Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Interface for the force calculations
10 : !> \par History
11 : !> cjm, FEB-20-2001: pass variable box_ref
12 : !> cjm, SEPT-12-2002: major reorganization
13 : !> fawzi, APR-12-2003: introduced force_env (based on the work by CJM&JGH)
14 : !> fawzi, NOV-3-2004: reorganized interface for f77 interface
15 : !> \author fawzi
16 : ! **************************************************************************************************
17 : MODULE force_env_methods
18 : USE atprop_types, ONLY: atprop_init,&
19 : atprop_type
20 : USE bibliography, ONLY: Heaton_Burgess2007,&
21 : Huang2011,&
22 : cite_reference
23 : USE cell_methods, ONLY: cell_create,&
24 : init_cell
25 : USE cell_types, ONLY: cell_clone,&
26 : cell_release,&
27 : cell_sym_triclinic,&
28 : cell_type,&
29 : real_to_scaled,&
30 : scaled_to_real
31 : USE constraint_fxd, ONLY: fix_atom_control
32 : USE constraint_vsite, ONLY: vsite_force_control
33 : USE cp_blacs_env, ONLY: cp_blacs_env_type
34 : USE cp_control_types, ONLY: dft_control_type
35 : USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add
36 : USE cp_fm_types, ONLY: cp_fm_copy_general
37 : USE cp_iter_types, ONLY: cp_iteration_info_copy_iter
38 : USE cp_log_handling, ONLY: cp_add_default_logger,&
39 : cp_get_default_logger,&
40 : cp_logger_type,&
41 : cp_rm_default_logger,&
42 : cp_to_string
43 : USE cp_output_handling, ONLY: cp_p_file,&
44 : cp_print_key_finished_output,&
45 : cp_print_key_should_output,&
46 : cp_print_key_unit_nr,&
47 : low_print_level
48 : USE cp_result_methods, ONLY: cp_results_erase,&
49 : cp_results_mp_bcast,&
50 : get_results,&
51 : test_for_result
52 : USE cp_result_types, ONLY: cp_result_copy,&
53 : cp_result_create,&
54 : cp_result_p_type,&
55 : cp_result_release,&
56 : cp_result_type
57 : USE cp_subsys_types, ONLY: cp_subsys_get,&
58 : cp_subsys_p_type,&
59 : cp_subsys_set,&
60 : cp_subsys_type
61 : USE cp_units, ONLY: cp_unit_from_cp2k
62 : USE eip_environment_types, ONLY: eip_environment_type
63 : USE eip_silicon, ONLY: eip_bazant,&
64 : eip_lenosky,&
65 : eip_stillinger_weber,&
66 : eip_tersoff
67 : USE embed_types, ONLY: embed_env_type,&
68 : opt_dmfet_pot_type,&
69 : opt_embed_pot_type
70 : USE external_potential_methods, ONLY: add_external_potential
71 : USE fist_environment_types, ONLY: fist_environment_type
72 : USE fist_force, ONLY: fist_calc_energy_force
73 : USE force_env_types, ONLY: &
74 : force_env_get, force_env_get_natom, force_env_p_type, force_env_set, force_env_type, &
75 : use_eip_force, use_embed, use_fist_force, use_ipi, use_mixed_force, use_nnp_force, &
76 : use_prog_name, use_pwdft_force, use_qmmm, use_qmmmx, use_qs_force
77 : USE force_env_utils, ONLY: rescale_forces,&
78 : write_atener,&
79 : write_forces
80 : USE force_fields_util, ONLY: get_generic_info
81 : USE fp_methods, ONLY: fp_eval
82 : USE fparser, ONLY: EvalErrType,&
83 : evalf,&
84 : evalfd,&
85 : finalizef,&
86 : initf,&
87 : parsef
88 : USE global_types, ONLY: global_environment_type,&
89 : globenv_retain
90 : USE grrm_utils, ONLY: write_grrm
91 : USE input_constants, ONLY: &
92 : cell_opt_run, debug_run, dfet, dmfet, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
93 : do_method_lrigpw, do_method_ofgpw, do_method_rigpw, driver_run, ehrenfest, geo_opt_run, &
94 : mix_cdft, mix_coupled, mix_generic, mix_linear_combination, mix_minimum, mix_restrained, &
95 : mixed_cdft_serial, mol_dyn_run, use_bazant_eip, use_lenosky_eip, use_stillinger_weber_eip, &
96 : use_tersoff_eip
97 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
98 : section_vals_retain,&
99 : section_vals_type,&
100 : section_vals_val_get
101 : USE ipi_environment_types, ONLY: ipi_environment_type
102 : USE ipi_server, ONLY: request_forces
103 : USE kahan_sum, ONLY: accurate_sum
104 : USE kinds, ONLY: default_path_length,&
105 : default_string_length,&
106 : dp
107 : USE kpoint_methods, ONLY: kpoint_env_initialize,&
108 : kpoint_initialize,&
109 : kpoint_initialize_mos
110 : USE kpoint_types, ONLY: get_kpoint_info,&
111 : kpoint_reset_initialization,&
112 : kpoint_sym_type,&
113 : kpoint_type,&
114 : set_kpoint_info
115 : USE machine, ONLY: m_memory
116 : USE mathlib, ONLY: abnormal_value
117 : USE message_passing, ONLY: mp_para_env_type
118 : USE metadynamics_types, ONLY: meta_env_type
119 : USE mixed_cdft_methods, ONLY: mixed_cdft_build_weight,&
120 : mixed_cdft_calculate_coupling,&
121 : mixed_cdft_init
122 : USE mixed_energy_types, ONLY: mixed_energy_type,&
123 : mixed_force_type
124 : USE mixed_environment_types, ONLY: get_mixed_env,&
125 : mixed_environment_type
126 : USE mixed_environment_utils, ONLY: get_subsys_map_index,&
127 : mixed_map_forces
128 : USE molecule_kind_list_types, ONLY: molecule_kind_list_type
129 : USE molecule_kind_types, ONLY: get_molecule_kind,&
130 : molecule_kind_type
131 : USE nnp_environment_types, ONLY: nnp_type
132 : USE nnp_force, ONLY: nnp_calc_energy_force
133 : USE optimize_dmfet_potential, ONLY: build_full_dm,&
134 : check_dmfet,&
135 : prepare_dmfet_opt,&
136 : release_dmfet_opt,&
137 : subsys_spin
138 : USE optimize_embedding_potential, ONLY: &
139 : Coulomb_guess, calculate_embed_pot_grad, conv_check_embed, get_max_subsys_diff, &
140 : get_prev_density, init_embed_pot, make_subsys_embed_pot, opt_embed_step, &
141 : prepare_embed_opt, print_emb_opt_info, print_embed_restart, print_pot_simple_grid, &
142 : print_rho_diff, print_rho_spin_diff, read_embed_pot, release_opt_embed, step_control, &
143 : understand_spin_states
144 : USE particle_list_types, ONLY: particle_list_p_type,&
145 : particle_list_type
146 : USE particle_types, ONLY: particle_type
147 : USE physcon, ONLY: debye
148 : USE pw_env_types, ONLY: pw_env_get,&
149 : pw_env_type
150 : USE pw_methods, ONLY: pw_axpy,&
151 : pw_copy,&
152 : pw_integral_ab,&
153 : pw_zero
154 : USE pw_pool_types, ONLY: pw_pool_type
155 : USE pw_types, ONLY: pw_r3d_rs_type
156 : USE pwdft_environment, ONLY: pwdft_calc_energy_force
157 : USE pwdft_environment_types, ONLY: pwdft_environment_type
158 : USE qmmm_force, ONLY: qmmm_calc_energy_force
159 : USE qmmm_types, ONLY: qmmm_env_type
160 : USE qmmm_util, ONLY: apply_qmmm_translate
161 : USE qmmmx_force, ONLY: qmmmx_calc_energy_force
162 : USE qmmmx_types, ONLY: qmmmx_env_type
163 : USE qs_apt_fdiff_methods, ONLY: apt_fdiff
164 : USE qs_basis_rotation_methods, ONLY: qs_basis_rotation
165 : USE qs_energy_types, ONLY: qs_energy_type
166 : USE qs_environment_types, ONLY: get_qs_env,&
167 : qs_environment_type,&
168 : set_qs_env
169 : USE qs_force, ONLY: qs_calc_energy_force
170 : USE qs_mo_types, ONLY: mo_set_type
171 : USE qs_rho_types, ONLY: qs_rho_get,&
172 : qs_rho_type
173 : USE qs_wf_history_types, ONLY: qs_wf_history_type,&
174 : wfi_clear
175 : USE restraint, ONLY: restraint_control
176 : USE scine_utils, ONLY: write_scine
177 : USE string_utilities, ONLY: compress
178 : USE virial_methods, ONLY: write_stress_tensor,&
179 : write_stress_tensor_components
180 : USE virial_types, ONLY: symmetrize_virial,&
181 : virial_p_type,&
182 : virial_type,&
183 : zero_virial
184 : #include "./base/base_uses.f90"
185 :
186 : IMPLICIT NONE
187 :
188 : PRIVATE
189 :
190 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'force_env_methods'
191 :
192 : PUBLIC :: force_env_create, &
193 : force_env_calc_energy_force, &
194 : force_env_calc_num_pressure
195 :
196 : INTEGER, SAVE, PRIVATE :: last_force_env_id = 0
197 :
198 : CONTAINS
199 :
200 : ! **************************************************************************************************
201 : !> \brief Interface routine for force and energy calculations
202 : !> \param force_env the force_env of which you want the energy and forces
203 : !> \param calc_force if false the forces *might* be left unchanged
204 : !> or be invalid, no guarantees can be given. Defaults to true
205 : !> \param consistent_energies Performs an additional qs_ks_update_qs_env, so
206 : !> that the energies are appropriate to the forces, they are in the
207 : !> non-selfconsistent case not consistent to each other! [08.2005, TdK]
208 : !> \param skip_external_control ...
209 : !> \param eval_energy_forces ...
210 : !> \param require_consistent_energy_force ...
211 : !> \param linres ...
212 : !> \param calc_stress_tensor ...
213 : !> \author CJM & fawzi
214 : ! **************************************************************************************************
215 203530 : RECURSIVE SUBROUTINE force_env_calc_energy_force(force_env, calc_force, &
216 : consistent_energies, skip_external_control, eval_energy_forces, &
217 : require_consistent_energy_force, linres, calc_stress_tensor)
218 :
219 : TYPE(force_env_type), POINTER :: force_env
220 : LOGICAL, INTENT(IN), OPTIONAL :: calc_force, consistent_energies, skip_external_control, &
221 : eval_energy_forces, require_consistent_energy_force, linres, calc_stress_tensor
222 :
223 : REAL(kind=dp), PARAMETER :: ateps = 1.0E-6_dp
224 :
225 : CHARACTER(LEN=default_string_length) :: unit_string
226 : INTEGER :: ikind, nat, ndigits, nfixed_atoms, &
227 : nfixed_atoms_total, nkind, &
228 : output_unit, print_forces, print_grrm, &
229 : print_scine
230 : LOGICAL :: calculate_forces, calculate_stress_tensor, do_apt_fd, energy_consistency, &
231 : eval_ef, linres_run, my_skip, print_components
232 : REAL(KIND=dp) :: checksum, e_entropy, e_gap, e_pot, &
233 : fconv, sum_energy
234 : REAL(KIND=dp), DIMENSION(3) :: grand_total_force, total_force
235 : TYPE(atprop_type), POINTER :: atprop_env
236 : TYPE(cell_type), POINTER :: cell
237 : TYPE(cp_logger_type), POINTER :: logger
238 : TYPE(cp_subsys_type), POINTER :: subsys
239 : TYPE(molecule_kind_list_type), POINTER :: molecule_kinds
240 101765 : TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
241 : TYPE(molecule_kind_type), POINTER :: molecule_kind
242 : TYPE(particle_list_type), POINTER :: core_particles, particles, &
243 : shell_particles
244 : TYPE(section_vals_type), POINTER :: print_key
245 : TYPE(virial_type), POINTER :: virial
246 :
247 101765 : NULLIFY (logger, virial, subsys, atprop_env, cell)
248 203530 : logger => cp_get_default_logger()
249 101765 : eval_ef = .TRUE.
250 101765 : my_skip = .FALSE.
251 101765 : calculate_forces = .TRUE.
252 101765 : energy_consistency = .FALSE.
253 101765 : linres_run = .FALSE.
254 101765 : e_gap = -1.0_dp
255 101765 : e_entropy = -1.0_dp
256 101765 : unit_string = ""
257 :
258 101765 : IF (PRESENT(eval_energy_forces)) eval_ef = eval_energy_forces
259 101765 : IF (PRESENT(skip_external_control)) my_skip = skip_external_control
260 101765 : IF (PRESENT(calc_force)) calculate_forces = calc_force
261 101765 : IF (PRESENT(calc_stress_tensor)) THEN
262 13190 : calculate_stress_tensor = calc_stress_tensor
263 : ELSE
264 88575 : calculate_stress_tensor = calculate_forces
265 : END IF
266 101765 : IF (PRESENT(consistent_energies)) energy_consistency = consistent_energies
267 101765 : IF (PRESENT(linres)) linres_run = linres
268 :
269 101765 : CPASSERT(ASSOCIATED(force_env))
270 101765 : CPASSERT(force_env%ref_count > 0)
271 101765 : CALL force_env_get(force_env, subsys=subsys)
272 101765 : CALL force_env_set(force_env, additional_potential=0.0_dp)
273 101765 : CALL cp_subsys_get(subsys, virial=virial, atprop=atprop_env, cell=cell)
274 101765 : IF (virial%pv_availability) CALL zero_virial(virial, reset=.FALSE.)
275 :
276 101765 : nat = force_env_get_natom(force_env)
277 101765 : CALL atprop_init(atprop_env, nat)
278 101765 : IF (eval_ef) THEN
279 174321 : SELECT CASE (force_env%in_use)
280 : CASE (use_fist_force)
281 72696 : CALL fist_calc_energy_force(force_env%fist_env)
282 : CASE (use_qs_force)
283 24209 : CALL force_env_refresh_kpoint_symmetry(force_env, fd_energy=.NOT. calculate_forces)
284 24209 : CALL qs_calc_energy_force(force_env%qs_env, calculate_forces, energy_consistency, linres_run)
285 : CASE (use_pwdft_force)
286 20 : IF (virial%pv_availability .AND. calculate_stress_tensor) THEN
287 0 : CALL pwdft_calc_energy_force(force_env%pwdft_env, calculate_forces,.NOT. virial%pv_numer)
288 : ELSE
289 20 : CALL pwdft_calc_energy_force(force_env%pwdft_env, calculate_forces, .FALSE.)
290 : END IF
291 20 : e_gap = force_env%pwdft_env%energy%band_gap
292 20 : e_entropy = force_env%pwdft_env%energy%entropy
293 : CASE (use_eip_force)
294 3808 : SELECT CASE (force_env%eip_env%eip_model)
295 : CASE (use_lenosky_eip)
296 22 : CALL eip_lenosky(force_env%eip_env)
297 : CASE (use_bazant_eip)
298 22 : CALL eip_bazant(force_env%eip_env)
299 : CASE (use_stillinger_weber_eip)
300 22 : CALL eip_stillinger_weber(force_env%eip_env)
301 : CASE (use_tersoff_eip)
302 22 : CALL eip_tersoff(force_env%eip_env)
303 : CASE DEFAULT
304 88 : CPABORT("Unknown EIP model.")
305 : END SELECT
306 : CASE (use_qmmm)
307 : CALL qmmm_calc_energy_force(force_env%qmmm_env, &
308 3698 : calculate_forces, energy_consistency, linres=linres_run)
309 : CASE (use_qmmmx)
310 : CALL qmmmx_calc_energy_force(force_env%qmmmx_env, &
311 : calculate_forces, energy_consistency, linres=linres_run, &
312 52 : require_consistent_energy_force=require_consistent_energy_force)
313 : CASE (use_mixed_force)
314 530 : CALL mixed_energy_forces(force_env, calculate_forces)
315 : CASE (use_nnp_force)
316 : CALL nnp_calc_energy_force(force_env%nnp_env, &
317 308 : calculate_forces)
318 : CASE (use_embed)
319 24 : CALL embed_energy(force_env)
320 : CASE (use_ipi)
321 0 : CALL request_forces(force_env%ipi_env)
322 : CASE default
323 101625 : CPABORT("Unknown force environment; cannot evaluate energy or force")
324 : END SELECT
325 : END IF
326 : ! In case it is requested, we evaluate the stress tensor numerically
327 101765 : IF (virial%pv_availability) THEN
328 20840 : IF (virial%pv_numer .AND. calculate_stress_tensor) THEN
329 : ! Compute the numerical stress tensor
330 34 : CALL force_env_calc_num_pressure(force_env)
331 : ELSE
332 20806 : IF (calculate_forces) THEN
333 : ! Symmetrize analytical stress tensor
334 13812 : CALL symmetrize_virial(virial)
335 : ELSE
336 6994 : IF (calculate_stress_tensor) THEN
337 : CALL cp_warn(__LOCATION__, "The calculation of the stress tensor "// &
338 0 : "requires the calculation of the forces")
339 : END IF
340 : END IF
341 : END IF
342 : END IF
343 :
344 : ! In case requested, compute the APT numerically
345 101765 : do_apt_FD = .FALSE.
