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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 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
99CONTAINS
100
101! **************************************************************************************************
102!> \brief ...
103!> \param qs_env ...
104!> \param calc_force ...
105!> \param consistent_energies ...
106!> \param linres ...
107! **************************************************************************************************
108 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 qs_env%linres_run = linres
113 IF (calc_force) THEN
114 CALL qs_forces(qs_env)
115 ELSE
116 CALL qs_energies(qs_env, calc_forces=.false., &
117 consistent_energies=consistent_energies)
118 END IF
119
120 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 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 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 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
144 TYPE(cp_logger_type), POINTER :: logger
145 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_w, rho_ao
146 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 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
152 TYPE(qs_energy_type), POINTER :: energy
153 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 CALL timeset(routinen, handle)
161 NULLIFY (logger)
162 logger => cp_get_default_logger()
163
164 ! rebuild plane wave environment
165 CALL qs_env_rebuild_pw_env(qs_env)
166
167 ! zero out the forces in particle set
168 CALL get_qs_env(qs_env, particle_set=particle_set)
169 natom = SIZE(particle_set)
170 DO iatom = 1, natom
171 particle_set(iatom)%f = 0.0_dp
172 END DO
173
174 ! get atom mapping
175 NULLIFY (atomic_kind_set)
176 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 kind_of=kind_of)
180
181 NULLIFY (force, subsys, dft_control)
182 CALL get_qs_env(qs_env, &
183 force=force, &
184 subsys=subsys, &
185 dft_control=dft_control)
186 IF (.NOT. ASSOCIATED(force)) THEN
187 ! *** Allocate the force data structure ***
188 nkind = SIZE(atomic_kind_set)
189 CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, natom_of_kind=natom_of_kind)
190 CALL allocate_qs_force(force, natom_of_kind)
191 DEALLOCATE (natom_of_kind)
192 CALL qs_subsys_set(subsys, force=force)
193 END IF
194 CALL zero_qs_force(force)
195
196 ! Check if CDFT potential is needed and save it until forces have been calculated
197 IF (dft_control%qs_control%cdft) THEN
198 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 CALL qs_energies(qs_env, calc_forces=.true.)
203
204 NULLIFY (para_env)
205 CALL get_qs_env(qs_env, &
206 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 IF (qs_env%run_rtp) THEN
211 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 matrix_s=matrix_s)
216 CALL dbcsr_allocate_matrix_set(matrix_w, dft_control%nspins)
217 DO ispin = 1, dft_control%nspins
218 ALLOCATE (matrix_w(ispin)%matrix)
219 CALL dbcsr_copy(matrix_w(ispin)%matrix, matrix_s(1)%matrix, &
220 name="W MATRIX")
221 CALL dbcsr_set(matrix_w(ispin)%matrix, 0.0_dp)
222 END DO
223 CALL set_ks_env(ks_env, matrix_w=matrix_w)
224
225 CALL calc_c_mat_force(qs_env)
226 IF (dft_control%do_admm) CALL rt_admm_force(qs_env)
227 IF (dft_control%rtp_control%velocity_gauge .AND. dft_control%rtp_control%nl_gauge_transform) &
228 CALL velocity_gauge_nl_force(qs_env, particle_set)
229 END IF
230 ! from an eventual Mulliken restraint
231 IF (dft_control%qs_control%mulliken_restraint) THEN
232 NULLIFY (matrix_w, matrix_s, rho)
233 CALL get_qs_env(qs_env, &
234 matrix_w=matrix_w, &
235 matrix_s=matrix_s, &
236 rho=rho)
237 NULLIFY (rho_ao)
238 CALL qs_rho_get(rho, rho_ao=rho_ao)
239 CALL mulliken_restraint(dft_control%qs_control%mulliken_restraint_control, &
240 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 IF (dft_control%dft_plus_u) THEN
245 NULLIFY (matrix_w_kp)
246 CALL get_qs_env(qs_env, matrix_w_kp=matrix_w_kp)
247 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 CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric)
252 IF (.NOT. has_unit_metric) THEN
253 NULLIFY (matrix_w_kp)
254 CALL get_qs_env(qs_env, matrix_w_kp=matrix_w_kp)
255 nspin = SIZE(matrix_w_kp, 1)
256 DO ispin = 1, nspin
257 IF (btest(cp_print_key_should_output(logger%iter_info, &
258 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 extension=".Log")
261 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
262 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
263 after = min(max(after, 1), 16)
264 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 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 "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 perform_ec = .false.
