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 cell_types, ONLY: cell_type
16 : USE cp_control_types, ONLY: dft_control_type
17 : USE cp_dbcsr_api, ONLY: dbcsr_copy,&
18 : dbcsr_p_type,&
19 : dbcsr_set
20 : USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
21 : dbcsr_deallocate_matrix_set
22 : USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
23 : USE cp_log_handling, ONLY: cp_get_default_logger,&
24 : cp_logger_get_default_io_unit,&
25 : cp_logger_type
26 : USE cp_output_handling, ONLY: cp_p_file,&
27 : cp_print_key_finished_output,&
28 : cp_print_key_should_output,&
29 : cp_print_key_unit_nr
30 : USE dft_plus_u, ONLY: plus_u
31 : USE ec_env_types, ONLY: energy_correction_type
32 : USE efield_utils, ONLY: calculate_ecore_efield,&
33 : efield_potential_lengh_gauge
34 : USE energy_corrections, ONLY: energy_correction
35 : USE excited_states, ONLY: excited_state_energy
36 : USE hfx_exx, ONLY: calculate_exx
37 : USE input_constants, ONLY: &
38 : do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, do_method_ofgpw, &
39 : do_method_rigpw, ri_mp2_laplace, ri_mp2_method_gpw, ri_rpa_method_gpw
40 : USE input_section_types, ONLY: section_vals_get,&
41 : section_vals_get_subs_vals,&
42 : section_vals_type,&
43 : section_vals_val_get
44 : USE kinds, ONLY: dp
45 : USE lri_environment_types, ONLY: lri_environment_type
46 : USE message_passing, ONLY: mp_para_env_type
47 : USE mp2_cphf, ONLY: update_mp2_forces
48 : USE mulliken, ONLY: mulliken_restraint
49 : USE particle_types, ONLY: particle_type
50 : USE qs_core_energies, ONLY: calculate_ecore_overlap,&
51 : calculate_ecore_self
52 : USE qs_core_hamiltonian, ONLY: build_core_hamiltonian_matrix
53 : USE qs_dftb_dispersion, ONLY: calculate_dftb_dispersion
54 : USE qs_dftb_matrices, ONLY: build_dftb_matrices
55 : USE qs_energy, ONLY: qs_energies
56 : USE qs_energy_types, ONLY: qs_energy_type
57 : USE qs_environment_methods, ONLY: qs_env_rebuild_pw_env
58 : USE qs_environment_types, ONLY: get_qs_env,&
59 : qs_environment_type
60 : USE qs_external_potential, ONLY: external_c_potential,&
61 : external_e_potential
62 : USE qs_force_types, ONLY: allocate_qs_force,&
63 : qs_force_type,&
64 : replicate_qs_force,&
65 : zero_qs_force
66 : USE qs_ks_methods, ONLY: qs_ks_update_qs_env
67 : USE qs_ks_types, ONLY: qs_ks_env_type,&
68 : set_ks_env
69 : USE qs_rho_types, ONLY: qs_rho_get,&
70 : qs_rho_type
71 : USE qs_scf_post_scf, ONLY: qs_scf_compute_properties
72 : USE qs_subsys_types, ONLY: qs_subsys_set,&
73 : qs_subsys_type
74 : USE ri_environment_methods, ONLY: build_ri_matrices
75 : USE rt_propagation_forces, ONLY: calc_c_mat_force,&
76 : rt_admm_force
77 : USE rt_propagation_velocity_gauge, ONLY: velocity_gauge_ks_matrix,&
78 : velocity_gauge_nl_force
79 : USE se_core_core, ONLY: se_core_core_interaction
80 : USE se_core_matrix, ONLY: build_se_core_matrix
81 : USE tblite_interface, ONLY: build_tblite_matrices,&
82 : tb_reference_cli_compare
83 : USE virial_types, ONLY: project_virial_to_periodic_subspace,&
84 : symmetrize_virial,&
85 : virial_type
86 : USE xtb_matrices, ONLY: build_xtb_matrices
87 : #include "./base/base_uses.f90"
88 :
89 : IMPLICIT NONE
90 :
91 : PRIVATE
92 :
93 : ! *** Global parameters ***
94 :
95 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_force'
96 :
97 : ! *** Public subroutines ***
98 :
99 : PUBLIC :: qs_calc_energy_force
100 :
101 : CONTAINS
102 :
103 : ! **************************************************************************************************
104 : !> \brief ...
105 : !> \param qs_env ...
106 : !> \param calc_force ...
107 : !> \param consistent_energies ...
108 : !> \param linres ...
