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 Quickstep force driver routine
10 : !> \author MK (12.06.2002)
11 : ! **************************************************************************************************
12 : MODULE qs_force
13 : USE atomic_kind_types, ONLY: atomic_kind_type,&
14 : get_atomic_kind_set
15 : USE cp_control_types, ONLY: dft_control_type
16 : USE cp_dbcsr_api, ONLY: dbcsr_copy,&
17 : dbcsr_p_type,&
18 : dbcsr_set
19 : USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
20 : dbcsr_deallocate_matrix_set
21 : USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
22 : USE cp_log_handling, ONLY: cp_get_default_logger,&
23 : cp_logger_get_default_io_unit,&
24 : cp_logger_type
25 : USE cp_output_handling, ONLY: cp_p_file,&
26 : cp_print_key_finished_output,&
27 : cp_print_key_should_output,&
28 : cp_print_key_unit_nr
29 : USE dft_plus_u, ONLY: plus_u
30 : USE ec_env_types, ONLY: energy_correction_type
31 : USE efield_utils, ONLY: calculate_ecore_efield,&
32 : efield_potential_lengh_gauge
33 : USE energy_corrections, ONLY: energy_correction
34 : USE excited_states, ONLY: excited_state_energy
35 : USE hfx_exx, ONLY: calculate_exx
36 : USE input_constants, ONLY: ri_mp2_laplace,&
37 : ri_mp2_method_gpw,&
38 : ri_rpa_method_gpw
39 : USE input_section_types, ONLY: section_vals_get,&
40 : section_vals_get_subs_vals,&
41 : section_vals_type,&
42 : section_vals_val_get
43 : USE kinds, ONLY: dp
44 : USE lri_environment_types, ONLY: lri_environment_type
45 : USE message_passing, ONLY: mp_para_env_type
46 : USE mp2_cphf, ONLY: update_mp2_forces
47 : USE mulliken, ONLY: mulliken_restraint
48 : USE particle_types, ONLY: particle_type
49 : USE qs_core_energies, ONLY: calculate_ecore_overlap,&
50 : calculate_ecore_self
51 : USE qs_core_hamiltonian, ONLY: build_core_hamiltonian_matrix
52 : USE qs_dftb_dispersion, ONLY: calculate_dftb_dispersion
53 : USE qs_dftb_matrices, ONLY: build_dftb_matrices
54 : USE qs_energy, ONLY: qs_energies
55 : USE qs_energy_types, ONLY: qs_energy_type
56 : USE qs_environment_methods, ONLY: qs_env_rebuild_pw_env
57 : USE qs_environment_types, ONLY: get_qs_env,&
58 : qs_environment_type
59 : USE qs_external_potential, ONLY: external_c_potential,&
60 : external_e_potential
61 : USE qs_force_types, ONLY: allocate_qs_force,&
62 : qs_force_type,&
63 : replicate_qs_force,&
64 : zero_qs_force
65 : USE qs_ks_methods, ONLY: qs_ks_update_qs_env
66 : USE qs_ks_types, ONLY: qs_ks_env_type,&
67 : set_ks_env
68 : USE qs_rho_types, ONLY: qs_rho_get,&
69 : qs_rho_type
70 : USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
71 : USE qs_subsys_types, ONLY: qs_subsys_set,&
72 : qs_subsys_type
73 : USE ri_environment_methods, ONLY: build_ri_matrices
74 : USE rt_propagation_forces, ONLY: calc_c_mat_force,&
75 : rt_admm_force
76 : USE rt_propagation_velocity_gauge, ONLY: velocity_gauge_ks_matrix,&
77 : velocity_gauge_nl_force
78 : USE se_core_core, ONLY: se_core_core_interaction
79 : USE se_core_matrix, ONLY: build_se_core_matrix
80 : USE tblite_interface, ONLY: build_tblite_matrices,&
81 : tb_reference_cli_compare
82 : USE virial_types, ONLY: symmetrize_virial,&
83 : virial_type
84 : USE xtb_matrices, ONLY: build_xtb_matrices
85 : #include "./base/base_uses.f90"
86 :
87 : IMPLICIT NONE
88 :
89 : PRIVATE
90 :
91 : ! *** Global parameters ***
92 :
93 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_force'
94 :
95 : ! *** Public subroutines ***
96 :
97 : PUBLIC :: qs_calc_energy_force
98 :
99 : CONTAINS
100 :
101 : ! **************************************************************************************************
102 : !> \brief ...
103 : !> \param qs_env ...
104 : !> \param calc_force ...
105 : !> \param consistent_energies ...
106 : !> \param linres ...
