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qs_force.F
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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! **************************************************************************************************
12MODULE 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
101CONTAINS
102
103! **************************************************************************************************
104!> \brief ...
105!> \param qs_env ...
106!> \param calc_force ...
107!> \param consistent_energies ...
108!> \param linres ...
109! **************************************************************************************************
110 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 qs_env%linres_run = linres
115 IF (calc_force) THEN
116 CALL qs_forces(qs_env)
117 ELSE
118 CALL qs_energies(qs_env, calc_forces=.false., &
119 consistent_energies=consistent_energies)
120 END IF
121
122 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 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 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 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
146 TYPE(cell_type), POINTER :: cell
147 TYPE(cp_logger_type), POINTER :: logger
148 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_w, rho_ao
149 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 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
155 TYPE(qs_energy_type), POINTER :: energy
156 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 CALL timeset(routinen, handle)
164 NULLIFY (logger)
165 logger => cp_get_default_logger()
166
167 ! rebuild plane wave environment
168 CALL qs_env_rebuild_pw_env(qs_env)
169
170 ! zero out the forces in particle set
171 CALL get_qs_env(qs_env, particle_set=particle_set)
172 natom = SIZE(particle_set)
173 DO iatom = 1, natom
174 particle_set(iatom)%f = 0.0_dp
175 END DO
176
177 ! get atom mapping
178 NULLIFY (atomic_kind_set)
179 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 kind_of=kind_of)
183
184 NULLIFY (force, subsys, dft_control)
185 CALL get_qs_env(qs_env, &
186 force=force, &
187 subsys=subsys, &
188 dft_control=dft_control)
189 IF (.NOT. ASSOCIATED(force)) THEN
190 ! *** Allocate the force data structure ***
191 nkind = SIZE(atomic_kind_set)
192 CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, natom_of_kind=natom_of_kind)
193 CALL allocate_qs_force(force, natom_of_kind)
194 DEALLOCATE (natom_of_kind)
195 CALL qs_subsys_set(subsys, force=force)
196 END IF
197 CALL zero_qs_force(force)
198
199 ! Check if CDFT potential is needed and save it until forces have been calculated
200 IF (dft_control%qs_control%cdft) THEN
201 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 CALL qs_energies(qs_env, calc_forces=.true.)
206
207 NULLIFY (para_env)
208 CALL get_qs_env(qs_env, &
209 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 IF (qs_env%run_rtp) THEN
214 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 matrix_s=matrix_s)
219 CALL dbcsr_allocate_matrix_set(matrix_w, dft_control%nspins)
220 DO ispin = 1, dft_control%nspins
221 ALLOCATE (matrix_w(ispin)%matrix)
222 CALL dbcsr_copy(matrix_w(ispin)%matrix, matrix_s(1)%matrix, &
223 name="W MATRIX")
224 CALL dbcsr_set(matrix_w(ispin)%matrix, 0.0_dp)
225 END DO
226 CALL set_ks_env(ks_env, matrix_w=matrix_w)
227
228 CALL calc_c_mat_force(qs_env)
229 IF (dft_control%do_admm) CALL rt_admm_force(qs_env)
230 IF (dft_control%rtp_control%velocity_gauge .AND. dft_control%rtp_control%nl_gauge_transform) &
231 CALL velocity_gauge_nl_force(qs_env, particle_set)
232 END IF
233 ! from an eventual Mulliken restraint
234 IF (dft_control%qs_control%mulliken_restraint) THEN
235 NULLIFY (matrix_w, matrix_s, rho)
236 CALL get_qs_env(qs_env, &
237 matrix_w=matrix_w, &
238 matrix_s=matrix_s, &
239 rho=rho)
240 NULLIFY (rho_ao)
241 CALL qs_rho_get(rho, rho_ao=rho_ao)
242 CALL mulliken_restraint(dft_control%qs_control%mulliken_restraint_control, &
243 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 IF (dft_control%dft_plus_u) THEN
248 NULLIFY (matrix_w_kp)
249 CALL get_qs_env(qs_env, matrix_w_kp=matrix_w_kp)
250 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 CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric)
255 IF (.NOT. has_unit_metric) THEN
256 NULLIFY (matrix_w_kp)
257 CALL get_qs_env(qs_env, matrix_w_kp=matrix_w_kp)
258 nspin = SIZE(matrix_w_kp, 1)
259 DO ispin = 1, nspin
260 IF (btest(cp_print_key_should_output(logger%iter_info, &
261 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 extension=".Log")
264 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
265 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
266 after = min(max(after, 1), 16)
267 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 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 "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 perform_ec = .false.