109 : ! **************************************************************************************************
110 27845 : SUBROUTINE qs_calc_energy_force(qs_env, calc_force, consistent_energies, linres)
111 : TYPE(qs_environment_type), POINTER :: qs_env
112 : LOGICAL :: calc_force, consistent_energies, linres
113 :
114 27845 : qs_env%linres_run = linres
115 27845 : IF (calc_force) THEN
116 11211 : CALL qs_forces(qs_env)
117 : ELSE
118 : CALL qs_energies(qs_env, calc_forces=.FALSE., &
119 16634 : consistent_energies=consistent_energies)
120 : END IF
121 :
122 27845 : END SUBROUTINE qs_calc_energy_force
123 :
124 : ! **************************************************************************************************
125 : !> \brief Calculate the Quickstep forces.
126 : !> \param qs_env ...
127 : !> \date 29.10.2002
128 : !> \author MK
129 : !> \version 1.0
130 : ! **************************************************************************************************
131 11211 : SUBROUTINE qs_forces(qs_env)
132 :
133 : TYPE(qs_environment_type), POINTER :: qs_env
134 :
135 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_forces'
136 :
137 : INTEGER :: after, handle, i, iatom, ic, ikind, &
138 : ispin, iw, natom, nkind, nspin, &
139 : output_unit
140 11211 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of, natom_of_kind
141 : LOGICAL :: do_admm, do_exx, do_gw, do_im_time, &
142 : has_unit_metric, omit_headers, &
143 : perform_ec, reuse_hfx
144 : REAL(dp) :: dummy_real, dummy_real2(2)
145 11211 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
146 : TYPE(cell_type), POINTER :: cell
147 : TYPE(cp_logger_type), POINTER :: logger
148 11211 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_w, rho_ao
149 11211 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_w_kp
150 : TYPE(dft_control_type), POINTER :: dft_control
151 : TYPE(energy_correction_type), POINTER :: ec_env
152 : TYPE(lri_environment_type), POINTER :: lri_env
153 : TYPE(mp_para_env_type), POINTER :: para_env
154 11211 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
155 : TYPE(qs_energy_type), POINTER :: energy
156 11211 : TYPE(qs_force_type), DIMENSION(:), POINTER :: force
157 : TYPE(qs_ks_env_type), POINTER :: ks_env
158 : TYPE(qs_rho_type), POINTER :: rho
159 : TYPE(qs_subsys_type), POINTER :: subsys
160 : TYPE(section_vals_type), POINTER :: hfx_sections, print_section
161 : TYPE(virial_type), POINTER :: virial
162 :
163 11211 : CALL timeset(routineN, handle)
164 11211 : NULLIFY (logger)
165 11211 : logger => cp_get_default_logger()
166 :
167 : ! rebuild plane wave environment
168 11211 : CALL qs_env_rebuild_pw_env(qs_env)
169 :
170 : ! zero out the forces in particle set
171 11211 : CALL get_qs_env(qs_env, particle_set=particle_set)
172 11211 : natom = SIZE(particle_set)
173 81370 : DO iatom = 1, natom
174 291847 : particle_set(iatom)%f = 0.0_dp
175 : END DO
176 :
177 : ! get atom mapping
178 11211 : NULLIFY (atomic_kind_set)
179 11211 : CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
180 : CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, &
181 : atom_of_kind=atom_of_kind, &
182 11211 : kind_of=kind_of)
183 :
184 11211 : NULLIFY (force, subsys, dft_control)
185 : CALL get_qs_env(qs_env, &
186 : force=force, &
187 : subsys=subsys, &
188 11211 : dft_control=dft_control)
189 11211 : IF (.NOT. ASSOCIATED(force)) THEN
190 : ! *** Allocate the force data structure ***
191 3405 : nkind = SIZE(atomic_kind_set)
192 3405 : CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, natom_of_kind=natom_of_kind)
193 3405 : CALL allocate_qs_force(force, natom_of_kind)
194 3405 : DEALLOCATE (natom_of_kind)
195 3405 : CALL qs_subsys_set(subsys, force=force)
196 : END IF
197 11211 : CALL zero_qs_force(force)
198 :
199 : ! Check if CDFT potential is needed and save it until forces have been calculated
200 11211 : IF (dft_control%qs_control%cdft) THEN
201 118 : dft_control%qs_control%cdft_control%save_pot = .TRUE.
202 : END IF
203 :
204 : ! recalculate energy and the response vector for the Z-vector linear equation system if calc_force = .true.
205 11211 : CALL qs_energies(qs_env, calc_forces=.TRUE.)
206 :
207 11211 : NULLIFY (para_env)
208 : CALL get_qs_env(qs_env, &
209 11211 : para_env=para_env)
210 :
211 : ! Now we handle some special cases
212 : ! Maybe some of these would be better dealt with in qs_energies?
