  CALL auxbas_pw_pool%give_back_pw(v_xc_gtemp)
917  CALL auxbas_pw_pool%give_back_pw(v_xc_rtemp)
918 
919  IF (gapw .OR. gapw_xc) THEN
920  CALL calculate_vxc_atom(qs_env=qs_env, energy_only=.false., exc1=exc1, &
921  gradient_atom_set=nablavks_atom_set)
922  END IF
923 
924 ! -------------------------------------
925 ! Write Nabla V_KS (local) to cubes
926 ! -------------------------------------
927 
928  IF (btest(cp_print_key_should_output(logger%iter_info, lr_section, &
929  "EPR%PRINT%NABLAVKS_CUBES"), cp_p_file)) THEN
930  CALL auxbas_pw_pool%create_pw(wf_r)
931  DO idir = 1, 3
932  CALL pw_zero(wf_r)
933  CALL qs_rho_get(nablavks_set(idir, 1)%rho, rho_r=rho_r)
934  CALL pw_copy(rho_r(1), wf_r) ! RA
935  filename = "nablavks"
936  mpi_io = .true.
937  WRITE (ext, '(a2,I1,a5)') "_d", idir, ".cube"
938  unit_nr = cp_print_key_unit_nr(logger, lr_section, "EPR%PRINT%NABLAVKS_CUBES", &
939  extension=trim(ext), middle_name=trim(filename), &
940  log_filename=.false., file_position="REWIND", &
941  mpi_io=mpi_io)
942  CALL cp_pw_to_cube(wf_r, unit_nr, "NABLA V_KS ", &
943  particles=particles, &
944  stride=section_get_ivals(lr_section, &
945  "EPR%PRINT%NABLAVKS_CUBES%STRIDE"), &
946  mpi_io=mpi_io)
947  CALL cp_print_key_finished_output(unit_nr, logger, lr_section, &
948  "EPR%PRINT%NABLAVKS_CUBES", mpi_io=mpi_io)
949  END DO
950  CALL auxbas_pw_pool%give_back_pw(wf_r)
951  END IF
952 
953  CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
954  "PRINT%PROGRAM_RUN_INFO")
955 
956  END SUBROUTINE epr_nablavks
957 
958 END MODULE qs_linres_epr_nablavks
959 
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:117
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_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:803
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:1013
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:103
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:989
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_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
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:10106
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_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_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_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:916
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:105
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:650
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:87
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