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qs_linres_epr_ownutils.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!> \par History
10!> created 06-2006 [RD]
11!> \author RD
12! **************************************************************************************************
13MODULE qs_linres_epr_ownutils
14 USE atomic_kind_types, ONLY: atomic_kind_type,&
15 get_atomic_kind
16 USE cell_types, ONLY: cell_type
17 USE cp_control_types, ONLY: dft_control_type
18 USE cp_dbcsr_api, ONLY: dbcsr_p_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 input_section_types, ONLY: section_vals_get_subs_vals,&
26 section_vals_type,&
27 section_vals_val_get
28 USE kinds, ONLY: default_string_length,&
29 dp
30 USE mathlib, ONLY: diamat_all
31 USE message_passing, ONLY: mp_para_env_type
32 USE particle_types, ONLY: particle_type
33 USE pw_env_types, ONLY: pw_env_get,&
34 pw_env_type
35 USE pw_methods, ONLY: pw_axpy,&
36 pw_integral_ab,&
37 pw_scale,&
38 pw_transfer,&
39 pw_zero
40 USE pw_pool_types, ONLY: pw_pool_p_type,&
41 pw_pool_type
42 USE pw_spline_utils, ONLY: eval_interp_spl3_pbc,&
43 find_coeffs,&
44 pw_spline_do_precond,&
45 pw_spline_precond_create,&
46 pw_spline_precond_release,&
47 pw_spline_precond_set_kind,&
48 pw_spline_precond_type,&
49 spl3_pbc
50 USE pw_types, ONLY: pw_c1d_gs_type,&
51 pw_r3d_rs_type
52 USE qs_core_energies, ONLY: calculate_ptrace
53 USE qs_environment_types, ONLY: get_qs_env,&
54 qs_environment_type
55 USE qs_grid_atom, ONLY: grid_atom_type
56 USE qs_harmonics_atom, ONLY: harmonics_atom_type
57 USE qs_kind_types, ONLY: get_qs_kind,&
58 qs_kind_type
59 USE qs_linres_nmr_epr_common_utils, ONLY: mult_g_ov_g2_grid
60 USE qs_linres_op, ONLY: fac_vecp,&
61 set_vecp,&
62 set_vecp_rev
63 USE qs_linres_types, ONLY: current_env_type,&
64 epr_env_type,&
65 get_current_env,&
66 get_epr_env,&
67 jrho_atom_type,&
68 nablavks_atom_type
69 USE qs_rho_atom_types, ONLY: get_rho_atom,&
70 rho_atom_coeff,&
71 rho_atom_type
72 USE qs_rho_types, ONLY: qs_rho_get,&
73 qs_rho_p_type,&
74 qs_rho_type
75 USE realspace_grid_types, ONLY: realspace_grid_desc_type
76 USE util, ONLY: get_limit
77#include "./base/base_uses.f90"
78
79 IMPLICIT NONE
80
81 PRIVATE
82 PUBLIC :: epr_g_print, epr_g_zke, epr_g_so, epr_g_soo, epr_ind_magnetic_field
83
84 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_linres_epr_ownutils'
85
86CONTAINS
87
88! **************************************************************************************************
89!> \brief Prints the g tensor
90!> \param epr_env ...
91!> \param qs_env ...
92!> \par History
93!> 06.2006 created [RD]
94!> \author RD
95! **************************************************************************************************
96 SUBROUTINE epr_g_print(epr_env, qs_env)
97
98 TYPE(epr_env_type) :: epr_env
99 TYPE(qs_environment_type), POINTER :: qs_env
100
101 CHARACTER(LEN=default_string_length) :: title
102 INTEGER :: idir1, idir2, output_unit, unit_nr
103 REAL(kind=dp) :: eigenv_g(3), g_sym(3, 3), gsum
104 TYPE(cp_logger_type), POINTER :: logger
105 TYPE(section_vals_type), POINTER :: lr_section
106
107 NULLIFY (logger, lr_section)
108
109 logger => cp_get_default_logger()
110 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
111
112 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
113 extension=".linresLog")
114
115 gsum = 0.0_dp
116
117 DO idir1 = 1, 3
118 DO idir2 = 1, 3
119 gsum = gsum + epr_env%g_total(idir1, idir2)
120 END DO
121 END DO
122
123 IF (output_unit > 0) THEN
124 WRITE (unit=output_unit, fmt="(T2,A,T56,E14.6)") &
125 "epr|TOT:checksum", gsum
126 END IF
127
128 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
129 "PRINT%PROGRAM_RUN_INFO")
130
131 IF (btest(cp_print_key_should_output(logger%iter_info, lr_section, &
132 "EPR%PRINT%G_TENSOR"), cp_p_file)) THEN
133
134 unit_nr = cp_print_key_unit_nr(logger, lr_section, "EPR%PRINT%G_TENSOR", &
135 extension=".data", middle_name="GTENSOR", &
136 log_filename=.false.)