107 : ! **************************************************************************************************
108 24986 : SUBROUTINE qs_calc_energy_force(qs_env, calc_force, consistent_energies, linres)
109 : TYPE(qs_environment_type), POINTER :: qs_env
110 : LOGICAL :: calc_force, consistent_energies, linres
111 :
112 24986 : qs_env%linres_run = linres
113 24986 : IF (calc_force) THEN
114 11038 : CALL qs_forces(qs_env)
115 : ELSE
116 : CALL qs_energies(qs_env, calc_forces=.FALSE., &
117 13948 : consistent_energies=consistent_energies)
118 : END IF
119 :
120 24985 : END SUBROUTINE qs_calc_energy_force
121 :
122 : ! **************************************************************************************************
123 : !> \brief Calculate the Quickstep forces.
124 : !> \param qs_env ...
125 : !> \date 29.10.2002
126 : !> \author MK
127 : !> \version 1.0
128 : ! **************************************************************************************************
129 11038 : SUBROUTINE qs_forces(qs_env)
130 :
131 : TYPE(qs_environment_type), POINTER :: qs_env
132 :
133 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_forces'
134 :
135 : INTEGER :: after, handle, i, iatom, ic, ikind, &
136 : ispin, iw, natom, nkind, nspin, &
137 : output_unit
138 11038 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of, natom_of_kind
139 : LOGICAL :: do_admm, do_exx, do_gw, do_im_time, &
140 : has_unit_metric, omit_headers, &
141 : perform_ec, reuse_hfx
142 : REAL(dp) :: dummy_real, dummy_real2(2)
143 11038 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
144 : TYPE(cp_logger_type), POINTER :: logger
145 11038 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_w, rho_ao
146 11038 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_w_kp
147 : TYPE(dft_control_type), POINTER :: dft_control
148 : TYPE(energy_correction_type), POINTER :: ec_env
149 : TYPE(lri_environment_type), POINTER :: lri_env
150 : TYPE(mp_para_env_type), POINTER :: para_env
151 11038 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
152 : TYPE(qs_energy_type), POINTER :: energy
153 11038 : TYPE(qs_force_type), DIMENSION(:), POINTER :: force
154 : TYPE(qs_ks_env_type), POINTER :: ks_env
155 : TYPE(qs_rho_type), POINTER :: rho
156 : TYPE(qs_subsys_type), POINTER :: subsys
157 : TYPE(section_vals_type), POINTER :: hfx_sections, print_section
158 : TYPE(virial_type), POINTER :: virial
159 :
160 11038 : CALL timeset(routineN, handle)
161 11038 : NULLIFY (logger)
162 11038 : logger => cp_get_default_logger()
163 :
164 : ! rebuild plane wave environment
165 11038 : CALL qs_env_rebuild_pw_env(qs_env)
166 :
167 : ! zero out the forces in particle set
168 11038 : CALL get_qs_env(qs_env, particle_set=particle_set)
169 11038 : natom = SIZE(particle_set)
170 80487 : DO iatom = 1, natom
171 288834 : particle_set(iatom)%f = 0.0_dp
172 : END DO
173 :
174 : ! get atom mapping
175 11038 : NULLIFY (atomic_kind_set)
176 11038 : CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
177 : CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, &
178 : atom_of_kind=atom_of_kind, &
179 11038 : kind_of=kind_of)
180 :
181 11038 : NULLIFY (force, subsys, dft_control)
182 : CALL get_qs_env(qs_env, &
183 : force=force, &
184 : subsys=subsys, &
185 11038 : dft_control=dft_control)
186 11038 : IF (.NOT. ASSOCIATED(force)) THEN
187 : ! *** Allocate the force data structure ***
188 3262 : nkind = SIZE(atomic_kind_set)
189 3262 : CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, natom_of_kind=natom_of_kind)
190 3262 : CALL allocate_qs_force(force, natom_of_kind)
191 3262 : DEALLOCATE (natom_of_kind)
192 3262 : CALL qs_subsys_set(subsys, force=force)
193 : END IF
194 11038 : CALL zero_qs_force(force)
195 :
196 : ! Check if CDFT potential is needed and save it until forces have been calculated
197 11038 : IF (dft_control%qs_control%cdft) THEN
198 118 : dft_control%qs_control%cdft_control%save_pot = .TRUE.
199 : END IF
200 :
201 : ! recalculate energy and the response vector for the Z-vector linear equation system if calc_force = .true.
202 11038 : CALL qs_energies(qs_env, calc_forces=.TRUE.)
203 :
204 11037 : NULLIFY (para_env)
205 : CALL get_qs_env(qs_env, &
206 11037 : para_env=para_env)
207 :
208 : ! Now we handle some special cases
209 : ! Maybe some of these would be better dealt with in qs_energies?