346 101765 : IF (force_env%in_use == use_qs_force) THEN
347 24209 : CALL section_vals_val_get(force_env%qs_env%input, "PROPERTIES%LINRES%DCDR%APT_FD", l_val=do_apt_FD)
348 24209 : IF (do_apt_FD) THEN
349 : print_key => section_vals_get_subs_vals(force_env%qs_env%input, &
350 2 : subsection_name="PROPERTIES%LINRES%DCDR%PRINT%APT")
351 2 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
352 2 : CALL apt_fdiff(force_env)
353 : END IF
354 : END IF
355 : END IF
356 :
357 : !sample peak memory
358 101765 : CALL m_memory()
359 :
360 : ! Some additional tasks..
361 101765 : IF (.NOT. my_skip) THEN
362 : ! Flexible Partitioning
363 100861 : IF (ASSOCIATED(force_env%fp_env)) THEN
364 100785 : IF (force_env%fp_env%use_fp) THEN
365 122 : CALL fp_eval(force_env%fp_env, subsys, cell)
366 : END IF
367 : END IF
368 : ! Constraints ONLY of Fixed Atom type
369 100861 : CALL fix_atom_control(force_env)
370 : ! All Restraints
371 100861 : CALL restraint_control(force_env)
372 : ! Virtual Sites
373 100861 : CALL vsite_force_control(force_env)
374 : ! External Potential
375 100861 : CALL add_external_potential(force_env)
376 : ! Rescale forces if requested
377 100861 : CALL rescale_forces(force_env)
378 : END IF
379 :
380 101765 : CALL force_env_get(force_env, potential_energy=e_pot)
381 :
382 : ! Print energy always in the same format for all methods
383 : output_unit = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%PROGRAM_RUN_INFO", &
384 101765 : extension=".Log")
385 101765 : IF (output_unit > 0) THEN
386 : CALL section_vals_val_get(force_env%force_env_section, "PRINT%PROGRAM_RUN_INFO%ENERGY_UNIT", &
387 51652 : c_val=unit_string)
388 51652 : fconv = cp_unit_from_cp2k(1.0_dp, TRIM(ADJUSTL(unit_string)))
389 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T55,F26.15)") &
390 : "ENERGY| Total FORCE_EVAL ( "//TRIM(ADJUSTL(use_prog_name(force_env%in_use)))// &
391 51652 : " ) energy ["//TRIM(ADJUSTL(unit_string))//"]", e_pot*fconv
392 51652 : IF (e_gap > -0.1_dp) THEN
393 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T55,F26.15)") &
394 : "ENERGY| Total FORCE_EVAL ( "//TRIM(ADJUSTL(use_prog_name(force_env%in_use)))// &
395 10 : " ) gap ["//TRIM(ADJUSTL(unit_string))//"]", e_gap*fconv
396 : END IF
397 51652 : IF (e_entropy > -0.1_dp) THEN
398 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T55,F26.15)") &
399 : "ENERGY| Total FORCE_EVAL ( "//TRIM(ADJUSTL(use_prog_name(force_env%in_use)))// &
400 10 : " ) free energy ["//TRIM(ADJUSTL(unit_string))//"]", (e_pot - e_entropy)*fconv
401 : END IF
402 : END IF
403 : CALL cp_print_key_finished_output(output_unit, logger, force_env%force_env_section, &
404 101765 : "PRINT%PROGRAM_RUN_INFO")
405 :
406 : ! terminate the run if the value of the potential is abnormal
407 101765 : IF (abnormal_value(e_pot)) &
408 0 : CPABORT("Potential energy is an abnormal value (NaN/Inf).")
409 :
410 : ! Print forces, if requested
411 : print_forces = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%FORCES", &
412 101765 : extension=".xyz")
413 101765 : IF ((print_forces > 0) .AND. calculate_forces) THEN
414 1566 : CALL force_env_get(force_env, subsys=subsys)
415 : CALL cp_subsys_get(subsys, &
416 : core_particles=core_particles, &
417 : particles=particles, &
418 1566 : shell_particles=shell_particles)
419 : ! Variable precision output of the forces
420 : CALL section_vals_val_get(force_env%force_env_section, "PRINT%FORCES%NDIGITS", &
421 1566 : i_val=ndigits)
422 : CALL section_vals_val_get(force_env%force_env_section, "PRINT%FORCES%FORCE_UNIT", &
423 1566 : c_val=unit_string)
424 1566 : IF (ASSOCIATED(core_particles) .OR. ASSOCIATED(shell_particles)) THEN
425 : CALL write_forces(particles, print_forces, "Atomic", ndigits, unit_string, &
426 165 : total_force, zero_force_core_shell_atom=.TRUE.)
427 165 : grand_total_force(1:3) = total_force(1:3)
428 165 : IF (ASSOCIATED(core_particles)) THEN
429 : CALL write_forces(core_particles, print_forces, "Core particle", ndigits, &
430 165 : unit_string, total_force, zero_force_core_shell_atom=.FALSE.)
431 660 : grand_total_force(:) = grand_total_force(:) + total_force(:)
432 : END IF
433 165 : IF (ASSOCIATED(shell_particles)) THEN
434 : CALL write_forces(shell_particles, print_forces, "Shell particle", ndigits, &
435 : unit_string, total_force, zero_force_core_shell_atom=.FALSE., &
436 165 : grand_total_force=grand_total_force)
437 : END IF
438 : ELSE
439 1401 : CALL write_forces(particles, print_forces, "Atomic", ndigits, unit_string, total_force)
440 : END IF
441 : END IF
442 101765 : CALL cp_print_key_finished_output(print_forces, logger, force_env%force_env_section, "PRINT%FORCES")
443 :
444 : ! Write stress tensor
445 101765 : IF (virial%pv_availability) THEN
446 : ! If the virial is defined but we are not computing forces let's zero the
447 : ! virial for consistency
448 20840 : IF (calculate_forces .AND. calculate_stress_tensor) THEN
449 : output_unit = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%STRESS_TENSOR", &
450 13750 : extension=".stress_tensor")
451 13750 : IF (output_unit > 0) THEN
452 : CALL section_vals_val_get(force_env%force_env_section, "PRINT%STRESS_TENSOR%COMPONENTS", &
453 5065 : l_val=print_components)
454 : CALL section_vals_val_get(force_env%force_env_section, "PRINT%STRESS_TENSOR%STRESS_UNIT", &
455 5065 : c_val=unit_string)
456 5065 : IF (print_components) THEN
457 147 : IF ((.NOT. virial%pv_numer) .AND. (force_env%in_use == use_qs_force)) THEN
458 142 : CALL write_stress_tensor_components(virial, output_unit, cell, unit_string)
459 : END IF
460 : END IF
461 5065 : CALL write_stress_tensor(virial%pv_virial, output_unit, cell, unit_string, virial%pv_numer)
462 : END IF
463 : CALL cp_print_key_finished_output(output_unit, logger, force_env%force_env_section, &
464 13750 : "PRINT%STRESS_TENSOR")
465 : ELSE
466 7090 : CALL zero_virial(virial, reset=.FALSE.)
467 : END IF
468 : ELSE
469 : output_unit = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%STRESS_TENSOR", &
470 80925 : extension=".stress_tensor")
471 80925 : IF (output_unit > 0) THEN
472 : CALL cp_warn(__LOCATION__, "To print the stress tensor switch on the "// &
473 318 : "virial evaluation with the keyword: STRESS_TENSOR")
474 : END IF
475 : CALL cp_print_key_finished_output(output_unit, logger, force_env%force_env_section, &
476 80925 : "PRINT%STRESS_TENSOR")
477 : END IF
478 :
479 : ! Atomic energy
480 : output_unit = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%PROGRAM_RUN_INFO", &
481 101765 : extension=".Log")
482 101765 : IF (atprop_env%energy) THEN
483 70174 : CALL force_env%para_env%sum(atprop_env%atener)
484 978 : CALL force_env_get(force_env, potential_energy=e_pot)
485 978 : IF (output_unit > 0) THEN
486 489 : IF (logger%iter_info%print_level >= low_print_level) THEN
487 489 : CALL cp_subsys_get(subsys=subsys, particles=particles)
488 489 : CALL write_atener(output_unit, particles, atprop_env%atener, "Mulliken Atomic Energies")
489 : END IF
490 489 : sum_energy = accurate_sum(atprop_env%atener(:))
491 489 : checksum = ABS(e_pot - sum_energy)
492 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,T56,F25.13))") &
493 489 : "Potential energy (Atomic):", sum_energy, &
494 489 : "Potential energy (Total) :", e_pot, &
495 978 : "Difference :", checksum
496 489 : CPASSERT((checksum < ateps*ABS(e_pot)))
497 : END IF
498 : CALL cp_print_key_finished_output(output_unit, logger, force_env%force_env_section, &
499 978 : "PRINT%PROGRAM_RUN_INFO")
500 : END IF
501 :
502 : ! Print GRMM interface file
503 : print_grrm = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%GRRM", &
504 101765 : file_position="REWIND", extension=".rrm")
505 101765 : IF (print_grrm > 0) THEN
506 38 : CALL force_env_get(force_env, subsys=subsys)
507 : CALL cp_subsys_get(subsys=subsys, particles=particles, &
508 38 : molecule_kinds=molecule_kinds)
509 : ! Count the number of fixed atoms
510 38 : nfixed_atoms_total = 0
511 38 : nkind = molecule_kinds%n_els
512 38 : molecule_kind_set => molecule_kinds%els
513 158 : DO ikind = 1, nkind
514 120 : molecule_kind => molecule_kind_set(ikind)
515 120 : CALL get_molecule_kind(molecule_kind, nfixd=nfixed_atoms)
516 158 : nfixed_atoms_total = nfixed_atoms_total + nfixed_atoms
517 : END DO
518 : !
519 38 : CALL write_grrm(print_grrm, force_env, particles%els, e_pot, fixed_atoms=nfixed_atoms_total)
520 : END IF
521 101765 : CALL cp_print_key_finished_output(print_grrm, logger, force_env%force_env_section, "PRINT%GRRM")
522 :
523 : print_scine = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%SCINE", &
524 101765 : file_position="REWIND", extension=".scine")
525 101765 : IF (print_scine > 0) THEN
526 23 : CALL force_env_get(force_env, subsys=subsys)
527 23 : CALL cp_subsys_get(subsys=subsys, particles=particles)
528 : !
529 23 : CALL write_scine(print_scine, force_env, particles%els, e_pot)
530 : END IF
531 101765 : CALL cp_print_key_finished_output(print_scine, logger, force_env%force_env_section, "PRINT%SCINE")
532 :
533 101765 : END SUBROUTINE force_env_calc_energy_force
534 :
535 : ! **************************************************************************************************
536 : !> \brief Rebuild k-point data for geometries whose atomic symmetry can change.
537 : !> Atomic k-point symmetry may change when atoms or cell vectors move.
538 : !> \param force_env ...
539 : !> \param fd_energy ...
540 : ! **************************************************************************************************
541 24209 : SUBROUTINE force_env_refresh_kpoint_symmetry(force_env, fd_energy)
542 :
543 : TYPE(force_env_type), POINTER :: force_env
544 : LOGICAL, INTENT(IN) :: fd_energy
545 :
546 : CHARACTER(LEN=default_string_length) :: kp_scheme
547 : INTEGER :: run_type_id
548 : LOGICAL :: debug_full_kpoint_symmetry, debug_inversion_only, do_kpoints, dynamic_symmetry, &
549 : full_grid, input_full_grid, input_inversion_symmetry_only, inversion_symmetry_only, &
550 : kpoint_symmetry, moving_geometry, use_full_grid, use_inversion_symmetry_only
551 : TYPE(cell_type), POINTER :: cell
552 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
553 : TYPE(dft_control_type), POINTER :: dft_control
554 : TYPE(global_environment_type), POINTER :: globenv
555 : TYPE(kpoint_type), POINTER :: kpoints
556 24209 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
557 : TYPE(mp_para_env_type), POINTER :: para_env
558 24209 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
559 : TYPE(qs_wf_history_type), POINTER :: wf_history
560 : TYPE(section_vals_type), POINTER :: input, kpoint_section
561 :
562 22119 : IF (.NOT. ASSOCIATED(force_env)) RETURN
563 24209 : IF (force_env%in_use /= use_qs_force) RETURN
564 :
565 24209 : NULLIFY (globenv)
566 24209 : CALL force_env_get(force_env, globenv=globenv)
567 24209 : IF (.NOT. ASSOCIATED(globenv)) RETURN
568 24201 : run_type_id = globenv%run_type_id
569 24201 : moving_geometry = .FALSE.
570 : SELECT CASE (run_type_id)
571 : CASE (cell_opt_run, driver_run, ehrenfest, geo_opt_run, mol_dyn_run)
572 16591 : moving_geometry = .TRUE.
573 : CASE DEFAULT
574 24201 : moving_geometry = .FALSE.
575 : END SELECT
576 24201 : IF (run_type_id /= debug_run .AND. .NOT. moving_geometry) RETURN
577 :
578 17912 : NULLIFY (blacs_env, cell, dft_control, input, kpoint_section, kpoints, mos, para_env, &
579 17912 : particle_set, wf_history)
580 : CALL get_qs_env(qs_env=force_env%qs_env, &
581 : blacs_env=blacs_env, &
582 : cell=cell, &
583 : dft_control=dft_control, &
584 : do_kpoints=do_kpoints, &
585 : input=input, &
586 : kpoints=kpoints, &
587 : mos=mos, &
588 : para_env=para_env, &
589 : particle_set=particle_set, &
590 17912 : wf_history=wf_history)
591 17912 : IF (.NOT. do_kpoints) RETURN
592 :
593 : CALL get_kpoint_info(kpoints, kp_scheme=kp_scheme, symmetry=kpoint_symmetry, full_grid=full_grid, &
594 2846 : inversion_symmetry_only=inversion_symmetry_only)
595 2846 : IF (.NOT. kpoint_symmetry) RETURN
596 2176 : IF (TRIM(kp_scheme) /= "MONKHORST-PACK" .AND. TRIM(kp_scheme) /= "MACDONALD" .AND. &
597 : TRIM(kp_scheme) /= "GENERAL") RETURN
598 :
599 2176 : input_full_grid = full_grid
600 2176 : input_inversion_symmetry_only = inversion_symmetry_only
601 2176 : debug_full_kpoint_symmetry = .FALSE.
602 2176 : IF (ASSOCIATED(input)) THEN
603 2176 : kpoint_section => section_vals_get_subs_vals(input, "DFT%KPOINTS")
604 2176 : CALL section_vals_val_get(kpoint_section, "FULL_GRID", l_val=input_full_grid)
605 : CALL section_vals_val_get(kpoint_section, "INVERSION_SYMMETRY_ONLY", &
606 2176 : l_val=input_inversion_symmetry_only)
607 : CALL section_vals_val_get(kpoint_section, "DEBUG_FULL_KPOINT_SYMMETRY", &
608 2176 : l_val=debug_full_kpoint_symmetry)
609 : END IF
610 : ! Moving geometries and DEBUG finite differences must not reuse atomic symmetry from
611 : ! another geometry. Rebuild the k-point symmetry from the current cell and positions.
612 : ! Keep numerical finite-difference energies and DFTB DEBUG checks on the established
613 : ! inversion/time-reversal reduction.
