Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 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_control_types, ONLY: dft_control_type
34 : USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add
35 : USE cp_fm_types, ONLY: cp_fm_copy_general
36 : USE cp_iter_types, ONLY: cp_iteration_info_copy_iter
37 : USE cp_log_handling, ONLY: cp_add_default_logger,&
38 : cp_get_default_logger,&
39 : cp_logger_type,&
40 : cp_rm_default_logger,&
41 : cp_to_string
42 : USE cp_output_handling, ONLY: cp_print_key_finished_output,&
43 : cp_print_key_unit_nr,&
44 : low_print_level
45 : USE cp_result_methods, ONLY: cp_results_erase,&
46 : cp_results_mp_bcast,&
47 : get_results,&
48 : test_for_result
49 : USE cp_result_types, ONLY: cp_result_copy,&
50 : cp_result_create,&
51 : cp_result_p_type,&
52 : cp_result_release,&
53 : cp_result_type
54 : USE cp_subsys_types, ONLY: cp_subsys_get,&
55 : cp_subsys_p_type,&
56 : cp_subsys_set,&
57 : cp_subsys_type
58 : USE eip_environment_types, ONLY: eip_environment_type
59 : USE eip_silicon, ONLY: eip_bazant,&
60 : eip_lenosky
61 : USE embed_types, ONLY: embed_env_type,&
62 : opt_dmfet_pot_type,&
63 : opt_embed_pot_type
64 : USE external_potential_methods, ONLY: add_external_potential
65 : USE fist_environment_types, ONLY: fist_environment_type
66 : USE fist_force, ONLY: fist_calc_energy_force
67 : USE force_env_types, ONLY: &
68 : force_env_get, force_env_get_natom, force_env_p_type, force_env_set, force_env_type, &
69 : use_eip_force, use_embed, use_fist_force, use_mixed_force, use_nnp_force, use_prog_name, &
70 : use_pwdft_force, use_qmmm, use_qmmmx, use_qs_force
71 : USE force_env_utils, ONLY: rescale_forces,&
72 : write_atener,&
73 : write_forces
74 : USE force_fields_util, ONLY: get_generic_info
75 : USE fp_methods, ONLY: fp_eval
76 : USE fparser, ONLY: EvalErrType,&
77 : evalf,&
78 : evalfd,&
79 : finalizef,&
80 : initf,&
81 : parsef
82 : USE global_types, ONLY: global_environment_type,&
83 : globenv_retain
84 : USE grrm_utils, ONLY: write_grrm
85 : USE input_constants, ONLY: &
86 : debug_run, dfet, dmfet, mix_cdft, mix_coupled, mix_generic, mix_linear_combination, &
87 : mix_minimum, mix_restrained, mixed_cdft_serial, use_bazant_eip, use_lenosky_eip
88 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
89 : section_vals_retain,&
90 : section_vals_type,&
91 : section_vals_val_get
92 : USE kahan_sum, ONLY: accurate_sum
93 : USE kinds, ONLY: default_path_length,&
94 : default_string_length,&
95 : dp
96 : USE machine, ONLY: m_memory
97 : USE mathlib, ONLY: abnormal_value
98 : USE message_passing, ONLY: mp_para_env_type
99 : USE metadynamics_types, ONLY: meta_env_type
100 : USE mixed_cdft_methods, ONLY: mixed_cdft_build_weight,&
101 : mixed_cdft_calculate_coupling,&
102 : mixed_cdft_init
103 : USE mixed_energy_types, ONLY: mixed_energy_type,&
104 : mixed_force_type
105 : USE mixed_environment_types, ONLY: get_mixed_env,&
106 : mixed_environment_type
107 : USE mixed_environment_utils, ONLY: get_subsys_map_index,&
108 : mixed_map_forces
109 : USE molecule_kind_list_types, ONLY: molecule_kind_list_type
110 : USE molecule_kind_types, ONLY: get_molecule_kind,&
111 : molecule_kind_type
112 : USE nnp_environment_types, ONLY: nnp_type
113 : USE nnp_force, ONLY: nnp_calc_energy_force
114 : USE optimize_dmfet_potential, ONLY: build_full_dm,&
115 : check_dmfet,&
116 : prepare_dmfet_opt,&
117 : release_dmfet_opt,&
118 : subsys_spin
119 : USE optimize_embedding_potential, ONLY: &
120 : Coulomb_guess, calculate_embed_pot_grad, conv_check_embed, get_max_subsys_diff, &
121 : get_prev_density, init_embed_pot, make_subsys_embed_pot, opt_embed_step, &
122 : prepare_embed_opt, print_emb_opt_info, print_embed_restart, print_pot_simple_grid, &
123 : print_rho_diff, print_rho_spin_diff, read_embed_pot, release_opt_embed, step_control, &
124 : understand_spin_states
125 : USE particle_list_types, ONLY: particle_list_p_type,&
126 : particle_list_type
127 : USE physcon, ONLY: debye
128 : USE pw_env_types, ONLY: pw_env_get,&
129 : pw_env_type
130 : USE pw_methods, ONLY: pw_axpy,&
131 : pw_copy,&
132 : pw_integral_ab,&
133 : pw_zero
134 : USE pw_pool_types, ONLY: pw_pool_type
135 : USE pw_types, ONLY: pw_r3d_rs_type
136 : USE pwdft_environment, ONLY: pwdft_calc_energy_force
137 : USE pwdft_environment_types, ONLY: pwdft_environment_type
138 : USE qmmm_force, ONLY: qmmm_calc_energy_force
139 : USE qmmm_types, ONLY: qmmm_env_type
140 : USE qmmm_util, ONLY: apply_qmmm_translate
141 : USE qmmmx_force, ONLY: qmmmx_calc_energy_force
142 : USE qmmmx_types, ONLY: qmmmx_env_type
143 : USE qs_energy_types, ONLY: qs_energy_type
144 : USE qs_environment_types, ONLY: get_qs_env,&
145 : qs_environment_type,&
146 : set_qs_env
147 : USE qs_force, ONLY: qs_calc_energy_force
148 : USE qs_rho_types, ONLY: qs_rho_get,&
149 : qs_rho_type
150 : USE restraint, ONLY: restraint_control
151 : USE scine_utils, ONLY: write_scine
152 : USE string_utilities, ONLY: compress
153 : USE virial_methods, ONLY: write_stress_tensor,&
154 : write_stress_tensor_components
155 : USE virial_types, ONLY: symmetrize_virial,&
156 : virial_p_type,&
157 : virial_type,&
158 : zero_virial
159 : #include "./base/base_uses.f90"
160 :
161 : IMPLICIT NONE
162 :
163 : PRIVATE
164 :
165 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'force_env_methods'
166 :
167 : PUBLIC :: force_env_create, &
168 : force_env_calc_energy_force, &
169 : force_env_calc_num_pressure
170 :
171 : INTEGER, SAVE, PRIVATE :: last_force_env_id = 0
172 :
173 : CONTAINS
174 :
175 : ! **************************************************************************************************
176 : !> \brief Interface routine for force and energy calculations
177 : !> \param force_env the force_env of which you want the energy and forces
178 : !> \param calc_force if false the forces *might* be left unchanged
179 : !> or be invalid, no guarantees can be given. Defaults to true
180 : !> \param consistent_energies Performs an additional qs_ks_update_qs_env, so
181 : !> that the energies are appropriate to the forces, they are in the
182 : !> non-selfconsistent case not consistent to each other! [08.2005, TdK]
183 : !> \param skip_external_control ...
184 : !> \param eval_energy_forces ...
185 : !> \param require_consistent_energy_force ...
186 : !> \param linres ...
187 : !> \param calc_stress_tensor ...
188 : !> \author CJM & fawzi
189 : ! **************************************************************************************************
190 200822 : RECURSIVE SUBROUTINE force_env_calc_energy_force(force_env, calc_force, &
191 : consistent_energies, skip_external_control, eval_energy_forces, &
192 : require_consistent_energy_force, linres, calc_stress_tensor)
193 :
194 : TYPE(force_env_type), POINTER :: force_env
195 : LOGICAL, INTENT(IN), OPTIONAL :: calc_force, consistent_energies, skip_external_control, &
196 : eval_energy_forces, require_consistent_energy_force, linres, calc_stress_tensor
197 :
198 : REAL(kind=dp), PARAMETER :: ateps = 1.0E-6_dp
199 :
200 : INTEGER :: i, ikind, j, nat, ndigits, nfixed_atoms, &
201 : nfixed_atoms_total, nkind, &
202 : output_unit, print_forces, print_grrm, &
203 : print_scine
204 : LOGICAL :: calculate_forces, calculate_stress_tensor, energy_consistency, eval_ef, &
205 : linres_run, my_skip, print_components
206 : REAL(KIND=dp) :: checksum, e_entropy, e_gap, e_pot, &
207 : sum_energy, sum_pv_virial, &
208 : sum_stress_tensor
209 : REAL(KIND=dp), DIMENSION(3) :: grand_total_force, total_force
210 : REAL(KIND=dp), DIMENSION(3, 3) :: atomic_stress_tensor, diff_stress_tensor
211 : TYPE(atprop_type), POINTER :: atprop_env
212 : TYPE(cell_type), POINTER :: cell
213 : TYPE(cp_logger_type), POINTER :: logger
214 : TYPE(cp_subsys_type), POINTER :: subsys
215 : TYPE(molecule_kind_list_type), POINTER :: molecule_kinds
216 100411 : TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
217 : TYPE(molecule_kind_type), POINTER :: molecule_kind
218 : TYPE(particle_list_type), POINTER :: core_particles, particles, &
219 : shell_particles
220 : TYPE(virial_type), POINTER :: virial
221 :
222 100411 : NULLIFY (logger, virial, subsys, atprop_env, cell)
223 200822 : logger => cp_get_default_logger()
224 100411 : eval_ef = .TRUE.
225 100411 : my_skip = .FALSE.
226 100411 : calculate_forces = .TRUE.
227 100411 : energy_consistency = .FALSE.
228 100411 : linres_run = .FALSE.
229 100411 : e_gap = -1.0_dp
230 100411 : e_entropy = -1.0_dp
231 :
232 100411 : IF (PRESENT(eval_energy_forces)) eval_ef = eval_energy_forces
233 100411 : IF (PRESENT(skip_external_control)) my_skip = skip_external_control
234 100411 : IF (PRESENT(calc_force)) calculate_forces = calc_force
235 100411 : IF (PRESENT(calc_stress_tensor)) THEN
236 7344 : calculate_stress_tensor = calc_stress_tensor
237 : ELSE
238 93067 : calculate_stress_tensor = calculate_forces
239 : END IF
240 100411 : IF (PRESENT(consistent_energies)) energy_consistency = consistent_energies
241 100411 : IF (PRESENT(linres)) linres_run = linres
242 :
243 100411 : CPASSERT(ASSOCIATED(force_env))
244 100411 : CPASSERT(force_env%ref_count > 0)
245 100411 : CALL force_env_get(force_env, subsys=subsys)
246 100411 : CALL force_env_set(force_env, additional_potential=0.0_dp)
247 100411 : CALL cp_subsys_get(subsys, virial=virial, atprop=atprop_env, cell=cell)
248 100411 : IF (virial%pv_availability) CALL zero_virial(virial, reset=.FALSE.)
249 :
250 100411 : nat = force_env_get_natom(force_env)
251 100411 : CALL atprop_init(atprop_env, nat)
252 100411 : IF (eval_ef) THEN
253 179783 : SELECT CASE (force_env%in_use)
254 : CASE (use_fist_force)
255 79510 : CALL fist_calc_energy_force(force_env%fist_env)
256 : CASE (use_qs_force)
257 16121 : CALL qs_calc_energy_force(force_env%qs_env, calculate_forces, energy_consistency, linres_run)
258 : CASE (use_pwdft_force)
259 14 : IF (virial%pv_availability .AND. calculate_stress_tensor) THEN
260 0 : CALL pwdft_calc_energy_force(force_env%pwdft_env, calculate_forces,.NOT. virial%pv_numer)
261 : ELSE
262 14 : CALL pwdft_calc_energy_force(force_env%pwdft_env, calculate_forces, .FALSE.)
263 : END IF
264 14 : e_gap = force_env%pwdft_env%energy%band_gap
265 14 : e_entropy = force_env%pwdft_env%energy%entropy
266 : CASE (use_eip_force)
267 22 : IF (force_env%eip_env%eip_model == use_lenosky_eip) THEN
268 0 : CALL eip_lenosky(force_env%eip_env)
269 22 : ELSE IF (force_env%eip_env%eip_model == use_bazant_eip) THEN
270 22 : CALL eip_bazant(force_env%eip_env)
271 : END IF
272 : CASE (use_qmmm)
273 : CALL qmmm_calc_energy_force(force_env%qmmm_env, &
274 3698 : calculate_forces, energy_consistency, linres=linres_run)
275 : CASE (use_qmmmx)
276 : CALL qmmmx_calc_energy_force(force_env%qmmmx_env, &
277 : calculate_forces, energy_consistency, linres=linres_run, &
278 52 : require_consistent_energy_force=require_consistent_energy_force)
279 : CASE (use_mixed_force)
280 524 : CALL mixed_energy_forces(force_env, calculate_forces)
281 : CASE (use_nnp_force)
282 : CALL nnp_calc_energy_force(force_env%nnp_env, &
283 308 : calculate_forces)
284 : CASE (use_embed)
285 24 : CALL embed_energy(force_env)
286 : CASE default
287 100273 : CPABORT("")
288 : END SELECT
289 : END IF
290 : ! In case it is requested, we evaluate the stress tensor numerically
291 100411 : IF (virial%pv_availability) THEN
292 19984 : IF (virial%pv_numer .AND. calculate_stress_tensor) THEN
293 : ! Compute the numerical stress tensor
294 34 : CALL force_env_calc_num_pressure(force_env)
295 : ELSE
296 19950 : IF (calculate_forces) THEN
297 : ! Symmetrize analytical stress tensor
298 17296 : CALL symmetrize_virial(virial)
299 : ELSE
300 2654 : IF (calculate_stress_tensor) THEN
301 : CALL cp_warn(__LOCATION__, "The calculation of the stress tensor "// &
302 0 : "requires the calculation of the forces")
303 : END IF
304 : END IF
305 : END IF
306 : END IF
307 :
308 : !sample peak memory
309 100411 : CALL m_memory()
310 :
311 : ! Some additional tasks..