210 11037 : IF (qs_env%run_rtp) THEN
211 1218 : NULLIFY (matrix_w, matrix_s, ks_env)
212 : CALL get_qs_env(qs_env, &
213 : ks_env=ks_env, &
214 : matrix_w=matrix_w, &
215 1218 : matrix_s=matrix_s)
216 1218 : CALL dbcsr_allocate_matrix_set(matrix_w, dft_control%nspins)
217 2688 : DO ispin = 1, dft_control%nspins
218 1470 : ALLOCATE (matrix_w(ispin)%matrix)
219 : CALL dbcsr_copy(matrix_w(ispin)%matrix, matrix_s(1)%matrix, &
220 1470 : name="W MATRIX")
221 2688 : CALL dbcsr_set(matrix_w(ispin)%matrix, 0.0_dp)
222 : END DO
223 1218 : CALL set_ks_env(ks_env, matrix_w=matrix_w)
224 :
225 1218 : CALL calc_c_mat_force(qs_env)
226 1218 : IF (dft_control%do_admm) CALL rt_admm_force(qs_env)
227 1218 : IF (dft_control%rtp_control%velocity_gauge .AND. dft_control%rtp_control%nl_gauge_transform) &
228 22 : CALL velocity_gauge_nl_force(qs_env, particle_set)
229 : END IF
230 : ! from an eventual Mulliken restraint
231 11037 : IF (dft_control%qs_control%mulliken_restraint) THEN
232 6 : NULLIFY (matrix_w, matrix_s, rho)
233 : CALL get_qs_env(qs_env, &
234 : matrix_w=matrix_w, &
235 : matrix_s=matrix_s, &
236 6 : rho=rho)
237 6 : NULLIFY (rho_ao)
238 6 : CALL qs_rho_get(rho, rho_ao=rho_ao)
239 : CALL mulliken_restraint(dft_control%qs_control%mulliken_restraint_control, &
240 6 : para_env, matrix_s(1)%matrix, rho_ao, w_matrix=matrix_w)
241 : END IF
242 : ! Add non-Pulay contribution of DFT+U to W matrix, since it has also to be
243 : ! digested with overlap matrix derivatives
244 11037 : IF (dft_control%dft_plus_u) THEN
245 76 : NULLIFY (matrix_w_kp)
246 76 : CALL get_qs_env(qs_env, matrix_w_kp=matrix_w_kp)
247 76 : CALL plus_u(qs_env=qs_env, matrix_w=matrix_w_kp)
248 : END IF
249 :
250 : ! Write W Matrix to output (if requested)
251 11037 : CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric)
252 11037 : IF (.NOT. has_unit_metric) THEN
253 8013 : NULLIFY (matrix_w_kp)
254 8013 : CALL get_qs_env(qs_env, matrix_w_kp=matrix_w_kp)
255 8013 : nspin = SIZE(matrix_w_kp, 1)
256 17058 : DO ispin = 1, nspin
257 9045 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
258 8013 : qs_env%input, "DFT%PRINT%AO_MATRICES/W_MATRIX"), cp_p_file)) THEN
259 : iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/W_MATRIX", &
260 8 : extension=".Log")
261 8 : CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
262 8 : CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
263 8 : after = MIN(MAX(after, 1), 16)
264 16 : DO ic = 1, SIZE(matrix_w_kp, 2)
265 : CALL cp_dbcsr_write_sparse_matrix(matrix_w_kp(ispin, ic)%matrix, 4, after, qs_env, &
266 16 : para_env, output_unit=iw, omit_headers=omit_headers)
267 : END DO
268 : CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
269 8 : "DFT%PRINT%AO_MATRICES/W_MATRIX")
270 : END IF
271 : END DO
272 : END IF
273 :
274 : ! Check if energy correction should be skipped
275 11037 : perform_ec = .FALSE.
276 11037 : IF (qs_env%energy_correction) THEN
277 494 : CALL get_qs_env(qs_env, ec_env=ec_env)
278 494 : IF (.NOT. ec_env%do_skip) perform_ec = .TRUE.
279 : END IF
280 :
281 : ! Compute core forces (also overwrites matrix_w)
282 11037 : IF (dft_control%qs_control%semi_empirical) THEN
283 : CALL build_se_core_matrix(qs_env=qs_env, para_env=para_env, &
284 3024 : calculate_forces=.TRUE.)
285 3024 : CALL se_core_core_interaction(qs_env, para_env, calculate_forces=.TRUE.)
286 8013 : ELSEIF (dft_control%qs_control%dftb) THEN
287 : CALL build_dftb_matrices(qs_env=qs_env, para_env=para_env, &
288 744 : calculate_forces=.TRUE.)
289 : CALL calculate_dftb_dispersion(qs_env=qs_env, para_env=para_env, &
290 744 : calculate_forces=.TRUE.)
291 7269 : ELSEIF (dft_control%qs_control%xtb) THEN
292 600 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
293 54 : CALL build_tblite_matrices(qs_env=qs_env, calculate_forces=.TRUE.)