276 IF (qs_env%energy_correction) THEN
277 CALL get_qs_env(qs_env, ec_env=ec_env)
278 IF (.NOT. ec_env%do_skip) perform_ec = .true.
279 END IF
280
281 ! Compute core forces (also overwrites matrix_w)
282 IF (dft_control%qs_control%semi_empirical) THEN
283 CALL build_se_core_matrix(qs_env=qs_env, para_env=para_env, &
284 calculate_forces=.true.)
285 CALL se_core_core_interaction(qs_env, para_env, calculate_forces=.true.)
286 ELSEIF (dft_control%qs_control%dftb) THEN
287 CALL build_dftb_matrices(qs_env=qs_env, para_env=para_env, &
288 calculate_forces=.true.)
289 CALL calculate_dftb_dispersion(qs_env=qs_env, para_env=para_env, &
290 calculate_forces=.true.)
291 ELSEIF (dft_control%qs_control%xtb) THEN
292 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
293 CALL build_tblite_matrices(qs_env=qs_env, calculate_forces=.true.)
294 ELSE
295 CALL build_xtb_matrices(qs_env=qs_env, calculate_forces=.true.)
296 END IF
297 ELSEIF (perform_ec) THEN
298 ! Calculates core and grid based forces
299 CALL energy_correction(qs_env, ec_init=.false., calculate_forces=.true.)
300 ELSE
301 ! Dispersion energy and forces are calculated in qs_energy?
302 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 IF (qs_env%run_rtp) THEN
305 IF (dft_control%apply_efield_field) &
306 CALL efield_potential_lengh_gauge(qs_env)
307 IF (dft_control%rtp_control%velocity_gauge) &
308 CALL velocity_gauge_ks_matrix(qs_env, subtract_nl_term=.false.)
309
310 END IF
311 CALL calculate_ecore_self(qs_env)
312 CALL calculate_ecore_overlap(qs_env, para_env, calculate_forces=.true.)
313 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 CALL external_e_potential(qs_env)
317 IF (.NOT. dft_control%qs_control%gapw) THEN
318 CALL external_c_potential(qs_env, calculate_forces=.true.)
319 END IF
320 ! RIGPW matrices
321 IF (dft_control%qs_control%rigpw) THEN
322 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
323 CALL build_ri_matrices(lri_env, qs_env, calculate_forces=.true.)
324 END IF
325 END IF
326
327 ! MP2 Code
328 IF (ASSOCIATED(qs_env%mp2_env)) THEN
329 NULLIFY (energy)
330 CALL get_qs_env(qs_env, energy=energy)
331 CALL qs_scf_compute_properties(qs_env, wf_type='MP2 ', do_mp2=.true.)
332 CALL qs_ks_update_qs_env(qs_env, just_energy=.true.)
333 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 .AND. .NOT. qs_env%mp2_env%do_im_time) THEN
338 CALL update_mp2_forces(qs_env)
339 END IF
340
341 !RPA EXX energy and forces
342 IF (qs_env%mp2_env%method == ri_rpa_method_gpw) THEN
343 do_exx = .false.
