(git:d3d49ac)
Loading...
Searching...
No Matches
qs_force.F
Go to the documentation of this file.
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) THEN
231 CALL velocity_gauge_nl_force(qs_env, particle_set)
232 END IF
233 END IF
234 ! from an eventual Mulliken restraint
235 IF (dft_control%qs_control%mulliken_restraint) THEN
236 NULLIFY (matrix_w, matrix_s, rho)
237 CALL get_qs_env(qs_env, &
238 matrix_w=matrix_w, &
239 matrix_s=matrix_s, &
240 rho=rho)
241 NULLIFY (rho_ao)
242 CALL qs_rho_get(rho, rho_ao=rho_ao)
243 CALL mulliken_restraint(dft_control%qs_control%mulliken_restraint_control, &
244 para_env, matrix_s(1)%matrix, rho_ao, w_matrix=matrix_w)
245 END IF
246 ! Add non-Pulay contribution of DFT+U to W matrix, since it has also to be
247 ! digested with overlap matrix derivatives
248 IF (dft_control%dft_plus_u) THEN
249 NULLIFY (matrix_w_kp)
250 CALL get_qs_env(qs_env, matrix_w_kp=matrix_w_kp)
251 CALL plus_u(qs_env=qs_env, matrix_w=matrix_w_kp)
252 END IF
253
254 ! Write W Matrix to output (if requested)
255 CALL get_qs_env(qs_env, has_unit_metric=has_unit_metric)
256 IF (.NOT. has_unit_metric) THEN
257 NULLIFY (matrix_w_kp)
258 CALL get_qs_env(qs_env, matrix_w_kp=matrix_w_kp)
259 nspin = SIZE(matrix_w_kp, 1)
260 DO ispin = 1, nspin
261 IF (btest(cp_print_key_should_output(logger%iter_info, &
262 qs_env%input, "DFT%PRINT%AO_MATRICES/W_MATRIX"), cp_p_file)) THEN
263 iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/W_MATRIX", &
264 extension=".Log")
265 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
266 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
267 after = min(max(after, 1), 16)
268 DO ic = 1, SIZE(matrix_w_kp, 2)
269 CALL cp_dbcsr_write_sparse_matrix(matrix_w_kp(ispin, ic)%matrix, 4, after, qs_env, &
270 para_env, output_unit=iw, omit_headers=omit_headers)
271 END DO
272 CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
273 "DFT%PRINT%AO_MATRICES/W_MATRIX")
274 END IF
275 END DO
276 END IF
277
278 ! Check if energy correction should be skipped
279 perform_ec = .false.
280 IF (qs_env%energy_correction) THEN
281 CALL get_qs_env(qs_env, ec_env=ec_env)
282 IF (.NOT. ec_env%do_skip) perform_ec = .true.
283 END IF
284
285 ! Compute core forces (also overwrites matrix_w)
286 IF (dft_control%qs_control%semi_empirical) THEN
287 CALL build_se_core_matrix(qs_env=qs_env, para_env=para_env, &
288 calculate_forces=.true.)
289 CALL se_core_core_interaction(qs_env, para_env, calculate_forces=.true.)
290 ELSE IF (dft_control%qs_control%dftb) THEN
291 CALL build_dftb_matrices(qs_env=qs_env, para_env=para_env, &
292 calculate_forces=.true.)
293 CALL calculate_dftb_dispersion(qs_env=qs_env, para_env=para_env, &
294 calculate_forces=.true.)
295 ELSE IF (dft_control%qs_control%xtb) THEN
296 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
297 CALL build_tblite_matrices(qs_env=qs_env, calculate_forces=.true.)
298 ELSE
299 CALL build_xtb_matrices(qs_env=qs_env, calculate_forces=.true.)
300 END IF
301 ELSE IF (perform_ec) THEN
302 ! Calculates core and grid based forces
303 CALL energy_correction(qs_env, ec_init=.false., calculate_forces=.true.)
304 ELSE
305 ! Dispersion energy and forces are calculated in qs_energy?