294 : ELSE
295 546 : CALL build_xtb_matrices(qs_env=qs_env, calculate_forces=.TRUE.)
296 : END IF
297 6669 : ELSEIF (perform_ec) THEN
298 : ! Calculates core and grid based forces
299 494 : CALL energy_correction(qs_env, ec_init=.FALSE., calculate_forces=.TRUE.)
300 : ELSE
301 : ! Dispersion energy and forces are calculated in qs_energy?
302 6175 : CALL build_core_hamiltonian_matrix(qs_env=qs_env, calculate_forces=.TRUE.)
303 : ! The above line reset the core H, which should be re-updated in case a TD field is applied:
304 6175 : IF (qs_env%run_rtp) THEN
305 814 : IF (dft_control%apply_efield_field) &
306 160 : CALL efield_potential_lengh_gauge(qs_env)
307 814 : IF (dft_control%rtp_control%velocity_gauge) &
308 22 : CALL velocity_gauge_ks_matrix(qs_env, subtract_nl_term=.FALSE.)
309 :
310 : END IF
311 6175 : CALL calculate_ecore_self(qs_env)
312 6175 : CALL calculate_ecore_overlap(qs_env, para_env, calculate_forces=.TRUE.)
313 6175 : CALL calculate_ecore_efield(qs_env, calculate_forces=.TRUE.)
314 : !swap external_e_potential before external_c_potential, to ensure
315 : !that external potential on grid is loaded before calculating energy of cores
316 6175 : CALL external_e_potential(qs_env)
317 6175 : IF (.NOT. dft_control%qs_control%gapw) THEN
318 5591 : CALL external_c_potential(qs_env, calculate_forces=.TRUE.)
319 : END IF
320 : ! RIGPW matrices
321 6175 : IF (dft_control%qs_control%rigpw) THEN
322 2 : CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
323 2 : CALL build_ri_matrices(lri_env, qs_env, calculate_forces=.TRUE.)
324 : END IF
325 : END IF
326 :
327 : ! MP2 Code
328 11037 : IF (ASSOCIATED(qs_env%mp2_env)) THEN
329 322 : NULLIFY (energy)
330 322 : CALL get_qs_env(qs_env, energy=energy)
331 322 : CALL qs_scf_compute_properties(qs_env, wf_type='MP2 ', do_mp2=.TRUE.)
332 322 : CALL qs_ks_update_qs_env(qs_env, just_energy=.TRUE.)
333 322 : energy%total = energy%total + energy%mp2
334 :
335 : IF ((qs_env%mp2_env%method == ri_mp2_method_gpw .OR. qs_env%mp2_env%method == ri_mp2_laplace .OR. &
336 : qs_env%mp2_env%method == ri_rpa_method_gpw) &
337 322 : .AND. .NOT. qs_env%mp2_env%do_im_time) THEN
338 272 : CALL update_mp2_forces(qs_env)
339 : END IF
340 :
341 : !RPA EXX energy and forces
342 322 : IF (qs_env%mp2_env%method == ri_rpa_method_gpw) THEN
343 : do_exx = .FALSE.
344 52 : hfx_sections => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
345 52 : CALL section_vals_get(hfx_sections, explicit=do_exx)
346 52 : IF (do_exx) THEN
347 26 : do_gw = qs_env%mp2_env%ri_rpa%do_ri_g0w0
348 26 : do_admm = qs_env%mp2_env%ri_rpa%do_admm
349 26 : reuse_hfx = qs_env%mp2_env%ri_rpa%reuse_hfx
350 26 : do_im_time = qs_env%mp2_env%do_im_time
351 26 : output_unit = cp_logger_get_default_io_unit()
352 26 : dummy_real = 0.0_dp
353 :
354 : CALL calculate_exx(qs_env=qs_env, &
355 : unit_nr=output_unit, &
356 : hfx_sections=hfx_sections, &
357 : x_data=qs_env%mp2_env%ri_rpa%x_data, &
358 : do_gw=do_gw, &
359 : do_admm=do_admm, &
360 : calc_forces=.TRUE., &
361 : reuse_hfx=reuse_hfx, &
362 : do_im_time=do_im_time, &
363 : E_ex_from_GW=dummy_real, &
364 : E_admm_from_GW=dummy_real2, &
365 26 : t3=dummy_real)
366 : END IF
367 : END IF
368 10715 : ELSEIF (perform_ec) THEN
369 : ! energy correction forces postponed
370 10221 : ELSEIF (qs_env%harris_method) THEN
371 : ! Harris method forces already done in harris_energy_correction
372 : ELSE
373 : ! Compute grid-based forces
374 10215 : CALL qs_ks_update_qs_env(qs_env, calculate_forces=.TRUE.)
375 : END IF
376 :
377 : ! Excited state forces
378 : ! Solve the response linear equation system for the Z-vector method
379 : ! and calculate remaining terms of the force
380 11037 : CALL excited_state_energy(qs_env, calculate_forces=.TRUE.)
