Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Contains the setup for the calculation of properties by linear response
10 : !> by the application of second order density functional perturbation theory.
11 : !> The knowledge of the ground state energy, density and wavefunctions is assumed.
12 : !> Uses the self consistent approach.
13 : !> Properties that can be calculated : none
14 : !> \par History
15 : !> created 06-2005 [MI]
16 : !> \author MI
17 : ! **************************************************************************************************
18 : MODULE qs_linres_module
19 : USE bibliography, ONLY: Ditler2021,&
20 : Ditler2022,&
21 : Weber2009,&
22 : cite_reference
23 : USE cp_control_types, ONLY: dft_control_type
24 : USE cp_dbcsr_api, ONLY: dbcsr_p_type
25 : USE cp_log_handling, ONLY: cp_get_default_logger,&
26 : cp_logger_type
27 : USE cp_output_handling, ONLY: cp_print_key_finished_output,&
28 : cp_print_key_unit_nr
29 : USE force_env_types, ONLY: force_env_get,&
30 : force_env_type,&
31 : use_qmmm,&
32 : use_qs_force
33 : USE input_constants, ONLY: lr_current,&
34 : lr_none,&
35 : ot_precond_full_all,&
36 : ot_precond_full_kinetic,&
37 : ot_precond_full_single,&
38 : ot_precond_full_single_inverse,&
39 : ot_precond_none,&
40 : ot_precond_s_inverse
41 : USE input_section_types, ONLY: section_vals_get,&
42 : section_vals_get_subs_vals,&
43 : section_vals_type,&
44 : section_vals_val_get
45 : USE kinds, ONLY: dp
46 : USE qs_dcdr, ONLY: apt_dR,&
47 : apt_dR_localization,&
48 : dcdr_build_op_dR,&
49 : dcdr_response_dR,&
50 : prepare_per_atom
51 : USE qs_dcdr_utils, ONLY: dcdr_env_cleanup,&
52 : dcdr_env_init,&
53 : dcdr_print
54 : USE qs_density_matrices, ONLY: calculate_density_matrix
55 : USE qs_environment_types, ONLY: get_qs_env,&
56 : qs_environment_type,&
57 : set_qs_env
58 : USE qs_linres_current, ONLY: current_build_chi,&
59 : current_build_current
60 : USE qs_linres_current_utils, ONLY: current_env_cleanup,&
61 : current_env_init,&
62 : current_response
63 : USE qs_linres_epr_nablavks, ONLY: epr_nablavks
64 : USE qs_linres_epr_ownutils, ONLY: epr_g_print,&
65 : epr_g_so,&
66 : epr_g_soo,&
67 : epr_g_zke,&
68 : epr_ind_magnetic_field
69 : USE qs_linres_epr_utils, ONLY: epr_env_cleanup,&
70 : epr_env_init
71 : USE qs_linres_issc_utils, ONLY: issc_env_cleanup,&
72 : issc_env_init,&
73 : issc_issc,&
74 : issc_print,&
75 : issc_response
76 : USE qs_linres_methods, ONLY: linres_localize
77 : USE qs_linres_nmr_shift, ONLY: nmr_shift,&
78 : nmr_shift_print
79 : USE qs_linres_nmr_utils, ONLY: nmr_env_cleanup,&
80 : nmr_env_init
81 : USE qs_linres_op, ONLY: current_operators,&
82 : issc_operators,&
83 : polar_operators,&
84 : polar_operators_local,&
85 : polar_operators_local_wannier
86 : USE qs_linres_polar_utils, ONLY: polar_env_init,&
87 : polar_polar,&
88 : polar_print,&
89 : polar_response
90 : USE qs_linres_types, ONLY: &
91 : current_env_type, dcdr_env_type, epr_env_type, get_polar_env, issc_env_type, &
92 : linres_control_type, nmr_env_type, polar_env_type, vcd_env_type
93 : USE qs_mfp, ONLY: mfp_aat,&
94 : mfp_build_operator_gauge_dependent,&
95 : mfp_build_operator_gauge_independent,&
96 : mfp_response
97 : USE qs_mo_types, ONLY: mo_set_type
98 : USE qs_p_env_methods, ONLY: p_env_create,&
99 : p_env_psi0_changed
100 : USE qs_p_env_types, ONLY: p_env_release,&
101 : qs_p_env_type
102 : USE qs_rho_methods, ONLY: qs_rho_update_rho
103 : USE qs_rho_types, ONLY: qs_rho_get,&
104 : qs_rho_type
105 : USE qs_vcd, ONLY: aat_dV,&
106 : apt_dV,&
107 : prepare_per_atom_vcd,&
108 : vcd_build_op_dV,&
109 : vcd_response_dV
110 : USE qs_vcd_utils, ONLY: vcd_env_cleanup,&
111 : vcd_env_init,&
112 : vcd_print
113 : #include "./base/base_uses.f90"
114 :
115 : IMPLICIT NONE
116 :
117 : PRIVATE
118 : PUBLIC :: linres_calculation, linres_calculation_low
119 :
120 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_linres_module'
121 :
122 : CONTAINS
123 : ! *****************************************************************************
124 : !> \brief Calculates the derivatives of the MO coefficients dC/dV^lambda_beta
125 : !> wrt to nuclear velocities. The derivative is indexed by `beta`, the
126 : !> electric dipole operator by `alpha`.