614 : debug_inversion_only = run_type_id == debug_run .AND. .NOT. debug_full_kpoint_symmetry .AND. &
615 2176 : (fd_energy .OR. dft_control%qs_control%dftb)
616 2176 : use_full_grid = input_full_grid
617 : use_inversion_symmetry_only = (input_inversion_symmetry_only .OR. debug_inversion_only) .AND. &
618 2176 : (.NOT. use_full_grid)
619 : dynamic_symmetry = kpoint_symmetry .AND. .NOT. use_full_grid .AND. &
620 2176 : .NOT. use_inversion_symmetry_only
621 : IF (run_type_id == debug_run .AND. .NOT. fd_energy .AND. .NOT. dynamic_symmetry .AND. &
622 2176 : (full_grid .EQV. use_full_grid) .AND. &
623 : (inversion_symmetry_only .EQV. use_inversion_symmetry_only)) THEN
624 22 : CALL qs_basis_rotation(force_env%qs_env, kpoints)
625 22 : RETURN
626 : END IF
627 2154 : IF (moving_geometry .AND. .NOT. dynamic_symmetry) RETURN
628 2094 : IF (moving_geometry .AND. .NOT. kpoint_has_nontrivial_atomic_symmetry(kpoints)) RETURN
629 : CALL set_kpoint_info(kpoints, full_grid=use_full_grid, &
630 2090 : inversion_symmetry_only=use_inversion_symmetry_only)
631 :
632 2090 : CALL kpoint_reset_initialization(kpoints)
633 2090 : CALL kpoint_initialize(kpoints, particle_set, cell)
634 2090 : CALL kpoint_env_initialize(kpoints, para_env, blacs_env, with_aux_fit=dft_control%do_admm)
635 2090 : CALL kpoint_initialize_mos(kpoints, mos)
636 2090 : CALL wfi_clear(wf_history)
637 2090 : CALL qs_basis_rotation(force_env%qs_env, kpoints)
638 :
639 24209 : END SUBROUTINE force_env_refresh_kpoint_symmetry
640 :
641 : ! **************************************************************************************************
642 : !> \brief Return whether the current reduced mesh uses nontrivial atomic symmetry operations.
643 : !> \param kpoints ...
644 : !> \return has_symmetry
645 : ! **************************************************************************************************
646 20 : FUNCTION kpoint_has_nontrivial_atomic_symmetry(kpoints) RESULT(has_symmetry)
647 :
648 : TYPE(kpoint_type), POINTER :: kpoints
649 : LOGICAL :: has_symmetry
650 :
651 : INTEGER :: iatom, ik, isym, natom
652 : REAL(KIND=dp), DIMENSION(3, 3) :: eye3
653 : TYPE(kpoint_sym_type), POINTER :: kpsym
654 :
655 20 : has_symmetry = .FALSE.
656 20 : IF (.NOT. ASSOCIATED(kpoints)) RETURN
657 20 : IF (.NOT. ASSOCIATED(kpoints%kp_sym)) RETURN
658 :
659 20 : eye3 = 0.0_dp
660 20 : eye3(1, 1) = 1.0_dp
661 20 : eye3(2, 2) = 1.0_dp
662 20 : eye3(3, 3) = 1.0_dp
663 :
664 36 : DO ik = 1, kpoints%nkp
665 32 : kpsym => kpoints%kp_sym(ik)%kpoint_sym
666 32 : IF (.NOT. ASSOCIATED(kpsym)) CYCLE
667 32 : IF (.NOT. kpsym%apply_symmetry) CYCLE
668 16 : IF (.NOT. ASSOCIATED(kpsym%rot)) CYCLE
669 16 : IF (.NOT. ASSOCIATED(kpsym%f0)) CYCLE
670 16 : IF (.NOT. ASSOCIATED(kpsym%fcell)) CYCLE
671 :
672 16 : natom = SIZE(kpsym%f0, 1)
673 36 : DO isym = 1, SIZE(kpsym%rot, 3)
674 992 : IF (MAXVAL(ABS(kpsym%rot(1:3, 1:3, isym) - eye3(1:3, 1:3))) > 1.e-12_dp .OR. &
675 : ANY(kpsym%fcell(1:3, 1:natom, isym) /= 0)) THEN
676 20 : has_symmetry = .TRUE.
677 : RETURN
678 : END IF
679 160 : DO iatom = 1, natom
680 144 : IF (kpsym%f0(iatom, isym) /= iatom) THEN
681 20 : has_symmetry = .TRUE.
682 : RETURN
683 : END IF
684 : END DO
685 : END DO
686 : END DO
687 :
688 : END FUNCTION kpoint_has_nontrivial_atomic_symmetry
689 :
690 : ! **************************************************************************************************
691 : !> \brief Evaluates the stress tensor and pressure numerically
692 : !> \param force_env ...
693 : !> \param dx ...
694 : !> \par History
695 : !> 10.2005 created [JCS]
696 : !> 05.2009 Teodoro Laino [tlaino] - rewriting for general force_env
697 : !>
698 : !> \author JCS
699 : ! **************************************************************************************************
700 220 : SUBROUTINE force_env_calc_num_pressure(force_env, dx)
701 :
702 : TYPE(force_env_type), POINTER :: force_env
703 : REAL(KIND=dp), INTENT(IN), OPTIONAL :: dx
704 :
705 : REAL(kind=dp), PARAMETER :: default_dx = 0.001_dp
706 :
707 : CHARACTER(LEN=default_string_length) :: unit_string
708 : INTEGER :: i, ip, iq, j, k, method_id, natom, &
709 : ncore, nshell, output_unit, symmetry_id
710 : LOGICAL :: use_sym_strain_2d
711 : REAL(KIND=dp) :: dx_w, eps_w
712 : REAL(KIND=dp), DIMENSION(2) :: numer_energy
713 : REAL(KIND=dp), DIMENSION(3) :: s
714 : REAL(KIND=dp), DIMENSION(3, 3) :: hmat_deformed, numer_pv_2d, &
715 : numer_stress, strain
716 220 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: ref_pos_atom, ref_pos_core, ref_pos_shell
717 : TYPE(cell_type), POINTER :: cell, cell_local
718 : TYPE(cp_logger_type), POINTER :: logger
719 : TYPE(cp_subsys_type), POINTER :: subsys
720 : TYPE(dft_control_type), POINTER :: dft_control
721 : TYPE(global_environment_type), POINTER :: globenv
722 : TYPE(particle_list_type), POINTER :: core_particles, particles, &
723 : shell_particles
724 : TYPE(virial_type), POINTER :: virial
725 :
726 220 : NULLIFY (cell_local)
727 220 : NULLIFY (dft_control)
728 220 : NULLIFY (core_particles)
729 220 : NULLIFY (particles)
730 220 : NULLIFY (shell_particles)
731 220 : NULLIFY (ref_pos_atom)
732 220 : NULLIFY (ref_pos_core)
733 220 : NULLIFY (ref_pos_shell)
734 220 : natom = 0
735 : method_id = 0
736 220 : ncore = 0
737 220 : nshell = 0
738 220 : numer_pv_2d = 0.0_dp
739 220 : numer_stress = 0.0_dp
740 220 : use_sym_strain_2d = .FALSE.
741 :
742 440 : logger => cp_get_default_logger()
743 :
744 220 : dx_w = default_dx
745 220 : IF (PRESENT(dx)) dx_w = dx
746 220 : CALL force_env_get(force_env, subsys=subsys, globenv=globenv, in_use=method_id)
747 : CALL cp_subsys_get(subsys, &
748 : core_particles=core_particles, &
749 : particles=particles, &
750 : shell_particles=shell_particles, &
751 220 : virial=virial)
752 : output_unit = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%STRESS_TENSOR", &
753 220 : extension=".stress_tensor")
754 220 : IF (output_unit > 0) THEN
755 21 : WRITE (output_unit, "(/A,A/)") " **************************** ", &
756 42 : "NUMERICAL STRESS ********************************"
757 : END IF
758 :
759 : ! Save all original particle positions
760 220 : natom = particles%n_els
761 660 : ALLOCATE (ref_pos_atom(natom, 3))
762 7418 : DO i = 1, natom
763 29012 : ref_pos_atom(i, :) = particles%els(i)%r
764 : END DO
765 220 : IF (ASSOCIATED(core_particles)) THEN
766 4 : ncore = core_particles%n_els
767 12 : ALLOCATE (ref_pos_core(ncore, 3))
768 1544 : DO i = 1, ncore
769 6164 : ref_pos_core(i, :) = core_particles%els(i)%r
770 : END DO
771 : END IF
772 220 : IF (ASSOCIATED(shell_particles)) THEN
773 4 : nshell = shell_particles%n_els
774 12 : ALLOCATE (ref_pos_shell(nshell, 3))
775 1544 : DO i = 1, nshell
776 6164 : ref_pos_shell(i, :) = shell_particles%els(i)%r
777 : END DO
778 : END IF
779 220 : CALL force_env_get(force_env, cell=cell)
780 : ! Save cell symmetry (distorted cell has no symmetry)
781 220 : symmetry_id = cell%symmetry_id
782 220 : cell%symmetry_id = cell_sym_triclinic
783 : !
784 220 : CALL cell_create(cell_local)
785 220 : CALL cell_clone(cell, cell_local)
786 880 : IF (COUNT(cell_local%perd /= 0) == 2 .AND. method_id == use_qs_force) THEN
787 30 : CALL get_qs_env(qs_env=force_env%qs_env, dft_control=dft_control)
788 46 : SELECT CASE (dft_control%qs_control%method_id)
789 : CASE (do_method_gapw, do_method_gapw_xc, do_method_gpw, &
790 : do_method_lrigpw, do_method_ofgpw, do_method_rigpw)
791 30 : use_sym_strain_2d = .TRUE.
792 : END SELECT
793 : END IF
794 : ! First change box
795 880 : DO ip = 1, 3
796 2860 : DO iq = 1, 3
797 1980 : IF (use_sym_strain_2d) THEN
798 144 : IF (cell_local%perd(ip) == 0 .OR. cell_local%perd(iq) == 0) CYCLE
799 64 : IF (iq < ip) CYCLE
800 : END IF
801 1884 : IF (virial%pv_diagonal .AND. (ip /= iq)) CYCLE
802 4320 : DO k = 1, 2
803 37440 : hmat_deformed = cell_local%hmat
804 2880 : IF (use_sym_strain_2d) THEN
805 96 : eps_w = -(-1.0_dp)**k*dx_w
806 96 : strain = 0.0_dp
807 384 : DO i = 1, 3
808 384 : strain(i, i) = 1.0_dp
809 : END DO
810 96 : IF (ip == iq) THEN
811 64 : strain(ip, ip) = strain(ip, ip) + eps_w
812 : ELSE
813 32 : strain(ip, iq) = strain(ip, iq) + 0.5_dp*eps_w
814 32 : strain(iq, ip) = strain(iq, ip) + 0.5_dp*eps_w
815 : END IF
816 3840 : hmat_deformed = MATMUL(strain, cell_local%hmat)
817 : ELSE
818 2784 : hmat_deformed(ip, iq) = hmat_deformed(ip, iq) - (-1.0_dp)**k*dx_w
819 : END IF
820 37440 : cell%hmat = hmat_deformed
821 2880 : CALL init_cell(cell)
822 : ! Scale positions
823 74340 : DO i = 1, natom
824 71460 : CALL real_to_scaled(s, ref_pos_atom(i, 1:3), cell_local)
825 74340 : CALL scaled_to_real(particles%els(i)%r, s, cell)
826 : END DO
827 30600 : DO i = 1, ncore
828 27720 : CALL real_to_scaled(s, ref_pos_core(i, 1:3), cell_local)
829 30600 : CALL scaled_to_real(core_particles%els(i)%r, s, cell)
830 : END DO
831 30600 : DO i = 1, nshell
832 27720 : CALL real_to_scaled(s, ref_pos_shell(i, 1:3), cell_local)
833 30600 : CALL scaled_to_real(shell_particles%els(i)%r, s, cell)
834 : END DO
835 : ! Compute energies
836 : CALL force_env_calc_energy_force(force_env, &
837 : calc_force=.FALSE., &
838 : consistent_energies=.TRUE., &
839 2880 : calc_stress_tensor=.FALSE.)
840 2880 : CALL force_env_get(force_env, potential_energy=numer_energy(k))
841 : ! Reset cell
842 73440 : cell%hmat = cell_local%hmat
843 : END DO
844 1440 : CALL init_cell(cell)
845 2100 : IF (use_sym_strain_2d) THEN
846 48 : numer_pv_2d(ip, iq) = -0.5_dp*(numer_energy(1) - numer_energy(2))/dx_w
847 48 : numer_pv_2d(iq, ip) = numer_pv_2d(ip, iq)
848 48 : IF (output_unit > 0) THEN
849 24 : IF (globenv%run_type_id == debug_run) THEN
850 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T19,A,F7.4,A,T44,A,F7.4,A,T69,A)") &
851 24 : "DEBUG|", "E(e"//ACHAR(119 + ip)//ACHAR(119 + iq)//" +", dx_w, ")", &
852 24 : "E(e"//ACHAR(119 + ip)//ACHAR(119 + iq)//" -", dx_w, ")", &
853 48 : "pv(numerical)"
854 : WRITE (UNIT=output_unit, FMT="(T2,A,2(1X,F24.8),1X,F22.8)") &
855 24 : "DEBUG|", numer_energy(1:2), numer_pv_2d(ip, iq)
856 : ELSE
857 : WRITE (UNIT=output_unit, FMT="(/,T7,A,F7.4,A,T27,A,F7.4,A,T49,A)") &
858 0 : "E(e"//ACHAR(119 + ip)//ACHAR(119 + iq)//" +", dx_w, ")", &
859 0 : "E(e"//ACHAR(119 + ip)//ACHAR(119 + iq)//" -", dx_w, ")", &
860 0 : "pv(numerical)"
861 : WRITE (UNIT=output_unit, FMT="(3(1X,F19.8))") &
862 0 : numer_energy(1:2), numer_pv_2d(ip, iq)
863 : END IF
864 : END IF
865 : ELSE
866 1392 : numer_stress(ip, iq) = 0.5_dp*(numer_energy(1) - numer_energy(2))/dx_w
867 1392 : IF (output_unit > 0) THEN
868 99 : IF (globenv%run_type_id == debug_run) THEN
869 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T19,A,F7.4,A,T44,A,F7.4,A,T69,A)") &
870 81 : "DEBUG|", "E("//ACHAR(119 + ip)//ACHAR(119 + iq)//" +", dx_w, ")", &
871 81 : "E("//ACHAR(119 + ip)//ACHAR(119 + iq)//" -", dx_w, ")", &
872 162 : "f(numerical)"
873 : WRITE (UNIT=output_unit, FMT="(T2,A,2(1X,F24.8),1X,F22.8)") &
874 81 : "DEBUG|", numer_energy(1:2), numer_stress(ip, iq)
875 : ELSE
876 : WRITE (UNIT=output_unit, FMT="(/,T7,A,F7.4,A,T27,A,F7.4,A,T49,A)") &
877 18 : "E("//ACHAR(119 + ip)//ACHAR(119 + iq)//" +", dx_w, ")", &
878 18 : "E("//ACHAR(119 + ip)//ACHAR(119 + iq)//" -", dx_w, ")", &
879 36 : "f(numerical)"
880 : WRITE (UNIT=output_unit, FMT="(3(1X,F19.8))") &
881 18 : numer_energy(1:2), numer_stress(ip, iq)
882 : END IF
883 : END IF
884 : END IF
885 : END DO
886 : END DO
887 :
888 : ! Reset positions and rebuild original environment
889 220 : cell%symmetry_id = symmetry_id
890 220 : CALL init_cell(cell)
891 7418 : DO i = 1, natom
892 50606 : particles%els(i)%r = ref_pos_atom(i, :)
893 : END DO
894 1760 : DO i = 1, ncore
895 11000 : core_particles%els(i)%r = ref_pos_core(i, :)
896 : END DO
897 1760 : DO i = 1, nshell
898 11000 : shell_particles%els(i)%r = ref_pos_shell(i, :)
899 : END DO
900 : CALL force_env_calc_energy_force(force_env, &
901 : calc_force=.FALSE., &
902 : consistent_energies=.TRUE., &
903 220 : calc_stress_tensor=.FALSE.)