213 11211 : IF (qs_env%run_rtp) THEN
214 1218 : NULLIFY (matrix_w, matrix_s, ks_env)
215 : CALL get_qs_env(qs_env, &
216 : ks_env=ks_env, &
217 : matrix_w=matrix_w, &
218 1218 : matrix_s=matrix_s)
219 1218 : CALL dbcsr_allocate_matrix_set(matrix_w, dft_control%nspins)
220 2688 : DO ispin = 1, dft_control%nspins
221 1470 : ALLOCATE (matrix_w(ispin)%matrix)
222 : CALL dbcsr_copy(matrix_w(ispin)%matrix, matrix_s(1)%matrix, &
223 1470 : name="W MATRIX")
224 2688 : CALL dbcsr_set(matrix_w(ispin)%matrix, 0.0_dp)
225 : END DO
226 1218 : CALL set_ks_env(ks_env, matrix_w=matrix_w)
227 :
228 1218 : CALL calc_c_mat_force(qs_env)
229 1218 : IF (dft_control%do_admm) CALL rt_admm_force(qs_env)
230 1218 : IF (dft_control%rtp_control%velocity_gauge .AND. dft_control%rtp_control%nl_gauge_transform) &
231 22 : CALL velocity_gauge_nl_force(qs_env, particle_set)
232 : END IF
233 : ! from an eventual Mulliken restraint
234 11211 : IF (dft_control%qs_control%mulliken_restraint) THEN
235 6 : NULLIFY (matrix_w, matrix_s, rho)
236 : CALL get_qs_env(qs_env, &
237 : matrix_w=matrix_w, &
238 : matrix_s=matrix_s, &
239 6 : rho=rho)
240 6 : NULLIFY (rho_ao)
241 6 : CALL qs_rho_get(rho, rho_ao=rho_ao)
242 : CALL mulliken_restraint(dft_control%qs_control%mulliken_restraint_control, &
243 6 : para_env, matrix_s(1)%matrix, rho_ao, w_matrix=matrix_w)
244 : END IF
245 : ! Add non-Pulay contribution of DFT+U to W matrix, since it has also to be
246 : ! digested with overlap matrix derivatives
247 11211 : IF (dft_control%dft_plus_u) THEN
248 76 : NULLIFY (matrix_w_kp)
249 76 : CALL get_qs_env(qs_env, matrix_w_kp=matrix_w_kp)
250 76 : CALL plus_u(qs_env=qs_env, matrix_w=matrix_w_kp)
251 : END IF
252 :
253 : ! Write W Matrix to output (if requested)
254 11211 : CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric)
255 11211 : IF (.NOT. has_unit_metric) THEN
256 8187 : NULLIFY (matrix_w_kp)
257 8187 : CALL get_qs_env(qs_env, matrix_w_kp=matrix_w_kp)
258 8187 : nspin = SIZE(matrix_w_kp, 1)
259 17448 : DO ispin = 1, nspin
260 9261 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
261 8187 : qs_env%input, "DFT%PRINT%AO_MATRICES/W_MATRIX"), cp_p_file)) THEN
262 : iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/W_MATRIX", &
263 8 : extension=".Log")
264 8 : CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
265 8 : CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
266 8 : after = MIN(MAX(after, 1), 16)
267 16 : DO ic = 1, SIZE(matrix_w_kp, 2)
268 : CALL cp_dbcsr_write_sparse_matrix(matrix_w_kp(ispin, ic)%matrix, 4, after, qs_env, &
269 16 : para_env, output_unit=iw, omit_headers=omit_headers)
270 : END DO
271 : CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
272 8 : "DFT%PRINT%AO_MATRICES/W_MATRIX")
273 : END IF
274 : END DO
275 : END IF
276 :
277 : ! Check if energy correction should be skipped
278 11211 : perform_ec = .FALSE.
279 11211 : IF (qs_env%energy_correction) THEN
280 494 : CALL get_qs_env(qs_env, ec_env=ec_env)
281 494 : IF (.NOT. ec_env%do_skip) perform_ec = .TRUE.
282 : END IF
283 :
284 : ! Compute core forces (also overwrites matrix_w)
285 11211 : IF (dft_control%qs_control%semi_empirical) THEN
286 : CALL build_se_core_matrix(qs_env=qs_env, para_env=para_env, &
287 3024 : calculate_forces=.TRUE.)
288 3024 : CALL se_core_core_interaction(qs_env, para_env, calculate_forces=.TRUE.)
289 8187 : ELSEIF (dft_control%qs_control%dftb) THEN
290 : CALL build_dftb_matrices(qs_env=qs_env, para_env=para_env, &
291 786 : calculate_forces=.TRUE.)
292 : CALL calculate_dftb_dispersion(qs_env=qs_env, para_env=para_env, &
293 786 : calculate_forces=.TRUE.)
294 7401 : ELSEIF (dft_control%qs_control%xtb) THEN
295 708 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
296 114 : CALL build_tblite_matrices(qs_env=qs_env, calculate_forces=.TRUE.)
297 : ELSE
298 594 : CALL build_xtb_matrices(qs_env=qs_env, calculate_forces=.TRUE.)
299 : END IF
300 6693 : ELSEIF (perform_ec) THEN
301 : ! Calculates core and grid based forces
302 494 : CALL energy_correction(qs_env, ec_init=.FALSE., calculate_forces=.TRUE.)