312 100411 : IF (.NOT. my_skip) THEN
313 : ! Flexible Partitioning
314 99517 : IF (ASSOCIATED(force_env%fp_env)) THEN
315 99441 : IF (force_env%fp_env%use_fp) THEN
316 122 : CALL fp_eval(force_env%fp_env, subsys, cell)
317 : END IF
318 : END IF
319 : ! Constraints ONLY of Fixed Atom type
320 99517 : CALL fix_atom_control(force_env)
321 : ! All Restraints
322 99517 : CALL restraint_control(force_env)
323 : ! Virtual Sites
324 99517 : CALL vsite_force_control(force_env)
325 : ! External Potential
326 99517 : CALL add_external_potential(force_env)
327 : ! Rescale forces if requested
328 99517 : CALL rescale_forces(force_env)
329 : END IF
330 :
331 100411 : CALL force_env_get(force_env, potential_energy=e_pot)
332 :
333 : ! Print always Energy in the same format for all methods
334 : output_unit = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%PROGRAM_RUN_INFO", &
335 100411 : extension=".Log")
336 100411 : IF (output_unit > 0) THEN
337 : WRITE (output_unit, '(/,T2,"ENERGY| Total FORCE_EVAL ( ",A," ) energy [a.u.]: ",T55,F26.15)') &
338 48715 : ADJUSTR(TRIM(use_prog_name(force_env%in_use))), e_pot
339 48715 : IF (e_gap .GT. -.1_dp) THEN
340 : WRITE (output_unit, '(/,T2,"ENERGY| Total FORCE_EVAL ( ",A," ) gap [a.u.]: ",T55,F26.15)') &
341 7 : ADJUSTR(TRIM(use_prog_name(force_env%in_use))), e_gap
342 : END IF
343 48715 : IF (e_entropy .GT. -0.1_dp) THEN
344 : WRITE (output_unit, '(/,T2,"ENERGY| Total FORCE_EVAL ( ",A," ) free energy [a.u.]: ",T55,F26.15)') &
345 7 : ADJUSTR(TRIM(use_prog_name(force_env%in_use))), e_pot - e_entropy
346 : END IF
347 : END IF
348 : CALL cp_print_key_finished_output(output_unit, logger, force_env%force_env_section, &
349 100411 : "PRINT%PROGRAM_RUN_INFO")
350 :
351 : ! terminate the run if the value of the potential is abnormal
352 100411 : IF (abnormal_value(e_pot)) &
353 0 : CPABORT("Potential energy is an abnormal value (NaN/Inf).")
354 :
355 : ! Print forces, if requested
356 : print_forces = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%FORCES", &
357 100411 : extension=".xyz")
358 100411 : IF ((print_forces > 0) .AND. calculate_forces) THEN
359 1477 : CALL force_env_get(force_env, subsys=subsys)
360 : CALL cp_subsys_get(subsys, &
361 : core_particles=core_particles, &
362 : particles=particles, &
363 1477 : shell_particles=shell_particles)
364 : ! Variable precision output of the forces
365 : CALL section_vals_val_get(force_env%force_env_section, "PRINT%FORCES%NDIGITS", &
366 1477 : i_val=ndigits)
367 1477 : IF (ASSOCIATED(core_particles) .OR. ASSOCIATED(shell_particles)) THEN
368 : CALL write_forces(particles, print_forces, "ATOMIC", ndigits, total_force, &
369 167 : zero_force_core_shell_atom=.TRUE.)
370 167 : grand_total_force(1:3) = total_force(1:3)
371 167 : IF (ASSOCIATED(core_particles)) THEN
372 : CALL write_forces(core_particles, print_forces, "CORE", ndigits, total_force, &
373 167 : zero_force_core_shell_atom=.FALSE.)
374 668 : grand_total_force(:) = grand_total_force(:) + total_force(:)
375 : END IF
376 167 : IF (ASSOCIATED(shell_particles)) THEN
377 : CALL write_forces(shell_particles, print_forces, "SHELL", ndigits, total_force, &
378 : zero_force_core_shell_atom=.FALSE., &
379 167 : grand_total_force=grand_total_force)
380 : END IF
381 : ELSE
382 1310 : CALL write_forces(particles, print_forces, "ATOMIC", ndigits, total_force)
383 : END IF
384 : END IF
385 100411 : CALL cp_print_key_finished_output(print_forces, logger, force_env%force_env_section, "PRINT%FORCES")
386 :
387 : ! Write stress tensor
388 100411 : IF (virial%pv_availability) THEN
389 : ! If the virial is defined but we are not computing forces let's zero the
390 : ! virial for consistency
391 19984 : IF (calculate_forces .AND. calculate_stress_tensor) THEN
392 : output_unit = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%STRESS_TENSOR", &
393 17302 : extension=".stress_tensor")
394 17302 : IF (output_unit > 0) THEN
395 : CALL section_vals_val_get(force_env%force_env_section, "PRINT%STRESS_TENSOR%COMPONENTS", &
396 6047 : l_val=print_components)
397 6047 : IF (print_components) THEN
398 111 : IF ((.NOT. virial%pv_numer) .AND. (force_env%in_use == use_qs_force)) THEN
399 107 : CALL write_stress_tensor_components(virial, output_unit, cell)
400 : END IF
401 : END IF
402 6047 : CALL write_stress_tensor(virial%pv_virial, output_unit, cell, virial%pv_numer)
403 : END IF
404 : CALL cp_print_key_finished_output(output_unit, logger, force_env%force_env_section, &
405 17302 : "PRINT%STRESS_TENSOR")
406 : ELSE
407 2682 : CALL zero_virial(virial, reset=.FALSE.)
408 : END IF
409 : ELSE
410 : output_unit = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%STRESS_TENSOR", &
411 80427 : extension=".stress_tensor")
412 80427 : IF (output_unit > 0) THEN
413 : CALL cp_warn(__LOCATION__, "To print the stress tensor switch on the "// &
414 307 : "virial evaluation with the keyword: STRESS_TENSOR")
415 : END IF
416 : CALL cp_print_key_finished_output(output_unit, logger, force_env%force_env_section, &
417 80427 : "PRINT%STRESS_TENSOR")
418 : END IF
419 :
420 : ! Atomic energy
421 : output_unit = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%PROGRAM_RUN_INFO", &
422 100411 : extension=".Log")
423 100411 : IF (atprop_env%energy) THEN
424 70174 : CALL force_env%para_env%sum(atprop_env%atener)
425 978 : CALL force_env_get(force_env, potential_energy=e_pot)
426 978 : IF (output_unit > 0) THEN
427 489 : IF (logger%iter_info%print_level >= low_print_level) THEN
428 489 : CALL cp_subsys_get(subsys=subsys, particles=particles)
429 489 : CALL write_atener(output_unit, particles, atprop_env%atener, "Mulliken Atomic Energies")
430 : END IF
431 489 : sum_energy = accurate_sum(atprop_env%atener(:))
432 489 : checksum = ABS(e_pot - sum_energy)
433 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,T56,F25.13))") &
434 489 : "Potential energy (Atomic):", sum_energy, &
435 489 : "Potential energy (Total) :", e_pot, &
436 978 : "Difference :", checksum
437 489 : CPASSERT((checksum < ateps*ABS(e_pot)))
438 : END IF
439 : CALL cp_print_key_finished_output(output_unit, logger, force_env%force_env_section, &
440 978 : "PRINT%PROGRAM_RUN_INFO")
441 : END IF
442 :
443 : ! Print GRMM interface file
444 : print_grrm = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%GRRM", &
445 100411 : file_position="REWIND", extension=".rrm")
446 100411 : IF (print_grrm > 0) THEN
447 38 : CALL force_env_get(force_env, subsys=subsys)
448 : CALL cp_subsys_get(subsys=subsys, particles=particles, &
449 38 : molecule_kinds=molecule_kinds)
450 : ! Count the number of fixed atoms
451 38 : nfixed_atoms_total = 0
452 38 : nkind = molecule_kinds%n_els
453 38 : molecule_kind_set => molecule_kinds%els
454 158 : DO ikind = 1, nkind
455 120 : molecule_kind => molecule_kind_set(ikind)
456 120 : CALL get_molecule_kind(molecule_kind, nfixd=nfixed_atoms)
457 158 : nfixed_atoms_total = nfixed_atoms_total + nfixed_atoms
458 : END DO
459 : !
460 38 : CALL write_grrm(print_grrm, force_env, particles%els, e_pot, fixed_atoms=nfixed_atoms_total)
461 : END IF
462 100411 : CALL cp_print_key_finished_output(print_grrm, logger, force_env%force_env_section, "PRINT%GRRM")
463 :
464 : print_scine = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%SCINE", &
465 100411 : file_position="REWIND", extension=".scine")
466 100411 : IF (print_scine > 0) THEN
467 23 : CALL force_env_get(force_env, subsys=subsys)
468 23 : CALL cp_subsys_get(subsys=subsys, particles=particles)
469 : !
470 23 : CALL write_scine(print_scine, force_env, particles%els, e_pot)
471 : END IF
472 100411 : CALL cp_print_key_finished_output(print_scine, logger, force_env%force_env_section, "PRINT%SCINE")
473 :
474 : ! Atomic stress
475 : output_unit = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%PROGRAM_RUN_INFO", &
476 100411 : extension=".Log")
477 :
478 100411 : IF (atprop_env%stress) THEN
479 746392 : CALL force_env%para_env%sum(atprop_env%atstress)
480 : ! symmetrize (same as pv_virial)
481 29542 : DO i = 1, SIZE(atprop_env%atstress, 3)
482 : atprop_env%atstress(:, :, i) = 0.5_dp*(atprop_env%atstress(:, :, i) &
483 717718 : + TRANSPOSE(atprop_env%atstress(:, :, i)))
484 : END DO
485 868 : IF (output_unit > 0) THEN
486 434 : IF (logger%iter_info%print_level > low_print_level) THEN
487 12512 : DO i = 1, SIZE(atprop_env%atstress, 3)
488 12105 : WRITE (UNIT=output_unit, FMT="(/,T2,I0,T16,A1,2(19X,A1))") i, "X", "Y", "Z"
489 48420 : WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "X", (atprop_env%atstress(1, j, i), j=1, 3)
490 48420 : WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "Y", (atprop_env%atstress(2, j, i), j=1, 3)
491 48420 : WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "Z", (atprop_env%atstress(3, j, i), j=1, 3)
492 12105 : WRITE (UNIT=output_unit, FMT="(T2,A,F20.13)") "1/3 Trace(Atomic stress tensor):", &
493 24617 : (atprop_env%atstress(1, 1, i) + atprop_env%atstress(2, 2, i) + atprop_env%atstress(3, 3, i))/3.0_dp
494 : END DO
495 : END IF
496 434 : atomic_stress_tensor(:, :) = 0.0_dp
497 1736 : DO i = 1, 3
498 1302 : atomic_stress_tensor(i, i) = accurate_sum(atprop_env%atstress(i, i, :))
499 3038 : DO j = i + 1, 3
500 1302 : atomic_stress_tensor(i, j) = accurate_sum(atprop_env%atstress(i, j, :))
501 2604 : atomic_stress_tensor(j, i) = atomic_stress_tensor(i, j)
502 : END DO
503 : END DO
504 434 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T15,A1,2(19X,A1))") "Atomic", "X", "Y", "Z"
505 434 : WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "X", (atomic_stress_tensor(1, i), i=1, 3)
506 434 : WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "Y", (atomic_stress_tensor(2, i), i=1, 3)
507 434 : WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "Z", (atomic_stress_tensor(3, i), i=1, 3)
508 434 : WRITE (UNIT=output_unit, FMT="(T2,A,10X,F20.13)") "1/3 Trace(Atomic stress tensor):", &
509 868 : (atomic_stress_tensor(1, 1) + atomic_stress_tensor(2, 2) + atomic_stress_tensor(3, 3))/3.0_dp
510 434 : sum_stress_tensor = accurate_sum(atomic_stress_tensor(:, :))
511 434 : IF (virial%pv_availability .AND. calculate_forces) THEN
512 434 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T16,A1,2(19X,A1))") "Total", "X", "Y", "Z"
513 1736 : WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "X", (virial%pv_virial(1, i), i=1, 3)
514 1736 : WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "Y", (virial%pv_virial(2, i), i=1, 3)
515 1736 : WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "Z", (virial%pv_virial(3, i), i=1, 3)
516 434 : WRITE (UNIT=output_unit, FMT="(T2,A,10X,F20.13)") "1/3 Trace(Total stress tensor): ", &
517 868 : (virial%pv_virial(1, 1) + virial%pv_virial(2, 2) + virial%pv_virial(3, 3))/3.0_dp
518 5642 : sum_pv_virial = SUM(virial%pv_virial(:, :))
519 5642 : diff_stress_tensor(:, :) = ABS(virial%pv_virial(:, :) - atomic_stress_tensor(:, :))
520 434 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T16,A1,2(19X,A1))") "Diff", "X", "Y", "Z"
521 434 : WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "X", (diff_stress_tensor(1, i), i=1, 3)
522 434 : WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "Y", (diff_stress_tensor(2, i), i=1, 3)
523 434 : WRITE (UNIT=output_unit, FMT="(A3,3F20.13)") "Z", (diff_stress_tensor(3, i), i=1, 3)
524 434 : WRITE (UNIT=output_unit, FMT="(T2,A,10X,F20.13)") "1/3 Trace(Diff) : ", &
525 868 : (diff_stress_tensor(1, 1) + diff_stress_tensor(2, 2) + diff_stress_tensor(3, 3))/3.0_dp
526 434 : checksum = accurate_sum(diff_stress_tensor(:, :))
527 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,11X,F25.13))") &
528 434 : "Checksum stress (Atomic) :", sum_stress_tensor, &
529 434 : "Checksum stress (Total) :", sum_pv_virial, &
530 868 : "Difference :", checksum
531 434 : CPASSERT(checksum < ateps)
532 : END IF
533 : END IF
534 : CALL cp_print_key_finished_output(output_unit, logger, force_env%force_env_section, &
535 868 : "PRINT%PROGRAM_RUN_INFO")
536 : END IF
537 :
538 100411 : END SUBROUTINE force_env_calc_energy_force
539 :
540 : ! **************************************************************************************************
541 : !> \brief Evaluates the stress tensor and pressure numerically
542 : !> \param force_env ...