306 CALL build_core_hamiltonian_matrix(qs_env=qs_env, calculate_forces=.true.)
307 ! The above line reset the core H, which should be re-updated in case a TD field is applied:
308 IF (qs_env%run_rtp) THEN
309 IF (dft_control%apply_efield_field) THEN
310 CALL efield_potential_lengh_gauge(qs_env)
311 END IF
312 IF (dft_control%rtp_control%velocity_gauge) THEN
313 CALL velocity_gauge_ks_matrix(qs_env, subtract_nl_term=.false.)
314 END IF
315
316 END IF
317 CALL calculate_ecore_self(qs_env)
318 CALL calculate_ecore_overlap(qs_env, para_env, calculate_forces=.true.)
319 CALL calculate_ecore_efield(qs_env, calculate_forces=.true.)
320 !swap external_e_potential before external_c_potential, to ensure
321 !that external potential on grid is loaded before calculating energy of cores
322 CALL external_e_potential(qs_env)
323 IF (.NOT. dft_control%qs_control%gapw) THEN
324 CALL external_c_potential(qs_env, calculate_forces=.true.)
325 END IF
326 ! RIGPW matrices
327 IF (dft_control%qs_control%rigpw) THEN
328 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
329 CALL build_ri_matrices(lri_env, qs_env, calculate_forces=.true.)
330 END IF
331 END IF
332
333 ! MP2 Code
334 IF (ASSOCIATED(qs_env%mp2_env)) THEN
335 NULLIFY (energy)
336 CALL get_qs_env(qs_env, energy=energy)
337 CALL qs_scf_compute_properties(qs_env, wf_type='MP2 ', do_mp2=.true.)
338 CALL qs_ks_update_qs_env(qs_env, just_energy=.true.)
339 energy%total = energy%total + energy%mp2
340
341 IF ((qs_env%mp2_env%method == ri_mp2_method_gpw .OR. qs_env%mp2_env%method == ri_mp2_laplace .OR. &
342 qs_env%mp2_env%method == ri_rpa_method_gpw) &
343 .AND. .NOT. qs_env%mp2_env%do_im_time) THEN
344 CALL update_mp2_forces(qs_env)
345 END IF
346
347 !RPA EXX energy and forces
348 IF (qs_env%mp2_env%method == ri_rpa_method_gpw) THEN
349 do_exx = .false.
350 hfx_sections => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
351 CALL section_vals_get(hfx_sections, explicit=do_exx)
352 IF (do_exx) THEN
353 do_gw = qs_env%mp2_env%ri_rpa%do_ri_g0w0
354 do_admm = qs_env%mp2_env%ri_rpa%do_admm
355 reuse_hfx = qs_env%mp2_env%ri_rpa%reuse_hfx
356 do_im_time = qs_env%mp2_env%do_im_time
357 output_unit = cp_logger_get_default_io_unit()
358 dummy_real = 0.0_dp
359
360 CALL calculate_exx(qs_env=qs_env, &
361 unit_nr=output_unit, &
362 hfx_sections=hfx_sections, &
363 x_data=qs_env%mp2_env%ri_rpa%x_data, &
364 do_gw=do_gw, &
365 do_admm=do_admm, &
366 calc_forces=.true., &
367 reuse_hfx=reuse_hfx, &
368 do_im_time=do_im_time, &
369 e_ex_from_gw=dummy_real, &
370 e_admm_from_gw=dummy_real2, &
371 t3=dummy_real)
372 END IF
373 END IF
374 ELSE IF (perform_ec) THEN
375 ! energy correction forces postponed
376 ELSE IF (qs_env%harris_method) THEN
377 ! Harris method forces already done in harris_energy_correction
378 ELSE
379 ! Compute grid-based forces
380 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.true.)