303 : ELSE
304 : ! Dispersion energy and forces are calculated in qs_energy?
305 6199 : CALL build_core_hamiltonian_matrix(qs_env=qs_env, calculate_forces=.TRUE.)
306 : ! The above line reset the core H, which should be re-updated in case a TD field is applied:
307 6199 : IF (qs_env%run_rtp) THEN
308 814 : IF (dft_control%apply_efield_field) &
309 160 : CALL efield_potential_lengh_gauge(qs_env)
310 814 : IF (dft_control%rtp_control%velocity_gauge) &
311 22 : CALL velocity_gauge_ks_matrix(qs_env, subtract_nl_term=.FALSE.)
312 :
313 : END IF
314 6199 : CALL calculate_ecore_self(qs_env)
315 6199 : CALL calculate_ecore_overlap(qs_env, para_env, calculate_forces=.TRUE.)
316 6199 : CALL calculate_ecore_efield(qs_env, calculate_forces=.TRUE.)
317 : !swap external_e_potential before external_c_potential, to ensure
318 : !that external potential on grid is loaded before calculating energy of cores
319 6199 : CALL external_e_potential(qs_env)
320 6199 : IF (.NOT. dft_control%qs_control%gapw) THEN
321 5613 : CALL external_c_potential(qs_env, calculate_forces=.TRUE.)
322 : END IF
323 : ! RIGPW matrices
324 6199 : IF (dft_control%qs_control%rigpw) THEN
325 2 : CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
326 2 : CALL build_ri_matrices(lri_env, qs_env, calculate_forces=.TRUE.)
327 : END IF
328 : END IF
329 :
330 : ! MP2 Code
331 11211 : IF (ASSOCIATED(qs_env%mp2_env)) THEN
332 322 : NULLIFY (energy)
333 322 : CALL get_qs_env(qs_env, energy=energy)
334 322 : CALL qs_scf_compute_properties(qs_env, wf_type='MP2 ', do_mp2=.TRUE.)
335 322 : CALL qs_ks_update_qs_env(qs_env, just_energy=.TRUE.)
336 322 : energy%total = energy%total + energy%mp2
337 :
338 : IF ((qs_env%mp2_env%method == ri_mp2_method_gpw .OR. qs_env%mp2_env%method == ri_mp2_laplace .OR. &
339 : qs_env%mp2_env%method == ri_rpa_method_gpw) &
340 322 : .AND. .NOT. qs_env%mp2_env%do_im_time) THEN
341 272 : CALL update_mp2_forces(qs_env)
342 : END IF
343 :
344 : !RPA EXX energy and forces
345 322 : IF (qs_env%mp2_env%method == ri_rpa_method_gpw) THEN
346 : do_exx = .FALSE.
347 52 : hfx_sections => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
348 52 : CALL section_vals_get(hfx_sections, explicit=do_exx)
349 52 : IF (do_exx) THEN
350 26 : do_gw = qs_env%mp2_env%ri_rpa%do_ri_g0w0
351 26 : do_admm = qs_env%mp2_env%ri_rpa%do_admm
352 26 : reuse_hfx = qs_env%mp2_env%ri_rpa%reuse_hfx
353 26 : do_im_time = qs_env%mp2_env%do_im_time
354 26 : output_unit = cp_logger_get_default_io_unit()
355 26 : dummy_real = 0.0_dp
356 :
357 : CALL calculate_exx(qs_env=qs_env, &
358 : unit_nr=output_unit, &
359 : hfx_sections=hfx_sections, &
360 : x_data=qs_env%mp2_env%ri_rpa%x_data, &
361 : do_gw=do_gw, &
362 : do_admm=do_admm, &
363 : calc_forces=.TRUE., &
364 : reuse_hfx=reuse_hfx, &
365 : do_im_time=do_im_time, &
366 : E_ex_from_GW=dummy_real, &
367 : E_admm_from_GW=dummy_real2, &
368 26 : t3=dummy_real)
369 : END IF
370 : END IF
371 10889 : ELSEIF (perform_ec) THEN
372 : ! energy correction forces postponed
373 10395 : ELSEIF (qs_env%harris_method) THEN
374 : ! Harris method forces already done in harris_energy_correction
375 : ELSE
376 : ! Compute grid-based forces
377 10389 : CALL qs_ks_update_qs_env(qs_env, calculate_forces=.TRUE.)
378 : END IF
379 :
380 : ! Excited state forces
381 : ! Solve the response linear equation system for the Z-vector method
382 : ! and calculate remaining terms of the force
383 11211 : CALL excited_state_energy(qs_env, calculate_forces=.TRUE.)