137
138 IF (unit_nr > 0) THEN
139
140 WRITE (title, "(A)") "G tensor "
141 WRITE (unit_nr, "(T2,A)") title
142
143 WRITE (unit_nr, "(T2,A)") "gmatrix_zke"
144 WRITE (unit_nr, "(3(A,f15.10))") " XX=", epr_env%g_zke, &
145 " XY=", 0.0_dp, " XZ=", 0.0_dp
146 WRITE (unit_nr, "(3(A,f15.10))") " YX=", 0.0_dp, &
147 " YY=", epr_env%g_zke, " YZ=", 0.0_dp
148 WRITE (unit_nr, "(3(A,f15.10))") " ZX=", 0.0_dp, &
149 " ZY=", 0.0_dp, " ZZ=", epr_env%g_zke
150
151 WRITE (unit_nr, "(T2,A)") "gmatrix_so"
152 WRITE (unit_nr, "(3(A,f15.10))") " XX=", epr_env%g_so(1, 1), &
153 " XY=", epr_env%g_so(1, 2), " XZ=", epr_env%g_so(1, 3)
154 WRITE (unit_nr, "(3(A,f15.10))") " YX=", epr_env%g_so(2, 1), &
155 " YY=", epr_env%g_so(2, 2), " YZ=", epr_env%g_so(2, 3)
156 WRITE (unit_nr, "(3(A,f15.10))") " ZX=", epr_env%g_so(3, 1), &
157 " ZY=", epr_env%g_so(3, 2), " ZZ=", epr_env%g_so(3, 3)
158
159 WRITE (unit_nr, "(T2,A)") "gmatrix_soo"
160 WRITE (unit_nr, "(3(A,f15.10))") " XX=", epr_env%g_soo(1, 1), &
161 " XY=", epr_env%g_soo(1, 2), " XZ=", epr_env%g_soo(1, 3)
162 WRITE (unit_nr, "(3(A,f15.10))") " YX=", epr_env%g_soo(2, 1), &
163 " YY=", epr_env%g_soo(2, 2), " YZ=", epr_env%g_soo(2, 3)
164 WRITE (unit_nr, "(3(A,f15.10))") " ZX=", epr_env%g_soo(3, 1), &
165 " ZY=", epr_env%g_soo(3, 2), " ZZ=", epr_env%g_soo(3, 3)
166
167 WRITE (unit_nr, "(T2,A)") "gmatrix_total"
168 WRITE (unit_nr, "(3(A,f15.10))") " XX=", epr_env%g_total(1, 1) + epr_env%g_free_factor, &
169 " XY=", epr_env%g_total(1, 2), " XZ=", epr_env%g_total(1, 3)
170 WRITE (unit_nr, "(3(A,f15.10))") " YX=", epr_env%g_total(2, 1), &
171 " YY=", epr_env%g_total(2, 2) + epr_env%g_free_factor, " YZ=", epr_env%g_total(2, 3)
172 WRITE (unit_nr, "(3(A,f15.10))") " ZX=", epr_env%g_total(3, 1), &
173 " ZY=", epr_env%g_total(3, 2), " ZZ=", epr_env%g_total(3, 3) + epr_env%g_free_factor
174
175 DO idir1 = 1, 3
176 DO idir2 = 1, 3
177 g_sym(idir1, idir2) = (epr_env%g_total(idir1, idir2) + &
178 epr_env%g_total(idir2, idir1))/2.0_dp
179 END DO
180 END DO
181
182 WRITE (unit_nr, "(T2,A)") "gtensor_total"
183 WRITE (unit_nr, "(3(A,f15.10))") " XX=", g_sym(1, 1) + epr_env%g_free_factor, &
184 " XY=", g_sym(1, 2), " XZ=", g_sym(1, 3)
185 WRITE (unit_nr, "(3(A,f15.10))") " YX=", g_sym(2, 1), &
186 " YY=", g_sym(2, 2) + epr_env%g_free_factor, " YZ=", g_sym(2, 3)
187 WRITE (unit_nr, "(3(A,f15.10))") " ZX=", g_sym(3, 1), &
188 " ZY=", g_sym(3, 2), " ZZ=", g_sym(3, 3) + epr_env%g_free_factor
189
190 CALL diamat_all(g_sym, eigenv_g)
191 eigenv_g(:) = eigenv_g(:)*1.0e6_dp
192
193 WRITE (unit_nr, "(T2,A)") "delta_g principal values in ppm"
194 WRITE (unit_nr, "(f15.3,3(A,f15.10))") eigenv_g(1), " X=", g_sym(1, 1), &
195 " Y=", g_sym(2, 1), " Z=", g_sym(3, 1)
196 WRITE (unit_nr, "(f15.3,3(A,f15.10))") eigenv_g(2), " X=", g_sym(1, 2), &
197 " Y=", g_sym(2, 2), " Z=", g_sym(3, 2)
198 WRITE (unit_nr, "(f15.3,3(A,f15.10))") eigenv_g(3), " X=", g_sym(1, 3), &
199 " Y=", g_sym(2, 3), " Z=", g_sym(3, 3)
200
201 END IF
202
203 CALL cp_print_key_finished_output(unit_nr, logger, lr_section,&
204 & "EPR%PRINT%G_TENSOR")
205
206 END IF
207
208 END SUBROUTINE epr_g_print
209
210! **************************************************************************************************
211!> \brief Calculate zke part of the g tensor
212!> \param epr_env ...
213!> \param qs_env ...
214!> \par History
215!> 06.2006 created [RD]
216!> \author RD
217! **************************************************************************************************
218 SUBROUTINE epr_g_zke(epr_env, qs_env)
219
220 TYPE(epr_env_type) :: epr_env
221 TYPE(qs_environment_type), POINTER :: qs_env
222
223 INTEGER :: i1, ispin, output_unit
224 REAL(kind=dp) :: epr_g_zke_temp(2)
225 TYPE(cp_logger_type), POINTER :: logger
226 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: kinetic, rho_ao
227 TYPE(dft_control_type), POINTER :: dft_control
228 TYPE(mp_para_env_type), POINTER :: para_env
229 TYPE(qs_rho_type), POINTER :: rho
230 TYPE(section_vals_type), POINTER :: lr_section
231
232 NULLIFY (dft_control, logger, lr_section, rho, kinetic, para_env, rho_ao)
233
234 logger => cp_get_default_logger()
235 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
236
237 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
238 extension=".linresLog")
239
240 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, &
241 kinetic=kinetic, rho=rho, para_env=para_env)
242
243 CALL qs_rho_get(rho, rho_ao=rho_ao)
244
245 DO ispin = 1, dft_control%nspins
246 CALL calculate_ptrace(kinetic(1)%matrix, rho_ao(ispin)%matrix, &
247 ecore=epr_g_zke_temp(ispin))
248 END DO
249
250 epr_env%g_zke = epr_env%g_zke_factor*(epr_g_zke_temp(1) - epr_g_zke_temp(2))
251 DO i1 = 1, 3
252 epr_env%g_total(i1, i1) = epr_env%g_total(i1, i1) + epr_env%g_zke
253 END DO
254
255 IF (output_unit > 0) THEN
256 WRITE (unit=output_unit, fmt="(T2,A,T56,E24.16)") &
257 "epr|ZKE:g_zke", epr_env%g_zke
258 END IF
259
260 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
261 "PRINT%PROGRAM_RUN_INFO")
262
263 END SUBROUTINE epr_g_zke
264
265! **************************************************************************************************
266!> \brief Calculates g_so
267!> \param epr_env ...