381 :
382 : ! replicate forces (get current pointer)
383 11037 : NULLIFY (force)
384 11037 : CALL get_qs_env(qs_env=qs_env, force=force)
385 11037 : CALL replicate_qs_force(force, para_env)
386 :
387 80482 : DO iatom = 1, natom
388 69445 : ikind = kind_of(iatom)
389 69445 : i = atom_of_kind(iatom)
390 : ! XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
391 : ! the force is - dE/dR, what is called force is actually the gradient
392 : ! Things should have the right name
393 : ! The minus sign below is a hack
394 : ! XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
395 555560 : force(ikind)%other(1:3, i) = -particle_set(iatom)%f(1:3) + force(ikind)%ch_pulay(1:3, i)
396 277780 : force(ikind)%total(1:3, i) = force(ikind)%total(1:3, i) + force(ikind)%other(1:3, i)
397 566597 : particle_set(iatom)%f = -force(ikind)%total(1:3, i)
398 : END DO
399 :
400 11037 : NULLIFY (virial, energy)
401 11037 : CALL get_qs_env(qs_env=qs_env, virial=virial, energy=energy)
402 11037 : IF (virial%pv_availability) THEN
403 990 : CALL para_env%sum(virial%pv_overlap)
404 990 : CALL para_env%sum(virial%pv_ekinetic)
405 990 : CALL para_env%sum(virial%pv_ppl)
406 990 : CALL para_env%sum(virial%pv_ppnl)
407 990 : CALL para_env%sum(virial%pv_ecore_overlap)
408 990 : CALL para_env%sum(virial%pv_ehartree)
409 990 : CALL para_env%sum(virial%pv_exc)
410 990 : CALL para_env%sum(virial%pv_exx)
411 990 : CALL para_env%sum(virial%pv_vdw)
412 990 : CALL para_env%sum(virial%pv_mp2)
413 990 : CALL para_env%sum(virial%pv_nlcc)
414 990 : CALL para_env%sum(virial%pv_gapw)
415 990 : CALL para_env%sum(virial%pv_lrigpw)
416 990 : CALL para_env%sum(virial%pv_virial)
417 990 : CALL symmetrize_virial(virial)
418 : ! Add the volume terms of the virial
419 990 : IF ((.NOT. virial%pv_numer) .AND. &
420 : (.NOT. (dft_control%qs_control%dftb .OR. &
421 : dft_control%qs_control%xtb .OR. &
422 : dft_control%qs_control%semi_empirical))) THEN
423 :
424 : ! Harris energy correction requires volume terms from
425 : ! 1) Harris functional contribution, and
426 : ! 2) Linear Response solver
427 670 : IF (perform_ec) THEN
428 172 : CALL get_qs_env(qs_env, ec_env=ec_env)
429 172 : energy%hartree = ec_env%ehartree
430 172 : energy%exc = ec_env%exc
431 172 : IF (dft_control%do_admm) THEN
432 38 : energy%exc_aux_fit = ec_env%exc_aux_fit
433 : END IF
434 : END IF
435 2680 : DO i = 1, 3
436 : virial%pv_ehartree(i, i) = virial%pv_ehartree(i, i) &
437 2010 : - 2.0_dp*(energy%hartree + energy%sccs_pol)
438 : virial%pv_virial(i, i) = virial%pv_virial(i, i) - energy%exc &
439 2010 : - 2.0_dp*(energy%hartree + energy%sccs_pol)
440 2010 : virial%pv_exc(i, i) = virial%pv_exc(i, i) - energy%exc
441 2680 : IF (dft_control%do_admm) THEN
442 222 : virial%pv_exc(i, i) = virial%pv_exc(i, i) - energy%exc_aux_fit
443 222 : virial%pv_virial(i, i) = virial%pv_virial(i, i) - energy%exc_aux_fit
444 : END IF
445 : ! The factor 2 is a hack. It compensates the plus sign in h_stress/pw_poisson_solve.
446 : ! The sign in pw_poisson_solve is correct for FIST, but not for QS.
447 : ! There should be a more elegant solution to that ...