543 : !> \param dx ...
544 : !> \par History
545 : !> 10.2005 created [JCS]
546 : !> 05.2009 Teodoro Laino [tlaino] - rewriting for general force_env
547 : !>
548 : !> \author JCS
549 : ! **************************************************************************************************
550 86 : SUBROUTINE force_env_calc_num_pressure(force_env, dx)
551 :
552 : TYPE(force_env_type), POINTER :: force_env
553 : REAL(KIND=dp), INTENT(IN), OPTIONAL :: dx
554 :
555 : REAL(kind=dp), PARAMETER :: default_dx = 0.001_dp
556 :
557 : INTEGER :: i, ip, iq, j, k, natom, ncore, nshell, &
558 : output_unit, symmetry_id
559 : REAL(KIND=dp) :: dx_w
560 : REAL(KIND=dp), DIMENSION(2) :: numer_energy
561 : REAL(KIND=dp), DIMENSION(3) :: s
562 : REAL(KIND=dp), DIMENSION(3, 3) :: numer_stress
563 86 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: ref_pos_atom, ref_pos_core, ref_pos_shell
564 : TYPE(cell_type), POINTER :: cell, cell_local
565 : TYPE(cp_logger_type), POINTER :: logger
566 : TYPE(cp_subsys_type), POINTER :: subsys
567 : TYPE(global_environment_type), POINTER :: globenv
568 : TYPE(particle_list_type), POINTER :: core_particles, particles, &
569 : shell_particles
570 : TYPE(virial_type), POINTER :: virial
571 :
572 86 : NULLIFY (cell_local)
573 86 : NULLIFY (core_particles)
574 86 : NULLIFY (particles)
575 86 : NULLIFY (shell_particles)
576 86 : NULLIFY (ref_pos_atom)
577 86 : NULLIFY (ref_pos_core)
578 86 : NULLIFY (ref_pos_shell)
579 86 : natom = 0
580 86 : ncore = 0
581 86 : nshell = 0
582 86 : numer_stress = 0.0_dp
583 :
584 172 : logger => cp_get_default_logger()
585 :
586 86 : dx_w = default_dx
587 86 : IF (PRESENT(dx)) dx_w = dx
588 86 : CALL force_env_get(force_env, subsys=subsys, globenv=globenv)
589 : CALL cp_subsys_get(subsys, &
590 : core_particles=core_particles, &
591 : particles=particles, &
592 : shell_particles=shell_particles, &
593 86 : virial=virial)
594 : output_unit = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%STRESS_TENSOR", &
595 86 : extension=".stress_tensor")
596 86 : IF (output_unit > 0) THEN
597 12 : WRITE (output_unit, '(/A,A/)') ' **************************** ', &
598 24 : 'NUMERICAL STRESS ********************************'
599 : END IF
600 :
601 : ! Save all original particle positions
602 86 : natom = particles%n_els
603 258 : ALLOCATE (ref_pos_atom(natom, 3))
604 6732 : DO i = 1, natom
605 26670 : ref_pos_atom(i, :) = particles%els(i)%r
606 : END DO
607 86 : IF (ASSOCIATED(core_particles)) THEN
608 6 : ncore = core_particles%n_els
609 18 : ALLOCATE (ref_pos_core(ncore, 3))
610 1550 : DO i = 1, ncore
611 6182 : ref_pos_core(i, :) = core_particles%els(i)%r
612 : END DO
613 : END IF
614 86 : IF (ASSOCIATED(shell_particles)) THEN
615 6 : nshell = shell_particles%n_els
616 18 : ALLOCATE (ref_pos_shell(nshell, 3))
617 1550 : DO i = 1, nshell
618 6182 : ref_pos_shell(i, :) = shell_particles%els(i)%r
619 : END DO
620 : END IF
621 86 : CALL force_env_get(force_env, cell=cell)
622 : ! Save cell symmetry (distorted cell has no symmetry)
623 86 : symmetry_id = cell%symmetry_id
624 86 : cell%symmetry_id = cell_sym_triclinic
625 : !
626 86 : CALL cell_create(cell_local)
627 86 : CALL cell_clone(cell, cell_local)
628 : ! First change box
629 344 : DO ip = 1, 3
630 1118 : DO iq = 1, 3
631 774 : IF (virial%pv_diagonal .AND. (ip /= iq)) CYCLE
632 1746 : DO k = 1, 2
633 1164 : cell%hmat(ip, iq) = cell_local%hmat(ip, iq) - (-1.0_dp)**k*dx_w
634 1164 : CALL init_cell(cell)
635 : ! Scale positions
636 65304 : DO i = 1, natom
637 64140 : CALL real_to_scaled(s, ref_pos_atom(i, 1:3), cell_local)
638 65304 : CALL scaled_to_real(particles%els(i)%r, s, cell)
639 : END DO
640 28956 : DO i = 1, ncore
641 27792 : CALL real_to_scaled(s, ref_pos_core(i, 1:3), cell_local)
642 28956 : CALL scaled_to_real(core_particles%els(i)%r, s, cell)
643 : END DO
644 28956 : DO i = 1, nshell
645 27792 : CALL real_to_scaled(s, ref_pos_shell(i, 1:3), cell_local)
646 28956 : CALL scaled_to_real(shell_particles%els(i)%r, s, cell)
647 : END DO
648 : ! Compute energies
649 : CALL force_env_calc_energy_force(force_env, &
650 : calc_force=.FALSE., &
651 : consistent_energies=.TRUE., &
652 1164 : calc_stress_tensor=.FALSE.)
653 1164 : CALL force_env_get(force_env, potential_energy=numer_energy(k))
654 : ! Reset cell
655 1746 : cell%hmat(ip, iq) = cell_local%hmat(ip, iq)
656 : END DO
657 582 : CALL init_cell(cell)
658 582 : numer_stress(ip, iq) = 0.5_dp*(numer_energy(1) - numer_energy(2))/dx_w
659 840 : IF (output_unit > 0) THEN
660 90 : IF (globenv%run_type_id == debug_run) THEN
661 : WRITE (UNIT=output_unit, FMT="(/,T2,A,T19,A,F7.4,A,T44,A,F7.4,A,T69,A)") &
662 72 : "DEBUG|", "E("//ACHAR(119 + ip)//ACHAR(119 + iq)//" +", dx_w, ")", &
663 72 : "E("//ACHAR(119 + ip)//ACHAR(119 + iq)//" -", dx_w, ")", &
664 144 : "f(numerical)"
665 : WRITE (UNIT=output_unit, FMT="(T2,A,2(1X,F24.8),1X,F22.8)") &
666 72 : "DEBUG|", numer_energy(1:2), numer_stress(ip, iq)
667 : ELSE
668 : WRITE (UNIT=output_unit, FMT="(/,T7,A,F7.4,A,T27,A,F7.4,A,T49,A)") &
669 18 : "E("//ACHAR(119 + ip)//ACHAR(119 + iq)//" +", dx_w, ")", &
670 18 : "E("//ACHAR(119 + ip)//ACHAR(119 + iq)//" -", dx_w, ")", &
671 36 : "f(numerical)"
672 : WRITE (UNIT=output_unit, FMT="(3(1X,F19.8))") &
673 18 : numer_energy(1:2), numer_stress(ip, iq)
674 : END IF
675 : END IF
676 : END DO
677 : END DO
678 :
679 : ! Reset positions and rebuild original environment
680 86 : cell%symmetry_id = symmetry_id
681 86 : CALL init_cell(cell)
682 6732 : DO i = 1, natom
683 46608 : particles%els(i)%r = ref_pos_atom(i, :)
684 : END DO
685 1630 : DO i = 1, ncore
686 10894 : core_particles%els(i)%r = ref_pos_core(i, :)
687 : END DO
688 1630 : DO i = 1, nshell
689 10894 : shell_particles%els(i)%r = ref_pos_shell(i, :)
690 : END DO
691 : CALL force_env_calc_energy_force(force_env, &
692 : calc_force=.FALSE., &
693 : consistent_energies=.TRUE., &
694 86 : calc_stress_tensor=.FALSE.)
695 :
696 : ! Computing pv_test
697 1118 : virial%pv_virial = 0.0_dp
698 344 : DO i = 1, 3
699 1118 : DO j = 1, 3
700 3354 : DO k = 1, 3
701 : virial%pv_virial(i, j) = virial%pv_virial(i, j) - &
702 : 0.5_dp*(numer_stress(i, k)*cell_local%hmat(j, k) + &
703 3096 : numer_stress(j, k)*cell_local%hmat(i, k))
704 : END DO
705 : END DO
706 : END DO
707 :
708 86 : IF (output_unit > 0) THEN
709 12 : IF (globenv%run_type_id == debug_run) THEN
710 8 : CALL write_stress_tensor(virial%pv_virial, output_unit, cell, virial%pv_numer)
711 : END IF
712 : WRITE (output_unit, '(/,A,/)') ' **************************** '// &
713 12 : 'NUMERICAL STRESS END *****************************'
714 : END IF
715 :
716 : CALL cp_print_key_finished_output(output_unit, logger, force_env%force_env_section, &
717 86 : "PRINT%STRESS_TENSOR")
718 :
719 : ! Release storage
720 86 : IF (ASSOCIATED(ref_pos_atom)) THEN
721 86 : DEALLOCATE (ref_pos_atom)
722 : END IF
723 86 : IF (ASSOCIATED(ref_pos_core)) THEN
724 6 : DEALLOCATE (ref_pos_core)
725 : END IF
726 86 : IF (ASSOCIATED(ref_pos_shell)) THEN
727 6 : DEALLOCATE (ref_pos_shell)
728 : END IF
729 86 : IF (ASSOCIATED(cell_local)) CALL cell_release(cell_local)
730 :
731 86 : END SUBROUTINE force_env_calc_num_pressure
732 :
733 : ! **************************************************************************************************
734 : !> \brief creates and initializes a force environment
735 : !> \param force_env the force env to create
736 : !> \param root_section ...
737 : !> \param para_env ...
738 : !> \param globenv ...
739 : !> \param fist_env , qs_env: exactly one of these should be
740 : !> associated, the one that is active
741 : !> \param qs_env ...
742 : !> \param meta_env ...
743 : !> \param sub_force_env ...
744 : !> \param qmmm_env ...
745 : !> \param qmmmx_env ...
746 : !> \param eip_env ...
747 : !> \param pwdft_env ...
748 : !> \param force_env_section ...
749 : !> \param mixed_env ...
750 : !> \param embed_env ...
751 : !> \param nnp_env ...