127 : !> Calculates the APT and AAT in velocity form
128 : !> P^lambda_alpha,beta = d< mu_alpha >/dV^lambda_beta
129 : !> M^lambda_alpha,beta = d< m_alpha >/dV^lambda_beta
130 : !> \param qs_env ...
131 : !> \param p_env ...
132 : !> \author Edward Ditler
133 : ! **************************************************************************************************
134 2 : SUBROUTINE vcd_linres(qs_env, p_env)
135 : TYPE(qs_environment_type), POINTER :: qs_env
136 : TYPE(qs_p_env_type) :: p_env
137 :
138 : INTEGER :: beta, i, latom
139 : LOGICAL :: mfp_is_done, mfp_repeat
140 60 : TYPE(vcd_env_type) :: vcd_env
141 :
142 2 : CALL cite_reference(Ditler2022)
143 :
144 : ! We need the position perturbation for the velocity perturbation operator
145 2 : CALL vcd_env_init(vcd_env, qs_env)
146 :
147 2 : mfp_repeat = vcd_env%distributed_origin
148 2 : mfp_is_done = .FALSE.
149 :
150 2 : qs_env%linres_control%linres_restart = .TRUE.
151 :
152 : ! Iterate over the list of atoms for which we want to calculate the APTs/AATs
153 : ! default is all atoms.
154 8 : DO latom = 1, SIZE(vcd_env%dcdr_env%list_of_atoms)
155 6 : vcd_env%dcdr_env%lambda = vcd_env%dcdr_env%list_of_atoms(latom)
156 :
157 6 : CALL prepare_per_atom(vcd_env%dcdr_env, qs_env)
158 6 : CALL prepare_per_atom_vcd(vcd_env, qs_env)
159 :
160 24 : DO beta = 1, 3 ! in every direction
161 :
162 18 : vcd_env%dcdr_env%beta = beta
163 18 : vcd_env%dcdr_env%deltaR(vcd_env%dcdr_env%beta, vcd_env%dcdr_env%lambda) = 1._dp
164 :
165 : ! Since we do the heavy lifting anyways, we might also calculate the length form APTs here
166 18 : CALL dcdr_build_op_dR(vcd_env%dcdr_env, qs_env)
167 18 : CALL dcdr_response_dR(vcd_env%dcdr_env, p_env, qs_env)
168 18 : CALL apt_dR(qs_env, vcd_env%dcdr_env)
169 :
170 : ! And with the position perturbation ready, we can calculate the NVP
171 18 : CALL vcd_build_op_dV(vcd_env, qs_env)
172 18 : CALL vcd_response_dV(vcd_env, p_env, qs_env)
173 :
174 18 : CALL apt_dV(vcd_env, qs_env)
175 18 : CALL aat_dV(vcd_env, qs_env)
176 :
177 24 : IF (vcd_env%do_mfp) THEN
178 : ! Since we came so far, we might as well calculate the MFP AATs
179 : ! If we use a distributed origin we need to compute the MFP response again for each
180 : ! atom, because the reference point changes.
181 0 : IF (.NOT. mfp_is_done .OR. mfp_repeat) THEN
182 0 : DO i = 1, 3
183 0 : IF (vcd_env%origin_dependent_op_mfp) THEN
184 0 : CPWARN("Using the origin dependent MFP operator")
185 0 : CALL mfp_build_operator_gauge_dependent(vcd_env, qs_env, i)
186 : ELSE
187 0 : CALL mfp_build_operator_gauge_independent(vcd_env, qs_env, i)
188 : END IF
189 0 : CALL mfp_response(vcd_env, p_env, qs_env, i)
190 : END DO
191 : mfp_is_done = .TRUE.