279 IF (qs_env%energy_correction) THEN
280 CALL get_qs_env(qs_env, ec_env=ec_env)
281 IF (.NOT. ec_env%do_skip) perform_ec = .true.
282 END IF
283
284 ! Compute core forces (also overwrites matrix_w)
285 IF (dft_control%qs_control%semi_empirical) THEN
286 CALL build_se_core_matrix(qs_env=qs_env, para_env=para_env, &
287 calculate_forces=.true.)
288 CALL se_core_core_interaction(qs_env, para_env, calculate_forces=.true.)
289 ELSEIF (dft_control%qs_control%dftb) THEN
290 CALL build_dftb_matrices(qs_env=qs_env, para_env=para_env, &
291 calculate_forces=.true.)
292 CALL calculate_dftb_dispersion(qs_env=qs_env, para_env=para_env, &
293 calculate_forces=.true.)
294 ELSEIF (dft_control%qs_control%xtb) THEN
295 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
296 CALL build_tblite_matrices(qs_env=qs_env, calculate_forces=.true.)
297 ELSE
298 CALL build_xtb_matrices(qs_env=qs_env, calculate_forces=.true.)
299 END IF
300 ELSEIF (perform_ec) THEN
301 ! Calculates core and grid based forces
302 CALL energy_correction(qs_env, ec_init=.false., calculate_forces=.true.)
303 ELSE
304 ! Dispersion energy and forces are calculated in qs_energy?
305 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 IF (qs_env%run_rtp) THEN
308 IF (dft_control%apply_efield_field) &
309 CALL efield_potential_lengh_gauge(qs_env)
310 IF (dft_control%rtp_control%velocity_gauge) &
311 CALL velocity_gauge_ks_matrix(qs_env, subtract_nl_term=.false.)
312
313 END IF
314 CALL calculate_ecore_self(qs_env)
315 CALL calculate_ecore_overlap(qs_env, para_env, calculate_forces=.true.)
316 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 CALL external_e_potential(qs_env)
320 IF (.NOT. dft_control%qs_control%gapw) THEN
321 CALL external_c_potential(qs_env, calculate_forces=.true.)
322 END IF
323 ! RIGPW matrices
324 IF (dft_control%qs_control%rigpw) THEN
325 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
326 CALL build_ri_matrices(lri_env, qs_env, calculate_forces=.true.)
327 END IF
328 END IF
329
330 ! MP2 Code
331 IF (ASSOCIATED(qs_env%mp2_env)) THEN
332 NULLIFY (energy)
333 CALL get_qs_env(qs_env, energy=energy)
334 CALL qs_scf_compute_properties(qs_env, wf_type='MP2 ', do_mp2=.true.)
335 CALL qs_ks_update_qs_env(qs_env, just_energy=.true.)
336 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 .AND. .NOT. qs_env%mp2_env%do_im_time) THEN
341 CALL update_mp2_forces(qs_env)
342 END IF
343
344 !RPA EXX energy and forces
345 IF (qs_env%mp2_env%method == ri_rpa_method_gpw) THEN
346 do_exx = .false.
347 hfx_sections => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
348 CALL section_vals_get(hfx_sections, explicit=do_exx)
349 IF (do_exx) THEN
350 do_gw = qs_env%mp2_env%ri_rpa%do_ri_g0w0
351 do_admm = qs_env%mp2_env%ri_rpa%do_admm
352 reuse_hfx = qs_env%mp2_env%ri_rpa%reuse_hfx
353 do_im_time = qs_env%mp2_env%do_im_time
354 output_unit = cp_logger_get_default_io_unit()
355 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 t3=dummy_real)
369 END IF
370 END IF
371 ELSEIF (perform_ec) THEN
372 ! energy correction forces postponed
373 ELSEIF (qs_env%harris_method) THEN
374 ! Harris method forces already done in harris_energy_correction
375 ELSE
376 ! Compute grid-based forces
377 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 CALL excited_state_energy(qs_env, calculate_forces=.true.)
