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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 2000-2024 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 ! **************************************************************************************************
13 MODULE 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_log_handling, ONLY: cp_get_default_logger,&
19  cp_logger_type
20  USE cp_output_handling, ONLY: cp_p_file,&
21  cp_print_key_finished_output,&
22  cp_print_key_should_output,&
23  cp_print_key_unit_nr
24  USE dbcsr_api, ONLY: dbcsr_p_type
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 
86 CONTAINS
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 
872 END MODULE qs_linres_epr_ownutils
873 
pbc
subroutine pbc(r, r_pbc, s, s_pbc, a, b, c, alpha, beta, gamma, debug, info, pbc0, h, hinv)
...
Definition: dumpdcd.F:1203
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
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: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
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:376
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::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::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::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_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_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_linres_epr_ownutils
Definition: qs_linres_epr_ownutils.F:13
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_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_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_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:1155
qs_linres_op::fac_vecp
real(dp) function, public fac_vecp(a, b, c)
...
Definition: qs_linres_op.F:1106
qs_linres_op::set_vecp_rev
subroutine, public set_vecp_rev(i1, i2, i3)
...
Definition: qs_linres_op.F:1179
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:426
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_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