752 : !> \par History
753 : !> 04.2003 created [fawzi]
754 : !> \author fawzi
755 : ! **************************************************************************************************
756 8779 : SUBROUTINE force_env_create(force_env, root_section, para_env, globenv, fist_env, &
757 : qs_env, meta_env, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, force_env_section, &
758 : mixed_env, embed_env, nnp_env)
759 :
760 : TYPE(force_env_type), POINTER :: force_env
761 : TYPE(section_vals_type), POINTER :: root_section
762 : TYPE(mp_para_env_type), POINTER :: para_env
763 : TYPE(global_environment_type), POINTER :: globenv
764 : TYPE(fist_environment_type), OPTIONAL, POINTER :: fist_env
765 : TYPE(qs_environment_type), OPTIONAL, POINTER :: qs_env
766 : TYPE(meta_env_type), OPTIONAL, POINTER :: meta_env
767 : TYPE(force_env_p_type), DIMENSION(:), OPTIONAL, &
768 : POINTER :: sub_force_env
769 : TYPE(qmmm_env_type), OPTIONAL, POINTER :: qmmm_env
770 : TYPE(qmmmx_env_type), OPTIONAL, POINTER :: qmmmx_env
771 : TYPE(eip_environment_type), OPTIONAL, POINTER :: eip_env
772 : TYPE(pwdft_environment_type), OPTIONAL, POINTER :: pwdft_env
773 : TYPE(section_vals_type), POINTER :: force_env_section
774 : TYPE(mixed_environment_type), OPTIONAL, POINTER :: mixed_env
775 : TYPE(embed_env_type), OPTIONAL, POINTER :: embed_env
776 : TYPE(nnp_type), OPTIONAL, POINTER :: nnp_env
777 :
778 8779 : ALLOCATE (force_env)
779 : NULLIFY (force_env%fist_env, force_env%qs_env, &
780 : force_env%para_env, force_env%globenv, &
781 : force_env%meta_env, force_env%sub_force_env, &
782 : force_env%qmmm_env, force_env%qmmmx_env, force_env%fp_env, &
783 : force_env%force_env_section, force_env%eip_env, force_env%mixed_env, &
784 : force_env%embed_env, force_env%pwdft_env, force_env%nnp_env, &
785 : force_env%root_section)
786 8779 : last_force_env_id = last_force_env_id + 1
787 8779 : force_env%ref_count = 1
788 8779 : force_env%in_use = 0
789 8779 : force_env%additional_potential = 0.0_dp
790 :
791 8779 : force_env%globenv => globenv
792 8779 : CALL globenv_retain(force_env%globenv)
793 :
794 8779 : force_env%root_section => root_section
795 8779 : CALL section_vals_retain(root_section)
796 :
797 8779 : force_env%para_env => para_env
798 8779 : CALL force_env%para_env%retain()
799 :
800 8779 : CALL section_vals_retain(force_env_section)
801 8779 : force_env%force_env_section => force_env_section
802 :
803 8779 : IF (PRESENT(fist_env)) THEN
804 2241 : CPASSERT(ASSOCIATED(fist_env))
805 2241 : CPASSERT(force_env%in_use == 0)
806 2241 : force_env%in_use = use_fist_force
807 2241 : force_env%fist_env => fist_env
808 : END IF
809 8779 : IF (PRESENT(eip_env)) THEN
810 2 : CPASSERT(ASSOCIATED(eip_env))
811 2 : CPASSERT(force_env%in_use == 0)
812 2 : force_env%in_use = use_eip_force
813 2 : force_env%eip_env => eip_env
814 : END IF
815 8779 : IF (PRESENT(pwdft_env)) THEN
816 14 : CPASSERT(ASSOCIATED(pwdft_env))
817 14 : CPASSERT(force_env%in_use == 0)
818 14 : force_env%in_use = use_pwdft_force
819 14 : force_env%pwdft_env => pwdft_env
820 : END IF
821 8779 : IF (PRESENT(qs_env)) THEN
822 6020 : CPASSERT(ASSOCIATED(qs_env))
823 6020 : CPASSERT(force_env%in_use == 0)
824 6020 : force_env%in_use = use_qs_force
825 6020 : force_env%qs_env => qs_env
826 : END IF
827 8779 : IF (PRESENT(qmmm_env)) THEN
828 326 : CPASSERT(ASSOCIATED(qmmm_env))
829 326 : CPASSERT(force_env%in_use == 0)
830 326 : force_env%in_use = use_qmmm
831 326 : force_env%qmmm_env => qmmm_env
832 : END IF
833 8779 : IF (PRESENT(qmmmx_env)) THEN
834 8 : CPASSERT(ASSOCIATED(qmmmx_env))
835 8 : CPASSERT(force_env%in_use == 0)
836 8 : force_env%in_use = use_qmmmx
837 8 : force_env%qmmmx_env => qmmmx_env
838 : END IF
839 8779 : IF (PRESENT(mixed_env)) THEN
840 130 : CPASSERT(ASSOCIATED(mixed_env))
841 130 : CPASSERT(force_env%in_use == 0)
842 130 : force_env%in_use = use_mixed_force
843 130 : force_env%mixed_env => mixed_env
844 : END IF
845 8779 : IF (PRESENT(embed_env)) THEN
846 24 : CPASSERT(ASSOCIATED(embed_env))
847 24 : CPASSERT(force_env%in_use == 0)
848 24 : force_env%in_use = use_embed
849 24 : force_env%embed_env => embed_env
850 : END IF
851 8779 : IF (PRESENT(nnp_env)) THEN
852 14 : CPASSERT(ASSOCIATED(nnp_env))
853 14 : CPASSERT(force_env%in_use == 0)
854 14 : force_env%in_use = use_nnp_force
855 14 : force_env%nnp_env => nnp_env
856 : END IF
857 8779 : CPASSERT(force_env%in_use /= 0)
858 :
859 8779 : IF (PRESENT(sub_force_env)) THEN
860 0 : force_env%sub_force_env => sub_force_env
861 : END IF
862 :
863 8779 : IF (PRESENT(meta_env)) THEN
864 0 : force_env%meta_env => meta_env
865 : ELSE
866 8779 : NULLIFY (force_env%meta_env)
867 : END IF
868 :
869 8779 : END SUBROUTINE force_env_create
870 :
871 : ! **************************************************************************************************
872 : !> \brief ****f* force_env_methods/mixed_energy_forces [1.0]
873 : !>
874 : !> Computes energy and forces for a mixed force_env type
875 : !> \param force_env the force_env that holds the mixed_env type
876 : !> \param calculate_forces decides if forces should be calculated
877 : !> \par History
878 : !> 11.06 created [fschiff]
879 : !> 04.07 generalization to an illimited number of force_eval [tlaino]
880 : !> 04.07 further generalization to force_eval with different geometrical
881 : !> structures [tlaino]
882 : !> 04.08 reorganizing the genmix structure (collecting common code)
883 : !> 01.16 added CDFT [Nico Holmberg]
884 : !> 08.17 added DFT embedding [Vladimir Rybkin]
885 : !> \author Florian Schiffmann
886 : ! **************************************************************************************************
887 524 : SUBROUTINE mixed_energy_forces(force_env, calculate_forces)
888 :
889 : TYPE(force_env_type), POINTER :: force_env
890 : LOGICAL, INTENT(IN) :: calculate_forces
891 :
892 : CHARACTER(LEN=default_path_length) :: coupling_function
893 : CHARACTER(LEN=default_string_length) :: def_error, description, this_error
894 : INTEGER :: iforce_eval, iparticle, istate(2), &
895 : jparticle, mixing_type, my_group, &
896 : natom, nforce_eval, source, unit_nr
897 524 : INTEGER, DIMENSION(:), POINTER :: glob_natoms, itmplist, map_index
898 : LOGICAL :: dip_exists
899 : REAL(KIND=dp) :: coupling_parameter, dedf, der_1, der_2, &
900 : dx, energy, err, lambda, lerr, &
901 : restraint_strength, restraint_target, &
902 : sd
903 : REAL(KIND=dp), DIMENSION(3) :: dip_mix
904 524 : REAL(KIND=dp), DIMENSION(:), POINTER :: energies
905 : TYPE(cell_type), POINTER :: cell_mix
906 : TYPE(cp_logger_type), POINTER :: logger, my_logger
907 524 : TYPE(cp_result_p_type), DIMENSION(:), POINTER :: results
908 : TYPE(cp_result_type), POINTER :: loc_results, results_mix
909 524 : TYPE(cp_subsys_p_type), DIMENSION(:), POINTER :: subsystems
910 : TYPE(cp_subsys_type), POINTER :: subsys_mix
911 : TYPE(mixed_energy_type), POINTER :: mixed_energy
912 524 : TYPE(mixed_force_type), DIMENSION(:), POINTER :: global_forces
913 : TYPE(particle_list_p_type), DIMENSION(:), POINTER :: particles
914 : TYPE(particle_list_type), POINTER :: particles_mix
915 : TYPE(section_vals_type), POINTER :: force_env_section, gen_section, &
916 : mapping_section, mixed_section, &
917 : root_section
918 524 : TYPE(virial_p_type), DIMENSION(:), POINTER :: virials
919 : TYPE(virial_type), POINTER :: loc_virial, virial_mix
920 :
921 1048 : logger => cp_get_default_logger()
922 524 : CPASSERT(ASSOCIATED(force_env))
923 : ! Get infos about the mixed subsys
924 : CALL force_env_get(force_env=force_env, &
925 : subsys=subsys_mix, &
926 : force_env_section=force_env_section, &
927 : root_section=root_section, &
928 524 : cell=cell_mix)
929 : CALL cp_subsys_get(subsys=subsys_mix, &
930 : particles=particles_mix, &
931 : virial=virial_mix, &
932 524 : results=results_mix)
933 524 : NULLIFY (map_index, glob_natoms, global_forces, itmplist)
934 :
935 524 : nforce_eval = SIZE(force_env%sub_force_env)
936 524 : mixed_section => section_vals_get_subs_vals(force_env_section, "MIXED")
937 524 : mapping_section => section_vals_get_subs_vals(mixed_section, "MAPPING")
938 : ! Global Info
939 2712 : ALLOCATE (subsystems(nforce_eval))
940 2712 : ALLOCATE (particles(nforce_eval))
941 : ! Local Info to sync
942 1572 : ALLOCATE (global_forces(nforce_eval))
943 1572 : ALLOCATE (energies(nforce_eval))
944 1572 : ALLOCATE (glob_natoms(nforce_eval))
945 2712 : ALLOCATE (virials(nforce_eval))
946 2712 : ALLOCATE (results(nforce_eval))
947 1664 : energies = 0.0_dp
948 1664 : glob_natoms = 0
949 : ! Check if mixed CDFT calculation is requested and initialize
950 524 : CALL mixed_cdft_init(force_env, calculate_forces)
951 :
952 : !
953 524 : IF (.NOT. force_env%mixed_env%do_mixed_cdft) THEN
954 1358 : DO iforce_eval = 1, nforce_eval
955 928 : NULLIFY (subsystems(iforce_eval)%subsys, particles(iforce_eval)%list)
956 928 : NULLIFY (results(iforce_eval)%results, virials(iforce_eval)%virial)
957 212512 : ALLOCATE (virials(iforce_eval)%virial)
958 928 : CALL cp_result_create(results(iforce_eval)%results)
959 928 : IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) CYCLE
960 : ! From this point on the error is the sub_error
961 466 : my_group = force_env%mixed_env%group_distribution(force_env%para_env%mepos)
962 466 : my_logger => force_env%mixed_env%sub_logger(my_group + 1)%p
963 : ! Copy iterations info (they are updated only in the main mixed_env)
964 466 : CALL cp_iteration_info_copy_iter(logger%iter_info, my_logger%iter_info)
965 466 : CALL cp_add_default_logger(my_logger)
966 :
967 : ! Get all available subsys
968 : CALL force_env_get(force_env=force_env%sub_force_env(iforce_eval)%force_env, &
969 466 : subsys=subsystems(iforce_eval)%subsys)
970 :
971 : ! all force_env share the same cell
972 466 : CALL cp_subsys_set(subsystems(iforce_eval)%subsys, cell=cell_mix)
973 :
974 : ! Get available particles
975 : CALL cp_subsys_get(subsys=subsystems(iforce_eval)%subsys, &
976 466 : particles=particles(iforce_eval)%list)
977 :
978 : ! Get Mapping index array
979 466 : natom = SIZE(particles(iforce_eval)%list%els)
980 :
981 : CALL get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, &
982 466 : map_index)
983 :
984 : ! Mapping particles from iforce_eval environment to the mixed env
985 439077 : DO iparticle = 1, natom
986 438611 : jparticle = map_index(iparticle)
987 3070743 : particles(iforce_eval)%list%els(iparticle)%r = particles_mix%els(jparticle)%r
988 : END DO
989 :
990 : ! Calculate energy and forces for each sub_force_env
991 : CALL force_env_calc_energy_force(force_env%sub_force_env(iforce_eval)%force_env, &
992 : calc_force=calculate_forces, &
993 466 : skip_external_control=.TRUE.)
994 :
995 : ! Only the rank 0 process collect info for each computation
996 466 : IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%is_source()) THEN
997 : CALL force_env_get(force_env%sub_force_env(iforce_eval)%force_env, &
998 464 : potential_energy=energy)
999 : CALL cp_subsys_get(subsystems(iforce_eval)%subsys, &
1000 464 : virial=loc_virial, results=loc_results)
1001 464 : energies(iforce_eval) = energy
1002 464 : glob_natoms(iforce_eval) = natom
1003 464 : virials(iforce_eval)%virial = loc_virial
1004 464 : CALL cp_result_copy(loc_results, results(iforce_eval)%results)
1005 : END IF
1006 : ! Deallocate map_index array
1007 466 : IF (ASSOCIATED(map_index)) THEN
1008 466 : DEALLOCATE (map_index)
1009 : END IF
1010 1358 : CALL cp_rm_default_logger()
1011 : END DO
1012 : ELSE
1013 : CALL mixed_cdft_energy_forces(force_env, calculate_forces, particles, energies, &
1014 94 : glob_natoms, virials, results)
1015 : END IF
1016 : ! Handling Parallel execution
1017 524 : CALL force_env%para_env%sync()
1018 : ! Post CDFT operations
1019 524 : CALL mixed_cdft_post_energy_forces(force_env)
1020 : ! Let's transfer energy, natom, forces, virials
1021 2804 : CALL force_env%para_env%sum(energies)
1022 2804 : CALL force_env%para_env%sum(glob_natoms)
1023 : ! Transfer forces
1024 1664 : DO iforce_eval = 1, nforce_eval
1025 3420 : ALLOCATE (global_forces(iforce_eval)%forces(3, glob_natoms(iforce_eval)))
1026 3512100 : global_forces(iforce_eval)%forces = 0.0_dp
1027 1140 : IF (ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) THEN
1028 642 : IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%is_source()) THEN
1029 : ! Forces
1030 439440 : DO iparticle = 1, glob_natoms(iforce_eval)
1031 : global_forces(iforce_eval)%forces(:, iparticle) = &
1032 3072660 : particles(iforce_eval)%list%els(iparticle)%f
1033 : END DO
1034 : END IF
1035 : END IF
1036 7023060 : CALL force_env%para_env%sum(global_forces(iforce_eval)%forces)
1037 : !Transfer only the relevant part of the virial..