192 : END IF
193 :
194 0 : CALL mfp_aat(vcd_env, qs_env)
195 : END IF
196 : END DO ! beta
197 :
198 : vcd_env%dcdr_env%apt_total_dcdr(:, :, vcd_env%dcdr_env%lambda) = &
199 : vcd_env%dcdr_env%apt_el_dcdr(:, :, vcd_env%dcdr_env%lambda) &
200 78 : + vcd_env%dcdr_env%apt_nuc_dcdr(:, :, vcd_env%dcdr_env%lambda)
201 :
202 : vcd_env%apt_total_nvpt(:, :, vcd_env%dcdr_env%lambda) = &
203 78 : vcd_env%apt_el_nvpt(:, :, vcd_env%dcdr_env%lambda) + vcd_env%apt_nuc_nvpt(:, :, vcd_env%dcdr_env%lambda)
204 :
205 8 : IF (vcd_env%do_mfp) THEN
206 0 : vcd_env%aat_atom_mfp(:, :, vcd_env%dcdr_env%lambda) = vcd_env%aat_atom_mfp(:, :, vcd_env%dcdr_env%lambda)*4._dp
207 : END IF
208 :
209 : END DO !lambda
210 :
211 2 : CALL vcd_print(vcd_env, qs_env)
212 2 : CALL vcd_env_cleanup(qs_env, vcd_env)
213 :
214 2 : END SUBROUTINE vcd_linres
215 :
216 : ! **************************************************************************************************
217 : !> \brief Calculates the derivatives of the MO coefficients dC/dR^lambda_beta
218 : !> wrt to nuclear coordinates. The derivative is index by `beta`, the
219 : !> electric dipole operator by `alpha`.
220 : !> Also calculates the APT
221 : !> P^lambda_alpha,beta = d< mu_alpha >/dR^lambda_beta
222 : !> and calculates the sum rules for the APT elements.
223 : !> \param qs_env ...
224 : !> \param p_env ...
225 : ! **************************************************************************************************
226 22 : SUBROUTINE dcdr_linres(qs_env, p_env)
227 : TYPE(qs_environment_type), POINTER :: qs_env
228 : TYPE(qs_p_env_type) :: p_env
229 :
230 : INTEGER :: beta, latom
231 308 : TYPE(dcdr_env_type) :: dcdr_env
232 : TYPE(polar_env_type), POINTER :: polar_env
233 :
234 22 : CALL cite_reference(Ditler2021)
235 22 : CALL dcdr_env_init(dcdr_env, qs_env)
236 :
237 22 : IF (.NOT. dcdr_env%z_matrix_method) THEN
238 :
239 72 : DO latom = 1, SIZE(dcdr_env%list_of_atoms)
240 54 : dcdr_env%lambda = dcdr_env%list_of_atoms(latom)
241 54 : CALL prepare_per_atom(dcdr_env, qs_env)
242 :
243 216 : DO beta = 1, 3 ! in every direction
244 162 : dcdr_env%beta = beta
245 162 : dcdr_env%deltaR(dcdr_env%beta, dcdr_env%lambda) = 1._dp
246 :
247 162 : CALL dcdr_build_op_dR(dcdr_env, qs_env)
248 162 : CALL dcdr_response_dR(dcdr_env, p_env, qs_env)
249 :
250 216 : IF (.NOT. dcdr_env%localized_psi0) THEN
251 126 : CALL apt_dR(qs_env, dcdr_env)
252 : ELSE IF (dcdr_env%localized_psi0) THEN
253 36 : CALL apt_dR_localization(qs_env, dcdr_env)
254 : END IF
255 :
256 : END DO !beta
257 :
258 : dcdr_env%apt_total_dcdr(:, :, dcdr_env%lambda) = &
259 720 : dcdr_env%apt_el_dcdr(:, :, dcdr_env%lambda) + dcdr_env%apt_nuc_dcdr(:, :, dcdr_env%lambda)
260 : END DO !lambda
261 :
262 : ELSE
263 :
264 4 : CALL polar_env_init(qs_env)
265 4 : CALL get_qs_env(qs_env=qs_env, polar_env=polar_env)
266 4 : CALL get_polar_env(polar_env=polar_env)
267 :
268 4 : IF (.NOT. dcdr_env%localized_psi0) THEN
269 4 : CALL polar_operators_local(qs_env)
270 : ELSE
271 0 : CALL polar_operators_local_wannier(qs_env, dcdr_env)
272 : END IF
273 :
274 4 : polar_env%do_periodic = .FALSE.