384
385 ! replicate forces (get current pointer)
386 NULLIFY (force)
387 CALL get_qs_env(qs_env=qs_env, force=force)
388 CALL replicate_qs_force(force, para_env)
389
390 DO iatom = 1, natom
391 ikind = kind_of(iatom)
392 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 force(ikind)%other(1:3, i) = -particle_set(iatom)%f(1:3) + force(ikind)%ch_pulay(1:3, i)
399 force(ikind)%total(1:3, i) = force(ikind)%total(1:3, i) + force(ikind)%other(1:3, i)
400 particle_set(iatom)%f = -force(ikind)%total(1:3, i)
401 END DO
402
403 NULLIFY (cell, virial, energy)
404 CALL get_qs_env(qs_env=qs_env, cell=cell, virial=virial, energy=energy)
405 IF (virial%pv_availability) THEN
406 CALL para_env%sum(virial%pv_overlap)
407 CALL para_env%sum(virial%pv_ekinetic)
408 CALL para_env%sum(virial%pv_ppl)
409 CALL para_env%sum(virial%pv_ppnl)
410 CALL para_env%sum(virial%pv_ecore_overlap)
411 CALL para_env%sum(virial%pv_ehartree)
412 CALL para_env%sum(virial%pv_exc)
413 CALL para_env%sum(virial%pv_exx)
414 CALL para_env%sum(virial%pv_vdw)
415 CALL para_env%sum(virial%pv_mp2)
416 CALL para_env%sum(virial%pv_nlcc)
417 CALL para_env%sum(virial%pv_gapw)
418 CALL para_env%sum(virial%pv_lrigpw)
419 CALL para_env%sum(virial%pv_virial)
420 CALL symmetrize_virial(virial)
421 ! Add the volume terms of the virial
422 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 IF (perform_ec) THEN
431 CALL get_qs_env(qs_env, ec_env=ec_env)
432 energy%hartree = ec_env%ehartree
433 energy%exc = ec_env%exc
434 IF (dft_control%do_admm) THEN
435 energy%exc_aux_fit = ec_env%exc_aux_fit
436 END IF
437 END IF
438 DO i = 1, 3
439 virial%pv_ehartree(i, i) = virial%pv_ehartree(i, i) &
440 - 2.0_dp*(energy%hartree + energy%sccs_pol)
441 virial%pv_virial(i, i) = virial%pv_virial(i, i) - energy%exc &
442 - 2.0_dp*(energy%hartree + energy%sccs_pol)
443 virial%pv_exc(i, i) = virial%pv_exc(i, i) - energy%exc
444 IF (dft_control%do_admm) THEN
445 virial%pv_exc(i, i) = virial%pv_exc(i, i) - energy%exc_aux_fit
446 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 IF ((.NOT. virial%pv_numer) .AND. count(cell%perd /= 0) == 2) THEN
454 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 CALL project_virial_to_periodic_subspace(virial, cell%perd)
458 END SELECT
459 END IF
460 END IF
461
462 IF (dft_control%qs_control%xtb .AND. dft_control%qs_control%xtb_control%do_tblite) THEN
463 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 extension=".Log")
468 print_section => section_vals_get_subs_vals(qs_env%input, "DFT%PRINT%DERIVATIVES")
469 IF (dft_control%qs_control%semi_empirical) THEN
470 CALL write_forces(force, atomic_kind_set, 2, output_unit=output_unit, &
471 print_section=print_section)
472 ELSE IF (dft_control%qs_control%dftb) THEN
473 CALL write_forces(force, atomic_kind_set, 4, output_unit=output_unit, &
474 print_section=print_section)
475 ELSE IF (dft_control%qs_control%xtb) THEN
476 CALL write_forces(force, atomic_kind_set, 4, output_unit=output_unit, &
477 print_section=print_section)
478 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 print_section=print_section)
481 ELSE
482 CALL write_forces(force, atomic_kind_set, 0, output_unit=output_unit, &
483 print_section=print_section)
484 END IF
485 CALL cp_print_key_finished_output(output_unit, logger, qs_env%input, &
486 "DFT%PRINT%DERIVATIVES")
487
488 ! deallocate W Matrix:
489 NULLIFY (ks_env, matrix_w_kp)
490 CALL get_qs_env(qs_env=qs_env, &
491 matrix_w_kp=matrix_w_kp, &
492 ks_env=ks_env)
493 CALL dbcsr_deallocate_matrix_set(matrix_w_kp)
494 NULLIFY (matrix_w_kp)
495 CALL set_ks_env(ks_env, matrix_w_kp=matrix_w_kp)
496
497 DEALLOCATE (atom_of_kind, kind_of)
498
499 CALL timestop(handle)
500
501 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 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 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
529 REAL(kind=dp), DIMENSION(3) :: grand_total
530
531 IF (output_unit > 0) THEN
532
533 IF (.NOT. ASSOCIATED(qs_force)) THEN