1038 1140 : CALL force_env%para_env%sum(virials(iforce_eval)%virial%pv_total)
1039 1140 : CALL force_env%para_env%sum(virials(iforce_eval)%virial%pv_kinetic)
1040 1140 : CALL force_env%para_env%sum(virials(iforce_eval)%virial%pv_virial)
1041 1140 : CALL force_env%para_env%sum(virials(iforce_eval)%virial%pv_xc)
1042 1140 : CALL force_env%para_env%sum(virials(iforce_eval)%virial%pv_fock_4c)
1043 1140 : CALL force_env%para_env%sum(virials(iforce_eval)%virial%pv_constraint)
1044 : !Transfer results
1045 1140 : source = 0
1046 1140 : IF (ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) THEN
1047 642 : IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%is_source()) &
1048 570 : source = force_env%para_env%mepos
1049 : END IF
1050 1140 : CALL force_env%para_env%sum(source)
1051 1664 : CALL cp_results_mp_bcast(results(iforce_eval)%results, source, force_env%para_env)
1052 : END DO
1053 :
1054 2804 : force_env%mixed_env%energies = energies
1055 : ! Start combining the different sub_force_env
1056 : CALL get_mixed_env(mixed_env=force_env%mixed_env, &
1057 524 : mixed_energy=mixed_energy)
1058 :
1059 : !NB: do this for all MIXING_TYPE values, since some need it (e.g. linear mixing
1060 : !NB if the first system has fewer atoms than the second)
1061 440682 : DO iparticle = 1, SIZE(particles_mix%els)
1062 1761156 : particles_mix%els(iparticle)%f(:) = 0.0_dp
1063 : END DO
1064 :
1065 524 : CALL section_vals_val_get(mixed_section, "MIXING_TYPE", i_val=mixing_type)
1066 42 : SELECT CASE (mixing_type)
1067 : CASE (mix_linear_combination)
1068 : ! Support offered only 2 force_eval
1069 42 : CPASSERT(nforce_eval == 2)
1070 42 : CALL section_vals_val_get(mixed_section, "LINEAR%LAMBDA", r_val=lambda)
1071 42 : mixed_energy%pot = lambda*energies(1) + (1.0_dp - lambda)*energies(2)
1072 : ! General Mapping of forces...
1073 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1074 42 : lambda, 1, nforce_eval, map_index, mapping_section, .TRUE.)
1075 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1076 42 : (1.0_dp - lambda), 2, nforce_eval, map_index, mapping_section, .FALSE.)
1077 : CASE (mix_minimum)
1078 : ! Support offered only 2 force_eval
1079 0 : CPASSERT(nforce_eval == 2)
1080 0 : IF (energies(1) < energies(2)) THEN
1081 0 : mixed_energy%pot = energies(1)
1082 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1083 0 : 1.0_dp, 1, nforce_eval, map_index, mapping_section, .TRUE.)
1084 : ELSE
1085 0 : mixed_energy%pot = energies(2)
1086 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1087 0 : 1.0_dp, 2, nforce_eval, map_index, mapping_section, .TRUE.)
1088 : END IF
1089 : CASE (mix_coupled)
1090 : ! Support offered only 2 force_eval
1091 12 : CPASSERT(nforce_eval == 2)
1092 : CALL section_vals_val_get(mixed_section, "COUPLING%COUPLING_PARAMETER", &
1093 12 : r_val=coupling_parameter)
1094 12 : sd = SQRT((energies(1) - energies(2))**2 + 4.0_dp*coupling_parameter**2)
1095 12 : der_1 = (1.0_dp - (1.0_dp/(2.0_dp*sd))*2.0_dp*(energies(1) - energies(2)))/2.0_dp
1096 12 : der_2 = (1.0_dp + (1.0_dp/(2.0_dp*sd))*2.0_dp*(energies(1) - energies(2)))/2.0_dp
1097 12 : mixed_energy%pot = (energies(1) + energies(2) - sd)/2.0_dp
1098 : ! General Mapping of forces...
1099 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1100 12 : der_1, 1, nforce_eval, map_index, mapping_section, .TRUE.)
1101 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1102 12 : der_2, 2, nforce_eval, map_index, mapping_section, .FALSE.)
1103 : CASE (mix_restrained)
1104 : ! Support offered only 2 force_eval
1105 12 : CPASSERT(nforce_eval == 2)
1106 : CALL section_vals_val_get(mixed_section, "RESTRAINT%RESTRAINT_TARGET", &
1107 12 : r_val=restraint_target)
1108 : CALL section_vals_val_get(mixed_section, "RESTRAINT%RESTRAINT_STRENGTH", &
1109 12 : r_val=restraint_strength)
1110 12 : mixed_energy%pot = energies(1) + restraint_strength*(energies(1) - energies(2) - restraint_target)**2
1111 12 : der_2 = -2.0_dp*restraint_strength*(energies(1) - energies(2) - restraint_target)
1112 12 : der_1 = 1.0_dp - der_2
1113 : ! General Mapping of forces...
1114 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1115 12 : der_1, 1, nforce_eval, map_index, mapping_section, .TRUE.)
1116 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1117 12 : der_2, 2, nforce_eval, map_index, mapping_section, .FALSE.)
1118 : CASE (mix_generic)
1119 : ! Support any number of force_eval sections
1120 364 : gen_section => section_vals_get_subs_vals(mixed_section, "GENERIC")
1121 : CALL get_generic_info(gen_section, "MIXING_FUNCTION", coupling_function, force_env%mixed_env%par, &
1122 364 : force_env%mixed_env%val, energies)
1123 364 : CALL initf(1)
1124 364 : CALL parsef(1, TRIM(coupling_function), force_env%mixed_env%par)
1125 : ! Now the hardest part.. map energy with corresponding force_eval
1126 364 : mixed_energy%pot = evalf(1, force_env%mixed_env%val)
1127 364 : CPASSERT(EvalErrType <= 0)
1128 364 : CALL zero_virial(virial_mix, reset=.FALSE.)
1129 364 : CALL cp_results_erase(results_mix)
1130 1160 : DO iforce_eval = 1, nforce_eval
1131 796 : CALL section_vals_val_get(gen_section, "DX", r_val=dx)
1132 796 : CALL section_vals_val_get(gen_section, "ERROR_LIMIT", r_val=lerr)
1133 796 : dedf = evalfd(1, iforce_eval, force_env%mixed_env%val, dx, err)
1134 796 : IF (ABS(err) > lerr) THEN
1135 0 : WRITE (this_error, "(A,G12.6,A)") "(", err, ")"
1136 0 : WRITE (def_error, "(A,G12.6,A)") "(", lerr, ")"
1137 0 : CALL compress(this_error, .TRUE.)
1138 0 : CALL compress(def_error, .TRUE.)
1139 : CALL cp_warn(__LOCATION__, &
1140 : 'ASSERTION (cond) failed at line '//cp_to_string(__LINE__)// &
1141 : ' Error '//TRIM(this_error)//' in computing numerical derivatives larger then'// &
1142 0 : TRIM(def_error)//' .')
1143 : END IF
1144 : ! General Mapping of forces...
1145 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1146 796 : dedf, iforce_eval, nforce_eval, map_index, mapping_section, .FALSE.)
1147 1956 : force_env%mixed_env%val(iforce_eval) = energies(iforce_eval)
1148 : END DO
1149 : ! Let's store the needed information..
1150 364 : force_env%mixed_env%dx = dx
1151 364 : force_env%mixed_env%lerr = lerr
1152 364 : force_env%mixed_env%coupling_function = TRIM(coupling_function)
1153 364 : CALL finalizef()
1154 : CASE (mix_cdft)
1155 : ! Supports any number of force_evals for calculation of CDFT properties, but forces only from two
1156 94 : CALL section_vals_val_get(mixed_section, "MIXED_CDFT%LAMBDA", r_val=lambda)
1157 : ! Get the states which determine the forces
1158 94 : CALL section_vals_val_get(mixed_section, "MIXED_CDFT%FORCE_STATES", i_vals=itmplist)
1159 94 : IF (SIZE(itmplist) /= 2) &
1160 : CALL cp_abort(__LOCATION__, &
1161 0 : "Keyword FORCE_STATES takes exactly two input values.")
1162 282 : IF (ANY(itmplist .LT. 0)) &
1163 0 : CPABORT("Invalid force_eval index.")
1164 282 : istate = itmplist
1165 94 : IF (istate(1) > nforce_eval .OR. istate(2) > nforce_eval) &
1166 0 : CPABORT("Invalid force_eval index.")
1167 94 : mixed_energy%pot = lambda*energies(istate(1)) + (1.0_dp - lambda)*energies(istate(2))
1168 : ! General Mapping of forces...
1169 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1170 94 : lambda, istate(1), nforce_eval, map_index, mapping_section, .TRUE.)
1171 : CALL mixed_map_forces(particles_mix, virial_mix, results_mix, global_forces, virials, results, &
1172 94 : (1.0_dp - lambda), istate(2), nforce_eval, map_index, mapping_section, .FALSE.)
1173 : CASE DEFAULT
1174 590 : CPABORT("")
1175 : END SELECT
1176 : !Simply deallocate and loose the pointer references..
1177 1664 : DO iforce_eval = 1, nforce_eval
1178 1140 : DEALLOCATE (global_forces(iforce_eval)%forces)
1179 1140 : IF (ASSOCIATED(virials(iforce_eval)%virial)) DEALLOCATE (virials(iforce_eval)%virial)
1180 1664 : CALL cp_result_release(results(iforce_eval)%results)
1181 : END DO
1182 524 : DEALLOCATE (global_forces)
1183 524 : DEALLOCATE (subsystems)
1184 524 : DEALLOCATE (particles)
1185 524 : DEALLOCATE (energies)
1186 524 : DEALLOCATE (glob_natoms)
1187 524 : DEALLOCATE (virials)
1188 524 : DEALLOCATE (results)
1189 : ! Print Section
1190 : unit_nr = cp_print_key_unit_nr(logger, mixed_section, "PRINT%DIPOLE", &
1191 524 : extension=".data", middle_name="MIXED_DIPOLE", log_filename=.FALSE.)