384 :
385 : ! replicate forces (get current pointer)
386 11211 : NULLIFY (force)
387 11211 : CALL get_qs_env(qs_env=qs_env, force=force)
388 11211 : CALL replicate_qs_force(force, para_env)
389 :
390 81370 : DO iatom = 1, natom
391 70159 : ikind = kind_of(iatom)
392 70159 : i = atom_of_kind(iatom)
393 : ! XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
394 : ! the force is - dE/dR, what is called force is actually the gradient
395 : ! Things should have the right name
396 : ! The minus sign below is a hack
397 : ! XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
398 561272 : force(ikind)%other(1:3, i) = -particle_set(iatom)%f(1:3) + force(ikind)%ch_pulay(1:3, i)
399 280636 : force(ikind)%total(1:3, i) = force(ikind)%total(1:3, i) + force(ikind)%other(1:3, i)
400 572483 : particle_set(iatom)%f = -force(ikind)%total(1:3, i)
401 : END DO
402 :
403 11211 : NULLIFY (cell, virial, energy)
404 11211 : CALL get_qs_env(qs_env=qs_env, cell=cell, virial=virial, energy=energy)
405 11211 : IF (virial%pv_availability) THEN
406 1086 : CALL para_env%sum(virial%pv_overlap)
407 1086 : CALL para_env%sum(virial%pv_ekinetic)
408 1086 : CALL para_env%sum(virial%pv_ppl)
409 1086 : CALL para_env%sum(virial%pv_ppnl)
410 1086 : CALL para_env%sum(virial%pv_ecore_overlap)
411 1086 : CALL para_env%sum(virial%pv_ehartree)
412 1086 : CALL para_env%sum(virial%pv_exc)
413 1086 : CALL para_env%sum(virial%pv_exx)
414 1086 : CALL para_env%sum(virial%pv_vdw)
415 1086 : CALL para_env%sum(virial%pv_mp2)
416 1086 : CALL para_env%sum(virial%pv_nlcc)
417 1086 : CALL para_env%sum(virial%pv_gapw)
418 1086 : CALL para_env%sum(virial%pv_lrigpw)
419 1086 : CALL para_env%sum(virial%pv_virial)
420 1086 : CALL symmetrize_virial(virial)
421 : ! Add the volume terms of the virial
422 1086 : IF ((.NOT. virial%pv_numer) .AND. &
423 : (.NOT. (dft_control%qs_control%dftb .OR. &
424 : dft_control%qs_control%xtb .OR. &
425 : dft_control%qs_control%semi_empirical))) THEN
426 :
427 : ! Harris energy correction requires volume terms from
428 : ! 1) Harris functional contribution, and
429 : ! 2) Linear Response solver
430 642 : IF (perform_ec) THEN
431 172 : CALL get_qs_env(qs_env, ec_env=ec_env)
432 172 : energy%hartree = ec_env%ehartree
433 172 : energy%exc = ec_env%exc
434 172 : IF (dft_control%do_admm) THEN
435 38 : energy%exc_aux_fit = ec_env%exc_aux_fit
436 : END IF
437 : END IF
438 2568 : DO i = 1, 3
439 : virial%pv_ehartree(i, i) = virial%pv_ehartree(i, i) &
440 1926 : - 2.0_dp*(energy%hartree + energy%sccs_pol)
441 : virial%pv_virial(i, i) = virial%pv_virial(i, i) - energy%exc &
442 1926 : - 2.0_dp*(energy%hartree + energy%sccs_pol)
443 1926 : virial%pv_exc(i, i) = virial%pv_exc(i, i) - energy%exc
444 2568 : IF (dft_control%do_admm) THEN
445 222 : virial%pv_exc(i, i) = virial%pv_exc(i, i) - energy%exc_aux_fit
446 222 : virial%pv_virial(i, i) = virial%pv_virial(i, i) - energy%exc_aux_fit
447 : END IF
448 : ! The factor 2 is a hack. It compensates the plus sign in h_stress/pw_poisson_solve.
449 : ! The sign in pw_poisson_solve is correct for FIST, but not for QS.
450 : ! There should be a more elegant solution to that ...