268!> \param current_env ...
269!> \param qs_env ...
270!> \param iB ...
271!> \par History
272!> 06.2006 created [RD]
273!> \author RD
274! **************************************************************************************************
275 SUBROUTINE epr_g_so(epr_env, current_env, qs_env, iB)
276
277 TYPE(epr_env_type) :: epr_env
278 TYPE(current_env_type) :: current_env
279 TYPE(qs_environment_type), POINTER :: qs_env
280 INTEGER, INTENT(IN) :: ib
281
282 INTEGER :: aint_precond, ia, iat, iatom, idir1, &
283 idir2, idir3, ikind, ir, ispin, &
284 max_iter, natom, nkind, nspins, &
285 output_unit, precond_kind
286 INTEGER, DIMENSION(2) :: bo
287 INTEGER, DIMENSION(:), POINTER :: atom_list
288 LOGICAL :: gapw, paw_atom, success
289 REAL(dp) :: eps_r, eps_x, hard_radius, temp_so_soft, &
290 vks_ra_idir2, vks_ra_idir3
291 REAL(dp), DIMENSION(3, 3) :: temp_so_gapw
292 REAL(dp), DIMENSION(:, :), POINTER :: g_so, g_total
293 REAL(kind=dp), DIMENSION(3) :: ra
294 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
295 TYPE(cp_logger_type), POINTER :: logger
296 TYPE(dft_control_type), POINTER :: dft_control
297 TYPE(grid_atom_type), POINTER :: grid_atom
298 TYPE(harmonics_atom_type), POINTER :: harmonics
299 TYPE(jrho_atom_type), DIMENSION(:), POINTER :: jrho1_atom_set
300 TYPE(jrho_atom_type), POINTER :: jrho1_atom
301 TYPE(mp_para_env_type), POINTER :: para_env
302 TYPE(nablavks_atom_type), DIMENSION(:), POINTER :: nablavks_atom_set
303 TYPE(nablavks_atom_type), POINTER :: nablavks_atom
304 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
305 TYPE(pw_env_type), POINTER :: pw_env
306 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
307 TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:, :) :: vks_pw_spline
308 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: jrho2_r, jrho3_r, nrho1_r, nrho2_r, &
309 nrho3_r
310 TYPE(pw_spline_precond_type) :: precond
311 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
312 TYPE(qs_rho_p_type), DIMENSION(:), POINTER :: jrho1_set
313 TYPE(qs_rho_p_type), DIMENSION(:, :), POINTER :: nablavks_set
314 TYPE(section_vals_type), POINTER :: interp_section, lr_section
315
316 NULLIFY (atomic_kind_set, qs_kind_set, atom_list, dft_control, &
317 grid_atom, g_so, g_total, harmonics, interp_section, jrho1_atom_set, &
318 jrho1_set, logger, lr_section, nablavks_atom, nablavks_atom_set, &
319 nablavks_set, para_env, particle_set, jrho2_r, jrho3_r, nrho1_r, nrho2_r, nrho3_r)
320
321 logger => cp_get_default_logger()
322 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
323
324 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
325 extension=".linresLog")
326
327 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, &
328 atomic_kind_set=atomic_kind_set, &
329 qs_kind_set=qs_kind_set, &
330 para_env=para_env, pw_env=pw_env, &
331 particle_set=particle_set)
332
333 CALL get_epr_env(epr_env=epr_env, &
334 nablavks_set=nablavks_set, &
335 nablavks_atom_set=nablavks_atom_set, &
336 g_total=g_total, g_so=g_so)
337
338 CALL get_current_env(current_env=current_env, &
339 jrho1_set=jrho1_set, jrho1_atom_set=jrho1_atom_set)
340
341 gapw = dft_control%qs_control%gapw
342 nkind = SIZE(qs_kind_set, 1)
343 nspins = dft_control%nspins
344
345 DO idir1 = 1, 3
346 CALL set_vecp(idir1, idir2, idir3)
347 ! j_pw x nabla_vks_pw
348 temp_so_soft = 0.0_dp
349 DO ispin = 1, nspins
350 CALL qs_rho_get(jrho1_set(idir2)%rho, rho_r=jrho2_r)
351 CALL qs_rho_get(jrho1_set(idir3)%rho, rho_r=jrho3_r)
352 CALL qs_rho_get(nablavks_set(idir2, ispin)%rho, rho_r=nrho2_r)
353 CALL qs_rho_get(nablavks_set(idir3, ispin)%rho, rho_r=nrho3_r)
354 temp_so_soft = temp_so_soft + (-1.0_dp)**(1 + ispin)*( &
355 pw_integral_ab(jrho2_r(ispin), nrho3_r(1)) - &
356 pw_integral_ab(jrho3_r(ispin), nrho2_r(1)))
357 END DO
358 temp_so_soft = -1.0_dp*epr_env%g_so_factor*temp_so_soft
359 IF (output_unit > 0) THEN
360 WRITE (unit=output_unit, fmt="(T2,A,T18,I1,I1,T56,E24.16)") &
361 "epr|SOX:soft", ib, idir1, temp_so_soft
362 END IF
363 g_so(ib, idir1) = temp_so_soft
364 END DO !idir1
365
366 IF (gapw) THEN
367
368 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
369 ALLOCATE (vks_pw_spline(3, nspins))
370
371 interp_section => section_vals_get_subs_vals(lr_section, &
372 "EPR%INTERPOLATOR")
373 CALL section_vals_val_get(interp_section, "aint_precond", &
374 i_val=aint_precond)
375 CALL section_vals_val_get(interp_section, "precond", i_val=precond_kind)
376 CALL section_vals_val_get(interp_section, "max_iter", i_val=max_iter)
377 CALL section_vals_val_get(interp_section, "eps_r", r_val=eps_r)
378 CALL section_vals_val_get(interp_section, "eps_x", r_val=eps_x)
379
380 DO ispin = 1, nspins
381 DO idir1 = 1, 3
382 CALL auxbas_pw_pool%create_pw(vks_pw_spline(idir1, ispin))
383 ! calculate spline coefficients
384 CALL pw_spline_precond_create(precond, precond_kind=aint_precond, &
385 pool=auxbas_pw_pool, pbc=.true., transpose=.false.)