275 4 : CALL polar_response(p_env, qs_env)
276 :
277 16 : DO latom = 1, SIZE(dcdr_env%list_of_atoms)
278 12 : dcdr_env%lambda = dcdr_env%list_of_atoms(latom)
279 12 : CALL prepare_per_atom(dcdr_env, qs_env)
280 :
281 48 : DO beta = 1, 3 ! in every direction
282 36 : dcdr_env%beta = beta
283 36 : dcdr_env%deltaR(dcdr_env%beta, dcdr_env%lambda) = 1._dp
284 :
285 36 : CALL dcdr_build_op_dR(dcdr_env, qs_env)
286 48 : IF (.NOT. dcdr_env%localized_psi0) THEN
287 36 : CALL apt_dR(qs_env, dcdr_env)
288 : ELSE
289 0 : CALL apt_dR_localization(qs_env, dcdr_env)
290 : END IF
291 : END DO !beta
292 :
293 : dcdr_env%apt_total_dcdr(:, :, dcdr_env%lambda) = &
294 160 : dcdr_env%apt_el_dcdr(:, :, dcdr_env%lambda) + dcdr_env%apt_nuc_dcdr(:, :, dcdr_env%lambda)
295 : END DO !lambda
296 :
297 : END IF
298 :
299 22 : CALL dcdr_print(dcdr_env, qs_env)
300 22 : CALL dcdr_env_cleanup(qs_env, dcdr_env)
301 22 : END SUBROUTINE dcdr_linres
302 :
303 : ! **************************************************************************************************
304 : !> \brief Driver for the linear response calculatios
305 : !> \param force_env ...
306 : !> \par History
307 : !> 06.2005 created [MI]
308 : !> \author MI
309 : ! **************************************************************************************************
310 188 : SUBROUTINE linres_calculation(force_env)
311 :
312 : TYPE(force_env_type), POINTER :: force_env
313 :
314 : CHARACTER(LEN=*), PARAMETER :: routineN = 'linres_calculation'
315 :
316 : INTEGER :: handle
317 : TYPE(qs_environment_type), POINTER :: qs_env
318 :
319 188 : CALL timeset(routineN, handle)
320 :
321 188 : NULLIFY (qs_env)
322 :
323 188 : CPASSERT(ASSOCIATED(force_env))
324 188 : CPASSERT(force_env%ref_count > 0)
325 :
326 370 : SELECT CASE (force_env%in_use)
327 : CASE (use_qs_force)
328 182 : CALL force_env_get(force_env, qs_env=qs_env)
329 : CASE (use_qmmm)
330 6 : qs_env => force_env%qmmm_env%qs_env
331 : CASE DEFAULT
332 188 : CPABORT("Does not recognize this force_env")
333 : END SELECT
334 :
335 188 : qs_env%linres_run = .TRUE.
336 :
337 188 : CALL linres_calculation_low(qs_env)
338 :
339 188 : CALL timestop(handle)
340 :
341 188 : END SUBROUTINE linres_calculation
342 :
343 : ! **************************************************************************************************
344 : !> \brief Linear response can be called as run type or as post scf calculation
345 : !> Initialize the perturbation environment
346 : !> Define which properties is to be calculated
347 : !> Start up the optimization of the response density and wfn
348 : !> \param qs_env ...
349 : !> \par History
350 : !> 06.2005 created [MI]
351 : !> 02.2013 added polarizability section [SL]
352 : !> \author MI
353 : ! **************************************************************************************************
354 27151 : SUBROUTINE linres_calculation_low(qs_env)
355 :
356 : TYPE(qs_environment_type), POINTER :: qs_env
357 :
358 : CHARACTER(LEN=*), PARAMETER :: routineN = 'linres_calculation_low'
359 :
360 : INTEGER :: every_n_step, handle, iounit
361 : LOGICAL :: dcdr_present, do_apt_fd, epr_present, &
362 : issc_present, lr_calculation, &
363 : nmr_present, polar_present, vcd_present
364 : TYPE(cp_logger_type), POINTER :: logger
365 : TYPE(dft_control_type), POINTER :: dft_control
366 : TYPE(linres_control_type), POINTER :: linres_control
367 : TYPE(qs_p_env_type) :: p_env
368 : TYPE(section_vals_type), POINTER :: lr_section, prop_section
369 :
370 27151 : CALL timeset(routineN, handle)
371 :
372 : lr_calculation = .FALSE.
373 : nmr_present = .FALSE.
374 : epr_present = .FALSE.
375 : issc_present = .FALSE.
376 : polar_present = .FALSE.
377 : dcdr_present = .FALSE.
378 : do_apt_fd = .FALSE.