1192 524 : IF (unit_nr > 0) THEN
1193 105 : description = '[DIPOLE]'
1194 105 : dip_exists = test_for_result(results=results_mix, description=description)
1195 105 : IF (dip_exists) THEN
1196 66 : CALL get_results(results=results_mix, description=description, values=dip_mix)
1197 66 : WRITE (unit_nr, '(/,1X,A,T48,3F21.16)') "MIXED ENV| DIPOLE ( A.U.)|", dip_mix
1198 264 : WRITE (unit_nr, '( 1X,A,T48,3F21.16)') "MIXED ENV| DIPOLE (Debye)|", dip_mix*debye
1199 : ELSE
1200 39 : WRITE (unit_nr, *) "NO FORCE_EVAL section calculated the dipole"
1201 : END IF
1202 : END IF
1203 524 : CALL cp_print_key_finished_output(unit_nr, logger, mixed_section, "PRINT%DIPOLE")
1204 1048 : END SUBROUTINE mixed_energy_forces
1205 :
1206 : ! **************************************************************************************************
1207 : !> \brief Driver routine for mixed CDFT energy and force calculations
1208 : !> \param force_env the force_env that holds the mixed_env
1209 : !> \param calculate_forces if forces should be calculated
1210 : !> \param particles system particles
1211 : !> \param energies the energies of the CDFT states
1212 : !> \param glob_natoms the total number of particles
1213 : !> \param virials the virials stored in subsys
1214 : !> \param results results stored in subsys
1215 : !> \par History
1216 : !> 01.17 created [Nico Holmberg]
1217 : !> \author Nico Holmberg
1218 : ! **************************************************************************************************
1219 94 : SUBROUTINE mixed_cdft_energy_forces(force_env, calculate_forces, particles, energies, &
1220 : glob_natoms, virials, results)
1221 : TYPE(force_env_type), POINTER :: force_env
1222 : LOGICAL, INTENT(IN) :: calculate_forces
1223 : TYPE(particle_list_p_type), DIMENSION(:), POINTER :: particles
1224 : REAL(KIND=dp), DIMENSION(:), POINTER :: energies
1225 : INTEGER, DIMENSION(:), POINTER :: glob_natoms
1226 : TYPE(virial_p_type), DIMENSION(:), POINTER :: virials
1227 : TYPE(cp_result_p_type), DIMENSION(:), POINTER :: results
1228 :
1229 : INTEGER :: iforce_eval, iparticle, jparticle, &
1230 : my_group, natom, nforce_eval
1231 94 : INTEGER, DIMENSION(:), POINTER :: map_index
1232 : REAL(KIND=dp) :: energy
1233 : TYPE(cell_type), POINTER :: cell_mix
1234 : TYPE(cp_logger_type), POINTER :: logger, my_logger
1235 : TYPE(cp_result_type), POINTER :: loc_results, results_mix
1236 94 : TYPE(cp_subsys_p_type), DIMENSION(:), POINTER :: subsystems
1237 : TYPE(cp_subsys_type), POINTER :: subsys_mix
1238 : TYPE(particle_list_type), POINTER :: particles_mix
1239 : TYPE(section_vals_type), POINTER :: force_env_section, mapping_section, &
1240 : mixed_section, root_section
1241 : TYPE(virial_type), POINTER :: loc_virial, virial_mix
1242 :
1243 188 : logger => cp_get_default_logger()
1244 94 : CPASSERT(ASSOCIATED(force_env))
1245 : ! Get infos about the mixed subsys
1246 : CALL force_env_get(force_env=force_env, &
1247 : subsys=subsys_mix, &
1248 : force_env_section=force_env_section, &
1249 : root_section=root_section, &
1250 94 : cell=cell_mix)
1251 : CALL cp_subsys_get(subsys=subsys_mix, &
1252 : particles=particles_mix, &
1253 : virial=virial_mix, &
1254 94 : results=results_mix)
1255 94 : NULLIFY (map_index)
1256 94 : nforce_eval = SIZE(force_env%sub_force_env)
1257 94 : mixed_section => section_vals_get_subs_vals(force_env_section, "MIXED")
1258 94 : mapping_section => section_vals_get_subs_vals(mixed_section, "MAPPING")
1259 494 : ALLOCATE (subsystems(nforce_eval))
1260 306 : DO iforce_eval = 1, nforce_eval
1261 212 : NULLIFY (subsystems(iforce_eval)%subsys, particles(iforce_eval)%list)
1262 212 : NULLIFY (results(iforce_eval)%results, virials(iforce_eval)%virial)
1263 48548 : ALLOCATE (virials(iforce_eval)%virial)
1264 212 : CALL cp_result_create(results(iforce_eval)%results)
1265 212 : IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) CYCLE
1266 : ! Get all available subsys
1267 : CALL force_env_get(force_env=force_env%sub_force_env(iforce_eval)%force_env, &
1268 176 : subsys=subsystems(iforce_eval)%subsys)
1269 :
1270 : ! all force_env share the same cell
1271 176 : CALL cp_subsys_set(subsystems(iforce_eval)%subsys, cell=cell_mix)
1272 :
1273 : ! Get available particles
1274 : CALL cp_subsys_get(subsys=subsystems(iforce_eval)%subsys, &
1275 176 : particles=particles(iforce_eval)%list)
1276 :
1277 : ! Get Mapping index array
1278 176 : natom = SIZE(particles(iforce_eval)%list%els)
1279 : ! Serial mode need to deallocate first
1280 176 : IF (ASSOCIATED(map_index)) &
1281 82 : DEALLOCATE (map_index)
1282 : CALL get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, &
1283 176 : map_index)
1284 :
1285 : ! Mapping particles from iforce_eval environment to the mixed env
1286 638 : DO iparticle = 1, natom
1287 462 : jparticle = map_index(iparticle)
1288 3410 : particles(iforce_eval)%list%els(iparticle)%r = particles_mix%els(jparticle)%r
1289 : END DO
1290 : ! Mixed CDFT + QMMM: Need to translate now
1291 176 : IF (force_env%mixed_env%do_mixed_qmmm_cdft) &
1292 118 : CALL apply_qmmm_translate(force_env%sub_force_env(iforce_eval)%force_env%qmmm_env)
1293 : END DO
1294 : ! For mixed CDFT calculations parallelized over CDFT states
1295 : ! build weight and gradient on all processors before splitting into groups and
1296 : ! starting energy calculation
1297 94 : CALL mixed_cdft_build_weight(force_env, calculate_forces)
1298 306 : DO iforce_eval = 1, nforce_eval
1299 212 : IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) CYCLE
1300 : ! From this point on the error is the sub_error
1301 176 : IF (force_env%mixed_env%cdft_control%run_type == mixed_cdft_serial .AND. iforce_eval .GE. 2) THEN
1302 82 : my_logger => force_env%mixed_env%cdft_control%sub_logger(iforce_eval - 1)%p
1303 : ELSE
1304 94 : my_group = force_env%mixed_env%group_distribution(force_env%para_env%mepos)
1305 94 : my_logger => force_env%mixed_env%sub_logger(my_group + 1)%p
1306 : END IF
1307 : ! Copy iterations info (they are updated only in the main mixed_env)
1308 176 : CALL cp_iteration_info_copy_iter(logger%iter_info, my_logger%iter_info)
1309 176 : CALL cp_add_default_logger(my_logger)
1310 : ! Serial CDFT calculation: transfer weight/gradient
1311 176 : CALL mixed_cdft_build_weight(force_env, calculate_forces, iforce_eval)
1312 : ! Calculate energy and forces for each sub_force_env
1313 : CALL force_env_calc_energy_force(force_env%sub_force_env(iforce_eval)%force_env, &
1314 : calc_force=calculate_forces, &
1315 176 : skip_external_control=.TRUE.)
1316 : ! Only the rank 0 process collect info for each computation
1317 176 : IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%is_source()) THEN
1318 : CALL force_env_get(force_env%sub_force_env(iforce_eval)%force_env, &
1319 106 : potential_energy=energy)
1320 : CALL cp_subsys_get(subsystems(iforce_eval)%subsys, &
1321 106 : virial=loc_virial, results=loc_results)
1322 106 : energies(iforce_eval) = energy
1323 106 : glob_natoms(iforce_eval) = natom
1324 106 : virials(iforce_eval)%virial = loc_virial
1325 106 : CALL cp_result_copy(loc_results, results(iforce_eval)%results)
1326 : END IF
1327 : ! Deallocate map_index array
1328 176 : IF (ASSOCIATED(map_index)) THEN
1329 94 : DEALLOCATE (map_index)
1330 : END IF
1331 306 : CALL cp_rm_default_logger()
1332 : END DO
1333 94 : DEALLOCATE (subsystems)
1334 :
1335 94 : END SUBROUTINE mixed_cdft_energy_forces
1336 :
1337 : ! **************************************************************************************************
1338 : !> \brief Perform additional tasks for mixed CDFT calculations after solving the electronic structure
1339 : !> of both CDFT states
1340 : !> \param force_env the force_env that holds the CDFT states
1341 : !> \par History
1342 : !> 01.17 created [Nico Holmberg]
1343 : !> \author Nico Holmberg
1344 : ! **************************************************************************************************
1345 524 : SUBROUTINE mixed_cdft_post_energy_forces(force_env)
1346 : TYPE(force_env_type), POINTER :: force_env
1347 :
1348 : INTEGER :: iforce_eval, nforce_eval, nvar
1349 : TYPE(dft_control_type), POINTER :: dft_control
1350 : TYPE(qs_environment_type), POINTER :: qs_env
1351 :
1352 524 : CPASSERT(ASSOCIATED(force_env))
1353 524 : NULLIFY (qs_env, dft_control)
1354 524 : IF (force_env%mixed_env%do_mixed_cdft) THEN
1355 94 : nforce_eval = SIZE(force_env%sub_force_env)
1356 94 : nvar = force_env%mixed_env%cdft_control%nconstraint
1357 : ! Transfer cdft strengths for writing restart
1358 94 : IF (.NOT. ASSOCIATED(force_env%mixed_env%strength)) &
1359 288 : ALLOCATE (force_env%mixed_env%strength(nforce_eval, nvar))
1360 406 : force_env%mixed_env%strength = 0.0_dp
1361 306 : DO iforce_eval = 1, nforce_eval
1362 212 : IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) CYCLE
1363 176 : IF (force_env%mixed_env%do_mixed_qmmm_cdft) THEN
1364 24 : qs_env => force_env%sub_force_env(iforce_eval)%force_env%qmmm_env%qs_env
1365 : ELSE
1366 152 : CALL force_env_get(force_env%sub_force_env(iforce_eval)%force_env, qs_env=qs_env)
1367 : END IF
1368 176 : CALL get_qs_env(qs_env, dft_control=dft_control)
1369 176 : IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%is_source()) &
1370 452 : force_env%mixed_env%strength(iforce_eval, :) = dft_control%qs_control%cdft_control%strength(:)
1371 : END DO
1372 718 : CALL force_env%para_env%sum(force_env%mixed_env%strength)
1373 : ! Mixed CDFT: calculate ET coupling
1374 94 : IF (force_env%mixed_env%do_mixed_et) THEN
1375 94 : IF (MODULO(force_env%mixed_env%cdft_control%sim_step, force_env%mixed_env%et_freq) == 0) &
1376 94 : CALL mixed_cdft_calculate_coupling(force_env)
1377 : END IF
1378 : END IF
1379 :
1380 524 : END SUBROUTINE mixed_cdft_post_energy_forces
1381 :
1382 : ! **************************************************************************************************
1383 : !> \brief Computes the total energy for an embedded calculation
1384 : !> \param force_env ...
1385 : !> \author Vladimir Rybkin
1386 : ! **************************************************************************************************
1387 24 : SUBROUTINE embed_energy(force_env)
1388 :
1389 : TYPE(force_env_type), POINTER :: force_env
1390 :
1391 : INTEGER :: iforce_eval, iparticle, jparticle, &
1392 : my_group, natom, nforce_eval
1393 24 : INTEGER, DIMENSION(:), POINTER :: glob_natoms, map_index
1394 : LOGICAL :: converged_embed
1395 : REAL(KIND=dp) :: energy
1396 : REAL(KIND=dp), DIMENSION(:), POINTER :: energies
1397 : TYPE(cell_type), POINTER :: cell_embed
1398 : TYPE(cp_logger_type), POINTER :: logger, my_logger
1399 24 : TYPE(cp_result_p_type), DIMENSION(:), POINTER :: results
1400 : TYPE(cp_result_type), POINTER :: loc_results, results_embed
1401 24 : TYPE(cp_subsys_p_type), DIMENSION(:), POINTER :: subsystems
1402 : TYPE(cp_subsys_type), POINTER :: subsys_embed
1403 : TYPE(dft_control_type), POINTER :: dft_control
1404 24 : TYPE(particle_list_p_type), DIMENSION(:), POINTER :: particles
1405 : TYPE(particle_list_type), POINTER :: particles_embed
1406 : TYPE(pw_env_type), POINTER :: pw_env
1407 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1408 : TYPE(pw_r3d_rs_type), POINTER :: embed_pot, spin_embed_pot
1409 : TYPE(section_vals_type), POINTER :: embed_section, force_env_section, &
1410 : mapping_section, root_section
1411 :
1412 48 : logger => cp_get_default_logger()
1413 24 : CPASSERT(ASSOCIATED(force_env))
1414 : ! Get infos about the embedding subsys
1415 : CALL force_env_get(force_env=force_env, &
1416 : subsys=subsys_embed, &
1417 : force_env_section=force_env_section, &
1418 : root_section=root_section, &
1419 24 : cell=cell_embed)
1420 : CALL cp_subsys_get(subsys=subsys_embed, &
1421 : particles=particles_embed, &
1422 24 : results=results_embed)
1423 24 : NULLIFY (map_index, glob_natoms)
1424 :
1425 24 : nforce_eval = SIZE(force_env%sub_force_env)
1426 24 : embed_section => section_vals_get_subs_vals(force_env_section, "EMBED")
1427 24 : mapping_section => section_vals_get_subs_vals(embed_section, "MAPPING")
1428 : ! Global Info
1429 168 : ALLOCATE (subsystems(nforce_eval))
1430 168 : ALLOCATE (particles(nforce_eval))
1431 : ! Local Info to sync
1432 72 : ALLOCATE (energies(nforce_eval))
1433 72 : ALLOCATE (glob_natoms(nforce_eval))
1434 168 : ALLOCATE (results(nforce_eval))
1435 120 : energies = 0.0_dp
1436 120 : glob_natoms = 0
1437 :
1438 120 : DO iforce_eval = 1, nforce_eval
1439 96 : NULLIFY (subsystems(iforce_eval)%subsys, particles(iforce_eval)%list)
1440 96 : NULLIFY (results(iforce_eval)%results)
1441 96 : CALL cp_result_create(results(iforce_eval)%results)
1442 96 : IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) CYCLE
1443 : ! From this point on the error is the sub_error
1444 96 : my_group = force_env%embed_env%group_distribution(force_env%para_env%mepos)
1445 96 : my_logger => force_env%embed_env%sub_logger(my_group + 1)%p
1446 : ! Copy iterations info (they are updated only in the main embed_env)
1447 96 : CALL cp_iteration_info_copy_iter(logger%iter_info, my_logger%iter_info)
1448 96 : CALL cp_add_default_logger(my_logger)
1449 :
1450 : ! Get all available subsys
1451 : CALL force_env_get(force_env=force_env%sub_force_env(iforce_eval)%force_env, &
1452 96 : subsys=subsystems(iforce_eval)%subsys)
1453 :
1454 : ! Check if we import density from previous force calculations
1455 : ! Only for QUICKSTEP
1456 96 : IF (ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env%qs_env)) THEN
1457 96 : NULLIFY (dft_control)
1458 96 : CALL get_qs_env(force_env%sub_force_env(iforce_eval)%force_env%qs_env, dft_control=dft_control)
1459 96 : IF (dft_control%qs_control%ref_embed_subsys) THEN
1460 24 : IF (iforce_eval .EQ. 2) CPABORT("Density importing force_eval can't be the first.")
1461 : END IF
1462 : END IF
1463 :
1464 : ! all force_env share the same cell
1465 96 : CALL cp_subsys_set(subsystems(iforce_eval)%subsys, cell=cell_embed)
1466 :
1467 : ! Get available particles
1468 : CALL cp_subsys_get(subsys=subsystems(iforce_eval)%subsys, &
1469 96 : particles=particles(iforce_eval)%list)
1470 :
1471 : ! Get Mapping index array
1472 96 : natom = SIZE(particles(iforce_eval)%list%els)
1473 :
1474 : CALL get_subsys_map_index(mapping_section, natom, iforce_eval, nforce_eval, &
1475 96 : map_index, .TRUE.)