386 CALL qs_rho_get(nablavks_set(idir1, ispin)%rho, rho_r=nrho1_r)
387 CALL pw_spline_do_precond(precond, nrho1_r(1), &
388 vks_pw_spline(idir1, ispin))
389 CALL pw_spline_precond_set_kind(precond, precond_kind)
390 success = find_coeffs(values=nrho1_r(1), &
391 coeffs=vks_pw_spline(idir1, ispin), linop=spl3_pbc, &
392 preconditioner=precond, pool=auxbas_pw_pool, &
393 eps_r=eps_r, eps_x=eps_x, max_iter=max_iter)
394 cpassert(success)
395 CALL pw_spline_precond_release(precond)
396 END DO ! idir1
397 END DO ! ispin
398
399 temp_so_gapw = 0.0_dp
400
401 DO ikind = 1, nkind
402 NULLIFY (atom_list, grid_atom, harmonics)
403 CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=natom)
404 CALL get_qs_kind(qs_kind_set(ikind), &
405 hard_radius=hard_radius, &
406 grid_atom=grid_atom, &
407 harmonics=harmonics, &
408 paw_atom=paw_atom)
409
410 IF (.NOT. paw_atom) cycle
411
412 ! Distribute the atoms of this kind
413
414 bo = get_limit(natom, para_env%num_pe, para_env%mepos)
415
416 DO iat = 1, natom !bo(1),bo(2)! this partitioning blocks the interpolation
417 ! ! routines (i.e. waiting for parallel sum)
418 iatom = atom_list(iat)
419 NULLIFY (jrho1_atom, nablavks_atom)
420 jrho1_atom => jrho1_atom_set(iatom)
421 nablavks_atom => nablavks_atom_set(iatom)
422 DO idir1 = 1, 3
423 CALL set_vecp(idir1, idir2, idir3)
424 DO ispin = 1, nspins
425 DO ir = 1, grid_atom%nr
426
427 IF (grid_atom%rad(ir) >= hard_radius) cycle
428
429 DO ia = 1, grid_atom%ng_sphere
430
431 ra = particle_set(iatom)%r
432 ra(:) = ra(:) + grid_atom%rad(ir)*harmonics%a(:, ia)
433 vks_ra_idir2 = eval_interp_spl3_pbc(ra, &
434 vks_pw_spline(idir2, ispin))
435 vks_ra_idir3 = eval_interp_spl3_pbc(ra, &
436 vks_pw_spline(idir3, ispin))
437
438 IF (iat .LT. bo(1) .OR. iat .GT. bo(2)) cycle !quick and dirty:
439 ! !here take care of the partition
440
441 ! + sum_A j_loc_h_A x nabla_vks_s_A
442 temp_so_gapw(ib, idir1) = temp_so_gapw(ib, idir1) + &
443 (-1.0_dp)**(1 + ispin)*( &
444 jrho1_atom%jrho_vec_rad_h(idir2, ispin)%r_coef(ir, ia)* &
445 vks_ra_idir3 - &
446 jrho1_atom%jrho_vec_rad_h(idir3, ispin)%r_coef(ir, ia)* &
447 vks_ra_idir2 &
448 )*grid_atom%wr(ir)*grid_atom%wa(ia)
449
450 ! - sum_A j_loc_s_A x nabla_vks_s_A
451 temp_so_gapw(ib, idir1) = temp_so_gapw(ib, idir1) - &
452 (-1.0_dp)**(1 + ispin)*( &
453 jrho1_atom%jrho_vec_rad_s(idir2, ispin)%r_coef(ir, ia)* &
454 vks_ra_idir3 - &
455 jrho1_atom%jrho_vec_rad_s(idir3, ispin)%r_coef(ir, ia)* &
456 vks_ra_idir2 &
457 )*grid_atom%wr(ir)*grid_atom%wa(ia)
458
459 ! + sum_A j_loc_h_A x nabla_vks_loc_h_A
460 temp_so_gapw(ib, idir1) = temp_so_gapw(ib, idir1) + &
461 (-1.0_dp)**(1 + ispin)*( &
462 jrho1_atom%jrho_vec_rad_h(idir2, ispin)%r_coef(ir, ia)* &
463 nablavks_atom%nablavks_vec_rad_h(idir3, ispin)%r_coef(ir, ia) - &
464 jrho1_atom%jrho_vec_rad_h(idir3, ispin)%r_coef(ir, ia)* &
465 nablavks_atom%nablavks_vec_rad_h(idir2, ispin)%r_coef(ir, ia) &
466 )*grid_atom%wr(ir)*grid_atom%wa(ia)
467
468 ! - sum_A j_loc_h_A x nabla_vks_loc_s_A
469 temp_so_gapw(ib, idir1) = temp_so_gapw(ib, idir1) - &
470 (-1.0_dp)**(1 + ispin)*( &
471 jrho1_atom%jrho_vec_rad_h(idir2, ispin)%r_coef(ir, ia)* &
472 nablavks_atom%nablavks_vec_rad_s(idir3, ispin)%r_coef(ir, ia) - &
473 jrho1_atom%jrho_vec_rad_h(idir3, ispin)%r_coef(ir, ia)* &
474 nablavks_atom%nablavks_vec_rad_s(idir2, ispin)%r_coef(ir, ia) &
475 )*grid_atom%wr(ir)*grid_atom%wa(ia)
476
477! ORIGINAL
478! ! + sum_A j_loc_h_A x nabla_vks_loc_h_A
479! temp_so_gapw(iB,idir1) = temp_so_gapw(iB,idir1) + &
480! (-1.0_dp)**(1.0_dp + REAL(ispin,KIND=dp)) * ( &
481! jrho1_atom%jrho_vec_rad_h(idir2,iB,ispin)%r_coef(ir,ia) * &
482! nablavks_atom%nablavks_vec_rad_h(idir3,ispin)%r_coef(ir,ia) - &
483! jrho1_atom%jrho_vec_rad_h(idir3,iB,ispin)%r_coef(ir,ia) * &
484! nablavks_atom%nablavks_vec_rad_h(idir2,ispin)%r_coef(ir,ia) &
485! ) * grid_atom%wr(ir)*grid_atom%wa(ia)
486! ! - sum_A j_loc_s_A x nabla_vks_loc_s_A
487! temp_so_gapw(iB,idir1) = temp_so_gapw(iB,idir1) - &
488! (-1.0_dp)**(1.0_dp + REAL(ispin,KIND=dp)) * ( &
489! jrho1_atom%jrho_vec_rad_s(idir2,iB,ispin)%r_coef(ir,ia) * &
490! nablavks_atom%nablavks_vec_rad_s(idir3,ispin)%r_coef(ir,ia) - &
491! jrho1_atom%jrho_vec_rad_s(idir3,iB,ispin)%r_coef(ir,ia) * &
492! nablavks_atom%nablavks_vec_rad_s(idir2,ispin)%r_coef(ir,ia) &
493! ) * grid_atom%wr(ir)*grid_atom%wa(ia)
494 END DO !ia
495 END DO !ir
496 END DO !ispin
497 END DO !idir1
498 END DO !iat
499 END DO !ikind
500
501 CALL para_env%sum(temp_so_gapw)