448 : END DO
449 : END IF
450 : END IF
451 :
452 11037 : IF (dft_control%qs_control%xtb .AND. dft_control%qs_control%xtb_control%do_tblite) THEN
453 54 : CALL tb_reference_cli_compare(qs_env)
454 : END IF
455 :
456 : output_unit = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%DERIVATIVES", &
457 11037 : extension=".Log")
458 11037 : print_section => section_vals_get_subs_vals(qs_env%input, "DFT%PRINT%DERIVATIVES")
459 11037 : IF (dft_control%qs_control%semi_empirical) THEN
460 : CALL write_forces(force, atomic_kind_set, 2, output_unit=output_unit, &
461 3024 : print_section=print_section)
462 8013 : ELSE IF (dft_control%qs_control%dftb) THEN
463 : CALL write_forces(force, atomic_kind_set, 4, output_unit=output_unit, &
464 744 : print_section=print_section)
465 7269 : ELSE IF (dft_control%qs_control%xtb) THEN
466 : CALL write_forces(force, atomic_kind_set, 4, output_unit=output_unit, &
467 600 : print_section=print_section)
468 6669 : ELSE IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
469 : CALL write_forces(force, atomic_kind_set, 1, output_unit=output_unit, &
470 746 : print_section=print_section)
471 : ELSE
472 : CALL write_forces(force, atomic_kind_set, 0, output_unit=output_unit, &
473 5923 : print_section=print_section)
474 : END IF
475 : CALL cp_print_key_finished_output(output_unit, logger, qs_env%input, &
476 11037 : "DFT%PRINT%DERIVATIVES")
477 :
478 : ! deallocate W Matrix:
479 11037 : NULLIFY (ks_env, matrix_w_kp)
480 : CALL get_qs_env(qs_env=qs_env, &
481 : matrix_w_kp=matrix_w_kp, &
482 11037 : ks_env=ks_env)
483 11037 : CALL dbcsr_deallocate_matrix_set(matrix_w_kp)
484 11037 : NULLIFY (matrix_w_kp)
485 11037 : CALL set_ks_env(ks_env, matrix_w_kp=matrix_w_kp)
486 :
487 11037 : DEALLOCATE (atom_of_kind, kind_of)
488 :
489 11037 : CALL timestop(handle)
490 :
491 22075 : END SUBROUTINE qs_forces
492 :
493 : ! **************************************************************************************************
494 : !> \brief Write a Quickstep force data structure to output unit
495 : !> \param qs_force ...
496 : !> \param atomic_kind_set ...
497 : !> \param ftype ...
498 : !> \param output_unit ...
499 : !> \param print_section ...
500 : !> \date 05.06.2002
501 : !> \author MK
502 : !> \version 1.0
503 : ! **************************************************************************************************
504 11037 : SUBROUTINE write_forces(qs_force, atomic_kind_set, ftype, output_unit, &
505 : print_section)
506 :
507 : TYPE(qs_force_type), DIMENSION(:), POINTER :: qs_force
508 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
509 : INTEGER, INTENT(IN) :: ftype, output_unit
510 : TYPE(section_vals_type), POINTER :: print_section
511 :
512 : CHARACTER(LEN=13) :: fmtstr5
513 : CHARACTER(LEN=15) :: fmtstr4
514 : CHARACTER(LEN=20) :: fmtstr3
515 : CHARACTER(LEN=35) :: fmtstr2
516 : CHARACTER(LEN=48) :: fmtstr1
517 : INTEGER :: i, iatom, ikind, my_ftype, natom, ndigits
518 11037 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
519 : REAL(KIND=dp), DIMENSION(3) :: grand_total
520 :
521 11037 : IF (output_unit > 0) THEN
522 :
523 181 : IF (.NOT. ASSOCIATED(qs_force)) THEN
524 : CALL cp_abort(__LOCATION__, &
525 : "The qs_force pointer is not associated "// &
526 0 : "and cannot be printed")
527 : END IF
528 :
529 : CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, atom_of_kind=atom_of_kind, &
530 181 : kind_of=kind_of, natom=natom)
531 :
532 : ! Variable precision output of the forces
533 : CALL section_vals_val_get(print_section, "NDIGITS", &
534 181 : i_val=ndigits)
535 :
536 181 : fmtstr1 = "(/,/,T2,A,/,/,T3,A,T11,A,T23,A,T40,A1,2( X,A1))"
537 181 : WRITE (UNIT=fmtstr1(41:42), FMT="(I2)") ndigits + 5
538 :
539 181 : fmtstr2 = "(/,(T2,I5,4X,I4,T18,A,T34,3F . ))"
540 181 : WRITE (UNIT=fmtstr2(32:33), FMT="(I2)") ndigits
541 181 : WRITE (UNIT=fmtstr2(29:30), FMT="(I2)") ndigits + 6
542 :
543 181 : fmtstr3 = "(/,T3,A,T34,3F . )"
544 181 : WRITE (UNIT=fmtstr3(18:19), FMT="(I2)") ndigits