344 hfx_sections => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
345 CALL section_vals_get(hfx_sections, explicit=do_exx)
346 IF (do_exx) THEN
347 do_gw = qs_env%mp2_env%ri_rpa%do_ri_g0w0
348 do_admm = qs_env%mp2_env%ri_rpa%do_admm
349 reuse_hfx = qs_env%mp2_env%ri_rpa%reuse_hfx
350 do_im_time = qs_env%mp2_env%do_im_time
351 output_unit = cp_logger_get_default_io_unit()
352 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 t3=dummy_real)
366 END IF
367 END IF
368 ELSEIF (perform_ec) THEN
369 ! energy correction forces postponed
370 ELSEIF (qs_env%harris_method) THEN
371 ! Harris method forces already done in harris_energy_correction
372 ELSE
373 ! Compute grid-based forces
374 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 CALL excited_state_energy(qs_env, calculate_forces=.true.)
381
382 ! replicate forces (get current pointer)
383 NULLIFY (force)
384 CALL get_qs_env(qs_env=qs_env, force=force)
385 CALL replicate_qs_force(force, para_env)
386
387 DO iatom = 1, natom
388 ikind = kind_of(iatom)
389 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 force(ikind)%other(1:3, i) = -particle_set(iatom)%f(1:3) + force(ikind)%ch_pulay(1:3, i)
396 force(ikind)%total(1:3, i) = force(ikind)%total(1:3, i) + force(ikind)%other(1:3, i)
397 particle_set(iatom)%f = -force(ikind)%total(1:3, i)
398 END DO
399
400 NULLIFY (virial, energy)
401 CALL get_qs_env(qs_env=qs_env, virial=virial, energy=energy)
402 IF (virial%pv_availability) THEN
403 CALL para_env%sum(virial%pv_overlap)
404 CALL para_env%sum(virial%pv_ekinetic)
405 CALL para_env%sum(virial%pv_ppl)
406 CALL para_env%sum(virial%pv_ppnl)
407 CALL para_env%sum(virial%pv_ecore_overlap)
408 CALL para_env%sum(virial%pv_ehartree)
409 CALL para_env%sum(virial%pv_exc)
410 CALL para_env%sum(virial%pv_exx)
411 CALL para_env%sum(virial%pv_vdw)
412 CALL para_env%sum(virial%pv_mp2)
413 CALL para_env%sum(virial%pv_nlcc)
414 CALL para_env%sum(virial%pv_gapw)
415 CALL para_env%sum(virial%pv_lrigpw)
416 CALL para_env%sum(virial%pv_virial)
417 CALL symmetrize_virial(virial)
418 ! Add the volume terms of the virial
419 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 IF (perform_ec) THEN
428 CALL get_qs_env(qs_env, ec_env=ec_env)
429 energy%hartree = ec_env%ehartree
430 energy%exc = ec_env%exc
431 IF (dft_control%do_admm) THEN
432 energy%exc_aux_fit = ec_env%exc_aux_fit
433 END IF
434 END IF
435 DO i = 1, 3
436 virial%pv_ehartree(i, i) = virial%pv_ehartree(i, i) &
437 - 2.0_dp*(energy%hartree + energy%sccs_pol)
438 virial%pv_virial(i, i) = virial%pv_virial(i, i) - energy%exc &
439 - 2.0_dp*(energy%hartree + energy%sccs_pol)
440 virial%pv_exc(i, i) = virial%pv_exc(i, i) - energy%exc
441 IF (dft_control%do_admm) THEN
442 virial%pv_exc(i, i) = virial%pv_exc(i, i) - energy%exc_aux_fit
443 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 IF (dft_control%qs_control%xtb .AND. dft_control%qs_control%xtb_control%do_tblite) THEN
453 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 extension=".Log")
458 print_section => section_vals_get_subs_vals(qs_env%input, "DFT%PRINT%DERIVATIVES")
459 IF (dft_control%qs_control%semi_empirical) THEN
460 CALL write_forces(force, atomic_kind_set, 2, output_unit=output_unit, &
461 print_section=print_section)
462 ELSE IF (dft_control%qs_control%dftb) THEN
463 CALL write_forces(force, atomic_kind_set, 4, output_unit=output_unit, &