451 : END DO
452 : END IF
453 4344 : IF ((.NOT. virial%pv_numer) .AND. COUNT(cell%perd /= 0) == 2) THEN
454 46 : SELECT CASE (dft_control%qs_control%method_id)
455 : CASE (do_method_gapw, do_method_gapw_xc, do_method_gpw, &
456 : do_method_lrigpw, do_method_ofgpw, do_method_rigpw)
457 30 : CALL project_virial_to_periodic_subspace(virial, cell%perd)
458 : END SELECT
459 : END IF
460 : END IF
461 :
462 11211 : IF (dft_control%qs_control%xtb .AND. dft_control%qs_control%xtb_control%do_tblite) THEN
463 114 : CALL tb_reference_cli_compare(qs_env)
464 : END IF
465 :
466 : output_unit = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%DERIVATIVES", &
467 11211 : extension=".Log")
468 11211 : print_section => section_vals_get_subs_vals(qs_env%input, "DFT%PRINT%DERIVATIVES")
469 11211 : IF (dft_control%qs_control%semi_empirical) THEN
470 : CALL write_forces(force, atomic_kind_set, 2, output_unit=output_unit, &
471 3024 : print_section=print_section)
472 8187 : ELSE IF (dft_control%qs_control%dftb) THEN
473 : CALL write_forces(force, atomic_kind_set, 4, output_unit=output_unit, &
474 786 : print_section=print_section)
475 7401 : ELSE IF (dft_control%qs_control%xtb) THEN
476 : CALL write_forces(force, atomic_kind_set, 4, output_unit=output_unit, &
477 708 : print_section=print_section)
478 6693 : ELSE IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
479 : CALL write_forces(force, atomic_kind_set, 1, output_unit=output_unit, &
480 748 : print_section=print_section)
481 : ELSE
482 : CALL write_forces(force, atomic_kind_set, 0, output_unit=output_unit, &
483 5945 : print_section=print_section)
484 : END IF
485 : CALL cp_print_key_finished_output(output_unit, logger, qs_env%input, &
486 11211 : "DFT%PRINT%DERIVATIVES")
487 :
488 : ! deallocate W Matrix:
489 11211 : NULLIFY (ks_env, matrix_w_kp)
490 : CALL get_qs_env(qs_env=qs_env, &
491 : matrix_w_kp=matrix_w_kp, &
492 11211 : ks_env=ks_env)
493 11211 : CALL dbcsr_deallocate_matrix_set(matrix_w_kp)
494 11211 : NULLIFY (matrix_w_kp)
495 11211 : CALL set_ks_env(ks_env, matrix_w_kp=matrix_w_kp)
496 :
497 11211 : DEALLOCATE (atom_of_kind, kind_of)
498 :
499 11211 : CALL timestop(handle)
500 :
501 22422 : END SUBROUTINE qs_forces
502 :
503 : ! **************************************************************************************************
504 : !> \brief Write a Quickstep force data structure to output unit
505 : !> \param qs_force ...
506 : !> \param atomic_kind_set ...
507 : !> \param ftype ...
508 : !> \param output_unit ...
509 : !> \param print_section ...
510 : !> \date 05.06.2002
511 : !> \author MK
512 : !> \version 1.0
513 : ! **************************************************************************************************
514 11211 : SUBROUTINE write_forces(qs_force, atomic_kind_set, ftype, output_unit, &
515 : print_section)
516 :
517 : TYPE(qs_force_type), DIMENSION(:), POINTER :: qs_force
518 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
519 : INTEGER, INTENT(IN) :: ftype, output_unit
520 : TYPE(section_vals_type), POINTER :: print_section
521 :
522 : CHARACTER(LEN=13) :: fmtstr5
523 : CHARACTER(LEN=15) :: fmtstr4
524 : CHARACTER(LEN=20) :: fmtstr3
525 : CHARACTER(LEN=35) :: fmtstr2
526 : CHARACTER(LEN=48) :: fmtstr1
527 : INTEGER :: i, iatom, ikind, my_ftype, natom, ndigits
528 11211 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
529 : REAL(KIND=dp), DIMENSION(3) :: grand_total
530 :
531 11211 : IF (output_unit > 0) THEN
532 :
533 181 : IF (.NOT. ASSOCIATED(qs_force)) THEN
534 : CALL cp_abort(__LOCATION__, &
535 : "The qs_force pointer is not associated "// &
536 0 : "and cannot be printed")
537 : END IF
538 :
539 : CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, atom_of_kind=atom_of_kind, &
540 181 : kind_of=kind_of, natom=natom)
541 :
542 : ! Variable precision output of the forces
543 : CALL section_vals_val_get(print_section, "NDIGITS", &
544 181 : i_val=ndigits)
545 :
546 181 : fmtstr1 = "(/,/,T2,A,/,/,T3,A,T11,A,T23,A,T40,A1,2( X,A1))"
547 181 : WRITE (UNIT=fmtstr1(41:42), FMT="(I2)") ndigits + 5
548 :