534 CALL cp_abort(__location__, &
535 "The qs_force pointer is not associated "// &
536 "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 kind_of=kind_of, natom=natom)
541
542 ! Variable precision output of the forces
543 CALL section_vals_val_get(print_section, "NDIGITS", &
544 i_val=ndigits)
545
546 fmtstr1 = "(/,/,T2,A,/,/,T3,A,T11,A,T23,A,T40,A1,2( X,A1))"
547 WRITE (unit=fmtstr1(41:42), fmt="(I2)") ndigits + 5
548
549 fmtstr2 = "(/,(T2,I5,4X,I4,T18,A,T34,3F . ))"
550 WRITE (unit=fmtstr2(32:33), fmt="(I2)") ndigits
551 WRITE (unit=fmtstr2(29:30), fmt="(I2)") ndigits + 6
552
553 fmtstr3 = "(/,T3,A,T34,3F . )"
554 WRITE (unit=fmtstr3(18:19), fmt="(I2)") ndigits
555 WRITE (unit=fmtstr3(15:16), fmt="(I2)") ndigits + 6
556
557 fmtstr4 = "((T34,3F . ))"
558 WRITE (unit=fmtstr4(12:13), fmt="(I2)") ndigits
559 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 "FORCES [a.u.]", "Atom", "Kind", "Component", "X", "Y", "Z"
565
566 grand_total(:) = 0.0_dp
567
568 my_ftype = ftype
569
570 SELECT CASE (my_ftype)
571 CASE DEFAULT
572 DO iatom = 1, natom
573 ikind = kind_of(iatom)
574 i = atom_of_kind(iatom)
575 WRITE (unit=output_unit, fmt=fmtstr2) &
576 iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
577 grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
578 END DO
579 CASE (0)
580 DO iatom = 1, natom
581 ikind = kind_of(iatom)
582 i = atom_of_kind(iatom)
583 WRITE (unit=output_unit, fmt=fmtstr2) &
584 iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
585 iatom, ikind, " overlap_admm", qs_force(ikind)%overlap_admm(1:3, i), &
586 iatom, ikind, " kinetic", qs_force(ikind)%kinetic(1:3, i), &
587 iatom, ikind, " gth_ppl", qs_force(ikind)%gth_ppl(1:3, i), &
588 iatom, ikind, " gth_nlcc", qs_force(ikind)%gth_nlcc(1:3, i), &
589 iatom, ikind, " gth_ppnl", qs_force(ikind)%gth_ppnl(1:3, i), &
590 iatom, ikind, " core_overlap", qs_force(ikind)%core_overlap(1:3, i), &
591 iatom, ikind, " rho_core", qs_force(ikind)%rho_core(1:3, i), &
592 iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
593 iatom, ikind, " rho_lri_elec", qs_force(ikind)%rho_lri_elec(1:3, i), &
594 iatom, ikind, " ch_pulay", qs_force(ikind)%ch_pulay(1:3, i), &
595 iatom, ikind, " dispersion", qs_force(ikind)%dispersion(1:3, i), &
596 iatom, ikind, " gCP", qs_force(ikind)%gcp(1:3, i), &
597 iatom, ikind, " other", qs_force(ikind)%other(1:3, i), &
598 iatom, ikind, " fock_4c", qs_force(ikind)%fock_4c(1:3, i), &
599 iatom, ikind, " ehrenfest", qs_force(ikind)%ehrenfest(1:3, i), &
600 iatom, ikind, " efield", qs_force(ikind)%efield(1:3, i), &
601 iatom, ikind, " eev", qs_force(ikind)%eev(1:3, i), &
602 iatom, ikind, " mp2_non_sep", qs_force(ikind)%mp2_non_sep(1:3, i), &
603 iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
604 grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
605 END DO
606 CASE (1)
607 DO iatom = 1, natom
608 ikind = kind_of(iatom)
609 i = atom_of_kind(iatom)
610 WRITE (unit=output_unit, fmt=fmtstr2) &
611 iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
612 iatom, ikind, " overlap_admm", qs_force(ikind)%overlap_admm(1:3, i), &
613 iatom, ikind, " kinetic", qs_force(ikind)%kinetic(1:3, i), &
614 iatom, ikind, " gth_ppl", qs_force(ikind)%gth_ppl(1:3, i), &
615 iatom, ikind, " gth_nlcc", qs_force(ikind)%gth_nlcc(1:3, i), &
616 iatom, ikind, " gth_ppnl", qs_force(ikind)%gth_ppnl(1:3, i), &
617 iatom, ikind, " all_potential", qs_force(ikind)%all_potential(1:3, i), &
618 iatom, ikind, "cneo_potential", qs_force(ikind)%cneo_potential(1:3, i), &
619 iatom, ikind, " core_overlap", qs_force(ikind)%core_overlap(1:3, i), &
620 iatom, ikind, " rho_core", qs_force(ikind)%rho_core(1:3, i), &
621 iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
622 iatom, ikind, " rho_lri_elec", qs_force(ikind)%rho_lri_elec(1:3, i), &
623 iatom, ikind, " rho_cneo_nuc", qs_force(ikind)%rho_cneo_nuc(1:3, i), &
624 iatom, ikind, " vhxc_atom", qs_force(ikind)%vhxc_atom(1:3, i), &
625 iatom, ikind, " g0s_Vh_elec", qs_force(ikind)%g0s_Vh_elec(1:3, i), &