379 :
380 27151 : NULLIFY (dft_control, linres_control, logger, prop_section, lr_section)
381 :
382 27151 : lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
383 27151 : CALL section_vals_get(lr_section, explicit=lr_calculation)
384 :
385 27151 : CALL section_vals_val_get(lr_section, "DCDR%APT_FD", explicit=do_apt_fd)
386 27151 : IF (do_apt_fd) THEN
387 14 : CALL timestop(handle)
388 14 : RETURN
389 : END IF
390 :
391 27137 : logger => cp_get_default_logger()
392 :
393 27137 : CALL section_vals_val_get(lr_section, "EVERY_N_STEP", i_val=every_n_step)
394 :
395 27137 : IF (lr_calculation .AND. MODULO(qs_env%sim_step, every_n_step) == 0) THEN
396 336 : CALL linres_init(lr_section, p_env, qs_env)
397 : iounit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
398 336 : extension=".linresLog")
399 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, &
400 336 : linres_control=linres_control)
401 :
402 : ! The type of perturbation has not been defined yet
403 336 : linres_control%property = lr_none
404 :
405 : ! We do NMR or EPR, then compute the current response
406 336 : prop_section => section_vals_get_subs_vals(lr_section, "NMR")
407 336 : CALL section_vals_get(prop_section, explicit=nmr_present)
408 336 : prop_section => section_vals_get_subs_vals(lr_section, "EPR")
409 336 : CALL section_vals_get(prop_section, explicit=epr_present)
410 :
411 336 : IF (nmr_present .OR. epr_present) THEN
412 : CALL nmr_epr_linres(linres_control, qs_env, p_env, dft_control, &
413 174 : nmr_present, epr_present, iounit)
414 : END IF
415 :
416 : ! We do the indirect spin-spin coupling calculation
417 336 : prop_section => section_vals_get_subs_vals(lr_section, "SPINSPIN")
418 336 : CALL section_vals_get(prop_section, explicit=issc_present)
419 :
420 336 : IF (issc_present) THEN
421 12 : CALL issc_linres(linres_control, qs_env, p_env, dft_control)
422 : END IF
423 :
424 : ! We do the polarizability calculation
425 336 : prop_section => section_vals_get_subs_vals(lr_section, "POLAR")
426 336 : CALL section_vals_get(prop_section, explicit=polar_present)
427 336 : IF (polar_present) THEN
428 126 : CALL polar_linres(qs_env, p_env)
429 : END IF
430 :
431 : ! Nuclear Position Perturbation
432 336 : prop_section => section_vals_get_subs_vals(lr_section, "dcdr")
433 336 : CALL section_vals_get(prop_section, explicit=dcdr_present)
434 :
435 336 : IF (dcdr_present) THEN
436 22 : CALL dcdr_linres(qs_env, p_env)
437 : END IF
438 :
439 : ! VCD
440 336 : prop_section => section_vals_get_subs_vals(lr_section, "VCD")
441 336 : CALL section_vals_get(prop_section, explicit=vcd_present)
442 :
443 336 : IF (vcd_present) THEN
444 2 : CALL vcd_linres(qs_env, p_env)
445 : END IF
446 :
447 : ! Other possible LR calculations can be introduced here
448 :
449 336 : CALL p_env_release(p_env)
450 :
451 336 : IF (iounit > 0) THEN
452 : WRITE (UNIT=iounit, FMT="(/,T2,A,/,T25,A,/,T2,A,/)") &
453 168 : REPEAT("=", 79), &
454 168 : "ENDED LINRES CALCULATION", &
455 336 : REPEAT("=", 79)
456 : END IF
457 : CALL cp_print_key_finished_output(iounit, logger, lr_section, &
458 336 : "PRINT%PROGRAM_RUN_INFO")
459 : END IF
460 :
461 27137 : CALL timestop(handle)
462 :
463 135755 : END SUBROUTINE linres_calculation_low
464 :
465 : ! **************************************************************************************************
466 : !> \brief Initialize some general settings like the p_env
467 : !> Localize the psi0 if required
468 : !> \param lr_section ...
469 : !> \param p_env ...
470 : !> \param qs_env ...
471 : !> \par History
472 : !> 06.2005 created [MI]
473 : !> \author MI
474 : !> \note
475 : !> - The localization should probably be always for all the occupied states
476 : ! **************************************************************************************************
477 2016 : SUBROUTINE linres_init(lr_section, p_env, qs_env)
478 :
479 : TYPE(section_vals_type), POINTER :: lr_section
480 : TYPE(qs_p_env_type), INTENT(OUT) :: p_env
481 : TYPE(qs_environment_type), POINTER :: qs_env
482 :
483 : INTEGER :: iounit, ispin
484 : LOGICAL :: do_it
485 : TYPE(cp_logger_type), POINTER :: logger
486 336 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, rho_ao
487 : TYPE(dft_control_type), POINTER :: dft_control
488 : TYPE(linres_control_type), POINTER :: linres_control
489 336 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
490 : TYPE(qs_rho_type), POINTER :: rho
491 : TYPE(section_vals_type), POINTER :: loc_section
492 :