549 181 : fmtstr2 = "(/,(T2,I5,4X,I4,T18,A,T34,3F . ))"
550 181 : WRITE (UNIT=fmtstr2(32:33), FMT="(I2)") ndigits
551 181 : WRITE (UNIT=fmtstr2(29:30), FMT="(I2)") ndigits + 6
552 :
553 181 : fmtstr3 = "(/,T3,A,T34,3F . )"
554 181 : WRITE (UNIT=fmtstr3(18:19), FMT="(I2)") ndigits
555 181 : WRITE (UNIT=fmtstr3(15:16), FMT="(I2)") ndigits + 6
556 :
557 181 : fmtstr4 = "((T34,3F . ))"
558 181 : WRITE (UNIT=fmtstr4(12:13), FMT="(I2)") ndigits
559 181 : WRITE (UNIT=fmtstr4(9:10), FMT="(I2)") ndigits + 6
560 :
561 : fmtstr5 = "(/T2,A//T3,A)"
562 :
563 : WRITE (UNIT=output_unit, FMT=fmtstr1) &
564 181 : "FORCES [a.u.]", "Atom", "Kind", "Component", "X", "Y", "Z"
565 :
566 181 : grand_total(:) = 0.0_dp
567 :
568 181 : my_ftype = ftype
569 :
570 0 : SELECT CASE (my_ftype)
571 : CASE DEFAULT
572 0 : DO iatom = 1, natom
573 0 : ikind = kind_of(iatom)
574 0 : i = atom_of_kind(iatom)
575 : WRITE (UNIT=output_unit, FMT=fmtstr2) &
576 0 : iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
577 0 : grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
578 : END DO
579 : CASE (0)
580 476 : DO iatom = 1, natom
581 342 : ikind = kind_of(iatom)
582 342 : i = atom_of_kind(iatom)
583 : WRITE (UNIT=output_unit, FMT=fmtstr2) &
584 1368 : iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
585 1368 : iatom, ikind, " overlap_admm", qs_force(ikind)%overlap_admm(1:3, i), &
586 1368 : iatom, ikind, " kinetic", qs_force(ikind)%kinetic(1:3, i), &
587 1368 : iatom, ikind, " gth_ppl", qs_force(ikind)%gth_ppl(1:3, i), &
588 1368 : iatom, ikind, " gth_nlcc", qs_force(ikind)%gth_nlcc(1:3, i), &
589 1368 : iatom, ikind, " gth_ppnl", qs_force(ikind)%gth_ppnl(1:3, i), &
590 1368 : iatom, ikind, " core_overlap", qs_force(ikind)%core_overlap(1:3, i), &
591 1368 : iatom, ikind, " rho_core", qs_force(ikind)%rho_core(1:3, i), &
592 1368 : iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
593 1368 : iatom, ikind, " rho_lri_elec", qs_force(ikind)%rho_lri_elec(1:3, i), &
594 1368 : iatom, ikind, " ch_pulay", qs_force(ikind)%ch_pulay(1:3, i), &
595 1368 : iatom, ikind, " dispersion", qs_force(ikind)%dispersion(1:3, i), &
596 1368 : iatom, ikind, " gCP", qs_force(ikind)%gcp(1:3, i), &
597 1368 : iatom, ikind, " other", qs_force(ikind)%other(1:3, i), &
598 1368 : iatom, ikind, " fock_4c", qs_force(ikind)%fock_4c(1:3, i), &
599 1368 : iatom, ikind, " ehrenfest", qs_force(ikind)%ehrenfest(1:3, i), &
600 1368 : iatom, ikind, " efield", qs_force(ikind)%efield(1:3, i), &
601 1368 : iatom, ikind, " eev", qs_force(ikind)%eev(1:3, i), &
602 1368 : iatom, ikind, " mp2_non_sep", qs_force(ikind)%mp2_non_sep(1:3, i), &
603 1710 : iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
604 1502 : grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
605 : END DO
606 : CASE (1)
607 76 : DO iatom = 1, natom
608 55 : ikind = kind_of(iatom)
609 55 : i = atom_of_kind(iatom)
610 : WRITE (UNIT=output_unit, FMT=fmtstr2) &
611 220 : iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
612 220 : iatom, ikind, " overlap_admm", qs_force(ikind)%overlap_admm(1:3, i), &
613 220 : iatom, ikind, " kinetic", qs_force(ikind)%kinetic(1:3, i), &
614 220 : iatom, ikind, " gth_ppl", qs_force(ikind)%gth_ppl(1:3, i), &
615 220 : iatom, ikind, " gth_nlcc", qs_force(ikind)%gth_nlcc(1:3, i), &
616 220 : iatom, ikind, " gth_ppnl", qs_force(ikind)%gth_ppnl(1:3, i), &
617 220 : iatom, ikind, " all_potential", qs_force(ikind)%all_potential(1:3, i), &
618 220 : iatom, ikind, "cneo_potential", qs_force(ikind)%cneo_potential(1:3, i), &
619 220 : iatom, ikind, " core_overlap", qs_force(ikind)%core_overlap(1:3, i), &
620 220 : iatom, ikind, " rho_core", qs_force(ikind)%rho_core(1:3, i), &
621 220 : iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
622 220 : iatom, ikind, " rho_lri_elec", qs_force(ikind)%rho_lri_elec(1:3, i), &
623 220 : iatom, ikind, " rho_cneo_nuc", qs_force(ikind)%rho_cneo_nuc(1:3, i), &
624 220 : iatom, ikind, " vhxc_atom", qs_force(ikind)%vhxc_atom(1:3, i), &
625 220 : iatom, ikind, " g0s_Vh_elec", qs_force(ikind)%g0s_Vh_elec(1:3, i), &
626 220 : iatom, ikind, " ch_pulay", qs_force(ikind)%ch_pulay(1:3, i), &