904 :
905 : ! Computing pv_test
906 2860 : virial%pv_virial = 0.0_dp
907 220 : IF (use_sym_strain_2d) THEN
908 208 : virial%pv_virial = numer_pv_2d
909 : ELSE
910 816 : DO i = 1, 3
911 2652 : DO j = 1, 3
912 7956 : DO k = 1, 3
913 : virial%pv_virial(i, j) = virial%pv_virial(i, j) - &
914 : 0.5_dp*(numer_stress(i, k)*cell_local%hmat(j, k) + &
915 7344 : numer_stress(j, k)*cell_local%hmat(i, k))
916 : END DO
917 : END DO
918 : END DO
919 : END IF
920 220 : IF (output_unit > 0) THEN
921 21 : IF (globenv%run_type_id == debug_run) THEN
922 : CALL section_vals_val_get(force_env%force_env_section, "PRINT%FORCES%FORCE_UNIT", &
923 17 : c_val=unit_string)
924 17 : CALL write_stress_tensor(virial%pv_virial, output_unit, cell, unit_string, virial%pv_numer)
925 : END IF
926 : WRITE (output_unit, "(/,A,/)") " **************************** "// &
927 21 : "NUMERICAL STRESS END *****************************"
928 : END IF
929 :
930 : CALL cp_print_key_finished_output(output_unit, logger, force_env%force_env_section, &
931 220 : "PRINT%STRESS_TENSOR")
932 :
933 : ! Release storage
934 220 : IF (ASSOCIATED(ref_pos_atom)) THEN
935 220 : DEALLOCATE (ref_pos_atom)
936 : END IF
937 220 : IF (ASSOCIATED(ref_pos_core)) THEN
938 4 : DEALLOCATE (ref_pos_core)
939 : END IF
940 220 : IF (ASSOCIATED(ref_pos_shell)) THEN
941 4 : DEALLOCATE (ref_pos_shell)
942 : END IF
943 220 : IF (ASSOCIATED(cell_local)) CALL cell_release(cell_local)
944 :
945 440 : END SUBROUTINE force_env_calc_num_pressure
946 :
947 : ! **************************************************************************************************
948 : !> \brief creates and initializes a force environment
949 : !> \param force_env the force env to create
950 : !> \param root_section ...
951 : !> \param para_env ...
952 : !> \param globenv ...
953 : !> \param fist_env , qs_env: exactly one of these should be
954 : !> associated, the one that is active
955 : !> \param qs_env ...
956 : !> \param meta_env ...
957 : !> \param sub_force_env ...
958 : !> \param qmmm_env ...
959 : !> \param qmmmx_env ...
960 : !> \param eip_env ...
961 : !> \param pwdft_env ...
962 : !> \param force_env_section ...
963 : !> \param mixed_env ...
964 : !> \param embed_env ...
965 : !> \param nnp_env ...
966 : !> \param ipi_env ...
967 : !> \par History
968 : !> 04.2003 created [fawzi]
969 : !> \author fawzi
970 : ! **************************************************************************************************
971 10791 : SUBROUTINE force_env_create(force_env, root_section, para_env, globenv, fist_env, &
972 : qs_env, meta_env, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, force_env_section, &
973 : mixed_env, embed_env, nnp_env, ipi_env)
974 :
975 : TYPE(force_env_type), POINTER :: force_env
976 : TYPE(section_vals_type), POINTER :: root_section
977 : TYPE(mp_para_env_type), POINTER :: para_env
978 : TYPE(global_environment_type), POINTER :: globenv
979 : TYPE(fist_environment_type), OPTIONAL, POINTER :: fist_env
980 : TYPE(qs_environment_type), OPTIONAL, POINTER :: qs_env
981 : TYPE(meta_env_type), OPTIONAL, POINTER :: meta_env
982 : TYPE(force_env_p_type), DIMENSION(:), OPTIONAL, &
983 : POINTER :: sub_force_env
984 : TYPE(qmmm_env_type), OPTIONAL, POINTER :: qmmm_env
985 : TYPE(qmmmx_env_type), OPTIONAL, POINTER :: qmmmx_env
986 : TYPE(eip_environment_type), OPTIONAL, POINTER :: eip_env
987 : TYPE(pwdft_environment_type), OPTIONAL, POINTER :: pwdft_env
988 : TYPE(section_vals_type), POINTER :: force_env_section
989 : TYPE(mixed_environment_type), OPTIONAL, POINTER :: mixed_env
990 : TYPE(embed_env_type), OPTIONAL, POINTER :: embed_env
991 : TYPE(nnp_type), OPTIONAL, POINTER :: nnp_env
992 : TYPE(ipi_environment_type), OPTIONAL, POINTER :: ipi_env
993 :
994 10791 : ALLOCATE (force_env)
995 : NULLIFY (force_env%fist_env, force_env%qs_env, &
996 : force_env%para_env, force_env%globenv, &
997 : force_env%meta_env, force_env%sub_force_env, &
998 : force_env%qmmm_env, force_env%qmmmx_env, force_env%fp_env, &
999 : force_env%force_env_section, force_env%eip_env, force_env%mixed_env, &
1000 : force_env%embed_env, force_env%pwdft_env, force_env%nnp_env, &
1001 : force_env%root_section)
1002 10791 : last_force_env_id = last_force_env_id + 1
1003 10791 : force_env%ref_count = 1
1004 : force_env%in_use = 0
1005 : force_env%additional_potential = 0.0_dp
1006 :
1007 10791 : force_env%globenv => globenv
1008 10791 : CALL globenv_retain(force_env%globenv)
1009 :
1010 10791 : force_env%root_section => root_section
1011 10791 : CALL section_vals_retain(root_section)
1012 :
1013 10791 : force_env%para_env => para_env
1014 10791 : CALL force_env%para_env%retain()
1015 :
1016 10791 : CALL section_vals_retain(force_env_section)
1017 10791 : force_env%force_env_section => force_env_section
1018 :
1019 10791 : IF (PRESENT(fist_env)) THEN
1020 2241 : CPASSERT(ASSOCIATED(fist_env))
1021 2241 : CPASSERT(force_env%in_use == 0)
1022 2241 : force_env%in_use = use_fist_force
1023 2241 : force_env%fist_env => fist_env
1024 : END IF
1025 10791 : IF (PRESENT(eip_env)) THEN
1026 8 : CPASSERT(ASSOCIATED(eip_env))
1027 8 : CPASSERT(force_env%in_use == 0)
1028 8 : force_env%in_use = use_eip_force
1029 8 : force_env%eip_env => eip_env
1030 : END IF
1031 10791 : IF (PRESENT(pwdft_env)) THEN
1032 20 : CPASSERT(ASSOCIATED(pwdft_env))
1033 20 : CPASSERT(force_env%in_use == 0)
1034 20 : force_env%in_use = use_pwdft_force
1035 20 : force_env%pwdft_env => pwdft_env
1036 : END IF
1037 10791 : IF (PRESENT(qs_env)) THEN
1038 8014 : CPASSERT(ASSOCIATED(qs_env))
1039 8014 : CPASSERT(force_env%in_use == 0)
1040 8014 : force_env%in_use = use_qs_force
1041 8014 : force_env%qs_env => qs_env
1042 : END IF
1043 10791 : IF (PRESENT(qmmm_env)) THEN
1044 326 : CPASSERT(ASSOCIATED(qmmm_env))
1045 326 : CPASSERT(force_env%in_use == 0)
1046 326 : force_env%in_use = use_qmmm
1047 326 : force_env%qmmm_env => qmmm_env
1048 : END IF
1049 10791 : IF (PRESENT(qmmmx_env)) THEN
1050 8 : CPASSERT(ASSOCIATED(qmmmx_env))
1051 8 : CPASSERT(force_env%in_use == 0)
1052 8 : force_env%in_use = use_qmmmx
1053 8 : force_env%qmmmx_env => qmmmx_env
1054 : END IF
1055 10791 : IF (PRESENT(mixed_env)) THEN
1056 136 : CPASSERT(ASSOCIATED(mixed_env))
1057 136 : CPASSERT(force_env%in_use == 0)
1058 136 : force_env%in_use = use_mixed_force
1059 136 : force_env%mixed_env => mixed_env
1060 : END IF
1061 10791 : IF (PRESENT(embed_env)) THEN
1062 24 : CPASSERT(ASSOCIATED(embed_env))
1063 24 : CPASSERT(force_env%in_use == 0)
1064 24 : force_env%in_use = use_embed
1065 24 : force_env%embed_env => embed_env
1066 : END IF
1067 10791 : IF (PRESENT(nnp_env)) THEN
1068 14 : CPASSERT(ASSOCIATED(nnp_env))
1069 14 : CPASSERT(force_env%in_use == 0)
1070 14 : force_env%in_use = use_nnp_force
1071 14 : force_env%nnp_env => nnp_env
1072 : END IF
1073 10791 : IF (PRESENT(ipi_env)) THEN
1074 0 : CPASSERT(ASSOCIATED(ipi_env))
1075 0 : CPASSERT(force_env%in_use == 0)
1076 0 : force_env%in_use = use_ipi
1077 0 : force_env%ipi_env => ipi_env
1078 : END IF
1079 10791 : CPASSERT(force_env%in_use /= 0)
1080 :
1081 10791 : IF (PRESENT(sub_force_env)) THEN
1082 0 : force_env%sub_force_env => sub_force_env
1083 : END IF
1084 :
1085 10791 : IF (PRESENT(meta_env)) THEN
1086 0 : force_env%meta_env => meta_env
1087 : ELSE
1088 10791 : NULLIFY (force_env%meta_env)
1089 : END IF
1090 :
1091 10791 : END SUBROUTINE force_env_create
1092 :
1093 : ! **************************************************************************************************
1094 : !> \brief ****f* force_env_methods/mixed_energy_forces [1.0]
1095 : !>
1096 : !> Computes energy and forces for a mixed force_env type
1097 : !> \param force_env the force_env that holds the mixed_env type
1098 : !> \param calculate_forces decides if forces should be calculated
1099 : !> \par History
1100 : !> 11.06 created [fschiff]
1101 : !> 04.07 generalization to an illimited number of force_eval [tlaino]
1102 : !> 04.07 further generalization to force_eval with different geometrical
1103 : !> structures [tlaino]
1104 : !> 04.08 reorganizing the genmix structure (collecting common code)
1105 : !> 01.16 added CDFT [Nico Holmberg]
1106 : !> 08.17 added DFT embedding [Vladimir Rybkin]
1107 : !> \author Florian Schiffmann
1108 : ! **************************************************************************************************
1109 530 : SUBROUTINE mixed_energy_forces(force_env, calculate_forces)
1110 :
1111 : TYPE(force_env_type), POINTER :: force_env
1112 : LOGICAL, INTENT(IN) :: calculate_forces
1113 :
1114 : CHARACTER(LEN=default_path_length) :: coupling_function
1115 : CHARACTER(LEN=default_string_length) :: def_error, description, this_error
1116 : INTEGER :: iforce_eval, iparticle, istate(2), &
1117 : jparticle, mixing_type, my_group, &
1118 : natom, nforce_eval, source, unit_nr
1119 530 : INTEGER, DIMENSION(:), POINTER :: glob_natoms, itmplist, map_index
1120 : LOGICAL :: dip_exists
1121 : REAL(KIND=dp) :: coupling_parameter, dedf, der_1, der_2, &
1122 : dx, energy, err, lambda, lerr, &
1123 : restraint_strength, restraint_target, &
1124 : sd
1125 : REAL(KIND=dp), DIMENSION(3) :: dip_mix
1126 530 : REAL(KIND=dp), DIMENSION(:), POINTER :: energies
1127 : TYPE(cell_type), POINTER :: cell_mix
1128 : TYPE(cp_logger_type), POINTER :: logger, my_logger
1129 530 : TYPE(cp_result_p_type), DIMENSION(:), POINTER :: results
1130 : TYPE(cp_result_type), POINTER :: loc_results, results_mix
1131 530 : TYPE(cp_subsys_p_type), DIMENSION(:), POINTER :: subsystems
1132 : TYPE(cp_subsys_type), POINTER :: subsys_mix
1133 : TYPE(mixed_energy_type), POINTER :: mixed_energy
1134 530 : TYPE(mixed_force_type), DIMENSION(:), POINTER :: global_forces
1135 : TYPE(particle_list_p_type), DIMENSION(:), POINTER :: particles
1136 : TYPE(particle_list_type), POINTER :: particles_mix
1137 : TYPE(section_vals_type), POINTER :: force_env_section, gen_section, &
1138 : mapping_section, mixed_section, &
1139 : root_section
1140 530 : TYPE(virial_p_type), DIMENSION(:), POINTER :: virials
1141 : TYPE(virial_type), POINTER :: loc_virial, virial_mix
1142 :
1143 1060 : logger => cp_get_default_logger()
1144 530 : CPASSERT(ASSOCIATED(force_env))
1145 : ! Get infos about the mixed subsys
1146 : CALL force_env_get(force_env=force_env, &
1147 : subsys=subsys_mix, &
1148 : force_env_section=force_env_section, &
1149 : root_section=root_section, &
1150 530 : cell=cell_mix)
1151 : CALL cp_subsys_get(subsys=subsys_mix, &
1152 : particles=particles_mix, &
1153 : virial=virial_mix, &
1154 530 : results=results_mix)
1155 530 : NULLIFY (map_index, glob_natoms, global_forces, itmplist)
1156 :
1157 530 : nforce_eval = SIZE(force_env%sub_force_env)
1158 530 : mixed_section => section_vals_get_subs_vals(force_env_section, "MIXED")
1159 530 : mapping_section => section_vals_get_subs_vals(mixed_section, "MAPPING")
1160 : ! Global Info
1161 2742 : ALLOCATE (subsystems(nforce_eval))
1162 2212 : ALLOCATE (particles(nforce_eval))
1163 : ! Local Info to sync
1164 2742 : ALLOCATE (global_forces(nforce_eval))
1165 1060 : ALLOCATE (energies(nforce_eval))
1166 1590 : ALLOCATE (glob_natoms(nforce_eval))
1167 2212 : ALLOCATE (virials(nforce_eval))
1168 2212 : ALLOCATE (results(nforce_eval))
1169 1682 : energies = 0.0_dp
1170 1682 : glob_natoms = 0
1171 : ! Check if mixed CDFT calculation is requested and initialize
1172 530 : CALL mixed_cdft_init(force_env, calculate_forces)
1173 :
1174 : !
1175 530 : IF (.NOT. force_env%mixed_env%do_mixed_cdft) THEN
1176 1358 : DO iforce_eval = 1, nforce_eval
1177 928 : NULLIFY (subsystems(iforce_eval)%subsys, particles(iforce_eval)%list)
1178 928 : NULLIFY (results(iforce_eval)%results, virials(iforce_eval)%virial)
1179 212512 : ALLOCATE (virials(iforce_eval)%virial)
1180 928 : CALL cp_result_create(results(iforce_eval)%results)
1181 928 : IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) CYCLE
1182 : ! From this point on the error is the sub_error
1183 466 : my_group = force_env%mixed_env%group_distribution(force_env%para_env%mepos)
1184 466 : my_logger => force_env%mixed_env%sub_logger(my_group + 1)%p
1185 : ! Copy iterations info (they are updated only in the main mixed_env)
1186 466 : CALL cp_iteration_info_copy_iter(logger%iter_info, my_logger%iter_info)
1187 466 : CALL cp_add_default_logger(my_logger)
1188 :
1189 : ! Get all available subsys
1190 : CALL force_env_get(force_env=force_env%sub_force_env(iforce_eval)%force_env, &
1191 466 : subsys=subsystems(iforce_eval)%subsys)
1192 :
1193 : ! all force_env share the same cell
1194 466 : CALL cp_subsys_set(subsystems(iforce_eval)%subsys, cell=cell_mix)
1195 :
1196 : ! Get available particles
1197 : CALL cp_subsys_get(subsys=subsystems(iforce_eval)%subsys, &
1198 466 : particles=particles(iforce_eval)%list)
1199 :
1200 : ! Get Mapping index array
1201 466 : natom = SIZE(particles(iforce_eval)%list%els)
1202 :
1203 : CALL get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, &
1204 466 : map_index)
1205 :
1206 : ! Mapping particles from iforce_eval environment to the mixed env
1207 439077 : DO iparticle = 1, natom
1208 438611 : jparticle = map_index(iparticle)
1209 3070743 : particles(iforce_eval)%list%els(iparticle)%r = particles_mix%els(jparticle)%r
1210 : END DO
1211 :
1212 : ! Calculate energy and forces for each sub_force_env
1213 : CALL force_env_calc_energy_force(force_env%sub_force_env(iforce_eval)%force_env, &
1214 : calc_force=calculate_forces, &
1215 466 : skip_external_control=.TRUE.)