493 336 : NULLIFY (logger)
494 336 : logger => cp_get_default_logger()
495 : iounit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
496 336 : extension=".linresLog")
497 336 : NULLIFY (dft_control, linres_control, loc_section, rho, mos, matrix_ks, rho_ao)
498 :
499 336 : ALLOCATE (linres_control)
500 336 : CALL set_qs_env(qs_env=qs_env, linres_control=linres_control)
501 : CALL get_qs_env(qs_env=qs_env, &
502 336 : dft_control=dft_control, matrix_ks=matrix_ks, mos=mos, rho=rho)
503 336 : CALL qs_rho_get(rho, rho_ao=rho_ao)
504 :
505 : ! Localized Psi0 are required when the position operator has to be defined (nmr)
506 336 : loc_section => section_vals_get_subs_vals(lr_section, "LOCALIZE")
507 : CALL section_vals_val_get(loc_section, "_SECTION_PARAMETERS_", &
508 336 : l_val=linres_control%localized_psi0)
509 336 : IF (linres_control%localized_psi0) THEN
510 190 : IF (iounit > 0) THEN
511 : WRITE (UNIT=iounit, FMT="(/,T3,A,A)") &
512 95 : "Localization of ground state orbitals", &
513 190 : " before starting linear response calculation"
514 : END IF
515 :
516 190 : CALL linres_localize(qs_env, linres_control, dft_control%nspins)
517 :
518 458 : DO ispin = 1, dft_control%nspins
519 458 : CALL calculate_density_matrix(mos(ispin), rho_ao(ispin)%matrix)
520 : END DO
521 : ! ** update qs_env%rho
522 190 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
523 : END IF
524 :
525 336 : CALL section_vals_val_get(lr_section, "RESTART", l_val=linres_control%linres_restart)
526 336 : CALL section_vals_val_get(lr_section, "MAX_ITER", i_val=linres_control%max_iter)
527 336 : CALL section_vals_val_get(lr_section, "EPS", r_val=linres_control%eps)
528 336 : CALL section_vals_val_get(lr_section, "EPS_FILTER", r_val=linres_control%eps_filter)
529 336 : CALL section_vals_val_get(lr_section, "RESTART_EVERY", i_val=linres_control%restart_every)
530 336 : CALL section_vals_val_get(lr_section, "PRECONDITIONER", i_val=linres_control%preconditioner_type)
531 336 : CALL section_vals_val_get(lr_section, "ENERGY_GAP", r_val=linres_control%energy_gap)
532 :
533 336 : IF (iounit > 0) THEN
534 : WRITE (UNIT=iounit, FMT="(/,T2,A,/,T25,A,/,T2,A,/)") &
535 168 : REPEAT("=", 79), &
536 168 : "START LINRES CALCULATION", &
537 336 : REPEAT("=", 79)
538 :
539 : WRITE (UNIT=iounit, FMT="(T2,A)") &
540 168 : "LINRES| Properties to be calculated:"
541 168 : CALL section_vals_val_get(lr_section, "NMR%_SECTION_PARAMETERS_", l_val=do_it)
542 168 : IF (do_it) WRITE (UNIT=iounit, FMT="(T62,A)") "NMR Chemical Shift"
543 168 : CALL section_vals_val_get(lr_section, "EPR%_SECTION_PARAMETERS_", l_val=do_it)
544 168 : IF (do_it) WRITE (UNIT=iounit, FMT="(T68,A)") "EPR g Tensor"
545 168 : CALL section_vals_val_get(lr_section, "SPINSPIN%_SECTION_PARAMETERS_", l_val=do_it)
546 168 : IF (do_it) WRITE (UNIT=iounit, FMT="(T43,A)") "Indirect spin-spin coupling constants"
547 168 : CALL section_vals_val_get(lr_section, "POLAR%_SECTION_PARAMETERS_", l_val=do_it)
548 168 : IF (do_it) WRITE (UNIT=iounit, FMT="(T57,A)") "Electric Polarizability"
549 :
550 168 : IF (linres_control%localized_psi0) WRITE (UNIT=iounit, FMT="(T2,A,T65,A)") &
551 95 : "LINRES|", " LOCALIZED PSI0"
552 :
553 : WRITE (UNIT=iounit, FMT="(T2,A,T60,A)") &
554 168 : "LINRES| Optimization algorithm", " Conjugate Gradients"
555 :
556 169 : SELECT CASE (linres_control%preconditioner_type)
557 : CASE (ot_precond_none)
558 : WRITE (UNIT=iounit, FMT="(T2,A,T60,A)") &
559 1 : "LINRES| Preconditioner", " NONE"
560 : CASE (ot_precond_full_single)
561 : WRITE (UNIT=iounit, FMT="(T2,A,T60,A)") &
562 2 : "LINRES| Preconditioner", " FULL_SINGLE"
563 : CASE (ot_precond_full_kinetic)
564 : WRITE (UNIT=iounit, FMT="(T2,A,T60,A)") &
565 3 : "LINRES| Preconditioner", " FULL_KINETIC"
566 : CASE (ot_precond_s_inverse)
567 : WRITE (UNIT=iounit, FMT="(T2,A,T60,A)") &
568 12 : "LINRES| Preconditioner", " FULL_S_INVERSE"
569 : CASE (ot_precond_full_single_inverse)
570 : WRITE (UNIT=iounit, FMT="(T2,A,T60,A)") &
571 32 : "LINRES| Preconditioner", " FULL_SINGLE_INVERSE"
572 : CASE (ot_precond_full_all)
573 : WRITE (UNIT=iounit, FMT="(T2,A,T60,A)") &
574 118 : "LINRES| Preconditioner", " FULL_ALL"
575 : CASE DEFAULT
576 168 : CPABORT("Preconditioner NYI")
577 : END SELECT
578 :
579 : WRITE (UNIT=iounit, FMT="(T2,A,T72,ES8.1)") &
580 168 : "LINRES| EPS", linres_control%eps
581 : WRITE (UNIT=iounit, FMT="(T2,A,T72,I8)") &
582 168 : "LINRES| MAX_ITER", linres_control%max_iter
583 : END IF
584 :
585 : !------------------!