502 temp_so_gapw(:, :) = -1.0_dp*epr_env%g_so_factor_gapw*temp_so_gapw(:, :)
503
504 IF (output_unit > 0) THEN
505 DO idir1 = 1, 3
506 WRITE (unit=output_unit, fmt="(T2,A,T18,I1,I1,T56,E24.16)") &
507 "epr|SOX:gapw", ib, idir1, temp_so_gapw(ib, idir1)
508 END DO
509 END IF
510
511 g_so(ib, :) = g_so(ib, :) + temp_so_gapw(ib, :)
512
513 DO ispin = 1, nspins
514 DO idir1 = 1, 3
515 CALL auxbas_pw_pool%give_back_pw(vks_pw_spline(idir1, ispin))
516 END DO
517 END DO
518 DEALLOCATE (vks_pw_spline)
519
520 END IF ! gapw
521
522 g_total(ib, :) = g_total(ib, :) + g_so(ib, :)
523
524 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
525 "PRINT%PROGRAM_RUN_INFO")
526
527 END SUBROUTINE epr_g_so
528
529! **************************************************************************************************
530!> \brief Calculates g_soo (soft part only for now)
531!> \param epr_env ...
532!> \param current_env ...
533!> \param qs_env ...
534!> \param iB ...
535!> \par History
536!> 06.2006 created [RD]
537!> \author RD
538! **************************************************************************************************
539 SUBROUTINE epr_g_soo(epr_env, current_env, qs_env, iB)
540
541 TYPE(epr_env_type) :: epr_env
542 TYPE(current_env_type) :: current_env
543 TYPE(qs_environment_type), POINTER :: qs_env
544 INTEGER, INTENT(IN) :: ib
545
546 INTEGER :: aint_precond, ia, iat, iatom, idir1, &
547 ikind, ir, iso, ispin, max_iter, &
548 natom, nkind, nspins, output_unit, &
549 precond_kind
550 INTEGER, DIMENSION(2) :: bo
551 INTEGER, DIMENSION(:), POINTER :: atom_list
552 LOGICAL :: gapw, paw_atom, soo_rho_hard, success
553 REAL(dp) :: bind_ra_idir1, chi_tensor(3, 3, 2), &
554 eps_r, eps_x, hard_radius, rho_spin, &
555 temp_soo_soft
556 REAL(dp), DIMENSION(3, 3) :: temp_soo_gapw
557 REAL(dp), DIMENSION(:, :), POINTER :: g_soo, g_total
558 REAL(kind=dp), DIMENSION(3) :: ra
559 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
560 TYPE(cp_logger_type), POINTER :: logger
561 TYPE(dft_control_type), POINTER :: dft_control
562 TYPE(grid_atom_type), POINTER :: grid_atom
563 TYPE(harmonics_atom_type), POINTER :: harmonics
564 TYPE(mp_para_env_type), POINTER :: para_env
565 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
566 TYPE(pw_env_type), POINTER :: pw_env
567 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
568 TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:, :) :: bind_pw_spline
569 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: brho1_r, rho_r
570 TYPE(pw_spline_precond_type) :: precond
571 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
572 TYPE(qs_rho_p_type), DIMENSION(:, :), POINTER :: bind_set
573 TYPE(qs_rho_type), POINTER :: rho
574 TYPE(rho_atom_coeff), DIMENSION(:), POINTER :: rho_rad_h, rho_rad_s
575 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
576 TYPE(rho_atom_type), POINTER :: rho_atom
577 TYPE(section_vals_type), POINTER :: g_section, interp_section, lr_section
578
579 NULLIFY (atomic_kind_set, qs_kind_set, atom_list, bind_set, dft_control, &
580 grid_atom, g_section, g_soo, g_total, harmonics, interp_section, &
581 logger, lr_section, para_env, particle_set, rho, rho_atom, &
582 rho_atom_set, rho_r, brho1_r)
583
584 logger => cp_get_default_logger()
585 lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
586
587 output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
588 extension=".linresLog")
589
590 g_section => section_vals_get_subs_vals(lr_section, &
591 "EPR%PRINT%G_TENSOR")
592
593 CALL section_vals_val_get(g_section, "soo_rho_hard", l_val=soo_rho_hard)
594
595 CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
596 dft_control=dft_control, para_env=para_env, particle_set=particle_set, &
597 pw_env=pw_env, rho=rho, rho_atom_set=rho_atom_set)
598
599 CALL get_epr_env(epr_env=epr_env, bind_set=bind_set, &
600 g_soo=g_soo, g_total=g_total)
601
602 CALL get_current_env(current_env=current_env, &
603 chi_tensor=chi_tensor)
604 CALL qs_rho_get(rho, rho_r=rho_r)
605
606 gapw = dft_control%qs_control%gapw
607 nkind = SIZE(qs_kind_set, 1)
608 nspins = dft_control%nspins
609
610 DO idir1 = 1, 3
611 temp_soo_soft = 0.0_dp
612 DO ispin = 1, nspins
613 CALL qs_rho_get(bind_set(idir1, ib)%rho, rho_r=brho1_r)
614 temp_soo_soft = temp_soo_soft + (-1.0_dp)**(1 + ispin)* &
615 pw_integral_ab(brho1_r(1), rho_r(ispin))
616 END DO
617 temp_soo_soft = 1.0_dp*epr_env%g_soo_factor*temp_soo_soft
618 IF (output_unit > 0) THEN