1216 :
1217 : ! Only the rank 0 process collect info for each computation
1218 466 : IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%is_source()) THEN
1219 : CALL force_env_get(force_env%sub_force_env(iforce_eval)%force_env, &
1220 464 : potential_energy=energy)
1221 : CALL cp_subsys_get(subsystems(iforce_eval)%subsys, &
1222 464 : virial=loc_virial, results=loc_results)
1223 464 : energies(iforce_eval) = energy
1224 464 : glob_natoms(iforce_eval) = natom
1225 464 : virials(iforce_eval)%virial = loc_virial
1226 464 : CALL cp_result_copy(loc_results, results(iforce_eval)%results)
1227 : END IF
1228 : ! Deallocate map_index array
1229 466 : IF (ASSOCIATED(map_index)) THEN
1230 466 : DEALLOCATE (map_index)
1231 : END IF
1232 1358 : CALL cp_rm_default_logger()
1233 : END DO
1234 : ELSE
1235 : CALL mixed_cdft_energy_forces(force_env, calculate_forces, particles, energies, &
1236 100 : glob_natoms, virials, results)
1237 : END IF
1238 : ! Handling Parallel execution
1239 530 : CALL force_env%para_env%sync()
1240 : ! Post CDFT operations
1241 530 : CALL mixed_cdft_post_energy_forces(force_env)
1242 : ! Let's transfer energy, natom, forces, virials
1243 2834 : CALL force_env%para_env%sum(energies)
1244 2834 : CALL force_env%para_env%sum(glob_natoms)
1245 : ! Transfer forces
1246 1682 : DO iforce_eval = 1, nforce_eval
1247 3456 : ALLOCATE (global_forces(iforce_eval)%forces(3, glob_natoms(iforce_eval)))
1248 3512208 : global_forces(iforce_eval)%forces = 0.0_dp
1249 1152 : IF (ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) THEN
1250 652 : IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%is_source()) THEN
1251 : ! Forces
1252 439458 : DO iparticle = 1, glob_natoms(iforce_eval)
1253 : global_forces(iforce_eval)%forces(:, iparticle) = &
1254 3072750 : particles(iforce_eval)%list%els(iparticle)%f
1255 : END DO
1256 : END IF
1257 : END IF
1258 7023264 : CALL force_env%para_env%sum(global_forces(iforce_eval)%forces)
1259 : !Transfer only the relevant part of the virial..
1260 1152 : CALL force_env%para_env%sum(virials(iforce_eval)%virial%pv_total)
1261 1152 : CALL force_env%para_env%sum(virials(iforce_eval)%virial%pv_kinetic)
1262 1152 : CALL force_env%para_env%sum(virials(iforce_eval)%virial%pv_virial)
1263 1152 : CALL force_env%para_env%sum(virials(iforce_eval)%virial%pv_xc)
1264 1152 : CALL force_env%para_env%sum(virials(iforce_eval)%virial%pv_fock_4c)
1265 1152 : CALL force_env%para_env%sum(virials(iforce_eval)%virial%pv_constraint)
1266 : !Transfer results
1267 1152 : source = 0
1268 1152 : IF (ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) THEN
1269 652 : IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%is_source()) &
1270 576 : source = force_env%para_env%mepos
1271 : END IF
1272 1152 : CALL force_env%para_env%sum(source)
1273 1682 : CALL cp_results_mp_bcast(results(iforce_eval)%results, source, force_env%para_env)
1274 : END DO
1275 :
1276 2834 : force_env%mixed_env%energies = energies
1277 : ! Start combining the different sub_force_env
1278 : CALL get_mixed_env(mixed_env=force_env%mixed_env, &
1279 530 : mixed_energy=mixed_energy)
1280 :
1281 : !NB: do this for all MIXING_TYPE values, since some need it (e.g. linear mixing
1282 : !NB if the first system has fewer atoms than the second)
1283 440700 : DO iparticle = 1, SIZE(particles_mix%els)
1284 1761210 : particles_mix%els(iparticle)%f(:) = 0.0_dp
1285 : END DO
1286 :
1287 530 : CALL section_vals_val_get(mixed_section, "MIXING_TYPE", i_val=mixing_type)
1288 42 : SELECT CASE (mixing_type)
1289 : CASE (mix_linear_combination)
1290 : ! Support offered only 2 force_eval
1291 42 : CPASSERT(nforce_eval == 2)
1292 42 : CALL section_vals_val_get(mixed_section, "LINEAR%LAMBDA", r_val=lambda)
1293 42 : mixed_energy%pot = lambda*energies(1) + (1.0_dp - lambda)*energies(2)
1294 : ! General Mapping of forces...
1295 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1296 42 : lambda, 1, nforce_eval, map_index, mapping_section, .TRUE.)
1297 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1298 42 : (1.0_dp - lambda), 2, nforce_eval, map_index, mapping_section, .FALSE.)
1299 : CASE (mix_minimum)
1300 : ! Support offered only 2 force_eval
1301 0 : CPASSERT(nforce_eval == 2)
1302 0 : IF (energies(1) < energies(2)) THEN
1303 0 : mixed_energy%pot = energies(1)
1304 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1305 0 : 1.0_dp, 1, nforce_eval, map_index, mapping_section, .TRUE.)
1306 : ELSE
1307 0 : mixed_energy%pot = energies(2)
1308 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1309 0 : 1.0_dp, 2, nforce_eval, map_index, mapping_section, .TRUE.)
1310 : END IF
1311 : CASE (mix_coupled)
1312 : ! Support offered only 2 force_eval
1313 12 : CPASSERT(nforce_eval == 2)
1314 : CALL section_vals_val_get(mixed_section, "COUPLING%COUPLING_PARAMETER", &
1315 12 : r_val=coupling_parameter)
1316 12 : sd = SQRT((energies(1) - energies(2))**2 + 4.0_dp*coupling_parameter**2)
1317 12 : der_1 = (1.0_dp - (1.0_dp/(2.0_dp*sd))*2.0_dp*(energies(1) - energies(2)))/2.0_dp
1318 12 : der_2 = (1.0_dp + (1.0_dp/(2.0_dp*sd))*2.0_dp*(energies(1) - energies(2)))/2.0_dp
1319 12 : mixed_energy%pot = (energies(1) + energies(2) - sd)/2.0_dp
1320 : ! General Mapping of forces...
1321 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1322 12 : der_1, 1, nforce_eval, map_index, mapping_section, .TRUE.)
1323 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1324 12 : der_2, 2, nforce_eval, map_index, mapping_section, .FALSE.)
1325 : CASE (mix_restrained)
1326 : ! Support offered only 2 force_eval
1327 12 : CPASSERT(nforce_eval == 2)
1328 : CALL section_vals_val_get(mixed_section, "RESTRAINT%RESTRAINT_TARGET", &
1329 12 : r_val=restraint_target)
1330 : CALL section_vals_val_get(mixed_section, "RESTRAINT%RESTRAINT_STRENGTH", &
1331 12 : r_val=restraint_strength)
1332 12 : mixed_energy%pot = energies(1) + restraint_strength*(energies(1) - energies(2) - restraint_target)**2
1333 12 : der_2 = -2.0_dp*restraint_strength*(energies(1) - energies(2) - restraint_target)
1334 12 : der_1 = 1.0_dp - der_2
1335 : ! General Mapping of forces...
1336 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1337 12 : der_1, 1, nforce_eval, map_index, mapping_section, .TRUE.)
1338 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1339 12 : der_2, 2, nforce_eval, map_index, mapping_section, .FALSE.)
1340 : CASE (mix_generic)
1341 : ! Support any number of force_eval sections
1342 364 : gen_section => section_vals_get_subs_vals(mixed_section, "GENERIC")
1343 : CALL get_generic_info(gen_section, "MIXING_FUNCTION", coupling_function, force_env%mixed_env%par, &
1344 364 : force_env%mixed_env%val, energies)
1345 364 : CALL initf(1)
1346 364 : CALL parsef(1, TRIM(coupling_function), force_env%mixed_env%par)
1347 : ! Now the hardest part.. map energy with corresponding force_eval
1348 364 : mixed_energy%pot = evalf(1, force_env%mixed_env%val)
1349 364 : CPASSERT(EvalErrType <= 0)
1350 364 : CALL zero_virial(virial_mix, reset=.FALSE.)
1351 364 : CALL cp_results_erase(results_mix)
1352 1160 : DO iforce_eval = 1, nforce_eval
1353 796 : CALL section_vals_val_get(gen_section, "DX", r_val=dx)
1354 796 : CALL section_vals_val_get(gen_section, "ERROR_LIMIT", r_val=lerr)
1355 796 : dedf = evalfd(1, iforce_eval, force_env%mixed_env%val, dx, err)
1356 796 : IF (ABS(err) > lerr) THEN
1357 0 : WRITE (this_error, "(A,G12.6,A)") "(", err, ")"
1358 0 : WRITE (def_error, "(A,G12.6,A)") "(", lerr, ")"
1359 0 : CALL compress(this_error, .TRUE.)
1360 0 : CALL compress(def_error, .TRUE.)
1361 : CALL cp_warn(__LOCATION__, &
1362 : 'ASSERTION (cond) failed at line '//cp_to_string(__LINE__)// &
1363 : ' Error '//TRIM(this_error)//' in computing numerical derivatives larger then'// &
1364 0 : TRIM(def_error)//' .')
1365 : END IF
1366 : ! General Mapping of forces...
1367 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1368 796 : dedf, iforce_eval, nforce_eval, map_index, mapping_section, .FALSE.)
1369 1956 : force_env%mixed_env%val(iforce_eval) = energies(iforce_eval)
1370 : END DO
1371 : ! Let's store the needed information..
1372 364 : force_env%mixed_env%dx = dx
1373 364 : force_env%mixed_env%lerr = lerr
1374 364 : force_env%mixed_env%coupling_function = TRIM(coupling_function)
1375 364 : CALL finalizef()
1376 : CASE (mix_cdft)
1377 : ! Supports any number of force_evals for calculation of CDFT properties, but forces only from two
1378 100 : CALL section_vals_val_get(mixed_section, "MIXED_CDFT%LAMBDA", r_val=lambda)
1379 : ! Get the states which determine the forces
1380 100 : CALL section_vals_val_get(mixed_section, "MIXED_CDFT%FORCE_STATES", i_vals=itmplist)
1381 100 : IF (SIZE(itmplist) /= 2) &
1382 : CALL cp_abort(__LOCATION__, &
1383 0 : "Keyword FORCE_STATES takes exactly two input values.")
1384 300 : IF (ANY(itmplist < 0)) &
1385 0 : CPABORT("Invalid force_eval index.")
1386 300 : istate = itmplist
1387 100 : IF (istate(1) > nforce_eval .OR. istate(2) > nforce_eval) &
1388 0 : CPABORT("Invalid force_eval index.")
1389 100 : mixed_energy%pot = lambda*energies(istate(1)) + (1.0_dp - lambda)*energies(istate(2))
1390 : ! General Mapping of forces...
1391 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1392 100 : lambda, istate(1), nforce_eval, map_index, mapping_section, .TRUE.)
1393 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1394 100 : (1.0_dp - lambda), istate(2), nforce_eval, map_index, mapping_section, .FALSE.)
1395 : CASE DEFAULT
1396 596 : CPABORT("Unknown mixing type for mixed_energy_forces")
1397 : END SELECT
1398 : !Simply deallocate and loose the pointer references..
1399 1682 : DO iforce_eval = 1, nforce_eval
1400 1152 : DEALLOCATE (global_forces(iforce_eval)%forces)
1401 1152 : IF (ASSOCIATED(virials(iforce_eval)%virial)) DEALLOCATE (virials(iforce_eval)%virial)
1402 1682 : CALL cp_result_release(results(iforce_eval)%results)
1403 : END DO
1404 530 : DEALLOCATE (global_forces)
1405 530 : DEALLOCATE (subsystems)
1406 530 : DEALLOCATE (particles)
1407 530 : DEALLOCATE (energies)
1408 530 : DEALLOCATE (glob_natoms)
1409 530 : DEALLOCATE (virials)
1410 530 : DEALLOCATE (results)
1411 : ! Print Section
1412 : unit_nr = cp_print_key_unit_nr(logger, mixed_section, "PRINT%DIPOLE", &
1413 530 : extension=".data", middle_name="MIXED_DIPOLE", log_filename=.FALSE.)
1414 530 : IF (unit_nr > 0) THEN
1415 108 : description = '[DIPOLE]'
1416 108 : dip_exists = test_for_result(results=results_mix, description=description)
1417 108 : IF (dip_exists) THEN
1418 66 : CALL get_results(results=results_mix, description=description, values=dip_mix)
1419 66 : WRITE (unit_nr, '(/,1X,A,T48,3F21.16)') "MIXED ENV| DIPOLE ( A.U.)|", dip_mix
1420 264 : WRITE (unit_nr, '( 1X,A,T48,3F21.16)') "MIXED ENV| DIPOLE (Debye)|", dip_mix*debye
1421 : ELSE
1422 42 : WRITE (unit_nr, *) "NO FORCE_EVAL section calculated the dipole"
1423 : END IF
1424 : END IF
1425 530 : CALL cp_print_key_finished_output(unit_nr, logger, mixed_section, "PRINT%DIPOLE")
1426 1060 : END SUBROUTINE mixed_energy_forces
1427 :
1428 : ! **************************************************************************************************
1429 : !> \brief Driver routine for mixed CDFT energy and force calculations
1430 : !> \param force_env the force_env that holds the mixed_env
1431 : !> \param calculate_forces if forces should be calculated
1432 : !> \param particles system particles
1433 : !> \param energies the energies of the CDFT states
1434 : !> \param glob_natoms the total number of particles
1435 : !> \param virials the virials stored in subsys
1436 : !> \param results results stored in subsys
1437 : !> \par History
1438 : !> 01.17 created [Nico Holmberg]
1439 : !> \author Nico Holmberg
1440 : ! **************************************************************************************************
1441 100 : SUBROUTINE mixed_cdft_energy_forces(force_env, calculate_forces, particles, energies, &
1442 : glob_natoms, virials, results)
1443 : TYPE(force_env_type), POINTER :: force_env
1444 : LOGICAL, INTENT(IN) :: calculate_forces
1445 : TYPE(particle_list_p_type), DIMENSION(:), POINTER :: particles
1446 : REAL(KIND=dp), DIMENSION(:), POINTER :: energies
1447 : INTEGER, DIMENSION(:), POINTER :: glob_natoms
1448 : TYPE(virial_p_type), DIMENSION(:), POINTER :: virials
1449 : TYPE(cp_result_p_type), DIMENSION(:), POINTER :: results
1450 :
1451 : INTEGER :: iforce_eval, iparticle, jparticle, &
1452 : my_group, natom, nforce_eval
1453 100 : INTEGER, DIMENSION(:), POINTER :: map_index
1454 : REAL(KIND=dp) :: energy
1455 : TYPE(cell_type), POINTER :: cell_mix
1456 : TYPE(cp_logger_type), POINTER :: logger, my_logger
1457 : TYPE(cp_result_type), POINTER :: loc_results, results_mix
1458 100 : TYPE(cp_subsys_p_type), DIMENSION(:), POINTER :: subsystems
1459 : TYPE(cp_subsys_type), POINTER :: subsys_mix
1460 : TYPE(particle_list_type), POINTER :: particles_mix
1461 : TYPE(section_vals_type), POINTER :: force_env_section, mapping_section, &
1462 : mixed_section, root_section
1463 : TYPE(virial_type), POINTER :: loc_virial, virial_mix
1464 :
1465 200 : logger => cp_get_default_logger()
1466 100 : CPASSERT(ASSOCIATED(force_env))
1467 : ! Get infos about the mixed subsys
1468 : CALL force_env_get(force_env=force_env, &
1469 : subsys=subsys_mix, &
1470 : force_env_section=force_env_section, &
1471 : root_section=root_section, &
1472 100 : cell=cell_mix)
1473 : CALL cp_subsys_get(subsys=subsys_mix, &
1474 : particles=particles_mix, &
1475 : virial=virial_mix, &
1476 100 : results=results_mix)
1477 100 : NULLIFY (map_index)
1478 100 : nforce_eval = SIZE(force_env%sub_force_env)
1479 100 : mixed_section => section_vals_get_subs_vals(force_env_section, "MIXED")
1480 100 : mapping_section => section_vals_get_subs_vals(mixed_section, "MAPPING")
1481 524 : ALLOCATE (subsystems(nforce_eval))
1482 324 : DO iforce_eval = 1, nforce_eval
1483 224 : NULLIFY (subsystems(iforce_eval)%subsys, particles(iforce_eval)%list)
1484 224 : NULLIFY (results(iforce_eval)%results, virials(iforce_eval)%virial)
1485 51296 : ALLOCATE (virials(iforce_eval)%virial)
1486 224 : CALL cp_result_create(results(iforce_eval)%results)
1487 224 : IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) CYCLE
1488 : ! Get all available subsys
1489 : CALL force_env_get(force_env=force_env%sub_force_env(iforce_eval)%force_env, &
1490 186 : subsys=subsystems(iforce_eval)%subsys)
1491 :
1492 : ! all force_env share the same cell
1493 186 : CALL cp_subsys_set(subsystems(iforce_eval)%subsys, cell=cell_mix)
1494 :
1495 : ! Get available particles
1496 : CALL cp_subsys_get(subsys=subsystems(iforce_eval)%subsys, &
1497 186 : particles=particles(iforce_eval)%list)
1498 :
1499 : ! Get Mapping index array
1500 186 : natom = SIZE(particles(iforce_eval)%list%els)
1501 : ! Serial mode need to deallocate first
1502 186 : IF (ASSOCIATED(map_index)) &
1503 86 : DEALLOCATE (map_index)
1504 : CALL get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, &
1505 186 : map_index)
1506 :
1507 : ! Mapping particles from iforce_eval environment to the mixed env
1508 668 : DO iparticle = 1, natom
1509 482 : jparticle = map_index(iparticle)
1510 3560 : particles(iforce_eval)%list%els(iparticle)%r = particles_mix%els(jparticle)%r
1511 : END DO
1512 : ! Mixed CDFT + QMMM: Need to translate now
1513 186 : IF (force_env%mixed_env%do_mixed_qmmm_cdft) &
1514 124 : CALL apply_qmmm_translate(force_env%sub_force_env(iforce_eval)%force_env%qmmm_env)
1515 : END DO
1516 : ! For mixed CDFT calculations parallelized over CDFT states
1517 : ! build weight and gradient on all processors before splitting into groups and
1518 : ! starting energy calculation
1519 100 : CALL mixed_cdft_build_weight(force_env, calculate_forces)
1520 324 : DO iforce_eval = 1, nforce_eval
1521 224 : IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) CYCLE
1522 : ! From this point on the error is the sub_error
1523 186 : IF (force_env%mixed_env%cdft_control%run_type == mixed_cdft_serial .AND. iforce_eval >= 2) THEN
1524 86 : my_logger => force_env%mixed_env%cdft_control%sub_logger(iforce_eval - 1)%p
1525 : ELSE
1526 100 : my_group = force_env%mixed_env%group_distribution(force_env%para_env%mepos)
1527 100 : my_logger => force_env%mixed_env%sub_logger(my_group + 1)%p
1528 : END IF
1529 : ! Copy iterations info (they are updated only in the main mixed_env)
1530 186 : CALL cp_iteration_info_copy_iter(logger%iter_info, my_logger%iter_info)
1531 186 : CALL cp_add_default_logger(my_logger)
1532 : ! Serial CDFT calculation: transfer weight/gradient
1533 186 : CALL mixed_cdft_build_weight(force_env, calculate_forces, iforce_eval)
1534 : ! Calculate energy and forces for each sub_force_env
1535 : CALL force_env_calc_energy_force(force_env%sub_force_env(iforce_eval)%force_env, &
1536 : calc_force=calculate_forces, &
1537 186 : skip_external_control=.TRUE.)