627 220 : iatom, ikind, " dispersion", qs_force(ikind)%dispersion(1:3, i), &
628 220 : iatom, ikind, " gCP", qs_force(ikind)%gcp(1:3, i), &
629 220 : iatom, ikind, " fock_4c", qs_force(ikind)%fock_4c(1:3, i), &
630 220 : iatom, ikind, " ehrenfest", qs_force(ikind)%ehrenfest(1:3, i), &
631 220 : iatom, ikind, " efield", qs_force(ikind)%efield(1:3, i), &
632 220 : iatom, ikind, " eev", qs_force(ikind)%eev(1:3, i), &
633 220 : iatom, ikind, " mp2_non_sep", qs_force(ikind)%mp2_non_sep(1:3, i), &
634 275 : iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
635 241 : grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
636 : END DO
637 : CASE (2)
638 75 : DO iatom = 1, natom
639 73 : ikind = kind_of(iatom)
640 73 : i = atom_of_kind(iatom)
641 : WRITE (UNIT=output_unit, FMT=fmtstr2) &
642 292 : iatom, ikind, " all_potential", qs_force(ikind)%all_potential(1:3, i), &
643 292 : iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
644 365 : iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
645 294 : grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
646 : END DO
647 : CASE (3)
648 0 : DO iatom = 1, natom
649 0 : ikind = kind_of(iatom)
650 0 : i = atom_of_kind(iatom)
651 : WRITE (UNIT=output_unit, FMT=fmtstr2) &
652 0 : iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
653 0 : iatom, ikind, "overlap_admm", qs_force(ikind)%overlap_admm(1:3, i), &
654 0 : iatom, ikind, " kinetic", qs_force(ikind)%kinetic(1:3, i), &
655 0 : iatom, ikind, " gth_ppl", qs_force(ikind)%gth_ppl(1:3, i), &
656 0 : iatom, ikind, " gth_nlcc", qs_force(ikind)%gth_nlcc(1:3, i), &
657 0 : iatom, ikind, " gth_ppnl", qs_force(ikind)%gth_ppnl(1:3, i), &
658 0 : iatom, ikind, " core_overlap", qs_force(ikind)%core_overlap(1:3, i), &
659 0 : iatom, ikind, " rho_core", qs_force(ikind)%rho_core(1:3, i), &
660 0 : iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
661 0 : iatom, ikind, " ch_pulay", qs_force(ikind)%ch_pulay(1:3, i), &
662 0 : iatom, ikind, " fock_4c", qs_force(ikind)%fock_4c(1:3, i), &
663 0 : iatom, ikind, " mp2_non_sep", qs_force(ikind)%mp2_non_sep(1:3, i), &
664 0 : iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
665 0 : grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
666 : END DO
667 : CASE (4)
668 188 : DO iatom = 1, natom
669 164 : ikind = kind_of(iatom)
670 164 : i = atom_of_kind(iatom)
671 : WRITE (UNIT=output_unit, FMT=fmtstr2) &
672 656 : iatom, ikind, " all_potential", qs_force(ikind)%all_potential(1:3, i), &
673 656 : iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
674 656 : iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
675 656 : iatom, ikind, " repulsive", qs_force(ikind)%repulsive(1:3, i), &
676 656 : iatom, ikind, " dispersion", qs_force(ikind)%dispersion(1:3, i), &
677 656 : iatom, ikind, " efield", qs_force(ikind)%efield(1:3, i), &
678 656 : iatom, ikind, " ehrenfest", qs_force(ikind)%ehrenfest(1:3, i), &
679 820 : iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
680 680 : grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
681 : END DO
682 : CASE (5)
683 181 : DO iatom = 1, natom
684 0 : ikind = kind_of(iatom)
685 0 : i = atom_of_kind(iatom)
686 : WRITE (UNIT=output_unit, FMT=fmtstr2) &
687 0 : iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
688 0 : iatom, ikind, " kinetic", qs_force(ikind)%kinetic(1:3, i), &
689 0 : iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
690 0 : iatom, ikind, " dispersion", qs_force(ikind)%dispersion(1:3, i), &
691 0 : iatom, ikind, " all potential", qs_force(ikind)%all_potential(1:3, i), &
692 0 : iatom, ikind, " other", qs_force(ikind)%other(1:3, i), &
693 0 : iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
694 0 : grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
695 : END DO
696 : END SELECT
697 :
698 181 : WRITE (UNIT=output_unit, FMT=fmtstr3) "Sum of total", grand_total(1:3)
699 :
700 181 : DEALLOCATE (atom_of_kind)
701 181 : DEALLOCATE (kind_of)
702 :
703 : END IF
704 :
705 11211 : END SUBROUTINE write_forces
706 :
707 : END MODULE qs_force
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