619 WRITE (unit=output_unit, fmt="(T2,A,T18,i1,i1,T56,E24.16)") &
620 "epr|SOO:soft", ib, idir1, temp_soo_soft
621 END IF
622 g_soo(ib, idir1) = temp_soo_soft
623 END DO
624
625 DO idir1 = 1, 3
626 temp_soo_soft = 1.0_dp*epr_env%g_soo_chicorr_factor*chi_tensor(idir1, ib, 2)* &
627 (real(dft_control%multiplicity, kind=dp) - 1.0_dp)
628 IF (output_unit > 0) THEN
629 WRITE (unit=output_unit, fmt="(T2,A,T18,i1,i1,T56,E24.16)") &
630 "epr|SOO:soft_g0", ib, idir1, temp_soo_soft
631 END IF
632 g_soo(ib, idir1) = g_soo(ib, idir1) + temp_soo_soft
633 END DO
634
635 IF (gapw .AND. soo_rho_hard) THEN
636
637 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
638 ALLOCATE (bind_pw_spline(3, 3))
639
640 interp_section => section_vals_get_subs_vals(lr_section, &
641 "EPR%INTERPOLATOR")
642 CALL section_vals_val_get(interp_section, "aint_precond", &
643 i_val=aint_precond)
644 CALL section_vals_val_get(interp_section, "precond", i_val=precond_kind)
645 CALL section_vals_val_get(interp_section, "max_iter", i_val=max_iter)
646 CALL section_vals_val_get(interp_section, "eps_r", r_val=eps_r)
647 CALL section_vals_val_get(interp_section, "eps_x", r_val=eps_x)
648
649 DO idir1 = 1, 3
650 CALL auxbas_pw_pool%create_pw(bind_pw_spline(idir1, ib))
651 ! calculate spline coefficients
652 CALL pw_spline_precond_create(precond, precond_kind=aint_precond, &
653 pool=auxbas_pw_pool, pbc=.true., transpose=.false.)
654 CALL qs_rho_get(bind_set(idir1, ib)%rho, rho_r=brho1_r)
655 CALL pw_spline_do_precond(precond, brho1_r(1), &
656 bind_pw_spline(idir1, ib))
657 CALL pw_spline_precond_set_kind(precond, precond_kind)
658 success = find_coeffs(values=brho1_r(1), &
659 coeffs=bind_pw_spline(idir1, ib), linop=spl3_pbc, &
660 preconditioner=precond, pool=auxbas_pw_pool, &
661 eps_r=eps_r, eps_x=eps_x, max_iter=max_iter)
662 cpassert(success)
663 CALL pw_spline_precond_release(precond)
664 END DO ! idir1
665
666 temp_soo_gapw = 0.0_dp
667
668 DO ikind = 1, nkind
669 NULLIFY (atom_list, grid_atom, harmonics)
670 CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=natom)
671 CALL get_qs_kind(qs_kind_set(ikind), &
672 hard_radius=hard_radius, &
673 grid_atom=grid_atom, &
674 harmonics=harmonics, &
675 paw_atom=paw_atom)
676
677 IF (.NOT. paw_atom) cycle
678
679 ! Distribute the atoms of this kind
680
681 bo = get_limit(natom, para_env%num_pe, para_env%mepos)
682
683 DO iat = 1, natom !bo(1),bo(2)! this partitioning blocks the interpolation
684 ! ! routines (i.e. waiting for parallel sum)
685 iatom = atom_list(iat)
686 rho_atom => rho_atom_set(iatom)
687 NULLIFY (rho_rad_h, rho_rad_s)
688 CALL get_rho_atom(rho_atom=rho_atom, rho_rad_h=rho_rad_h, &
689 rho_rad_s=rho_rad_s)
690 DO idir1 = 1, 3
691 DO ispin = 1, nspins
692 DO ir = 1, grid_atom%nr
693
694 IF (grid_atom%rad(ir) >= hard_radius) cycle
695
696 DO ia = 1, grid_atom%ng_sphere
697
698 ra = particle_set(iatom)%r
699 ra(:) = ra(:) + grid_atom%rad(ir)*harmonics%a(:, ia)
700 bind_ra_idir1 = eval_interp_spl3_pbc(ra, &
701 bind_pw_spline(idir1, ib))
702
703 IF (iat .LT. bo(1) .OR. iat .GT. bo(2)) cycle !quick and dirty:
704 ! !here take care of the partition
705
706 rho_spin = 0.0_dp
707
708 DO iso = 1, harmonics%max_iso_not0
709 rho_spin = rho_spin + &
710 (rho_rad_h(ispin)%r_coef(ir, iso) - &
711 rho_rad_s(ispin)%r_coef(ir, iso))* &
712 harmonics%slm(ia, iso)
713 END DO
714
715 temp_soo_gapw(ib, idir1) = temp_soo_gapw(ib, idir1) + &
716 (-1.0_dp)**(1 + ispin)*( &
717 bind_ra_idir1*rho_spin &
718 )*grid_atom%wr(ir)*grid_atom%wa(ia)
719
720 END DO !ia
721 END DO !ir
722 END DO ! ispin
723 END DO !idir1
724 END DO !iat
725 END DO !ikind
726
727 CALL para_env%sum(temp_soo_gapw)
728 temp_soo_gapw(:, :) = 1.0_dp*epr_env%g_soo_factor*temp_soo_gapw(:, :)
729
730 IF (output_unit > 0) THEN
731 DO idir1 = 1, 3
732 WRITE (unit=output_unit, fmt="(T2,A,T18,I1,I1,T56,E24.16)") &
733 "epr|SOO:gapw", ib, idir1, temp_soo_gapw(ib, idir1)
734 END DO
735 END IF
736
737 g_soo(ib, :) = g_soo(ib, :) + temp_soo_gapw(ib, :)
738
739 DO idir1 = 1, 3
740 CALL auxbas_pw_pool%give_back_pw(bind_pw_spline(idir1, ib))
741 END DO
742 DEALLOCATE (bind_pw_spline)
743
744 END IF ! gapw
745
746 g_total(ib, :) = g_total(ib, :) + g_soo(ib, :)
747
748 CALL cp_print_key_finished_output(output_unit, logger, lr_section, &
749 "PRINT%PROGRAM_RUN_INFO")
750
751 END SUBROUTINE epr_g_soo
752
753! **************************************************************************************************
754!> \brief ...