464 print_section=print_section)
465 ELSE IF (dft_control%qs_control%xtb) THEN
466 CALL write_forces(force, atomic_kind_set, 4, output_unit=output_unit, &
467 print_section=print_section)
468 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 print_section=print_section)
471 ELSE
472 CALL write_forces(force, atomic_kind_set, 0, output_unit=output_unit, &
473 print_section=print_section)
474 END IF
475 CALL cp_print_key_finished_output(output_unit, logger, qs_env%input, &
476 "DFT%PRINT%DERIVATIVES")
477
478 ! deallocate W Matrix:
479 NULLIFY (ks_env, matrix_w_kp)
480 CALL get_qs_env(qs_env=qs_env, &
481 matrix_w_kp=matrix_w_kp, &
482 ks_env=ks_env)
483 CALL dbcsr_deallocate_matrix_set(matrix_w_kp)
484 NULLIFY (matrix_w_kp)
485 CALL set_ks_env(ks_env, matrix_w_kp=matrix_w_kp)
486
487 DEALLOCATE (atom_of_kind, kind_of)
488
489 CALL timestop(handle)
490
491 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 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 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
519 REAL(kind=dp), DIMENSION(3) :: grand_total
520
521 IF (output_unit > 0) THEN
522
523 IF (.NOT. ASSOCIATED(qs_force)) THEN
524 CALL cp_abort(__location__, &
525 "The qs_force pointer is not associated "// &
526 "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 kind_of=kind_of, natom=natom)
531
532 ! Variable precision output of the forces
533 CALL section_vals_val_get(print_section, "NDIGITS", &
534 i_val=ndigits)
535
536 fmtstr1 = "(/,/,T2,A,/,/,T3,A,T11,A,T23,A,T40,A1,2( X,A1))"
537 WRITE (unit=fmtstr1(41:42), fmt="(I2)") ndigits + 5
538
539 fmtstr2 = "(/,(T2,I5,4X,I4,T18,A,T34,3F . ))"
540 WRITE (unit=fmtstr2(32:33), fmt="(I2)") ndigits
541 WRITE (unit=fmtstr2(29:30), fmt="(I2)") ndigits + 6
542
543 fmtstr3 = "(/,T3,A,T34,3F . )"
544 WRITE (unit=fmtstr3(18:19), fmt="(I2)") ndigits
545 WRITE (unit=fmtstr3(15:16), fmt="(I2)") ndigits + 6
546
547 fmtstr4 = "((T34,3F . ))"
548 WRITE (unit=fmtstr4(12:13), fmt="(I2)") ndigits
549 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 "FORCES [a.u.]", "Atom", "Kind", "Component", "X", "Y", "Z"
555
556 grand_total(:) = 0.0_dp
557
558 my_ftype = ftype
559
560 SELECT CASE (my_ftype)
561 CASE DEFAULT
562 DO iatom = 1, natom
563 ikind = kind_of(iatom)
564 i = atom_of_kind(iatom)
565 WRITE (unit=output_unit, fmt=fmtstr2) &
566 iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
567 grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
568 END DO
569 CASE (0)
570 DO iatom = 1, natom
571 ikind = kind_of(iatom)
572 i = atom_of_kind(iatom)
573 WRITE (unit=output_unit, fmt=fmtstr2) &
574 iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
575 iatom, ikind, " overlap_admm", qs_force(ikind)%overlap_admm(1:3, i), &
576 iatom, ikind, " kinetic", qs_force(ikind)%kinetic(1:3, i), &
577 iatom, ikind, " gth_ppl", qs_force(ikind)%gth_ppl(1:3, i), &
578 iatom, ikind, " gth_nlcc", qs_force(ikind)%gth_nlcc(1:3, i), &
579 iatom, ikind, " gth_ppnl", qs_force(ikind)%gth_ppnl(1:3, i), &
580 iatom, ikind, " core_overlap", qs_force(ikind)%core_overlap(1:3, i), &
581 iatom, ikind, " rho_core", qs_force(ikind)%rho_core(1:3, i), &
582 iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
583 iatom, ikind, " rho_lri_elec", qs_force(ikind)%rho_lri_elec(1:3, i), &
584 iatom, ikind, " ch_pulay", qs_force(ikind)%ch_pulay(1:3, i), &