586 : ! create the p_env !
587 : !------------------!
588 336 : CALL p_env_create(p_env, qs_env, orthogonal_orbitals=.TRUE., linres_control=linres_control)
589 :
590 : ! update the m_epsilon matrix
591 336 : CALL p_env_psi0_changed(p_env, qs_env)
592 :
593 336 : p_env%new_preconditioner = .TRUE.
594 : CALL cp_print_key_finished_output(iounit, logger, lr_section, &
595 336 : "PRINT%PROGRAM_RUN_INFO")
596 :
597 336 : END SUBROUTINE linres_init
598 :
599 : ! **************************************************************************************************
600 : !> \brief ...
601 : !> \param linres_control ...
602 : !> \param qs_env ...
603 : !> \param p_env ...
604 : !> \param dft_control ...
605 : !> \param nmr_present ...
606 : !> \param epr_present ...
607 : !> \param iounit ...
608 : ! **************************************************************************************************
609 174 : SUBROUTINE nmr_epr_linres(linres_control, qs_env, p_env, dft_control, nmr_present, epr_present, iounit)
610 :
611 : TYPE(linres_control_type), POINTER :: linres_control
612 : TYPE(qs_environment_type), POINTER :: qs_env
613 : TYPE(qs_p_env_type) :: p_env
614 : TYPE(dft_control_type), POINTER :: dft_control
615 : LOGICAL :: nmr_present, epr_present
616 : INTEGER :: iounit
617 :
618 : INTEGER :: iB
619 : LOGICAL :: do_qmmm
620 : TYPE(current_env_type) :: current_env
621 : TYPE(epr_env_type) :: epr_env
622 : TYPE(nmr_env_type) :: nmr_env
623 :
624 174 : linres_control%property = lr_current
625 :
626 174 : CALL cite_reference(Weber2009)
627 :
628 174 : IF (.NOT. linres_control%localized_psi0) THEN
629 : CALL cp_abort(__LOCATION__, &
630 : "Are you sure that you want to calculate the chemical "// &
631 0 : "shift without localized psi0?")
632 : CALL linres_localize(qs_env, linres_control, &
633 0 : dft_control%nspins, centers_only=.TRUE.)
634 : END IF
635 174 : IF (dft_control%nspins /= 2 .AND. epr_present) THEN
636 0 : CPABORT("LSD is needed to perform a g tensor calculation!")
637 : END IF
638 : !
639 : !Initialize the current environment
640 174 : do_qmmm = .FALSE.
641 174 : IF (qs_env%qmmm) do_qmmm = .TRUE.
642 174 : current_env%do_qmmm = do_qmmm
643 : !current_env%prop='nmr'
644 174 : CALL current_env_init(current_env, qs_env)
645 174 : CALL current_operators(current_env, qs_env)
646 174 : CALL current_response(current_env, p_env, qs_env)
647 : !
648 174 : IF (current_env%all_pert_op_done) THEN
649 : !Initialize the nmr environment
650 174 : IF (nmr_present) THEN
651 160 : CALL nmr_env_init(nmr_env, qs_env)
652 : END IF
653 : !
654 : !Initialize the epr environment
655 174 : IF (epr_present) THEN
656 14 : CALL epr_env_init(epr_env, qs_env)
657 14 : CALL epr_g_zke(epr_env, qs_env)
658 14 : CALL epr_nablavks(epr_env, qs_env)
659 : END IF
660 : !
661 : ! Build the rs_gauge if needed
662 : !CALL current_set_gauge(current_env,qs_env)
663 : !
664 : ! Loop over field direction
665 696 : DO iB = 1, 3
666 : !
667 : ! Build current response and succeptibility
668 522 : CALL current_build_current(current_env, qs_env, iB)
669 522 : CALL current_build_chi(current_env, qs_env, iB)
670 : !