755!> \param epr_env ...
756!> \param current_env ...
757!> \param qs_env ...
758!> \param iB ...
759! **************************************************************************************************
760 SUBROUTINE epr_ind_magnetic_field(epr_env, current_env, qs_env, iB)
761
762 TYPE(epr_env_type) :: epr_env
763 TYPE(current_env_type) :: current_env
764 TYPE(qs_environment_type), POINTER :: qs_env
765 INTEGER, INTENT(IN) :: ib
766
767 CHARACTER(LEN=*), PARAMETER :: routinen = 'epr_ind_magnetic_field'
768
769 INTEGER :: handle, idir, idir2, idir3, iib, iiib, &
770 ispin, natom, nspins
771 LOGICAL :: gapw
772 REAL(dp) :: scale_fac
773 TYPE(cell_type), POINTER :: cell
774 TYPE(dft_control_type), POINTER :: dft_control
775 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
776 TYPE(pw_c1d_gs_type) :: pw_gspace_work
777 TYPE(pw_c1d_gs_type), ALLOCATABLE, DIMENSION(:, :) :: shift_pw_gspace
778 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: jrho1_g
779 TYPE(pw_env_type), POINTER :: pw_env
780 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
781 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
782 TYPE(pw_r3d_rs_type) :: shift_pw_rspace
783 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: epr_rho_r
784 TYPE(realspace_grid_desc_type), POINTER :: auxbas_rs_desc
785
786 CALL timeset(routinen, handle)
787
788 NULLIFY (cell, dft_control, pw_env, auxbas_rs_desc, auxbas_pw_pool, &
789 pw_pools, particle_set, jrho1_g, epr_rho_r)
790
791 CALL get_qs_env(qs_env=qs_env, cell=cell, dft_control=dft_control, &
792 particle_set=particle_set)
793
794 gapw = dft_control%qs_control%gapw
795 natom = SIZE(particle_set, 1)
796 nspins = dft_control%nspins
797
798 CALL get_epr_env(epr_env=epr_env)
799
800 CALL get_current_env(current_env=current_env)
801
802 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
803 CALL pw_env_get(pw_env, auxbas_rs_desc=auxbas_rs_desc, &
804 auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
805 !
806 ! Initialize
807 ! Allocate grids for the calculation of jrho and the shift
808 ALLOCATE (shift_pw_gspace(3, nspins))
809 DO ispin = 1, nspins
810 DO idir = 1, 3
811 CALL auxbas_pw_pool%create_pw(shift_pw_gspace(idir, ispin))
812 CALL pw_zero(shift_pw_gspace(idir, ispin))
813 END DO
814 END DO
815 CALL auxbas_pw_pool%create_pw(shift_pw_rspace)
816 CALL pw_zero(shift_pw_rspace)
817 CALL auxbas_pw_pool%create_pw(pw_gspace_work)
818 CALL pw_zero(pw_gspace_work)
819 !
820 CALL set_vecp(ib, iib, iiib)
821 !
822 DO ispin = 1, nspins
823 !
824 DO idir3 = 1, 3
825 ! set to zero for the calculation of the shift
826 CALL pw_zero(shift_pw_gspace(idir3, ispin))
827 END DO
828 DO idir = 1, 3
829 CALL qs_rho_get(current_env%jrho1_set(idir)%rho, rho_g=jrho1_g)
830 ! Field gradient
831 ! loop over the Gvec components: x,y,z
832 DO idir2 = 1, 3
833 IF (idir /= idir2) THEN
834 ! in reciprocal space multiply (G_idir2(i)/G(i)^2)J_(idir)(G(i))
835 CALL mult_g_ov_g2_grid(auxbas_pw_pool, jrho1_g(ispin), &
836 pw_gspace_work, idir2, 0.0_dp)
837 !
838 ! scale and add to the correct component of the shift column
839 CALL set_vecp_rev(idir, idir2, idir3)
840 scale_fac = fac_vecp(idir3, idir2, idir)
841 CALL pw_scale(pw_gspace_work, scale_fac)
842 CALL pw_axpy(pw_gspace_work, shift_pw_gspace(idir3, ispin))
843 END IF
844 END DO
845 !
846 END DO ! idir
847 END DO ! ispin
848
849 ! Store the total soft induced magnetic field (corrected for sic)
850 IF (dft_control%nspins == 2) THEN
851 DO idir = 1, 3
852 CALL qs_rho_get(epr_env%bind_set(idir, ib)%rho, rho_r=epr_rho_r)
853 CALL pw_transfer(shift_pw_gspace(idir, 2), epr_rho_r(1))
854 END DO
855 END IF
856 !
857 ! Dellocate grids for the calculation of jrho and the shift
858 CALL auxbas_pw_pool%give_back_pw(pw_gspace_work)
859 DO ispin = 1, dft_control%nspins
860 DO idir = 1, 3
861 CALL auxbas_pw_pool%give_back_pw(shift_pw_gspace(idir, ispin))
862 END DO
863 END DO
864 DEALLOCATE (shift_pw_gspace)
865 CALL auxbas_pw_pool%give_back_pw(shift_pw_rspace)
866 !
867 ! Finalize
868 CALL timestop(handle)
869 !
870 END SUBROUTINE epr_ind_magnetic_field
871
872END MODULE qs_linres_epr_ownutils
873
cell_types::pbc
Definition cell_types.F:92
pw_methods::pw_axpy
Definition pw_methods.F:164
pw_methods::pw_integral_ab
Definition pw_methods.F:221
pw_methods::pw_scale
Definition pw_methods.F:93
pw_methods::pw_transfer
Definition pw_methods.F:303
pw_methods::pw_zero
Definition pw_methods.F:82
qs_core_energies::calculate_ptrace
Definition qs_core_energies.F:60
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
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_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
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
mathlib::diamat_all
subroutine, public diamat_all(a, eigval, dac)
Diagonalize the symmetric n by n matrix a using the LAPACK library. Only the upper triangle of matrix...