545 181 : WRITE (UNIT=fmtstr3(15:16), FMT="(I2)") ndigits + 6
546 :
547 181 : fmtstr4 = "((T34,3F . ))"
548 181 : WRITE (UNIT=fmtstr4(12:13), FMT="(I2)") ndigits
549 181 : WRITE (UNIT=fmtstr4(9:10), FMT="(I2)") ndigits + 6
550 :
551 : fmtstr5 = "(/T2,A//T3,A)"
552 :
553 : WRITE (UNIT=output_unit, FMT=fmtstr1) &
554 181 : "FORCES [a.u.]", "Atom", "Kind", "Component", "X", "Y", "Z"
555 :
556 181 : grand_total(:) = 0.0_dp
557 :
558 181 : my_ftype = ftype
559 :
560 0 : SELECT CASE (my_ftype)
561 : CASE DEFAULT
562 0 : DO iatom = 1, natom
563 0 : ikind = kind_of(iatom)
564 0 : i = atom_of_kind(iatom)
565 : WRITE (UNIT=output_unit, FMT=fmtstr2) &
566 0 : iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
567 0 : grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
568 : END DO
569 : CASE (0)
570 476 : DO iatom = 1, natom
571 342 : ikind = kind_of(iatom)
572 342 : i = atom_of_kind(iatom)
573 : WRITE (UNIT=output_unit, FMT=fmtstr2) &
574 1368 : iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
575 1368 : iatom, ikind, " overlap_admm", qs_force(ikind)%overlap_admm(1:3, i), &
576 1368 : iatom, ikind, " kinetic", qs_force(ikind)%kinetic(1:3, i), &
577 1368 : iatom, ikind, " gth_ppl", qs_force(ikind)%gth_ppl(1:3, i), &
578 1368 : iatom, ikind, " gth_nlcc", qs_force(ikind)%gth_nlcc(1:3, i), &
579 1368 : iatom, ikind, " gth_ppnl", qs_force(ikind)%gth_ppnl(1:3, i), &
580 1368 : iatom, ikind, " core_overlap", qs_force(ikind)%core_overlap(1:3, i), &
581 1368 : iatom, ikind, " rho_core", qs_force(ikind)%rho_core(1:3, i), &
582 1368 : iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
583 1368 : iatom, ikind, " rho_lri_elec", qs_force(ikind)%rho_lri_elec(1:3, i), &
584 1368 : iatom, ikind, " ch_pulay", qs_force(ikind)%ch_pulay(1:3, i), &
585 1368 : iatom, ikind, " dispersion", qs_force(ikind)%dispersion(1:3, i), &
586 1368 : iatom, ikind, " gCP", qs_force(ikind)%gcp(1:3, i), &
587 1368 : iatom, ikind, " other", qs_force(ikind)%other(1:3, i), &
588 1368 : iatom, ikind, " fock_4c", qs_force(ikind)%fock_4c(1:3, i), &
589 1368 : iatom, ikind, " ehrenfest", qs_force(ikind)%ehrenfest(1:3, i), &
590 1368 : iatom, ikind, " efield", qs_force(ikind)%efield(1:3, i), &
591 1368 : iatom, ikind, " eev", qs_force(ikind)%eev(1:3, i), &
592 1368 : iatom, ikind, " mp2_non_sep", qs_force(ikind)%mp2_non_sep(1:3, i), &
593 1710 : iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
594 1502 : grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
595 : END DO
596 : CASE (1)
597 76 : DO iatom = 1, natom
598 55 : ikind = kind_of(iatom)
599 55 : i = atom_of_kind(iatom)
600 : WRITE (UNIT=output_unit, FMT=fmtstr2) &
601 220 : iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
602 220 : iatom, ikind, " overlap_admm", qs_force(ikind)%overlap_admm(1:3, i), &
603 220 : iatom, ikind, " kinetic", qs_force(ikind)%kinetic(1:3, i), &
604 220 : iatom, ikind, " gth_ppl", qs_force(ikind)%gth_ppl(1:3, i), &
605 220 : iatom, ikind, " gth_nlcc", qs_force(ikind)%gth_nlcc(1:3, i), &
606 220 : iatom, ikind, " gth_ppnl", qs_force(ikind)%gth_ppnl(1:3, i), &
607 220 : iatom, ikind, " all_potential", qs_force(ikind)%all_potential(1:3, i), &
608 220 : iatom, ikind, "cneo_potential", qs_force(ikind)%cneo_potential(1:3, i), &
609 220 : iatom, ikind, " core_overlap", qs_force(ikind)%core_overlap(1:3, i), &
610 220 : iatom, ikind, " rho_core", qs_force(ikind)%rho_core(1:3, i), &
611 220 : iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
612 220 : iatom, ikind, " rho_lri_elec", qs_force(ikind)%rho_lri_elec(1:3, i), &
613 220 : iatom, ikind, " rho_cneo_nuc", qs_force(ikind)%rho_cneo_nuc(1:3, i), &
614 220 : iatom, ikind, " vhxc_atom", qs_force(ikind)%vhxc_atom(1:3, i), &
615 220 : iatom, ikind, " g0s_Vh_elec", qs_force(ikind)%g0s_Vh_elec(1:3, i), &
616 220 : iatom, ikind, " ch_pulay", qs_force(ikind)%ch_pulay(1:3, i), &
617 220 : iatom, ikind, " dispersion", qs_force(ikind)%dispersion(1:3, i), &