1538 : ! Only the rank 0 process collect info for each computation
1539 186 : IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%is_source()) THEN
1540 : CALL force_env_get(force_env%sub_force_env(iforce_eval)%force_env, &
1541 112 : potential_energy=energy)
1542 : CALL cp_subsys_get(subsystems(iforce_eval)%subsys, &
1543 112 : virial=loc_virial, results=loc_results)
1544 112 : energies(iforce_eval) = energy
1545 112 : glob_natoms(iforce_eval) = natom
1546 112 : virials(iforce_eval)%virial = loc_virial
1547 112 : CALL cp_result_copy(loc_results, results(iforce_eval)%results)
1548 : END IF
1549 : ! Deallocate map_index array
1550 186 : IF (ASSOCIATED(map_index)) THEN
1551 100 : DEALLOCATE (map_index)
1552 : END IF
1553 324 : CALL cp_rm_default_logger()
1554 : END DO
1555 100 : DEALLOCATE (subsystems)
1556 :
1557 100 : END SUBROUTINE mixed_cdft_energy_forces
1558 :
1559 : ! **************************************************************************************************
1560 : !> \brief Perform additional tasks for mixed CDFT calculations after solving the electronic structure
1561 : !> of both CDFT states
1562 : !> \param force_env the force_env that holds the CDFT states
1563 : !> \par History
1564 : !> 01.17 created [Nico Holmberg]
1565 : !> \author Nico Holmberg
1566 : ! **************************************************************************************************
1567 530 : SUBROUTINE mixed_cdft_post_energy_forces(force_env)
1568 : TYPE(force_env_type), POINTER :: force_env
1569 :
1570 : INTEGER :: iforce_eval, nforce_eval, nvar
1571 : TYPE(dft_control_type), POINTER :: dft_control
1572 : TYPE(qs_environment_type), POINTER :: qs_env
1573 :
1574 530 : CPASSERT(ASSOCIATED(force_env))
1575 530 : NULLIFY (qs_env, dft_control)
1576 530 : IF (force_env%mixed_env%do_mixed_cdft) THEN
1577 100 : nforce_eval = SIZE(force_env%sub_force_env)
1578 100 : nvar = force_env%mixed_env%cdft_control%nconstraint
1579 : ! Transfer cdft strengths for writing restart
1580 100 : IF (.NOT. ASSOCIATED(force_env%mixed_env%strength)) &
1581 312 : ALLOCATE (force_env%mixed_env%strength(nforce_eval, nvar))
1582 430 : force_env%mixed_env%strength = 0.0_dp
1583 324 : DO iforce_eval = 1, nforce_eval
1584 224 : IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) CYCLE
1585 186 : IF (force_env%mixed_env%do_mixed_qmmm_cdft) THEN
1586 24 : qs_env => force_env%sub_force_env(iforce_eval)%force_env%qmmm_env%qs_env
1587 : ELSE
1588 162 : CALL force_env_get(force_env%sub_force_env(iforce_eval)%force_env, qs_env=qs_env)
1589 : END IF
1590 186 : CALL get_qs_env(qs_env, dft_control=dft_control)
1591 186 : IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%is_source()) &
1592 478 : force_env%mixed_env%strength(iforce_eval, :) = dft_control%qs_control%cdft_control%strength(:)
1593 : END DO
1594 760 : CALL force_env%para_env%sum(force_env%mixed_env%strength)
1595 : ! Mixed CDFT: calculate ET coupling
1596 100 : IF (force_env%mixed_env%do_mixed_et) THEN
1597 100 : IF (MODULO(force_env%mixed_env%cdft_control%sim_step, force_env%mixed_env%et_freq) == 0) &
1598 100 : CALL mixed_cdft_calculate_coupling(force_env)
1599 : END IF
1600 : END IF
1601 :
1602 530 : END SUBROUTINE mixed_cdft_post_energy_forces
1603 :
1604 : ! **************************************************************************************************
1605 : !> \brief Computes the total energy for an embedded calculation
1606 : !> \param force_env ...
1607 : !> \author Vladimir Rybkin
1608 : ! **************************************************************************************************
1609 24 : SUBROUTINE embed_energy(force_env)
1610 :
1611 : TYPE(force_env_type), POINTER :: force_env
1612 :
1613 : INTEGER :: iforce_eval, iparticle, jparticle, &
1614 : my_group, natom, nforce_eval
1615 24 : INTEGER, DIMENSION(:), POINTER :: glob_natoms, map_index
1616 : LOGICAL :: converged_embed
1617 : REAL(KIND=dp) :: energy
1618 : REAL(KIND=dp), DIMENSION(:), POINTER :: energies
1619 : TYPE(cell_type), POINTER :: cell_embed
1620 : TYPE(cp_logger_type), POINTER :: logger, my_logger
1621 24 : TYPE(cp_result_p_type), DIMENSION(:), POINTER :: results
1622 : TYPE(cp_result_type), POINTER :: loc_results, results_embed
1623 24 : TYPE(cp_subsys_p_type), DIMENSION(:), POINTER :: subsystems
1624 : TYPE(cp_subsys_type), POINTER :: subsys_embed
1625 : TYPE(dft_control_type), POINTER :: dft_control
1626 24 : TYPE(particle_list_p_type), DIMENSION(:), POINTER :: particles
1627 : TYPE(particle_list_type), POINTER :: particles_embed
1628 : TYPE(pw_env_type), POINTER :: pw_env
1629 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1630 : TYPE(pw_r3d_rs_type), POINTER :: embed_pot, spin_embed_pot
1631 : TYPE(section_vals_type), POINTER :: embed_section, force_env_section, &
1632 : mapping_section, root_section
1633 :
1634 48 : logger => cp_get_default_logger()
1635 24 : CPASSERT(ASSOCIATED(force_env))
1636 : ! Get infos about the embedding subsys
1637 : CALL force_env_get(force_env=force_env, &
1638 : subsys=subsys_embed, &
1639 : force_env_section=force_env_section, &
1640 : root_section=root_section, &
1641 24 : cell=cell_embed)
1642 : CALL cp_subsys_get(subsys=subsys_embed, &
1643 : particles=particles_embed, &
1644 24 : results=results_embed)
1645 24 : NULLIFY (map_index, glob_natoms)
1646 :
1647 24 : nforce_eval = SIZE(force_env%sub_force_env)
1648 24 : embed_section => section_vals_get_subs_vals(force_env_section, "EMBED")
1649 24 : mapping_section => section_vals_get_subs_vals(embed_section, "MAPPING")
1650 : ! Global Info
1651 168 : ALLOCATE (subsystems(nforce_eval))
1652 144 : ALLOCATE (particles(nforce_eval))
1653 : ! Local Info to sync
1654 48 : ALLOCATE (energies(nforce_eval))
1655 72 : ALLOCATE (glob_natoms(nforce_eval))
1656 144 : ALLOCATE (results(nforce_eval))
1657 120 : energies = 0.0_dp
1658 120 : glob_natoms = 0
1659 :
1660 120 : DO iforce_eval = 1, nforce_eval
1661 96 : NULLIFY (subsystems(iforce_eval)%subsys, particles(iforce_eval)%list)
1662 96 : NULLIFY (results(iforce_eval)%results)
1663 96 : CALL cp_result_create(results(iforce_eval)%results)
1664 96 : IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) CYCLE
1665 : ! From this point on the error is the sub_error
1666 96 : my_group = force_env%embed_env%group_distribution(force_env%para_env%mepos)
1667 96 : my_logger => force_env%embed_env%sub_logger(my_group + 1)%p
1668 : ! Copy iterations info (they are updated only in the main embed_env)
1669 96 : CALL cp_iteration_info_copy_iter(logger%iter_info, my_logger%iter_info)
1670 96 : CALL cp_add_default_logger(my_logger)
1671 :
1672 : ! Get all available subsys
1673 : CALL force_env_get(force_env=force_env%sub_force_env(iforce_eval)%force_env, &
1674 96 : subsys=subsystems(iforce_eval)%subsys)
1675 :
1676 : ! Check if we import density from previous force calculations
1677 : ! Only for QUICKSTEP
1678 96 : IF (ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env%qs_env)) THEN
1679 96 : NULLIFY (dft_control)
1680 96 : CALL get_qs_env(force_env%sub_force_env(iforce_eval)%force_env%qs_env, dft_control=dft_control)
1681 96 : IF (dft_control%qs_control%ref_embed_subsys) THEN
1682 24 : IF (iforce_eval == 2) CPABORT("Density importing force_eval can't be the first.")
1683 : END IF
1684 : END IF
1685 :
1686 : ! all force_env share the same cell
1687 96 : CALL cp_subsys_set(subsystems(iforce_eval)%subsys, cell=cell_embed)
1688 :
1689 : ! Get available particles
1690 : CALL cp_subsys_get(subsys=subsystems(iforce_eval)%subsys, &
1691 96 : particles=particles(iforce_eval)%list)
1692 :
1693 : ! Get Mapping index array
1694 96 : natom = SIZE(particles(iforce_eval)%list%els)
1695 :
1696 : CALL get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, &
1697 96 : map_index, .TRUE.)
1698 :
1699 : ! Mapping particles from iforce_eval environment to the embed env
1700 310 : DO iparticle = 1, natom
1701 214 : jparticle = map_index(iparticle)
1702 1594 : particles(iforce_eval)%list%els(iparticle)%r = particles_embed%els(jparticle)%r
1703 : END DO
1704 :
1705 : ! Calculate energy and forces for each sub_force_env
1706 : CALL force_env_calc_energy_force(force_env%sub_force_env(iforce_eval)%force_env, &
1707 : calc_force=.FALSE., &
1708 96 : skip_external_control=.TRUE.)
1709 :
1710 : ! Call DFT embedding
1711 96 : IF (ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env%qs_env)) THEN
1712 96 : NULLIFY (dft_control)
1713 96 : CALL get_qs_env(force_env%sub_force_env(iforce_eval)%force_env%qs_env, dft_control=dft_control)
1714 96 : IF (dft_control%qs_control%ref_embed_subsys) THEN
1715 : ! Now we can optimize the embedding potential
1716 24 : CALL dft_embedding(force_env, iforce_eval, energies, converged_embed)
1717 24 : IF (.NOT. converged_embed) CPABORT("Embedding potential optimization not converged.")
1718 : END IF
1719 : ! Deallocate embedding potential on the high-level subsystem
1720 96 : IF (dft_control%qs_control%high_level_embed_subsys) THEN
1721 : CALL get_qs_env(qs_env=force_env%sub_force_env(iforce_eval)%force_env%qs_env, &
1722 24 : embed_pot=embed_pot, spin_embed_pot=spin_embed_pot, pw_env=pw_env)
1723 24 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1724 24 : CALL auxbas_pw_pool%give_back_pw(embed_pot)
1725 24 : IF (ASSOCIATED(embed_pot)) THEN
1726 24 : CALL embed_pot%release()
1727 24 : DEALLOCATE (embed_pot)
1728 : END IF
1729 24 : IF (ASSOCIATED(spin_embed_pot)) THEN
1730 12 : CALL auxbas_pw_pool%give_back_pw(spin_embed_pot)
1731 12 : CALL spin_embed_pot%release()
1732 12 : DEALLOCATE (spin_embed_pot)
1733 : END IF
1734 : END IF
1735 : END IF
1736 :
1737 : ! Only the rank 0 process collect info for each computation
1738 96 : IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%is_source()) THEN
1739 : CALL force_env_get(force_env%sub_force_env(iforce_eval)%force_env, &
1740 48 : potential_energy=energy)
1741 : CALL cp_subsys_get(subsystems(iforce_eval)%subsys, &
1742 48 : results=loc_results)
1743 48 : energies(iforce_eval) = energy
1744 48 : glob_natoms(iforce_eval) = natom
1745 48 : CALL cp_result_copy(loc_results, results(iforce_eval)%results)
1746 : END IF
1747 : ! Deallocate map_index array
1748 96 : IF (ASSOCIATED(map_index)) THEN
1749 96 : DEALLOCATE (map_index)
1750 : END IF
1751 120 : CALL cp_rm_default_logger()
1752 : END DO
1753 :
1754 : ! Handling Parallel execution
1755 24 : CALL force_env%para_env%sync()
1756 : ! Let's transfer energy, natom
1757 216 : CALL force_env%para_env%sum(energies)
1758 216 : CALL force_env%para_env%sum(glob_natoms)
1759 :
1760 216 : force_env%embed_env%energies = energies
1761 :
1762 : !NB if the first system has fewer atoms than the second)
1763 112 : DO iparticle = 1, SIZE(particles_embed%els)
1764 376 : particles_embed%els(iparticle)%f(:) = 0.0_dp
1765 : END DO
1766 :
1767 : ! ONIOM type of mixing in embedding: E = E_total + E_cluster_high - E_cluster
1768 24 : force_env%embed_env%pot_energy = energies(3) + energies(4) - energies(2)
1769 :
1770 : !Simply deallocate and loose the pointer references..
1771 120 : DO iforce_eval = 1, nforce_eval
1772 120 : CALL cp_result_release(results(iforce_eval)%results)
1773 : END DO
1774 24 : DEALLOCATE (subsystems)
1775 24 : DEALLOCATE (particles)
1776 24 : DEALLOCATE (energies)
1777 24 : DEALLOCATE (glob_natoms)
1778 24 : DEALLOCATE (results)
1779 :
1780 24 : END SUBROUTINE embed_energy
1781 :
1782 : ! **************************************************************************************************
1783 : !> \brief ...
1784 : !> \param force_env ...
1785 : !> \param ref_subsys_number ...
1786 : !> \param energies ...
1787 : !> \param converged_embed ...