585 iatom, ikind, " dispersion", qs_force(ikind)%dispersion(1:3, i), &
586 iatom, ikind, " gCP", qs_force(ikind)%gcp(1:3, i), &
587 iatom, ikind, " other", qs_force(ikind)%other(1:3, i), &
588 iatom, ikind, " fock_4c", qs_force(ikind)%fock_4c(1:3, i), &
589 iatom, ikind, " ehrenfest", qs_force(ikind)%ehrenfest(1:3, i), &
590 iatom, ikind, " efield", qs_force(ikind)%efield(1:3, i), &
591 iatom, ikind, " eev", qs_force(ikind)%eev(1:3, i), &
592 iatom, ikind, " mp2_non_sep", qs_force(ikind)%mp2_non_sep(1:3, i), &
593 iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
594 grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
595 END DO
596 CASE (1)
597 DO iatom = 1, natom
598 ikind = kind_of(iatom)
599 i = atom_of_kind(iatom)
600 WRITE (unit=output_unit, fmt=fmtstr2) &
601 iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
602 iatom, ikind, " overlap_admm", qs_force(ikind)%overlap_admm(1:3, i), &
603 iatom, ikind, " kinetic", qs_force(ikind)%kinetic(1:3, i), &
604 iatom, ikind, " gth_ppl", qs_force(ikind)%gth_ppl(1:3, i), &
605 iatom, ikind, " gth_nlcc", qs_force(ikind)%gth_nlcc(1:3, i), &
606 iatom, ikind, " gth_ppnl", qs_force(ikind)%gth_ppnl(1:3, i), &
607 iatom, ikind, " all_potential", qs_force(ikind)%all_potential(1:3, i), &
608 iatom, ikind, "cneo_potential", qs_force(ikind)%cneo_potential(1:3, i), &
609 iatom, ikind, " core_overlap", qs_force(ikind)%core_overlap(1:3, i), &
610 iatom, ikind, " rho_core", qs_force(ikind)%rho_core(1:3, i), &
611 iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
612 iatom, ikind, " rho_lri_elec", qs_force(ikind)%rho_lri_elec(1:3, i), &
613 iatom, ikind, " rho_cneo_nuc", qs_force(ikind)%rho_cneo_nuc(1:3, i), &
614 iatom, ikind, " vhxc_atom", qs_force(ikind)%vhxc_atom(1:3, i), &
615 iatom, ikind, " g0s_Vh_elec", qs_force(ikind)%g0s_Vh_elec(1:3, i), &
616 iatom, ikind, " ch_pulay", qs_force(ikind)%ch_pulay(1:3, i), &
617 iatom, ikind, " dispersion", qs_force(ikind)%dispersion(1:3, i), &
618 iatom, ikind, " gCP", qs_force(ikind)%gcp(1:3, i), &
619 iatom, ikind, " fock_4c", qs_force(ikind)%fock_4c(1:3, i), &
620 iatom, ikind, " ehrenfest", qs_force(ikind)%ehrenfest(1:3, i), &
621 iatom, ikind, " efield", qs_force(ikind)%efield(1:3, i), &
622 iatom, ikind, " eev", qs_force(ikind)%eev(1:3, i), &
623 iatom, ikind, " mp2_non_sep", qs_force(ikind)%mp2_non_sep(1:3, i), &
624 iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
625 grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
626 END DO
627 CASE (2)
628 DO iatom = 1, natom
629 ikind = kind_of(iatom)
630 i = atom_of_kind(iatom)
631 WRITE (unit=output_unit, fmt=fmtstr2) &
632 iatom, ikind, " all_potential", qs_force(ikind)%all_potential(1:3, i), &
633 iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(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 (3)
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, " overlap", qs_force(ikind)%overlap(1:3, i), &
643 iatom, ikind, "overlap_admm", qs_force(ikind)%overlap_admm(1:3, i), &
644 iatom, ikind, " kinetic", qs_force(ikind)%kinetic(1:3, i), &
645 iatom, ikind, " gth_ppl", qs_force(ikind)%gth_ppl(1:3, i), &
646 iatom, ikind, " gth_nlcc", qs_force(ikind)%gth_nlcc(1:3, i), &
647 iatom, ikind, " gth_ppnl", qs_force(ikind)%gth_ppnl(1:3, i), &
648 iatom, ikind, " core_overlap", qs_force(ikind)%core_overlap(1:3, i), &
649 iatom, ikind, " rho_core", qs_force(ikind)%rho_core(1:3, i), &