618 220 : iatom, ikind, " gCP", qs_force(ikind)%gcp(1:3, i), &
619 220 : iatom, ikind, " fock_4c", qs_force(ikind)%fock_4c(1:3, i), &
620 220 : iatom, ikind, " ehrenfest", qs_force(ikind)%ehrenfest(1:3, i), &
621 220 : iatom, ikind, " efield", qs_force(ikind)%efield(1:3, i), &
622 220 : iatom, ikind, " eev", qs_force(ikind)%eev(1:3, i), &
623 220 : iatom, ikind, " mp2_non_sep", qs_force(ikind)%mp2_non_sep(1:3, i), &
624 275 : iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
625 241 : grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
626 : END DO
627 : CASE (2)
628 75 : DO iatom = 1, natom
629 73 : ikind = kind_of(iatom)
630 73 : i = atom_of_kind(iatom)
631 : WRITE (UNIT=output_unit, FMT=fmtstr2) &
632 292 : iatom, ikind, " all_potential", qs_force(ikind)%all_potential(1:3, i), &
633 292 : iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
634 365 : iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
635 294 : grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
636 : END DO
637 : CASE (3)
638 0 : DO iatom = 1, natom
639 0 : ikind = kind_of(iatom)
640 0 : i = atom_of_kind(iatom)
641 : WRITE (UNIT=output_unit, FMT=fmtstr2) &
642 0 : iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
643 0 : iatom, ikind, "overlap_admm", qs_force(ikind)%overlap_admm(1:3, i), &
644 0 : iatom, ikind, " kinetic", qs_force(ikind)%kinetic(1:3, i), &
645 0 : iatom, ikind, " gth_ppl", qs_force(ikind)%gth_ppl(1:3, i), &
646 0 : iatom, ikind, " gth_nlcc", qs_force(ikind)%gth_nlcc(1:3, i), &
647 0 : iatom, ikind, " gth_ppnl", qs_force(ikind)%gth_ppnl(1:3, i), &
648 0 : iatom, ikind, " core_overlap", qs_force(ikind)%core_overlap(1:3, i), &
649 0 : iatom, ikind, " rho_core", qs_force(ikind)%rho_core(1:3, i), &
650 0 : iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
651 0 : iatom, ikind, " ch_pulay", qs_force(ikind)%ch_pulay(1:3, i), &
652 0 : iatom, ikind, " fock_4c", qs_force(ikind)%fock_4c(1:3, i), &
653 0 : iatom, ikind, " mp2_non_sep", qs_force(ikind)%mp2_non_sep(1:3, i), &
654 0 : iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
655 0 : grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
656 : END DO
657 : CASE (4)
658 188 : DO iatom = 1, natom
659 164 : ikind = kind_of(iatom)
660 164 : i = atom_of_kind(iatom)
661 : WRITE (UNIT=output_unit, FMT=fmtstr2) &
662 656 : iatom, ikind, " all_potential", qs_force(ikind)%all_potential(1:3, i), &
663 656 : iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
664 656 : iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
665 656 : iatom, ikind, " repulsive", qs_force(ikind)%repulsive(1:3, i), &
666 656 : iatom, ikind, " dispersion", qs_force(ikind)%dispersion(1:3, i), &
667 656 : iatom, ikind, " efield", qs_force(ikind)%efield(1:3, i), &
668 656 : iatom, ikind, " ehrenfest", qs_force(ikind)%ehrenfest(1:3, i), &
669 820 : iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
670 680 : grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
671 : END DO
672 : CASE (5)
673 181 : DO iatom = 1, natom
674 0 : ikind = kind_of(iatom)
675 0 : i = atom_of_kind(iatom)
676 : WRITE (UNIT=output_unit, FMT=fmtstr2) &
677 0 : iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
678 0 : iatom, ikind, " kinetic", qs_force(ikind)%kinetic(1:3, i), &
679 0 : iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
680 0 : iatom, ikind, " dispersion", qs_force(ikind)%dispersion(1:3, i), &
681 0 : iatom, ikind, " all potential", qs_force(ikind)%all_potential(1:3, i), &
682 0 : iatom, ikind, " other", qs_force(ikind)%other(1:3, i), &
683 0 : iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
684 0 : grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
685 : END DO
686 : END SELECT
687 :
688 181 : WRITE (UNIT=output_unit, FMT=fmtstr3) "Sum of total", grand_total(1:3)
689 :
690 181 : DEALLOCATE (atom_of_kind)
691 181 : DEALLOCATE (kind_of)
692 :
693 : END IF
694 :
695 11037 : END SUBROUTINE write_forces
696 :
697 : END MODULE qs_force
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