1788 : ! **************************************************************************************************
1789 48 : SUBROUTINE dft_embedding(force_env, ref_subsys_number, energies, converged_embed)
1790 : TYPE(force_env_type), POINTER :: force_env
1791 : INTEGER :: ref_subsys_number
1792 : REAL(KIND=dp), DIMENSION(:), POINTER :: energies
1793 : LOGICAL :: converged_embed
1794 :
1795 : INTEGER :: embed_method
1796 : TYPE(section_vals_type), POINTER :: embed_section, force_env_section
1797 :
1798 : ! Find out which embedding scheme is used
1799 : CALL force_env_get(force_env=force_env, &
1800 24 : force_env_section=force_env_section)
1801 24 : embed_section => section_vals_get_subs_vals(force_env_section, "EMBED")
1802 :
1803 24 : CALL section_vals_val_get(embed_section, "EMBED_METHOD", i_val=embed_method)
1804 24 : SELECT CASE (embed_method)
1805 : CASE (dfet)
1806 : ! Density functional embedding
1807 24 : CALL dfet_embedding(force_env, ref_subsys_number, energies, converged_embed)
1808 : CASE (dmfet)
1809 : ! Density matrix embedding theory
1810 24 : CALL dmfet_embedding(force_env, ref_subsys_number, energies, converged_embed)
1811 : END SELECT
1812 :
1813 24 : END SUBROUTINE dft_embedding
1814 : ! **************************************************************************************************
1815 : !> \brief ... Main driver for DFT embedding
1816 : !> \param force_env ...
1817 : !> \param ref_subsys_number ...
1818 : !> \param energies ...
1819 : !> \param converged_embed ...
1820 : !> \author Vladimir Rybkin
1821 : ! **************************************************************************************************
1822 24 : SUBROUTINE dfet_embedding(force_env, ref_subsys_number, energies, converged_embed)
1823 : TYPE(force_env_type), POINTER :: force_env
1824 : INTEGER :: ref_subsys_number
1825 : REAL(KIND=dp), DIMENSION(:), POINTER :: energies
1826 : LOGICAL :: converged_embed
1827 :
1828 : CHARACTER(LEN=*), PARAMETER :: routineN = 'dfet_embedding'
1829 :
1830 : INTEGER :: cluster_subsys_num, handle, &
1831 : i_force_eval, i_iter, i_spin, &
1832 : nforce_eval, nspins, nspins_subsys, &
1833 : output_unit
1834 : REAL(KIND=dp) :: cluster_energy
1835 24 : REAL(KIND=dp), DIMENSION(:), POINTER :: rhs
1836 : TYPE(cp_logger_type), POINTER :: logger
1837 : TYPE(dft_control_type), POINTER :: dft_control
1838 24 : TYPE(opt_embed_pot_type) :: opt_embed
1839 : TYPE(pw_env_type), POINTER :: pw_env
1840 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1841 : TYPE(pw_r3d_rs_type) :: diff_rho_r, diff_rho_spin
1842 24 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r_ref, rho_r_subsys
1843 : TYPE(pw_r3d_rs_type), POINTER :: embed_pot, embed_pot_subsys, &
1844 : spin_embed_pot, spin_embed_pot_subsys
1845 : TYPE(qs_energy_type), POINTER :: energy
1846 : TYPE(qs_rho_type), POINTER :: rho, subsys_rho
1847 : TYPE(section_vals_type), POINTER :: dft_section, embed_section, &
1848 : force_env_section, input, &
1849 : mapping_section, opt_embed_section
1850 :
1851 24 : CALL timeset(routineN, handle)
1852 :
1853 24 : CALL cite_reference(Huang2011)
1854 24 : CALL cite_reference(Heaton_Burgess2007)
1855 :
1856 24 : CALL get_qs_env(qs_env=force_env%sub_force_env(ref_subsys_number)%force_env%qs_env)
1857 :
1858 : ! Reveal input file
1859 24 : NULLIFY (logger)
1860 24 : logger => cp_get_default_logger()
1861 : output_unit = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%PROGRAM_RUN_INFO", &
1862 24 : extension=".Log")
1863 :
1864 24 : NULLIFY (dft_section, input, opt_embed_section)
1865 24 : NULLIFY (energy, dft_control)
1866 :
1867 : CALL get_qs_env(qs_env=force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, &
1868 : pw_env=pw_env, dft_control=dft_control, rho=rho, energy=energy, &
1869 24 : input=input)
1870 24 : nspins = dft_control%nspins
1871 :
1872 24 : dft_section => section_vals_get_subs_vals(input, "DFT")
1873 : opt_embed_section => section_vals_get_subs_vals(input, &
1874 24 : "DFT%QS%OPT_EMBED")
1875 : ! Rho_r is the reference
1876 24 : CALL qs_rho_get(rho_struct=rho, rho_r=rho_r_ref)
1877 :
1878 : ! We need to understand how to treat spins states
1879 : CALL understand_spin_states(force_env, ref_subsys_number, opt_embed%change_spin, opt_embed%open_shell_embed, &
1880 24 : opt_embed%all_nspins)
1881 :
1882 : ! Prepare everything for the potential maximization
1883 : CALL prepare_embed_opt(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, opt_embed, &
1884 24 : opt_embed_section)
1885 :
1886 : ! Initialize embedding potential
1887 : CALL init_embed_pot(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, embed_pot, &
1888 : opt_embed%add_const_pot, opt_embed%Fermi_Amaldi, opt_embed%const_pot, &
1889 : opt_embed%open_shell_embed, spin_embed_pot, &
1890 24 : opt_embed%pot_diff, opt_embed%Coulomb_guess, opt_embed%grid_opt)
1891 :
1892 : ! Read embedding potential vector from the file
1893 24 : IF (opt_embed%read_embed_pot .OR. opt_embed%read_embed_pot_cube) CALL read_embed_pot( &
1894 : force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, embed_pot, spin_embed_pot, &
1895 6 : opt_embed_section, opt_embed)
1896 :
1897 : ! Prepare the pw object to store density differences
1898 24 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1899 24 : CALL auxbas_pw_pool%create_pw(diff_rho_r)
1900 24 : CALL pw_zero(diff_rho_r)
1901 24 : IF (opt_embed%open_shell_embed) THEN
1902 12 : CALL auxbas_pw_pool%create_pw(diff_rho_spin)
1903 12 : CALL pw_zero(diff_rho_spin)
1904 : END IF
1905 :
1906 : ! Check the preliminary density differences
1907 58 : DO i_spin = 1, nspins
1908 58 : CALL pw_axpy(rho_r_ref(i_spin), diff_rho_r, -1.0_dp)
1909 : END DO
1910 24 : IF (opt_embed%open_shell_embed) THEN ! Spin part
1911 12 : IF (nspins == 2) THEN ! Reference systems has an open shell, else the reference diff_rho_spin is zero
1912 10 : CALL pw_axpy(rho_r_ref(1), diff_rho_spin, -1.0_dp)
1913 10 : CALL pw_axpy(rho_r_ref(2), diff_rho_spin, 1.0_dp)
1914 : END IF
1915 : END IF
1916 :
1917 72 : DO i_force_eval = 1, ref_subsys_number - 1
1918 48 : NULLIFY (subsys_rho, rho_r_subsys, dft_control)
1919 : CALL get_qs_env(force_env%sub_force_env(i_force_eval)%force_env%qs_env, rho=subsys_rho, energy=energy, &
1920 48 : dft_control=dft_control)
1921 48 : nspins_subsys = dft_control%nspins
1922 : ! Add subsystem densities
1923 48 : CALL qs_rho_get(rho_struct=subsys_rho, rho_r=rho_r_subsys)
1924 120 : DO i_spin = 1, nspins_subsys
1925 120 : CALL pw_axpy(rho_r_subsys(i_spin), diff_rho_r, allow_noncompatible_grids=.TRUE.)
1926 : END DO
1927 72 : IF (opt_embed%open_shell_embed) THEN ! Spin part
1928 24 : IF (nspins_subsys == 2) THEN ! The subsystem makes contribution if it is spin-polarized
1929 : ! We may need to change spin ONLY FOR THE SECOND SUBSYSTEM: that's the internal convention
1930 24 : IF ((i_force_eval == 2) .AND. (opt_embed%change_spin)) THEN
1931 2 : CALL pw_axpy(rho_r_subsys(1), diff_rho_spin, -1.0_dp, allow_noncompatible_grids=.TRUE.)
1932 2 : CALL pw_axpy(rho_r_subsys(2), diff_rho_spin, 1.0_dp, allow_noncompatible_grids=.TRUE.)
1933 : ELSE
1934 : ! First subsystem (always) and second subsystem (without spin change)
1935 22 : CALL pw_axpy(rho_r_subsys(1), diff_rho_spin, 1.0_dp, allow_noncompatible_grids=.TRUE.)
1936 22 : CALL pw_axpy(rho_r_subsys(2), diff_rho_spin, -1.0_dp, allow_noncompatible_grids=.TRUE.)
1937 : END IF
1938 : END IF
1939 : END IF
1940 : END DO
1941 :
1942 : ! Print density difference
1943 24 : CALL print_rho_diff(diff_rho_r, 0, force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, .FALSE.)
1944 24 : IF (opt_embed%open_shell_embed) THEN ! Spin part
1945 12 : CALL print_rho_spin_diff(diff_rho_spin, 0, force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, .FALSE.)
1946 : END IF
1947 :
1948 : ! Construct electrostatic guess if needed
1949 24 : IF (opt_embed%Coulomb_guess) THEN
1950 : ! Reveal resp charges for total system
1951 2 : nforce_eval = SIZE(force_env%sub_force_env)
1952 2 : NULLIFY (rhs)
1953 2 : CALL get_qs_env(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, rhs=rhs)
1954 : ! Get the mapping
1955 : CALL force_env_get(force_env=force_env, &
1956 2 : force_env_section=force_env_section)
1957 2 : embed_section => section_vals_get_subs_vals(force_env_section, "EMBED")
1958 2 : mapping_section => section_vals_get_subs_vals(embed_section, "MAPPING")
1959 :
1960 6 : DO i_force_eval = 1, ref_subsys_number - 1
1961 6 : IF (i_force_eval == 1) THEN
1962 : CALL Coulomb_guess(embed_pot, rhs, mapping_section, &
1963 2 : force_env%sub_force_env(i_force_eval)%force_env%qs_env, nforce_eval, i_force_eval, opt_embed%eta)
1964 : ELSE
1965 : CALL Coulomb_guess(opt_embed%pot_diff, rhs, mapping_section, &
1966 2 : force_env%sub_force_env(i_force_eval)%force_env%qs_env, nforce_eval, i_force_eval, opt_embed%eta)
1967 : END IF
1968 : END DO
1969 2 : CALL pw_axpy(opt_embed%pot_diff, embed_pot)
1970 2 : IF (.NOT. opt_embed%grid_opt) CALL pw_copy(embed_pot, opt_embed%const_pot)
1971 :
1972 : END IF
1973 :
1974 : ! Difference guess
1975 24 : IF (opt_embed%diff_guess) THEN
1976 2 : CALL pw_copy(diff_rho_r, embed_pot)
1977 2 : IF (.NOT. opt_embed%grid_opt) CALL pw_copy(embed_pot, opt_embed%const_pot)
1978 : ! Open shell
1979 2 : IF (opt_embed%open_shell_embed) CALL pw_copy(diff_rho_spin, spin_embed_pot)
1980 : END IF
1981 :
1982 : ! Calculate subsystems with trial embedding potential
1983 48 : DO i_iter = 1, opt_embed%n_iter
1984 48 : opt_embed%i_iter = i_iter
1985 :
1986 : ! Set the density difference as the negative reference one
1987 48 : CALL pw_zero(diff_rho_r)
1988 48 : CALL get_qs_env(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, dft_control=dft_control)
1989 48 : nspins = dft_control%nspins
1990 116 : DO i_spin = 1, nspins
1991 116 : CALL pw_axpy(rho_r_ref(i_spin), diff_rho_r, -1.0_dp)
1992 : END DO
1993 48 : IF (opt_embed%open_shell_embed) THEN ! Spin part
1994 26 : CALL pw_zero(diff_rho_spin)
1995 26 : IF (nspins == 2) THEN ! Reference systems has an open shell, else the reference diff_rho_spin is zero
1996 20 : CALL pw_axpy(rho_r_ref(1), diff_rho_spin, -1.0_dp)
1997 20 : CALL pw_axpy(rho_r_ref(2), diff_rho_spin, 1.0_dp)
1998 : END IF
1999 : END IF
2000 :
2001 144 : DO i_force_eval = 1, ref_subsys_number - 1
2002 96 : NULLIFY (dft_control)
2003 96 : CALL get_qs_env(force_env%sub_force_env(i_force_eval)%force_env%qs_env, dft_control=dft_control)
2004 96 : nspins_subsys = dft_control%nspins
2005 :
2006 96 : IF ((i_force_eval == 2) .AND. (opt_embed%change_spin)) THEN
2007 : ! Here we change the sign of the spin embedding potential due to spin change:
2008 : ! only in spin_embed_subsys
2009 : CALL make_subsys_embed_pot(force_env%sub_force_env(i_force_eval)%force_env%qs_env, &
2010 : embed_pot, embed_pot_subsys, spin_embed_pot, spin_embed_pot_subsys, &
2011 6 : opt_embed%open_shell_embed, .TRUE.)
2012 : ELSE ! Regular case
2013 : CALL make_subsys_embed_pot(force_env%sub_force_env(i_force_eval)%force_env%qs_env, &
2014 : embed_pot, embed_pot_subsys, spin_embed_pot, spin_embed_pot_subsys, &
2015 90 : opt_embed%open_shell_embed, .FALSE.)
2016 : END IF
2017 :
2018 : ! Switch on external potential in the subsystems
2019 96 : dft_control%apply_embed_pot = .TRUE.
2020 :
2021 : ! Add the embedding potential
2022 96 : CALL set_qs_env(force_env%sub_force_env(i_force_eval)%force_env%qs_env, embed_pot=embed_pot_subsys)
2023 96 : IF ((opt_embed%open_shell_embed) .AND. (nspins_subsys == 2)) THEN ! Spin part
2024 : CALL set_qs_env(force_env%sub_force_env(i_force_eval)%force_env%qs_env, &
2025 52 : spin_embed_pot=spin_embed_pot_subsys)
2026 : END IF
2027 :
2028 : ! Get the previous subsystem densities
2029 96 : CALL get_prev_density(opt_embed, force_env%sub_force_env(i_force_eval)%force_env, i_force_eval)
2030 :
2031 : ! Calculate the new density
2032 : CALL force_env_calc_energy_force(force_env=force_env%sub_force_env(i_force_eval)%force_env, &
2033 : calc_force=.FALSE., &
2034 96 : skip_external_control=.TRUE.)
2035 :
2036 96 : CALL get_max_subsys_diff(opt_embed, force_env%sub_force_env(i_force_eval)%force_env, i_force_eval)
2037 :
2038 : ! Extract subsystem density and energy
2039 96 : NULLIFY (rho_r_subsys, energy)
2040 :
2041 : CALL get_qs_env(force_env%sub_force_env(i_force_eval)%force_env%qs_env, rho=subsys_rho, &
2042 96 : energy=energy)
2043 96 : opt_embed%w_func(i_iter) = opt_embed%w_func(i_iter) + energy%total
2044 :
2045 : ! Find out which subsystem is the cluster
2046 96 : IF (dft_control%qs_control%cluster_embed_subsys) THEN
2047 48 : cluster_subsys_num = i_force_eval
2048 48 : cluster_energy = energy%total
2049 : END IF
2050 :
2051 : ! Add subsystem densities
2052 96 : CALL qs_rho_get(rho_struct=subsys_rho, rho_r=rho_r_subsys)
2053 244 : DO i_spin = 1, nspins_subsys
2054 244 : CALL pw_axpy(rho_r_subsys(i_spin), diff_rho_r, allow_noncompatible_grids=.TRUE.)
2055 : END DO
2056 96 : IF (opt_embed%open_shell_embed) THEN ! Spin part
2057 52 : IF (nspins_subsys == 2) THEN ! The subsystem makes contribution if it is spin-polarized
2058 : ! We may need to change spin ONLY FOR THE SECOND SUBSYSTEM: that's the internal convention
2059 52 : IF ((i_force_eval == 2) .AND. (opt_embed%change_spin)) THEN
2060 6 : CALL pw_axpy(rho_r_subsys(1), diff_rho_spin, -1.0_dp, allow_noncompatible_grids=.TRUE.)
2061 6 : CALL pw_axpy(rho_r_subsys(2), diff_rho_spin, 1.0_dp, allow_noncompatible_grids=.TRUE.)
2062 : ELSE
2063 : ! First subsystem (always) and second subsystem (without spin change)
2064 46 : CALL pw_axpy(rho_r_subsys(1), diff_rho_spin, 1.0_dp, allow_noncompatible_grids=.TRUE.)
2065 46 : CALL pw_axpy(rho_r_subsys(2), diff_rho_spin, -1.0_dp, allow_noncompatible_grids=.TRUE.)