626 iatom, ikind, " ch_pulay", qs_force(ikind)%ch_pulay(1:3, i), &
627 iatom, ikind, " dispersion", qs_force(ikind)%dispersion(1:3, i), &
628 iatom, ikind, " gCP", qs_force(ikind)%gcp(1:3, i), &
629 iatom, ikind, " fock_4c", qs_force(ikind)%fock_4c(1:3, i), &
630 iatom, ikind, " ehrenfest", qs_force(ikind)%ehrenfest(1:3, i), &
631 iatom, ikind, " efield", qs_force(ikind)%efield(1:3, i), &
632 iatom, ikind, " eev", qs_force(ikind)%eev(1:3, i), &
633 iatom, ikind, " mp2_non_sep", qs_force(ikind)%mp2_non_sep(1:3, i), &
634 iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
635 grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
636 END DO
637 CASE (2)
638 DO iatom = 1, natom
639 ikind = kind_of(iatom)
640 i = atom_of_kind(iatom)
641 WRITE (unit=output_unit, fmt=fmtstr2) &
642 iatom, ikind, " all_potential", qs_force(ikind)%all_potential(1:3, i), &
643 iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
644 iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
645 grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
646 END DO
647 CASE (3)
648 DO iatom = 1, natom
649 ikind = kind_of(iatom)
650 i = atom_of_kind(iatom)
651 WRITE (unit=output_unit, fmt=fmtstr2) &
652 iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
653 iatom, ikind, "overlap_admm", qs_force(ikind)%overlap_admm(1:3, i), &
654 iatom, ikind, " kinetic", qs_force(ikind)%kinetic(1:3, i), &
655 iatom, ikind, " gth_ppl", qs_force(ikind)%gth_ppl(1:3, i), &
656 iatom, ikind, " gth_nlcc", qs_force(ikind)%gth_nlcc(1:3, i), &
657 iatom, ikind, " gth_ppnl", qs_force(ikind)%gth_ppnl(1:3, i), &
658 iatom, ikind, " core_overlap", qs_force(ikind)%core_overlap(1:3, i), &
659 iatom, ikind, " rho_core", qs_force(ikind)%rho_core(1:3, i), &
660 iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
661 iatom, ikind, " ch_pulay", qs_force(ikind)%ch_pulay(1:3, i), &
662 iatom, ikind, " fock_4c", qs_force(ikind)%fock_4c(1:3, i), &
663 iatom, ikind, " mp2_non_sep", qs_force(ikind)%mp2_non_sep(1:3, i), &
664 iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
665 grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
666 END DO
667 CASE (4)
668 DO iatom = 1, natom
669 ikind = kind_of(iatom)
670 i = atom_of_kind(iatom)
671 WRITE (unit=output_unit, fmt=fmtstr2) &
672 iatom, ikind, " all_potential", qs_force(ikind)%all_potential(1:3, i), &
673 iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
674 iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
675 iatom, ikind, " repulsive", qs_force(ikind)%repulsive(1:3, i), &
676 iatom, ikind, " dispersion", qs_force(ikind)%dispersion(1:3, i), &
677 iatom, ikind, " efield", qs_force(ikind)%efield(1:3, i), &
678 iatom, ikind, " ehrenfest", qs_force(ikind)%ehrenfest(1:3, i), &
679 iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
680 grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
681 END DO
682 CASE (5)
683 DO iatom = 1, natom
684 ikind = kind_of(iatom)
685 i = atom_of_kind(iatom)
686 WRITE (unit=output_unit, fmt=fmtstr2) &
687 iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
688 iatom, ikind, " kinetic", qs_force(ikind)%kinetic(1:3, i), &
689 iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
690 iatom, ikind, " dispersion", qs_force(ikind)%dispersion(1:3, i), &
691 iatom, ikind, " all potential", qs_force(ikind)%all_potential(1:3, i), &
692 iatom, ikind, " other", qs_force(ikind)%other(1:3, i), &
693 iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
694 grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
695 END DO
696 END SELECT
697
698 WRITE (unit=output_unit, fmt=fmtstr3) "Sum of total", grand_total(1:3)
699
700 DEALLOCATE (atom_of_kind)
701 DEALLOCATE (kind_of)
702
703 END IF
704
705 END SUBROUTINE write_forces
706
707END MODULE qs_force
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition atomic_kind_types.F:223
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1203
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_output
DBCSR output in CP2K.