381 END IF
382
383 ! Excited state forces
384 ! Solve the response linear equation system for the Z-vector method
385 ! and calculate remaining terms of the force
386 CALL excited_state_energy(qs_env, calculate_forces=.true.)
387
388 ! replicate forces (get current pointer)
389 NULLIFY (force)
390 CALL get_qs_env(qs_env=qs_env, force=force)
391 CALL replicate_qs_force(force, para_env)
392
393 DO iatom = 1, natom
394 ikind = kind_of(iatom)
395 i = atom_of_kind(iatom)
396 ! XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
397 ! the force is - dE/dR, what is called force is actually the gradient
398 ! Things should have the right name
399 ! The minus sign below is a hack
400 ! XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
401 force(ikind)%other(1:3, i) = -particle_set(iatom)%f(1:3) + force(ikind)%ch_pulay(1:3, i)
402 force(ikind)%total(1:3, i) = force(ikind)%total(1:3, i) + force(ikind)%other(1:3, i)
403 particle_set(iatom)%f = -force(ikind)%total(1:3, i)
404 END DO
405
406 NULLIFY (cell, virial, energy)
407 CALL get_qs_env(qs_env=qs_env, cell=cell, virial=virial, energy=energy)
408 IF (virial%pv_availability) THEN
409 CALL para_env%sum(virial%pv_overlap)
410 CALL para_env%sum(virial%pv_ekinetic)
411 CALL para_env%sum(virial%pv_ppl)
412 CALL para_env%sum(virial%pv_ppnl)
413 CALL para_env%sum(virial%pv_ecore_overlap)
414 CALL para_env%sum(virial%pv_ehartree)
415 CALL para_env%sum(virial%pv_exc)
416 CALL para_env%sum(virial%pv_exx)
417 CALL para_env%sum(virial%pv_vdw)
418 CALL para_env%sum(virial%pv_mp2)
419 CALL para_env%sum(virial%pv_nlcc)
420 CALL para_env%sum(virial%pv_gapw)
421 CALL para_env%sum(virial%pv_lrigpw)
422 CALL para_env%sum(virial%pv_virial)
423 CALL symmetrize_virial(virial)
424 ! Add the volume terms of the virial
425 IF ((.NOT. virial%pv_numer) .AND. &
426 (.NOT. (dft_control%qs_control%dftb .OR. &
427 dft_control%qs_control%xtb .OR. &
428 dft_control%qs_control%semi_empirical))) THEN
429
430 ! Harris energy correction requires volume terms from
431 ! 1) Harris functional contribution, and
432 ! 2) Linear Response solver
433 IF (perform_ec) THEN
434 CALL get_qs_env(qs_env, ec_env=ec_env)
435 energy%hartree = ec_env%ehartree
436 energy%exc = ec_env%exc
437 IF (dft_control%do_admm) THEN
438 energy%exc_aux_fit = ec_env%exc_aux_fit
439 END IF
440 END IF
441 DO i = 1, 3
442 virial%pv_ehartree(i, i) = virial%pv_ehartree(i, i) &
443 - 2.0_dp*(energy%hartree + energy%sccs_pol)
444 virial%pv_virial(i, i) = virial%pv_virial(i, i) - energy%exc &
445 - 2.0_dp*(energy%hartree + energy%sccs_pol)
446 virial%pv_exc(i, i) = virial%pv_exc(i, i) - energy%exc
447 IF (dft_control%do_admm) THEN
448 virial%pv_exc(i, i) = virial%pv_exc(i, i) - energy%exc_aux_fit
449 virial%pv_virial(i, i) = virial%pv_virial(i, i) - energy%exc_aux_fit
450 END IF
451 ! The factor 2 is a hack. It compensates the plus sign in h_stress/pw_poisson_solve.
452 ! The sign in pw_poisson_solve is correct for FIST, but not for QS.
453 ! There should be a more elegant solution to that ...
454 END DO
455 END IF
456 IF ((.NOT. virial%pv_numer) .AND. count(cell%perd /= 0) == 2) THEN
457 SELECT CASE (dft_control%qs_control%method_id)
458 CASE (do_method_gapw, do_method_gapw_xc, do_method_gpw, &
459 do_method_lrigpw, do_method_ofgpw, do_method_rigpw)
460 CALL project_virial_to_periodic_subspace(virial, cell%perd)
461 END SELECT
462 END IF
463 END IF
464
465 IF (dft_control%qs_control%xtb .AND. dft_control%qs_control%xtb_control%do_tblite) THEN
466 CALL tb_reference_cli_compare(qs_env)
467 END IF
468
469 output_unit = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%DERIVATIVES", &
470 extension=".Log")
471 print_section => section_vals_get_subs_vals(qs_env%input, "DFT%PRINT%DERIVATIVES")
472 IF (dft_control%qs_control%semi_empirical) THEN
473 CALL write_forces(force, atomic_kind_set, 2, output_unit=output_unit, &
474 print_section=print_section)
475 ELSE IF (dft_control%qs_control%dftb) 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%xtb) THEN
479 CALL write_forces(force, atomic_kind_set, 4, output_unit=output_unit, &
480 print_section=print_section)
481 ELSE IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
482 CALL write_forces(force, atomic_kind_set, 1, output_unit=output_unit, &
483 print_section=print_section)
484 ELSE
485 CALL write_forces(force, atomic_kind_set, 0, output_unit=output_unit, &
486 print_section=print_section)
487 END IF
488 CALL cp_print_key_finished_output(output_unit, logger, qs_env%input, &
489 "DFT%PRINT%DERIVATIVES")
490
491 ! deallocate W Matrix:
492 NULLIFY (ks_env, matrix_w_kp)
493 CALL get_qs_env(qs_env=qs_env, &
494 matrix_w_kp=matrix_w_kp, &
495 ks_env=ks_env)
496 CALL dbcsr_deallocate_matrix_set(matrix_w_kp)
497 NULLIFY (matrix_w_kp)
498 CALL set_ks_env(ks_env, matrix_w_kp=matrix_w_kp)
499
500 DEALLOCATE (atom_of_kind, kind_of)
501
502 CALL timestop(handle)
503
504 END SUBROUTINE qs_forces
505
506! **************************************************************************************************
507!> \brief Write a Quickstep force data structure to output unit
508!> \param qs_force ...