1476 :
1477 : ! Mapping particles from iforce_eval environment to the embed env
1478 310 : DO iparticle = 1, natom
1479 214 : jparticle = map_index(iparticle)
1480 1594 : particles(iforce_eval)%list%els(iparticle)%r = particles_embed%els(jparticle)%r
1481 : END DO
1482 :
1483 : ! Calculate energy and forces for each sub_force_env
1484 : CALL force_env_calc_energy_force(force_env%sub_force_env(iforce_eval)%force_env, &
1485 : calc_force=.FALSE., &
1486 96 : skip_external_control=.TRUE.)
1487 :
1488 : ! Call DFT embedding
1489 96 : IF (ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env%qs_env)) THEN
1490 96 : NULLIFY (dft_control)
1491 96 : CALL get_qs_env(force_env%sub_force_env(iforce_eval)%force_env%qs_env, dft_control=dft_control)
1492 96 : IF (dft_control%qs_control%ref_embed_subsys) THEN
1493 : ! Now we can optimize the embedding potential
1494 24 : CALL dft_embedding(force_env, iforce_eval, energies, converged_embed)
1495 24 : IF (.NOT. converged_embed) CPABORT("Embedding potential optimization not converged.")
1496 : END IF
1497 : ! Deallocate embedding potential on the high-level subsystem
1498 96 : IF (dft_control%qs_control%high_level_embed_subsys) THEN
1499 : CALL get_qs_env(qs_env=force_env%sub_force_env(iforce_eval)%force_env%qs_env, &
1500 24 : embed_pot=embed_pot, spin_embed_pot=spin_embed_pot, pw_env=pw_env)
1501 24 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1502 24 : CALL auxbas_pw_pool%give_back_pw(embed_pot)
1503 24 : IF (ASSOCIATED(embed_pot)) THEN
1504 24 : CALL embed_pot%release()
1505 24 : DEALLOCATE (embed_pot)
1506 : END IF
1507 24 : IF (ASSOCIATED(spin_embed_pot)) THEN
1508 12 : CALL auxbas_pw_pool%give_back_pw(spin_embed_pot)
1509 12 : CALL spin_embed_pot%release()
1510 12 : DEALLOCATE (spin_embed_pot)
1511 : END IF
1512 : END IF
1513 : END IF
1514 :
1515 : ! Only the rank 0 process collect info for each computation
1516 96 : IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%is_source()) THEN
1517 : CALL force_env_get(force_env%sub_force_env(iforce_eval)%force_env, &
1518 48 : potential_energy=energy)
1519 : CALL cp_subsys_get(subsystems(iforce_eval)%subsys, &
1520 48 : results=loc_results)
1521 48 : energies(iforce_eval) = energy
1522 48 : glob_natoms(iforce_eval) = natom
1523 48 : CALL cp_result_copy(loc_results, results(iforce_eval)%results)
1524 : END IF
1525 : ! Deallocate map_index array
1526 96 : IF (ASSOCIATED(map_index)) THEN
1527 96 : DEALLOCATE (map_index)
1528 : END IF
1529 120 : CALL cp_rm_default_logger()
1530 : END DO
1531 :
1532 : ! Handling Parallel execution
1533 24 : CALL force_env%para_env%sync()
1534 : ! Let's transfer energy, natom
1535 216 : CALL force_env%para_env%sum(energies)
1536 216 : CALL force_env%para_env%sum(glob_natoms)
1537 :
1538 216 : force_env%embed_env%energies = energies
1539 :
1540 : !NB if the first system has fewer atoms than the second)
1541 112 : DO iparticle = 1, SIZE(particles_embed%els)
1542 376 : particles_embed%els(iparticle)%f(:) = 0.0_dp
1543 : END DO
1544 :
1545 : ! ONIOM type of mixing in embedding: E = E_total + E_cluster_high - E_cluster
1546 24 : force_env%embed_env%pot_energy = energies(3) + energies(4) - energies(2)
1547 :
1548 : !Simply deallocate and loose the pointer references..
1549 120 : DO iforce_eval = 1, nforce_eval
1550 120 : CALL cp_result_release(results(iforce_eval)%results)
1551 : END DO
1552 24 : DEALLOCATE (subsystems)
1553 24 : DEALLOCATE (particles)
1554 24 : DEALLOCATE (energies)
1555 24 : DEALLOCATE (glob_natoms)
1556 24 : DEALLOCATE (results)
1557 :
1558 24 : END SUBROUTINE embed_energy
1559 :
1560 : ! **************************************************************************************************
1561 : !> \brief ...
1562 : !> \param force_env ...
1563 : !> \param ref_subsys_number ...
1564 : !> \param energies ...
1565 : !> \param converged_embed ...
1566 : ! **************************************************************************************************
1567 48 : SUBROUTINE dft_embedding(force_env, ref_subsys_number, energies, converged_embed)
1568 : TYPE(force_env_type), POINTER :: force_env
1569 : INTEGER :: ref_subsys_number
1570 : REAL(KIND=dp), DIMENSION(:), POINTER :: energies
1571 : LOGICAL :: converged_embed
1572 :
1573 : INTEGER :: embed_method
1574 : TYPE(section_vals_type), POINTER :: embed_section, force_env_section
1575 :
1576 : ! Find out which embedding scheme is used
1577 : CALL force_env_get(force_env=force_env, &
1578 24 : force_env_section=force_env_section)
1579 24 : embed_section => section_vals_get_subs_vals(force_env_section, "EMBED")
1580 :
1581 24 : CALL section_vals_val_get(embed_section, "EMBED_METHOD", i_val=embed_method)
1582 24 : SELECT CASE (embed_method)
1583 : CASE (dfet)
1584 : ! Density functional embedding
1585 24 : CALL dfet_embedding(force_env, ref_subsys_number, energies, converged_embed)
1586 : CASE (dmfet)
1587 : ! Density matrix embedding theory
1588 24 : CALL dmfet_embedding(force_env, ref_subsys_number, energies, converged_embed)
1589 : END SELECT
1590 :
1591 24 : END SUBROUTINE dft_embedding
1592 : ! **************************************************************************************************
1593 : !> \brief ... Main driver for DFT embedding
1594 : !> \param force_env ...
1595 : !> \param ref_subsys_number ...
1596 : !> \param energies ...
1597 : !> \param converged_embed ...
1598 : !> \author Vladimir Rybkin
1599 : ! **************************************************************************************************
1600 24 : SUBROUTINE dfet_embedding(force_env, ref_subsys_number, energies, converged_embed)
1601 : TYPE(force_env_type), POINTER :: force_env
1602 : INTEGER :: ref_subsys_number
1603 : REAL(KIND=dp), DIMENSION(:), POINTER :: energies
1604 : LOGICAL :: converged_embed
1605 :
1606 : CHARACTER(LEN=*), PARAMETER :: routineN = 'dfet_embedding'
1607 :
1608 : INTEGER :: cluster_subsys_num, handle, &
1609 : i_force_eval, i_iter, i_spin, &
1610 : nforce_eval, nspins, nspins_subsys, &
1611 : output_unit
1612 : REAL(KIND=dp) :: cluster_energy
1613 24 : REAL(KIND=dp), DIMENSION(:), POINTER :: rhs
1614 : TYPE(cp_logger_type), POINTER :: logger
1615 : TYPE(dft_control_type), POINTER :: dft_control
1616 24 : TYPE(opt_embed_pot_type) :: opt_embed
1617 : TYPE(pw_env_type), POINTER :: pw_env
1618 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1619 : TYPE(pw_r3d_rs_type) :: diff_rho_r, diff_rho_spin
1620 24 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r_ref, rho_r_subsys
1621 : TYPE(pw_r3d_rs_type), POINTER :: embed_pot, embed_pot_subsys, &
1622 : spin_embed_pot, spin_embed_pot_subsys
1623 : TYPE(qs_energy_type), POINTER :: energy
1624 : TYPE(qs_rho_type), POINTER :: rho, subsys_rho
1625 : TYPE(section_vals_type), POINTER :: dft_section, embed_section, &
1626 : force_env_section, input, &
1627 : mapping_section, opt_embed_section
1628 :
1629 24 : CALL timeset(routineN, handle)
1630 :
1631 24 : CALL cite_reference(Huang2011)
1632 24 : CALL cite_reference(Heaton_Burgess2007)
1633 :
1634 24 : CALL get_qs_env(qs_env=force_env%sub_force_env(ref_subsys_number)%force_env%qs_env)
1635 :
1636 : ! Reveal input file
1637 24 : NULLIFY (logger)
1638 24 : logger => cp_get_default_logger()
1639 : output_unit = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%PROGRAM_RUN_INFO", &
1640 24 : extension=".Log")
1641 :
1642 24 : NULLIFY (dft_section, input, opt_embed_section)
1643 24 : NULLIFY (energy, dft_control)
1644 :
1645 : CALL get_qs_env(qs_env=force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, &
1646 : pw_env=pw_env, dft_control=dft_control, rho=rho, energy=energy, &
1647 24 : input=input)
1648 24 : nspins = dft_control%nspins
1649 :
1650 24 : dft_section => section_vals_get_subs_vals(input, "DFT")
1651 : opt_embed_section => section_vals_get_subs_vals(input, &
1652 24 : "DFT%QS%OPT_EMBED")
1653 : ! Rho_r is the reference
1654 24 : CALL qs_rho_get(rho_struct=rho, rho_r=rho_r_ref)
1655 :
1656 : ! We need to understand how to treat spins states
1657 : CALL understand_spin_states(force_env, ref_subsys_number, opt_embed%change_spin, opt_embed%open_shell_embed, &
1658 24 : opt_embed%all_nspins)
1659 :
1660 : ! Prepare everything for the potential maximization
1661 : CALL prepare_embed_opt(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, opt_embed, &
1662 24 : opt_embed_section)
1663 :
1664 : ! Initialize embedding potential
1665 : CALL init_embed_pot(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, embed_pot, &
1666 : opt_embed%add_const_pot, opt_embed%Fermi_Amaldi, opt_embed%const_pot, &
1667 : opt_embed%open_shell_embed, spin_embed_pot, &
1668 24 : opt_embed%pot_diff, opt_embed%Coulomb_guess, opt_embed%grid_opt)
1669 :
1670 : ! Read embedding potential vector from the file
1671 24 : IF (opt_embed%read_embed_pot .OR. opt_embed%read_embed_pot_cube) CALL read_embed_pot( &
1672 : force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, embed_pot, spin_embed_pot, &
1673 6 : opt_embed_section, opt_embed)
1674 :
1675 : ! Prepare the pw object to store density differences
1676 24 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
1677 24 : CALL auxbas_pw_pool%create_pw(diff_rho_r)
1678 24 : CALL pw_zero(diff_rho_r)
1679 24 : IF (opt_embed%open_shell_embed) THEN
1680 12 : CALL auxbas_pw_pool%create_pw(diff_rho_spin)
1681 12 : CALL pw_zero(diff_rho_spin)
1682 : END IF
1683 :
1684 : ! Check the preliminary density differences
1685 58 : DO i_spin = 1, nspins
1686 58 : CALL pw_axpy(rho_r_ref(i_spin), diff_rho_r, -1.0_dp)
1687 : END DO
1688 24 : IF (opt_embed%open_shell_embed) THEN ! Spin part
1689 12 : IF (nspins .EQ. 2) THEN ! Reference systems has an open shell, else the reference diff_rho_spin is zero
1690 10 : CALL pw_axpy(rho_r_ref(1), diff_rho_spin, -1.0_dp)
1691 10 : CALL pw_axpy(rho_r_ref(2), diff_rho_spin, 1.0_dp)
1692 : END IF
1693 : END IF
1694 :
1695 72 : DO i_force_eval = 1, ref_subsys_number - 1
1696 48 : NULLIFY (subsys_rho, rho_r_subsys, dft_control)
1697 : CALL get_qs_env(force_env%sub_force_env(i_force_eval)%force_env%qs_env, rho=subsys_rho, energy=energy, &
1698 48 : dft_control=dft_control)
1699 48 : nspins_subsys = dft_control%nspins
1700 : ! Add subsystem densities
1701 48 : CALL qs_rho_get(rho_struct=subsys_rho, rho_r=rho_r_subsys)
1702 120 : DO i_spin = 1, nspins_subsys
1703 120 : CALL pw_axpy(rho_r_subsys(i_spin), diff_rho_r, allow_noncompatible_grids=.TRUE.)
1704 : END DO
1705 72 : IF (opt_embed%open_shell_embed) THEN ! Spin part
1706 24 : IF (nspins_subsys .EQ. 2) THEN ! The subsystem makes contribution if it is spin-polarized
1707 : ! We may need to change spin ONLY FOR THE SECOND SUBSYSTEM: that's the internal convention
1708 24 : IF ((i_force_eval .EQ. 2) .AND. (opt_embed%change_spin)) THEN
1709 2 : CALL pw_axpy(rho_r_subsys(1), diff_rho_spin, -1.0_dp, allow_noncompatible_grids=.TRUE.)
1710 2 : CALL pw_axpy(rho_r_subsys(2), diff_rho_spin, 1.0_dp, allow_noncompatible_grids=.TRUE.)
1711 : ELSE
1712 : ! First subsystem (always) and second subsystem (without spin change)
1713 22 : CALL pw_axpy(rho_r_subsys(1), diff_rho_spin, 1.0_dp, allow_noncompatible_grids=.TRUE.)