2066 : END IF
2067 : END IF
2068 : END IF
2069 :
2070 : ! Release embedding potential for subsystem
2071 96 : CALL embed_pot_subsys%release()
2072 96 : DEALLOCATE (embed_pot_subsys)
2073 144 : IF (opt_embed%open_shell_embed) THEN
2074 52 : CALL spin_embed_pot_subsys%release()
2075 52 : DEALLOCATE (spin_embed_pot_subsys)
2076 : END IF
2077 :
2078 : END DO ! i_force_eval
2079 :
2080 : ! Print embedding potential for restart
2081 : CALL print_embed_restart(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, &
2082 : opt_embed%dimen_aux, opt_embed%embed_pot_coef, embed_pot, i_iter, &
2083 48 : spin_embed_pot, opt_embed%open_shell_embed, opt_embed%grid_opt, .FALSE.)
2084 : CALL print_pot_simple_grid(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, &
2085 : embed_pot, spin_embed_pot, i_iter, opt_embed%open_shell_embed, .FALSE., &
2086 48 : force_env%sub_force_env(cluster_subsys_num)%force_env%qs_env)
2087 :
2088 : ! Integrate the potential over density differences and add to w functional; also add regularization contribution
2089 116 : DO i_spin = 1, nspins ! Sum over nspins for the reference system, not subsystem!
2090 116 : opt_embed%w_func(i_iter) = opt_embed%w_func(i_iter) - pw_integral_ab(embed_pot, rho_r_ref(i_spin))
2091 : END DO
2092 : ! Spin part
2093 48 : IF (opt_embed%open_shell_embed) THEN
2094 : ! If reference system is not spin-polarized then it does not make a contribution to W functional
2095 26 : IF (nspins == 2) THEN
2096 : opt_embed%w_func(i_iter) = opt_embed%w_func(i_iter) &
2097 : - pw_integral_ab(spin_embed_pot, rho_r_ref(1)) &
2098 20 : + pw_integral_ab(spin_embed_pot, rho_r_ref(2))
2099 : END IF
2100 : END IF
2101 : ! Finally, add the regularization term
2102 48 : opt_embed%w_func(i_iter) = opt_embed%w_func(i_iter) + opt_embed%reg_term
2103 :
2104 : ! Print information and check convergence
2105 48 : CALL print_emb_opt_info(output_unit, i_iter, opt_embed)
2106 48 : CALL conv_check_embed(opt_embed, diff_rho_r, diff_rho_spin, output_unit)
2107 48 : IF (opt_embed%converged) EXIT
2108 :
2109 : ! Update the trust radius and control the step
2110 24 : IF ((i_iter > 1) .AND. (.NOT. opt_embed%steep_desc)) CALL step_control(opt_embed)
2111 :
2112 : ! Print density difference
2113 24 : CALL print_rho_diff(diff_rho_r, i_iter, force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, .FALSE.)
2114 24 : IF (opt_embed%open_shell_embed) THEN ! Spin part
2115 14 : CALL print_rho_spin_diff(diff_rho_spin, i_iter, force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, .FALSE.)
2116 : END IF
2117 :
2118 : ! Calculate potential gradient if the step has been accepted. Otherwise, we reuse the previous one
2119 :
2120 24 : IF (opt_embed%accept_step .AND. (.NOT. opt_embed%grid_opt)) &
2121 : CALL calculate_embed_pot_grad(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, &
2122 16 : diff_rho_r, diff_rho_spin, opt_embed)
2123 : ! Take the embedding step
2124 : CALL opt_embed_step(diff_rho_r, diff_rho_spin, opt_embed, embed_pot, spin_embed_pot, rho_r_ref, &
2125 48 : force_env%sub_force_env(ref_subsys_number)%force_env%qs_env)
2126 :
2127 : END DO ! i_iter
2128 :
2129 : ! Print final embedding potential for restart
2130 : CALL print_embed_restart(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, &
2131 : opt_embed%dimen_aux, opt_embed%embed_pot_coef, embed_pot, i_iter, &
2132 24 : spin_embed_pot, opt_embed%open_shell_embed, opt_embed%grid_opt, .TRUE.)
2133 : CALL print_pot_simple_grid(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, &
2134 : embed_pot, spin_embed_pot, i_iter, opt_embed%open_shell_embed, .TRUE., &
2135 24 : force_env%sub_force_env(cluster_subsys_num)%force_env%qs_env)
2136 :
2137 : ! Print final density difference
2138 : !CALL print_rho_diff(diff_rho_r, i_iter, force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, .TRUE.)
2139 24 : IF (opt_embed%open_shell_embed) THEN ! Spin part
2140 12 : CALL print_rho_spin_diff(diff_rho_spin, i_iter, force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, .TRUE.)
2141 : END IF
2142 :
2143 : ! Give away plane waves pools
2144 24 : CALL diff_rho_r%release()
2145 24 : IF (opt_embed%open_shell_embed) THEN
2146 12 : CALL diff_rho_spin%release()
2147 : END IF
2148 :
2149 : CALL cp_print_key_finished_output(output_unit, logger, force_env%force_env_section, &
2150 24 : "PRINT%PROGRAM_RUN_INFO")
2151 :
2152 : ! If converged send the embedding potential to the higher-level calculation.
2153 24 : IF (opt_embed%converged) THEN
2154 : CALL get_qs_env(force_env%sub_force_env(ref_subsys_number + 1)%force_env%qs_env, dft_control=dft_control, &
2155 24 : pw_env=pw_env)
2156 24 : nspins_subsys = dft_control%nspins
2157 24 : dft_control%apply_embed_pot = .TRUE.
2158 : ! The embedded subsystem corresponds to subsystem #2, where spin change is possible
2159 : CALL make_subsys_embed_pot(force_env%sub_force_env(ref_subsys_number + 1)%force_env%qs_env, &
2160 : embed_pot, embed_pot_subsys, spin_embed_pot, spin_embed_pot_subsys, &
2161 24 : opt_embed%open_shell_embed, opt_embed%change_spin)
2162 :
2163 24 : IF (opt_embed%Coulomb_guess) THEN
2164 2 : CALL pw_axpy(opt_embed%pot_diff, embed_pot_subsys, -1.0_dp, allow_noncompatible_grids=.TRUE.)
2165 : END IF
2166 :
2167 24 : CALL set_qs_env(force_env%sub_force_env(ref_subsys_number + 1)%force_env%qs_env, embed_pot=embed_pot_subsys)
2168 :
2169 24 : IF ((opt_embed%open_shell_embed) .AND. (nspins_subsys == 2)) THEN
2170 : CALL set_qs_env(force_env%sub_force_env(ref_subsys_number + 1)%force_env%qs_env, &
2171 12 : spin_embed_pot=spin_embed_pot_subsys)
2172 : END IF
2173 :
2174 : ! Substitute the correct energy in energies: only on rank 0
2175 24 : IF (force_env%sub_force_env(cluster_subsys_num)%force_env%para_env%is_source()) THEN
2176 12 : energies(cluster_subsys_num) = cluster_energy
2177 : END IF
2178 : END IF
2179 :
2180 : ! Deallocate and release opt_embed content
2181 24 : CALL release_opt_embed(opt_embed)
2182 :
2183 : ! Deallocate embedding potential
2184 24 : CALL embed_pot%release()
2185 24 : DEALLOCATE (embed_pot)
2186 24 : IF (opt_embed%open_shell_embed) THEN
2187 12 : CALL spin_embed_pot%release()
2188 12 : DEALLOCATE (spin_embed_pot)
2189 : END IF
2190 :
2191 24 : converged_embed = opt_embed%converged
2192 :
2193 24 : CALL timestop(handle)
2194 :
2195 48 : END SUBROUTINE dfet_embedding
2196 :
2197 : ! **************************************************************************************************
2198 : !> \brief Main driver for the DMFET embedding
2199 : !> \param force_env ...
2200 : !> \param ref_subsys_number ...
2201 : !> \param energies ...
2202 : !> \param converged_embed ...
2203 : !> \author Vladimir Rybkin
2204 : ! **************************************************************************************************
2205 0 : SUBROUTINE dmfet_embedding(force_env, ref_subsys_number, energies, converged_embed)
2206 : TYPE(force_env_type), POINTER :: force_env
2207 : INTEGER :: ref_subsys_number
2208 : REAL(KIND=dp), DIMENSION(:), POINTER :: energies
2209 : LOGICAL :: converged_embed
2210 :
2211 : CHARACTER(LEN=*), PARAMETER :: routineN = 'dmfet_embedding'
2212 :
2213 : INTEGER :: cluster_subsys_num, handle, &
2214 : i_force_eval, i_iter, output_unit
2215 : LOGICAL :: subsys_open_shell
2216 : REAL(KIND=dp) :: cluster_energy
2217 : TYPE(cp_logger_type), POINTER :: logger
2218 : TYPE(dft_control_type), POINTER :: dft_control
2219 : TYPE(mp_para_env_type), POINTER :: para_env
2220 0 : TYPE(opt_dmfet_pot_type) :: opt_dmfet
2221 : TYPE(qs_energy_type), POINTER :: energy
2222 : TYPE(section_vals_type), POINTER :: dft_section, input, opt_dmfet_section
2223 :
2224 0 : CALL timeset(routineN, handle)
2225 :
2226 : CALL get_qs_env(qs_env=force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, &
2227 0 : para_env=para_env)
2228 :
2229 : ! Reveal input file
2230 0 : NULLIFY (logger)
2231 0 : logger => cp_get_default_logger()
2232 : output_unit = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%PROGRAM_RUN_INFO", &
2233 0 : extension=".Log")
2234 :
2235 0 : NULLIFY (dft_section, input, opt_dmfet_section)
2236 0 : NULLIFY (energy)
2237 :
2238 : CALL get_qs_env(qs_env=force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, &
2239 0 : energy=energy, input=input)
2240 :
2241 0 : dft_section => section_vals_get_subs_vals(input, "DFT")
2242 : opt_dmfet_section => section_vals_get_subs_vals(input, &
2243 0 : "DFT%QS%OPT_DMFET")
2244 :
2245 : ! We need to understand how to treat spins states
2246 : CALL understand_spin_states(force_env, ref_subsys_number, opt_dmfet%change_spin, opt_dmfet%open_shell_embed, &
2247 0 : opt_dmfet%all_nspins)
2248 :
2249 : ! Prepare for the potential optimization
2250 : CALL prepare_dmfet_opt(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, &
2251 0 : opt_dmfet, opt_dmfet_section)
2252 :
2253 : ! Get the reference density matrix/matrices
2254 0 : subsys_open_shell = subsys_spin(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env)
2255 : CALL build_full_dm(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, &
2256 0 : opt_dmfet%dm_total, subsys_open_shell, opt_dmfet%open_shell_embed, opt_dmfet%dm_total_beta)
2257 :
2258 : ! Check the preliminary DM difference
2259 0 : CALL cp_fm_copy_general(opt_dmfet%dm_total, opt_dmfet%dm_diff, para_env)
2260 0 : IF (opt_dmfet%open_shell_embed) CALL cp_fm_copy_general(opt_dmfet%dm_total_beta, &
2261 0 : opt_dmfet%dm_diff_beta, para_env)
2262 :
2263 0 : DO i_force_eval = 1, ref_subsys_number - 1
2264 :
2265 : ! Get the subsystem density matrix/matrices
2266 0 : subsys_open_shell = subsys_spin(force_env%sub_force_env(i_force_eval)%force_env%qs_env)
2267 :
2268 : CALL build_full_dm(force_env%sub_force_env(i_force_eval)%force_env%qs_env, &
2269 : opt_dmfet%dm_subsys, subsys_open_shell, opt_dmfet%open_shell_embed, &
2270 0 : opt_dmfet%dm_subsys_beta)
2271 :
2272 0 : CALL cp_fm_scale_and_add(-1.0_dp, opt_dmfet%dm_diff, 1.0_dp, opt_dmfet%dm_subsys)
2273 :
2274 0 : IF (opt_dmfet%open_shell_embed) CALL cp_fm_scale_and_add(-1.0_dp, opt_dmfet%dm_diff_beta, &
2275 0 : 1.0_dp, opt_dmfet%dm_subsys_beta)
2276 :
2277 : END DO
2278 :
2279 : ! Main loop of iterative matrix potential optimization
2280 0 : DO i_iter = 1, opt_dmfet%n_iter
2281 :
2282 0 : opt_dmfet%i_iter = i_iter
2283 :
2284 : ! Set the dm difference as the reference one
2285 0 : CALL cp_fm_copy_general(opt_dmfet%dm_total, opt_dmfet%dm_diff, para_env)
2286 :
2287 0 : IF (opt_dmfet%open_shell_embed) CALL cp_fm_copy_general(opt_dmfet%dm_total_beta, &
2288 0 : opt_dmfet%dm_diff_beta, para_env)
2289 :
2290 : ! Loop over force evaluations
2291 0 : DO i_force_eval = 1, ref_subsys_number - 1
2292 :
2293 : ! Switch on external potential in the subsystems
2294 0 : NULLIFY (dft_control)
2295 0 : CALL get_qs_env(force_env%sub_force_env(i_force_eval)%force_env%qs_env, dft_control=dft_control)
2296 0 : dft_control%apply_dmfet_pot = .TRUE.
2297 :
2298 : ! Calculate the new density
2299 : CALL force_env_calc_energy_force(force_env=force_env%sub_force_env(i_force_eval)%force_env, &
2300 : calc_force=.FALSE., &
2301 0 : skip_external_control=.TRUE.)
2302 :
2303 : ! Extract subsystem density matrix and energy
2304 0 : NULLIFY (energy)
2305 :
2306 0 : CALL get_qs_env(force_env%sub_force_env(i_force_eval)%force_env%qs_env, energy=energy)
2307 0 : opt_dmfet%w_func(i_iter) = opt_dmfet%w_func(i_iter) + energy%total
2308 :
2309 : ! Find out which subsystem is the cluster
2310 0 : IF (dft_control%qs_control%cluster_embed_subsys) THEN
2311 0 : cluster_subsys_num = i_force_eval
2312 0 : cluster_energy = energy%total
2313 : END IF
2314 :
2315 : ! Add subsystem density matrices
2316 0 : subsys_open_shell = subsys_spin(force_env%sub_force_env(i_force_eval)%force_env%qs_env)
2317 :
2318 : CALL build_full_dm(force_env%sub_force_env(i_force_eval)%force_env%qs_env, &
2319 : opt_dmfet%dm_subsys, subsys_open_shell, opt_dmfet%open_shell_embed, &
2320 0 : opt_dmfet%dm_subsys_beta)
2321 :
2322 0 : IF (opt_dmfet%open_shell_embed) THEN ! Open-shell embedding
2323 : ! We may need to change spin ONLY FOR THE SECOND SUBSYSTEM: that's the internal convention
2324 0 : IF ((i_force_eval == 2) .AND. (opt_dmfet%change_spin)) THEN
2325 0 : CALL cp_fm_scale_and_add(-1.0_dp, opt_dmfet%dm_diff_beta, 1.0_dp, opt_dmfet%dm_subsys)
2326 0 : CALL cp_fm_scale_and_add(-1.0_dp, opt_dmfet%dm_diff, 1.0_dp, opt_dmfet%dm_subsys_beta)
2327 : ELSE
2328 0 : CALL cp_fm_scale_and_add(-1.0_dp, opt_dmfet%dm_diff, 1.0_dp, opt_dmfet%dm_subsys)
2329 0 : CALL cp_fm_scale_and_add(-1.0_dp, opt_dmfet%dm_diff_beta, 1.0_dp, opt_dmfet%dm_subsys_beta)
2330 : END IF
2331 : ELSE ! Closed-shell embedding
2332 0 : CALL cp_fm_scale_and_add(-1.0_dp, opt_dmfet%dm_diff, 1.0_dp, opt_dmfet%dm_subsys)
2333 : END IF
2334 :
2335 : END DO ! i_force_eval
2336 :
2337 0 : CALL check_dmfet(opt_dmfet, force_env%sub_force_env(ref_subsys_number)%force_env%qs_env)
2338 :
2339 : END DO ! i_iter
2340 :
2341 : ! Substitute the correct energy in energies: only on rank 0
2342 0 : IF (force_env%sub_force_env(cluster_subsys_num)%force_env%para_env%is_source()) THEN
2343 0 : energies(cluster_subsys_num) = cluster_energy
2344 : END IF
2345 :
2346 0 : CALL release_dmfet_opt(opt_dmfet)
2347 :
2348 0 : converged_embed = .FALSE.
2349 :
2350 0 : END SUBROUTINE dmfet_embedding
2351 :
2352 : END MODULE force_env_methods
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