Definition cp_dbcsr_output.F:17
cp_dbcsr_output::cp_dbcsr_write_sparse_matrix
subroutine, public cp_dbcsr_write_sparse_matrix(sparse_matrix, before, after, qs_env, para_env, first_row, last_row, first_col, last_col, scale, output_unit, omit_headers, cartesian_basis)
...
Definition cp_dbcsr_output.F:165
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1067
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
dft_plus_u
Add the DFT+U contribution to the Hamiltonian matrix.
Definition dft_plus_u.F:18
dft_plus_u::plus_u
subroutine, public plus_u(qs_env, matrix_h, matrix_w)
Add the DFT+U contribution to the Hamiltonian matrix. Wrapper routine for all "+U" methods.
Definition dft_plus_u.F:103
ec_env_types
Types needed for a for a Energy Correction.
Definition ec_env_types.F:14
efield_utils
all routins needed for a nonperiodic electric field
Definition efield_utils.F:12
efield_utils::calculate_ecore_efield
subroutine, public calculate_ecore_efield(qs_env, calculate_forces)
Computes the force and the energy due to a efield on the cores Note: In the velocity gauge,...
Definition efield_utils.F:195
efield_utils::efield_potential_lengh_gauge
subroutine, public efield_potential_lengh_gauge(qs_env)
Replace the original implementation of the electric-electronic interaction in the length gauge....
Definition efield_utils.F:67
energy_corrections
Routines for an energy correction on top of a Kohn-Sham calculation.
Definition energy_corrections.F:18
energy_corrections::energy_correction
subroutine, public energy_correction(qs_env, ec_init, calculate_forces)
Energy Correction to a Kohn-Sham simulation Available energy corrections: (1) Harris energy functiona...
Definition energy_corrections.F:237
excited_states
Routines for total energy and forces of excited states.
Definition excited_states.F:14
excited_states::excited_state_energy
subroutine, public excited_state_energy(qs_env, calculate_forces)
Excited state energy and forces.
Definition excited_states.F:63
hfx_exx
Routines to calculate EXX in RPA and energy correction methods.
Definition hfx_exx.F:16
hfx_exx::calculate_exx
subroutine, public calculate_exx(qs_env, unit_nr, hfx_sections, x_data, do_gw, do_admm, calc_forces, reuse_hfx, do_im_time, e_ex_from_gw, e_admm_from_gw, t3)
...
Definition hfx_exx.F:106
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_method_ofgpw
integer, parameter, public do_method_ofgpw
Definition input_constants.F:259
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:259
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:259
input_constants::ri_rpa_method_gpw
integer, parameter, public ri_rpa_method_gpw
Definition input_constants.F:1088
input_constants::ri_mp2_method_gpw
integer, parameter, public ri_mp2_method_gpw
Definition input_constants.F:1088
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:259
input_constants::ri_mp2_laplace
integer, parameter, public ri_mp2_laplace
Definition input_constants.F:1088
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:259
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition input_constants.F:259
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition lri_environment_types.F:18
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
mp2_cphf
Routines to calculate CPHF like update and solve Z-vector equation for MP2 gradients (only GPW)
Definition mp2_cphf.F:14
mp2_cphf::update_mp2_forces
subroutine, public update_mp2_forces(qs_env)
...