671 : ! Compute NMR shift
672 522 : IF (nmr_present) THEN
673 480 : CALL nmr_shift(nmr_env, current_env, qs_env, iB)
674 : END IF
675 : !
676 : ! Compute EPR
677 696 : IF (epr_present) THEN
678 42 : CALL epr_ind_magnetic_field(epr_env, current_env, qs_env, iB)
679 42 : CALL epr_g_so(epr_env, current_env, qs_env, iB)
680 42 : CALL epr_g_soo(epr_env, current_env, qs_env, iB)
681 : END IF
682 : END DO
683 : !
684 : ! Finalized the nmr environment
685 174 : IF (nmr_present) THEN
686 160 : CALL nmr_shift_print(nmr_env, current_env, qs_env)
687 160 : CALL nmr_env_cleanup(nmr_env)
688 : END IF
689 : !
690 : ! Finalized the epr environment
691 174 : IF (epr_present) THEN
692 14 : CALL epr_g_print(epr_env, qs_env)
693 14 : CALL epr_env_cleanup(epr_env)
694 : END IF
695 : !
696 : ELSE
697 0 : IF (iounit > 0) THEN
698 : WRITE (iounit, "(T10,A,/T20,A,/)") &
699 0 : "CURRENT: Not all responses to perturbation operators could be calculated.", &
700 0 : " Hence: NO nmr and NO epr possible."
701 : END IF
702 : END IF
703 : ! Finalized the current environment
704 174 : CALL current_env_cleanup(current_env)
705 :
706 12702 : END SUBROUTINE nmr_epr_linres
707 :
708 : ! **************************************************************************************************
709 : !> \brief ...
710 : !> \param linres_control ...
711 : !> \param qs_env ...
712 : !> \param p_env ...
713 : !> \param dft_control ...
714 : ! **************************************************************************************************
715 12 : SUBROUTINE issc_linres(linres_control, qs_env, p_env, dft_control)
716 :
717 : TYPE(linres_control_type), POINTER :: linres_control
718 : TYPE(qs_environment_type), POINTER :: qs_env
719 : TYPE(qs_p_env_type) :: p_env
720 : TYPE(dft_control_type), POINTER :: dft_control
721 :
722 : INTEGER :: iatom
723 : LOGICAL :: do_qmmm
724 : TYPE(current_env_type) :: current_env
725 : TYPE(issc_env_type) :: issc_env
726 :
727 12 : linres_control%property = lr_current
728 12 : IF (.NOT. linres_control%localized_psi0) THEN
729 : CALL cp_abort(__LOCATION__, &
730 : "Are you sure that you want to calculate the chemical "// &
731 0 : "shift without localized psi0?")
732 : CALL linres_localize(qs_env, linres_control, &
733 0 : dft_control%nspins, centers_only=.TRUE.)
734 : END IF
735 : !
736 : !Initialize the current environment
737 : do_qmmm = .FALSE.
738 : IF (qs_env%qmmm) do_qmmm = .TRUE.
739 12 : current_env%do_qmmm = do_qmmm
740 : !current_env%prop='issc'
741 : !CALL current_env_init(current_env,qs_env)
742 : !CALL current_response(current_env,p_env,qs_env)
743 : !
744 : !Initialize the issc environment
745 12 : CALL issc_env_init(issc_env, qs_env)
746 : !
747 : ! Loop over atoms
748 56 : DO iatom = 1, issc_env%issc_natms
749 44 : CALL issc_operators(issc_env, qs_env, iatom)
750 44 : CALL issc_response(issc_env, p_env, qs_env)
751 56 : CALL issc_issc(issc_env, qs_env, iatom)
752 : END DO
753 : !
754 : ! Finalized the issc environment
755 12 : CALL issc_print(issc_env, qs_env)
756 12 : CALL issc_env_cleanup(issc_env)
757 :
758 888 : END SUBROUTINE issc_linres
759 :
760 : ! **************************************************************************************************
761 : !> \brief ...
762 : !> \param qs_env ...
763 : !> \param p_env ...
764 : !> \par History
765 : !> 06.2018 polar_env integrated into qs_env (MK)
766 : ! **************************************************************************************************
767 126 : SUBROUTINE polar_linres(qs_env, p_env)
768 :
769 : TYPE(qs_environment_type), POINTER :: qs_env
770 : TYPE(qs_p_env_type) :: p_env
771 :
772 126 : CALL polar_env_init(qs_env)
773 126 : CALL polar_operators(qs_env)
774 126 : CALL polar_response(p_env, qs_env)
775 126 : CALL polar_polar(qs_env)
776 126 : CALL polar_print(qs_env)
777 :
778 126 : END SUBROUTINE polar_linres
779 :
780 : END MODULE qs_linres_module
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