509!> \param atomic_kind_set ...
510!> \param ftype ...
511!> \param output_unit ...
512!> \param print_section ...
513!> \date 05.06.2002
514!> \author MK
515!> \version 1.0
516! **************************************************************************************************
517 SUBROUTINE write_forces(qs_force, atomic_kind_set, ftype, output_unit, &
518 print_section)
519
520 TYPE(qs_force_type), DIMENSION(:), POINTER :: qs_force
521 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
522 INTEGER, INTENT(IN) :: ftype, output_unit
523 TYPE(section_vals_type), POINTER :: print_section
524
525 CHARACTER(LEN=13) :: fmtstr5
526 CHARACTER(LEN=15) :: fmtstr4
527 CHARACTER(LEN=20) :: fmtstr3
528 CHARACTER(LEN=35) :: fmtstr2
529 CHARACTER(LEN=48) :: fmtstr1
530 INTEGER :: i, iatom, ikind, my_ftype, natom, ndigits
531 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
532 REAL(kind=dp), DIMENSION(3) :: grand_total
533
534 IF (output_unit > 0) THEN
535
536 IF (.NOT. ASSOCIATED(qs_force)) THEN
537 CALL cp_abort(__location__, &
538 "The qs_force pointer is not associated "// &
539 "and cannot be printed")
540 END IF
541
542 CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, atom_of_kind=atom_of_kind, &
543 kind_of=kind_of, natom=natom)
544
545 ! Variable precision output of the forces
546 CALL section_vals_val_get(print_section, "NDIGITS", &
547 i_val=ndigits)
548
549 fmtstr1 = "(/,/,T2,A,/,/,T3,A,T11,A,T23,A,T40,A1,2( X,A1))"
550 WRITE (unit=fmtstr1(41:42), fmt="(I2)") ndigits + 5
551
552 fmtstr2 = "(/,(T2,I5,4X,I4,T18,A,T34,3F . ))"
553 WRITE (unit=fmtstr2(32:33), fmt="(I2)") ndigits
554 WRITE (unit=fmtstr2(29:30), fmt="(I2)") ndigits + 6
555
556 fmtstr3 = "(/,T3,A,T34,3F . )"
557 WRITE (unit=fmtstr3(18:19), fmt="(I2)") ndigits
558 WRITE (unit=fmtstr3(15:16), fmt="(I2)") ndigits + 6
559
560 fmtstr4 = "((T34,3F . ))"
561 WRITE (unit=fmtstr4(12:13), fmt="(I2)") ndigits
562 WRITE (unit=fmtstr4(9:10), fmt="(I2)") ndigits + 6
563
564 fmtstr5 = "(/T2,A//T3,A)"
565
566 WRITE (unit=output_unit, fmt=fmtstr1) &
567 "FORCES [a.u.]", "Atom", "Kind", "Component", "X", "Y", "Z"
568
569 grand_total(:) = 0.0_dp
570
571 my_ftype = ftype
572
573 SELECT CASE (my_ftype)
574 CASE DEFAULT
575 DO iatom = 1, natom
576 ikind = kind_of(iatom)
577 i = atom_of_kind(iatom)
578 WRITE (unit=output_unit, fmt=fmtstr2) &
579 iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
580 grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
581 END DO
582 CASE (0)
583 DO iatom = 1, natom
584 ikind = kind_of(iatom)
585 i = atom_of_kind(iatom)
586 WRITE (unit=output_unit, fmt=fmtstr2) &
587 iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
588 iatom, ikind, " overlap_admm", qs_force(ikind)%overlap_admm(1:3, i), &
589 iatom, ikind, " kinetic", qs_force(ikind)%kinetic(1:3, i), &
590 iatom, ikind, " gth_ppl", qs_force(ikind)%gth_ppl(1:3, i), &
591 iatom, ikind, " gth_nlcc", qs_force(ikind)%gth_nlcc(1:3, i), &
592 iatom, ikind, " gth_ppnl", qs_force(ikind)%gth_ppnl(1:3, i), &
593 iatom, ikind, " core_overlap", qs_force(ikind)%core_overlap(1:3, i), &
594 iatom, ikind, " rho_core", qs_force(ikind)%rho_core(1:3, i), &
595 iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
596 iatom, ikind, " rho_lri_elec", qs_force(ikind)%rho_lri_elec(1:3, i), &
597 iatom, ikind, " ch_pulay", qs_force(ikind)%ch_pulay(1:3, i), &
598 iatom, ikind, " dispersion", qs_force(ikind)%dispersion(1:3, i), &
599 iatom, ikind, " gCP", qs_force(ikind)%gcp(1:3, i), &
600 iatom, ikind, " other", qs_force(ikind)%other(1:3, i), &
601 iatom, ikind, " fock_4c", qs_force(ikind)%fock_4c(1:3, i), &
602 iatom, ikind, " ehrenfest", qs_force(ikind)%ehrenfest(1:3, i), &
603 iatom, ikind, " efield", qs_force(ikind)%efield(1:3, i), &
604 iatom, ikind, " eev", qs_force(ikind)%eev(1:3, i), &
605 iatom, ikind, " mp2_non_sep", qs_force(ikind)%mp2_non_sep(1:3, i), &