Definition mp2_cphf.F:1282
mulliken
compute mulliken charges we (currently) define them as c_i = 1/2 [ (PS)_{ii} + (SP)_{ii} ]
Definition mulliken.F:13
mulliken::mulliken_restraint
subroutine, public mulliken_restraint(mulliken_restraint_control, para_env, s_matrix, p_matrix, energy, order_p, ks_matrix, w_matrix)
computes the energy and density matrix derivate of a constraint on the mulliken charges
Definition mulliken.F:73
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_core_energies
Calculation of the energies concerning the core charge distribution.
Definition qs_core_energies.F:14
qs_core_energies::calculate_ecore_overlap
subroutine, public calculate_ecore_overlap(qs_env, para_env, calculate_forces, molecular, e_overlap_core, atecc)
Calculate the overlap energy of the core charge distribution.
Definition qs_core_energies.F:220
qs_core_energies::calculate_ecore_self
subroutine, public calculate_ecore_self(qs_env, e_self_core, atecc)
Calculate the self energy of the core charge distribution.
Definition qs_core_energies.F:388
qs_core_hamiltonian
Calculation of the core Hamiltonian integral matrix <a|H|b> over Cartesian Gaussian-type functions.
Definition qs_core_hamiltonian.F:77
qs_core_hamiltonian::build_core_hamiltonian_matrix
subroutine, public build_core_hamiltonian_matrix(qs_env, calculate_forces)
Cosntruction of the QS Core Hamiltonian Matrix.
Definition qs_core_hamiltonian.F:152
qs_dftb_dispersion
Calculation of dispersion in DFTB.
Definition qs_dftb_dispersion.F:12
qs_dftb_dispersion::calculate_dftb_dispersion
subroutine, public calculate_dftb_dispersion(qs_env, para_env, calculate_forces)
...
Definition qs_dftb_dispersion.F:64
qs_dftb_matrices
Calculation of Overlap and Hamiltonian matrices in DFTB.
Definition qs_dftb_matrices.F:12
qs_dftb_matrices::build_dftb_matrices
subroutine, public build_dftb_matrices(qs_env, para_env, calculate_forces)
...
Definition qs_dftb_matrices.F:102
qs_energy_types
Definition qs_energy_types.F:14
qs_energy
Perform a QUICKSTEP wavefunction optimization (single point)
Definition qs_energy.F:14
qs_energy::qs_energies
subroutine, public qs_energies(qs_env, consistent_energies, calc_forces)
Driver routine for QUICKSTEP single point wavefunction optimization.
Definition qs_energy.F:70
qs_environment_methods
qs_environment methods that use many other modules
Definition qs_environment_methods.F:15
qs_environment_methods::qs_env_rebuild_pw_env
subroutine, public qs_env_rebuild_pw_env(qs_env)
rebuilds the pw_env in the given qs_env, allocating it if necessary
Definition qs_environment_methods.F:193
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:530
qs_external_potential
Routines to handle an external electrostatic field The external field can be generic and is provided ...
Definition qs_external_potential.F:12
qs_external_potential::external_c_potential
subroutine, public external_c_potential(qs_env, calculate_forces)
Computes the force and the energy due to the external potential on the cores.
Definition qs_external_potential.F:171
qs_external_potential::external_e_potential
subroutine, public external_e_potential(qs_env)
Computes the external potential on the grid.
Definition qs_external_potential.F:67
qs_force_types
Definition qs_force_types.F:13
qs_force_types::replicate_qs_force
subroutine, public replicate_qs_force(qs_force, para_env)
Replicate and sum up the force.
Definition qs_force_types.F:378
qs_force_types::zero_qs_force
subroutine, public zero_qs_force(qs_force)
Initialize a Quickstep force data structure.
Definition qs_force_types.F:262
qs_force_types::allocate_qs_force
subroutine, public allocate_qs_force(qs_force, natom_of_kind)
Allocate a Quickstep force data structure.
Definition qs_force_types.F:81
qs_force
Quickstep force driver routine.
Definition qs_force.F:12
qs_force::qs_calc_energy_force
subroutine, public qs_calc_energy_force(qs_env, calc_force, consistent_energies, linres)
...