Definition mathlib.F:373
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
preconditioner
computes preconditioners, and implements methods to apply them currently used in qs_ot
Definition preconditioner.F:15
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_methods
Definition pw_methods.F:25
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_spline_utils
different utils that are useful to manipulate splines on the regular grid of a pw
Definition pw_spline_utils.F:18
pw_spline_utils::pw_spline_precond_release
subroutine, public pw_spline_precond_release(preconditioner)
releases the preconditioner
Definition pw_spline_utils.F:2581
pw_spline_utils::pw_spline_precond_create
subroutine, public pw_spline_precond_create(preconditioner, precond_kind, pool, pbc, transpose)
...
Definition pw_spline_utils.F:2475
pw_spline_utils::pw_spline_do_precond
subroutine, public pw_spline_do_precond(preconditioner, in_v, out_v)
applies the preconditioner to the system of equations to find the coefficients of the spline
Definition pw_spline_utils.F:2595
pw_spline_utils::pw_spline_precond_set_kind
subroutine, public pw_spline_precond_set_kind(preconditioner, precond_kind, pbc, transpose)
switches the types of precoditioner to use
Definition pw_spline_utils.F:2498
pw_spline_utils::eval_interp_spl3_pbc
real(kind=dp) function, public eval_interp_spl3_pbc(vec, pw)
Evaluates the PBC interpolated Spline (pw) function on the generic input vector (vec)
Definition pw_spline_utils.F:3151
pw_spline_utils::find_coeffs
logical function, public find_coeffs(values, coeffs, linop, preconditioner, pool, eps_r, eps_x, max_iter, sumtype)
solves iteratively (CG) a systmes of linear equations linOp(coeffs)=values (for example those needed ...
Definition pw_spline_utils.F:2649
pw_spline_utils::spl3_pbc
subroutine, public spl3_pbc(pw_in, pw_out)
...
Definition pw_spline_utils.F:3129
pw_types
Definition pw_types.F:24
qs_core_energies
Calculation of the energies concerning the core charge distribution.
Definition qs_core_energies.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, 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, 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)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
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, 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:454
qs_linres_epr_ownutils
Definition qs_linres_epr_ownutils.F:13
qs_linres_epr_ownutils::epr_g_soo
subroutine, public epr_g_soo(epr_env, current_env, qs_env, ib)
Calculates g_soo (soft part only for now)
Definition qs_linres_epr_ownutils.F:540
qs_linres_epr_ownutils::epr_g_so
subroutine, public epr_g_so(epr_env, current_env, qs_env, ib)
Calculates g_so.
Definition qs_linres_epr_ownutils.F:276
qs_linres_epr_ownutils::epr_g_zke
subroutine, public epr_g_zke(epr_env, qs_env)
Calculate zke part of the g tensor.
Definition qs_linres_epr_ownutils.F:219
qs_linres_epr_ownutils::epr_ind_magnetic_field
subroutine, public epr_ind_magnetic_field(epr_env, current_env, qs_env, ib)
...
Definition qs_linres_epr_ownutils.F:761
qs_linres_epr_ownutils::epr_g_print
subroutine, public epr_g_print(epr_env, qs_env)
Prints the g tensor.
Definition qs_linres_epr_ownutils.F:97
qs_linres_nmr_epr_common_utils
given the response wavefunctions obtained by the application of the (rxp), p, and ((dk-dl)xp) operato...
Definition qs_linres_nmr_epr_common_utils.F:17
qs_linres_nmr_epr_common_utils::mult_g_ov_g2_grid
subroutine, public mult_g_ov_g2_grid(pw_pool, rho_gspace, funcg_times_rho, idir, my_chi)
Given the current density on the PW grid in reciprcal space (obtained by FFT), calculate the integral...
Definition qs_linres_nmr_epr_common_utils.F:57
qs_linres_op
Calculate the operators p rxp and D needed in the optimization of the different contribution of the f...
Definition qs_linres_op.F:18
qs_linres_op::set_vecp
subroutine, public set_vecp(i1, i2, i3)
...
Definition qs_linres_op.F:1320
qs_linres_op::fac_vecp
real(dp) function, public fac_vecp(a, b, c)
...
Definition qs_linres_op.F:1271
qs_linres_op::set_vecp_rev
subroutine, public set_vecp_rev(i1, i2, i3)
...
Definition qs_linres_op.F:1344
qs_linres_types
Type definitiona for linear response calculations.
Definition qs_linres_types.F:12
qs_linres_types::get_current_env
subroutine, public get_current_env(current_env, simple_done, simple_converged, full_done, nao, nstates, gauge, list_cubes, statetrueindex, gauge_name, basisfun_center, nbr_center, center_list, centers_set, psi1_p, psi1_rxp, psi1_d, p_psi0, rxp_psi0, jrho1_atom_set, jrho1_set, chi_tensor, chi_tensor_loc, gauge_atom_radius, rs_gauge, use_old_gauge_atom, chi_pbc, psi0_order)
...
Definition qs_linres_types.F:429
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_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
realspace_grid_types
Definition realspace_grid_types.F:18
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:570
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
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_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_pool_types::pw_pool_p_type
to create arrays of pools
Definition pw_pool_types.F:135
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_spline_utils::pw_spline_precond_type
stores information for the preconditioner used to calculate the coeffs of splines
Definition pw_spline_utils.F:107
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_grid_atom::grid_atom_type
Definition qs_grid_atom.F:44
qs_harmonics_atom::harmonics_atom_type
Definition qs_harmonics_atom.F:32
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_linres_types::current_env_type
Definition qs_linres_types.F:94
qs_linres_types::epr_env_type
Definition qs_linres_types.F:194
qs_linres_types::jrho_atom_type
Definition qs_linres_types.F:219
qs_linres_types::nablavks_atom_type
Definition qs_linres_types.F:213
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
realspace_grid_types::realspace_grid_desc_type
Definition realspace_grid_types.F:90