606 iatom, ikind, " tensorial_u", qs_force(ikind)%tensorial_u(1:3, i), &
607 iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
608 grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
609 END DO
610 CASE (1)
611 DO iatom = 1, natom
612 ikind = kind_of(iatom)
613 i = atom_of_kind(iatom)
614 WRITE (unit=output_unit, fmt=fmtstr2) &
615 iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
616 iatom, ikind, " overlap_admm", qs_force(ikind)%overlap_admm(1:3, i), &
617 iatom, ikind, " kinetic", qs_force(ikind)%kinetic(1:3, i), &
618 iatom, ikind, " gth_ppl", qs_force(ikind)%gth_ppl(1:3, i), &
619 iatom, ikind, " gth_nlcc", qs_force(ikind)%gth_nlcc(1:3, i), &
620 iatom, ikind, " gth_ppnl", qs_force(ikind)%gth_ppnl(1:3, i), &
621 iatom, ikind, " all_potential", qs_force(ikind)%all_potential(1:3, i), &
622 iatom, ikind, "cneo_potential", qs_force(ikind)%cneo_potential(1:3, i), &
623 iatom, ikind, " core_overlap", qs_force(ikind)%core_overlap(1:3, i), &
624 iatom, ikind, " rho_core", qs_force(ikind)%rho_core(1:3, i), &
625 iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
626 iatom, ikind, " rho_lri_elec", qs_force(ikind)%rho_lri_elec(1:3, i), &
627 iatom, ikind, " rho_cneo_nuc", qs_force(ikind)%rho_cneo_nuc(1:3, i), &
628 iatom, ikind, " vhxc_atom", qs_force(ikind)%vhxc_atom(1:3, i), &
629 iatom, ikind, " g0s_Vh_elec", qs_force(ikind)%g0s_Vh_elec(1:3, i), &
630 iatom, ikind, " ch_pulay", qs_force(ikind)%ch_pulay(1:3, i), &
631 iatom, ikind, " dispersion", qs_force(ikind)%dispersion(1:3, i), &
632 iatom, ikind, " gCP", qs_force(ikind)%gcp(1:3, i), &
633 iatom, ikind, " fock_4c", qs_force(ikind)%fock_4c(1:3, i), &
634 iatom, ikind, " ehrenfest", qs_force(ikind)%ehrenfest(1:3, i), &
635 iatom, ikind, " efield", qs_force(ikind)%efield(1:3, i), &
636 iatom, ikind, " eev", qs_force(ikind)%eev(1:3, i), &
637 iatom, ikind, " mp2_non_sep", qs_force(ikind)%mp2_non_sep(1:3, i), &
638 iatom, ikind, " tensorial_u", qs_force(ikind)%tensorial_u(1:3, i), &
639 iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
640 grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
641 END DO
642 CASE (2)
643 DO iatom = 1, natom
644 ikind = kind_of(iatom)
645 i = atom_of_kind(iatom)
646 WRITE (unit=output_unit, fmt=fmtstr2) &
647 iatom, ikind, " all_potential", qs_force(ikind)%all_potential(1:3, i), &
648 iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
649 iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
650 grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
651 END DO
652 CASE (3)
653 DO iatom = 1, natom
654 ikind = kind_of(iatom)
655 i = atom_of_kind(iatom)
656 WRITE (unit=output_unit, fmt=fmtstr2) &
657 iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
658 iatom, ikind, "overlap_admm", qs_force(ikind)%overlap_admm(1:3, i), &
659 iatom, ikind, " kinetic", qs_force(ikind)%kinetic(1:3, i), &
660 iatom, ikind, " gth_ppl", qs_force(ikind)%gth_ppl(1:3, i), &
661 iatom, ikind, " gth_nlcc", qs_force(ikind)%gth_nlcc(1:3, i), &
662 iatom, ikind, " gth_ppnl", qs_force(ikind)%gth_ppnl(1:3, i), &
663 iatom, ikind, " core_overlap", qs_force(ikind)%core_overlap(1:3, i), &
664 iatom, ikind, " rho_core", qs_force(ikind)%rho_core(1:3, i), &
665 iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
666 iatom, ikind, " ch_pulay", qs_force(ikind)%ch_pulay(1:3, i), &
667 iatom, ikind, " fock_4c", qs_force(ikind)%fock_4c(1:3, i), &
668 iatom, ikind, " mp2_non_sep", qs_force(ikind)%mp2_non_sep(1:3, i), &
669 iatom, ikind, " tensorial_u", qs_force(ikind)%tensorial_u(1:3, i), &
670 iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
671 grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
672 END DO
673 CASE (4)
674 DO iatom = 1, natom
675 ikind = kind_of(iatom)
676 i = atom_of_kind(iatom)
677 WRITE (unit=output_unit, fmt=fmtstr2) &
678 iatom, ikind, " all_potential", qs_force(ikind)%all_potential(1:3, i), &