650 iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
651 iatom, ikind, " ch_pulay", qs_force(ikind)%ch_pulay(1:3, i), &
652 iatom, ikind, " fock_4c", qs_force(ikind)%fock_4c(1:3, i), &
653 iatom, ikind, " mp2_non_sep", qs_force(ikind)%mp2_non_sep(1:3, i), &
654 iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
655 grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
656 END DO
657 CASE (4)
658 DO iatom = 1, natom
659 ikind = kind_of(iatom)
660 i = atom_of_kind(iatom)
661 WRITE (unit=output_unit, fmt=fmtstr2) &
662 iatom, ikind, " all_potential", qs_force(ikind)%all_potential(1:3, i), &
663 iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
664 iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
665 iatom, ikind, " repulsive", qs_force(ikind)%repulsive(1:3, i), &
666 iatom, ikind, " dispersion", qs_force(ikind)%dispersion(1:3, i), &
667 iatom, ikind, " efield", qs_force(ikind)%efield(1:3, i), &
668 iatom, ikind, " ehrenfest", qs_force(ikind)%ehrenfest(1:3, i), &
669 iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
670 grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
671 END DO
672 CASE (5)
673 DO iatom = 1, natom
674 ikind = kind_of(iatom)
675 i = atom_of_kind(iatom)
676 WRITE (unit=output_unit, fmt=fmtstr2) &
677 iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
678 iatom, ikind, " kinetic", qs_force(ikind)%kinetic(1:3, i), &
679 iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
680 iatom, ikind, " dispersion", qs_force(ikind)%dispersion(1:3, i), &
681 iatom, ikind, " all potential", qs_force(ikind)%all_potential(1:3, i), &
682 iatom, ikind, " other", qs_force(ikind)%other(1:3, i), &
683 iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
684 grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
685 END DO
686 END SELECT
687
688 WRITE (unit=output_unit, fmt=fmtstr3) "Sum of total", grand_total(1:3)
689
690 DEALLOCATE (atom_of_kind)
691 DEALLOCATE (kind_of)
692
693 END IF
694
695 END SUBROUTINE write_forces
696
697END 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
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:1194
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)
...
Definition cp_dbcsr_output.F:163
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:1063
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:187
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:65
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::ri_rpa_method_gpw
integer, parameter, public ri_rpa_method_gpw
Definition input_constants.F:1071
input_constants::ri_mp2_method_gpw
integer, parameter, public ri_mp2_method_gpw
Definition input_constants.F:1071
input_constants::ri_mp2_laplace
integer, parameter, public ri_mp2_laplace
Definition input_constants.F:1071
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:109
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:1115
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:699
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:3649
virial_types
Definition virial_types.F:13
virial_types::symmetrize_virial
subroutine, public symmetrize_virial(virial)
Symmetrize the virial components.
Definition virial_types.F:67
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
cp_control_types::dft_control_type
Definition cp_control_types.F:654
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