Definition qs_force.F:111
qs_ks_methods
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition qs_ks_methods.F:22
qs_ks_methods::qs_ks_update_qs_env
subroutine, public qs_ks_update_qs_env(qs_env, calculate_forces, just_energy, print_active)
updates the Kohn Sham matrix of the given qs_env (facility method)
Definition qs_ks_methods.F:1269
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:587
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_scf_post_scf
Utility routines for qs_scf.
Definition qs_scf_post_scf.F:11
qs_scf_post_scf::qs_scf_compute_properties
subroutine, public qs_scf_compute_properties(qs_env, wf_type, do_mp2)
computes properties for a given hamilonian using the current wfn
Definition qs_scf_post_scf.F:45
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_set
subroutine, public qs_subsys_set(subsys, cp_subsys, local_particles, local_molecules, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:226
ri_environment_methods
Calculates integral matrices for RIGPW method.
Definition ri_environment_methods.F:18
ri_environment_methods::build_ri_matrices
subroutine, public build_ri_matrices(lri_env, qs_env, calculate_forces)
creates and initializes an lri_env
Definition ri_environment_methods.F:90
rt_propagation_forces
Routines needed for EMD.
Definition rt_propagation_forces.F:13
rt_propagation_forces::rt_admm_force
subroutine, public rt_admm_force(qs_env)
...
Definition rt_propagation_forces.F:218
rt_propagation_forces::calc_c_mat_force
subroutine, public calc_c_mat_force(qs_env)
calculates the three additional force contributions needed in EMD P_imag*C , P_imag*B*S^-1*S_der ,...
Definition rt_propagation_forces.F:71
rt_propagation_velocity_gauge
Routines to perform the RTP in the velocity gauge.
Definition rt_propagation_velocity_gauge.F:12
rt_propagation_velocity_gauge::velocity_gauge_nl_force
subroutine, public velocity_gauge_nl_force(qs_env, particle_set)
Calculate the force associated to non-local pseudo potential in the velocity gauge.
Definition rt_propagation_velocity_gauge.F:893
rt_propagation_velocity_gauge::velocity_gauge_ks_matrix
subroutine, public velocity_gauge_ks_matrix(qs_env, subtract_nl_term)
...
Definition rt_propagation_velocity_gauge.F:93
se_core_core
Split and build its own idependent core_core SE interaction module.
Definition se_core_core.F:14
se_core_core::se_core_core_interaction
subroutine, public se_core_core_interaction(qs_env, para_env, calculate_forces)
Evaluates the core-core interactions for NDDO methods.
Definition se_core_core.F:79
se_core_matrix
Calculation of the Hamiltonian integral matrix <a|H|b> for semi-empirical methods.
Definition se_core_matrix.F:13
se_core_matrix::build_se_core_matrix
subroutine, public build_se_core_matrix(qs_env, para_env, calculate_forces)
...
Definition se_core_matrix.F:80
tblite_interface
interface to tblite
Definition tblite_interface.F:14
tblite_interface::build_tblite_matrices
subroutine, public build_tblite_matrices(qs_env, calculate_forces)
...
Definition tblite_interface.F:904
tblite_interface::tb_reference_cli_compare
subroutine, public tb_reference_cli_compare(qs_env)
Run native tblite CLI and compare against CP2K/tblite.
Definition tblite_interface.F:3804
virial_types
Definition virial_types.F:13
virial_types::project_virial_to_periodic_subspace
subroutine, public project_virial_to_periodic_subspace(virial, periodic)
Project all virial components to the periodic subspace of a low-dimensional cell.
Definition virial_types.F:87
virial_types::symmetrize_virial
subroutine, public symmetrize_virial(virial)
Symmetrize the virial components.
Definition virial_types.F:118
xtb_matrices
Calculation of Overlap and Hamiltonian matrices in xTB Reference: Stefan Grimme, Christoph Bannwarth,...
Definition xtb_matrices.F:15
xtb_matrices::build_xtb_matrices
subroutine, public build_xtb_matrices(qs_env, calculate_forces)
...
Definition xtb_matrices.F:111
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_control_types::dft_control_type
Definition cp_control_types.F:744
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
ec_env_types::energy_correction_type
Contains information on the energy correction functional for KG.
Definition ec_env_types.F:63
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
lri_environment_types::lri_environment_type
Definition lri_environment_types.F:271
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
particle_types::particle_type
Definition particle_types.F:35
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56
virial_types::virial_type
Definition virial_types.F:26