679 iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
680 iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
681 iatom, ikind, " repulsive", qs_force(ikind)%repulsive(1:3, i), &
682 iatom, ikind, " dispersion", qs_force(ikind)%dispersion(1:3, i), &
683 iatom, ikind, " efield", qs_force(ikind)%efield(1:3, i), &
684 iatom, ikind, " ehrenfest", qs_force(ikind)%ehrenfest(1:3, i), &
685 iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
686 grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
687 END DO
688 CASE (5)
689 DO iatom = 1, natom
690 ikind = kind_of(iatom)
691 i = atom_of_kind(iatom)
692 WRITE (unit=output_unit, fmt=fmtstr2) &
693 iatom, ikind, " overlap", qs_force(ikind)%overlap(1:3, i), &
694 iatom, ikind, " kinetic", qs_force(ikind)%kinetic(1:3, i), &
695 iatom, ikind, " rho_elec", qs_force(ikind)%rho_elec(1:3, i), &
696 iatom, ikind, " dispersion", qs_force(ikind)%dispersion(1:3, i), &
697 iatom, ikind, " all potential", qs_force(ikind)%all_potential(1:3, i), &
698 iatom, ikind, " other", qs_force(ikind)%other(1:3, i), &
699 iatom, ikind, " total", qs_force(ikind)%total(1:3, i)
700 grand_total(1:3) = grand_total(1:3) + qs_force(ikind)%total(1:3, i)
701 END DO
702 END SELECT
703
704 WRITE (unit=output_unit, fmt=fmtstr3) "Sum of total", grand_total(1:3)
705
706 DEALLOCATE (atom_of_kind)
707 DEALLOCATE (kind_of)
708
709 END IF
710
711 END SUBROUTINE write_forces
712
713END 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:371
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
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:523
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:1073
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:107
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:197
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:18
input_constants::do_method_ofgpw
integer, parameter, public do_method_ofgpw
Definition input_constants.F:263
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:263
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:263
input_constants::ri_rpa_method_gpw
integer, parameter, public ri_rpa_method_gpw
Definition input_constants.F:1103
input_constants::ri_mp2_method_gpw
integer, parameter, public ri_mp2_method_gpw
Definition input_constants.F:1103
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:263
input_constants::ri_mp2_laplace
integer, parameter, public ri_mp2_laplace
Definition input_constants.F:1103
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:263
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition input_constants.F:263
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:735
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:708
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:1052
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:1283
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:154
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, matrix_vhxc, 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:534
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:387
qs_force_types::zero_qs_force
subroutine, public zero_qs_force(qs_force)
Initialize a Quickstep force data structure.
Definition qs_force_types.F:268
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:82
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:1540
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_vhxc, 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:591
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:229
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:220
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:914
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:3824
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:757
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:750
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:222
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