1714 22 : CALL pw_axpy(rho_r_subsys(2), diff_rho_spin, -1.0_dp, allow_noncompatible_grids=.TRUE.)
1715 : END IF
1716 : END IF
1717 : END IF
1718 : END DO
1719 :
1720 : ! Print density difference
1721 24 : CALL print_rho_diff(diff_rho_r, 0, force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, .FALSE.)
1722 24 : IF (opt_embed%open_shell_embed) THEN ! Spin part
1723 12 : CALL print_rho_spin_diff(diff_rho_spin, 0, force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, .FALSE.)
1724 : END IF
1725 :
1726 : ! Construct electrostatic guess if needed
1727 24 : IF (opt_embed%Coulomb_guess) THEN
1728 : ! Reveal resp charges for total system
1729 2 : nforce_eval = SIZE(force_env%sub_force_env)
1730 2 : NULLIFY (rhs)
1731 2 : CALL get_qs_env(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, rhs=rhs)
1732 : ! Get the mapping
1733 : CALL force_env_get(force_env=force_env, &
1734 2 : force_env_section=force_env_section)
1735 2 : embed_section => section_vals_get_subs_vals(force_env_section, "EMBED")
1736 2 : mapping_section => section_vals_get_subs_vals(embed_section, "MAPPING")
1737 :
1738 6 : DO i_force_eval = 1, ref_subsys_number - 1
1739 6 : IF (i_force_eval .EQ. 1) THEN
1740 : CALL Coulomb_guess(embed_pot, rhs, mapping_section, &
1741 2 : force_env%sub_force_env(i_force_eval)%force_env%qs_env, nforce_eval, i_force_eval, opt_embed%eta)
1742 : ELSE
1743 : CALL Coulomb_guess(opt_embed%pot_diff, rhs, mapping_section, &
1744 2 : force_env%sub_force_env(i_force_eval)%force_env%qs_env, nforce_eval, i_force_eval, opt_embed%eta)
1745 : END IF
1746 : END DO
1747 2 : CALL pw_axpy(opt_embed%pot_diff, embed_pot)
1748 2 : IF (.NOT. opt_embed%grid_opt) CALL pw_copy(embed_pot, opt_embed%const_pot)
1749 :
1750 : END IF
1751 :
1752 : ! Difference guess
1753 24 : IF (opt_embed%diff_guess) THEN
1754 2 : CALL pw_copy(diff_rho_r, embed_pot)
1755 2 : IF (.NOT. opt_embed%grid_opt) CALL pw_copy(embed_pot, opt_embed%const_pot)
1756 : ! Open shell
1757 2 : IF (opt_embed%open_shell_embed) CALL pw_copy(diff_rho_spin, spin_embed_pot)
1758 : END IF
1759 :
1760 : ! Calculate subsystems with trial embedding potential
1761 48 : DO i_iter = 1, opt_embed%n_iter
1762 48 : opt_embed%i_iter = i_iter
1763 :
1764 : ! Set the density difference as the negative reference one
1765 48 : CALL pw_zero(diff_rho_r)
1766 48 : CALL get_qs_env(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, dft_control=dft_control)
1767 48 : nspins = dft_control%nspins
1768 116 : DO i_spin = 1, nspins
1769 116 : CALL pw_axpy(rho_r_ref(i_spin), diff_rho_r, -1.0_dp)
1770 : END DO
1771 48 : IF (opt_embed%open_shell_embed) THEN ! Spin part
1772 26 : CALL pw_zero(diff_rho_spin)
1773 26 : IF (nspins .EQ. 2) THEN ! Reference systems has an open shell, else the reference diff_rho_spin is zero
1774 20 : CALL pw_axpy(rho_r_ref(1), diff_rho_spin, -1.0_dp)
1775 20 : CALL pw_axpy(rho_r_ref(2), diff_rho_spin, 1.0_dp)
1776 : END IF
1777 : END IF
1778 :
1779 144 : DO i_force_eval = 1, ref_subsys_number - 1
1780 96 : NULLIFY (dft_control)
1781 96 : CALL get_qs_env(force_env%sub_force_env(i_force_eval)%force_env%qs_env, dft_control=dft_control)
1782 96 : nspins_subsys = dft_control%nspins
1783 :
1784 96 : IF ((i_force_eval .EQ. 2) .AND. (opt_embed%change_spin)) THEN
1785 : ! Here we change the sign of the spin embedding potential due to spin change:
1786 : ! only in spin_embed_subsys
1787 : CALL make_subsys_embed_pot(force_env%sub_force_env(i_force_eval)%force_env%qs_env, &
1788 : embed_pot, embed_pot_subsys, spin_embed_pot, spin_embed_pot_subsys, &
1789 6 : opt_embed%open_shell_embed, .TRUE.)
1790 : ELSE ! Regular case
1791 : CALL make_subsys_embed_pot(force_env%sub_force_env(i_force_eval)%force_env%qs_env, &
1792 : embed_pot, embed_pot_subsys, spin_embed_pot, spin_embed_pot_subsys, &
1793 90 : opt_embed%open_shell_embed, .FALSE.)
1794 : END IF
1795 :
1796 : ! Switch on external potential in the subsystems
1797 96 : dft_control%apply_embed_pot = .TRUE.
1798 :
1799 : ! Add the embedding potential
1800 96 : CALL set_qs_env(force_env%sub_force_env(i_force_eval)%force_env%qs_env, embed_pot=embed_pot_subsys)
1801 96 : IF ((opt_embed%open_shell_embed) .AND. (nspins_subsys .EQ. 2)) THEN ! Spin part
1802 : CALL set_qs_env(force_env%sub_force_env(i_force_eval)%force_env%qs_env, &
1803 52 : spin_embed_pot=spin_embed_pot_subsys)
1804 : END IF
1805 :
1806 : ! Get the previous subsystem densities
1807 96 : CALL get_prev_density(opt_embed, force_env%sub_force_env(i_force_eval)%force_env, i_force_eval)
1808 :
1809 : ! Calculate the new density
1810 : CALL force_env_calc_energy_force(force_env=force_env%sub_force_env(i_force_eval)%force_env, &
1811 : calc_force=.FALSE., &
1812 96 : skip_external_control=.TRUE.)
1813 :
1814 96 : CALL get_max_subsys_diff(opt_embed, force_env%sub_force_env(i_force_eval)%force_env, i_force_eval)
1815 :
1816 : ! Extract subsystem density and energy
1817 96 : NULLIFY (rho_r_subsys, energy)
1818 :
1819 : CALL get_qs_env(force_env%sub_force_env(i_force_eval)%force_env%qs_env, rho=subsys_rho, &
1820 96 : energy=energy)
1821 96 : opt_embed%w_func(i_iter) = opt_embed%w_func(i_iter) + energy%total
1822 :
1823 : ! Find out which subsystem is the cluster
1824 96 : IF (dft_control%qs_control%cluster_embed_subsys) THEN
1825 48 : cluster_subsys_num = i_force_eval
1826 48 : cluster_energy = energy%total
1827 : END IF
1828 :
1829 : ! Add subsystem densities
1830 96 : CALL qs_rho_get(rho_struct=subsys_rho, rho_r=rho_r_subsys)
1831 244 : DO i_spin = 1, nspins_subsys
1832 244 : CALL pw_axpy(rho_r_subsys(i_spin), diff_rho_r, allow_noncompatible_grids=.TRUE.)
1833 : END DO
1834 96 : IF (opt_embed%open_shell_embed) THEN ! Spin part
1835 52 : IF (nspins_subsys .EQ. 2) THEN ! The subsystem makes contribution if it is spin-polarized
1836 : ! We may need to change spin ONLY FOR THE SECOND SUBSYSTEM: that's the internal convention
1837 52 : IF ((i_force_eval .EQ. 2) .AND. (opt_embed%change_spin)) THEN
1838 6 : CALL pw_axpy(rho_r_subsys(1), diff_rho_spin, -1.0_dp, allow_noncompatible_grids=.TRUE.)
1839 6 : CALL pw_axpy(rho_r_subsys(2), diff_rho_spin, 1.0_dp, allow_noncompatible_grids=.TRUE.)
1840 : ELSE
1841 : ! First subsystem (always) and second subsystem (without spin change)
1842 46 : CALL pw_axpy(rho_r_subsys(1), diff_rho_spin, 1.0_dp, allow_noncompatible_grids=.TRUE.)
1843 46 : CALL pw_axpy(rho_r_subsys(2), diff_rho_spin, -1.0_dp, allow_noncompatible_grids=.TRUE.)
1844 : END IF
1845 : END IF
1846 : END IF
1847 :
1848 : ! Release embedding potential for subsystem
1849 96 : CALL embed_pot_subsys%release()
1850 96 : DEALLOCATE (embed_pot_subsys)
1851 144 : IF (opt_embed%open_shell_embed) THEN
1852 52 : CALL spin_embed_pot_subsys%release()
1853 52 : DEALLOCATE (spin_embed_pot_subsys)
1854 : END IF
1855 :
1856 : END DO ! i_force_eval
1857 :
1858 : ! Print embedding potential for restart
1859 : CALL print_embed_restart(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, &
1860 : opt_embed%dimen_aux, opt_embed%embed_pot_coef, embed_pot, i_iter, &
1861 48 : spin_embed_pot, opt_embed%open_shell_embed, opt_embed%grid_opt, .FALSE.)
1862 : CALL print_pot_simple_grid(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, &
1863 : embed_pot, spin_embed_pot, i_iter, opt_embed%open_shell_embed, .FALSE., &
1864 48 : force_env%sub_force_env(cluster_subsys_num)%force_env%qs_env)
1865 :
1866 : ! Integrate the potential over density differences and add to w functional; also add regularization contribution
1867 116 : DO i_spin = 1, nspins ! Sum over nspins for the reference system, not subsystem!
1868 116 : opt_embed%w_func(i_iter) = opt_embed%w_func(i_iter) - pw_integral_ab(embed_pot, rho_r_ref(i_spin))
1869 : END DO
1870 : ! Spin part
1871 48 : IF (opt_embed%open_shell_embed) THEN
1872 : ! If reference system is not spin-polarized then it does not make a contribution to W functional
1873 26 : IF (nspins .EQ. 2) THEN
1874 : opt_embed%w_func(i_iter) = opt_embed%w_func(i_iter) &
1875 : - pw_integral_ab(spin_embed_pot, rho_r_ref(1)) &
1876 20 : + pw_integral_ab(spin_embed_pot, rho_r_ref(2))
1877 : END IF
1878 : END IF
1879 : ! Finally, add the regularization term
1880 48 : opt_embed%w_func(i_iter) = opt_embed%w_func(i_iter) + opt_embed%reg_term
1881 :
1882 : ! Print information and check convergence
1883 48 : CALL print_emb_opt_info(output_unit, i_iter, opt_embed)
1884 48 : CALL conv_check_embed(opt_embed, diff_rho_r, diff_rho_spin, output_unit)
1885 48 : IF (opt_embed%converged) EXIT
1886 :
1887 : ! Update the trust radius and control the step
1888 24 : IF ((i_iter .GT. 1) .AND. (.NOT. opt_embed%steep_desc)) CALL step_control(opt_embed)
1889 :
1890 : ! Print density difference
1891 24 : CALL print_rho_diff(diff_rho_r, i_iter, force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, .FALSE.)
1892 24 : IF (opt_embed%open_shell_embed) THEN ! Spin part
1893 14 : CALL print_rho_spin_diff(diff_rho_spin, i_iter, force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, .FALSE.)
1894 : END IF
1895 :
1896 : ! Calculate potential gradient if the step has been accepted. Otherwise, we reuse the previous one
1897 :
1898 24 : IF (opt_embed%accept_step .AND. (.NOT. opt_embed%grid_opt)) &
1899 : CALL calculate_embed_pot_grad(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, &
1900 16 : diff_rho_r, diff_rho_spin, opt_embed)
1901 : ! Take the embedding step
1902 : CALL opt_embed_step(diff_rho_r, diff_rho_spin, opt_embed, embed_pot, spin_embed_pot, rho_r_ref, &
1903 48 : force_env%sub_force_env(ref_subsys_number)%force_env%qs_env)
1904 :
1905 : END DO ! i_iter
1906 :
1907 : ! Print final embedding potential for restart
1908 : CALL print_embed_restart(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, &
1909 : opt_embed%dimen_aux, opt_embed%embed_pot_coef, embed_pot, i_iter, &
1910 24 : spin_embed_pot, opt_embed%open_shell_embed, opt_embed%grid_opt, .TRUE.)
1911 : CALL print_pot_simple_grid(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, &
1912 : embed_pot, spin_embed_pot, i_iter, opt_embed%open_shell_embed, .TRUE., &
1913 24 : force_env%sub_force_env(cluster_subsys_num)%force_env%qs_env)
1914 :
1915 : ! Print final density difference
1916 : !CALL print_rho_diff(diff_rho_r, i_iter, force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, .TRUE.)
1917 24 : IF (opt_embed%open_shell_embed) THEN ! Spin part
1918 12 : CALL print_rho_spin_diff(diff_rho_spin, i_iter, force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, .TRUE.)
1919 : END IF
1920 :
1921 : ! Give away plane waves pools
1922 24 : CALL diff_rho_r%release()
1923 24 : IF (opt_embed%open_shell_embed) THEN
1924 12 : CALL diff_rho_spin%release()
1925 : END IF
1926 :
1927 : CALL cp_print_key_finished_output(output_unit, logger, force_env%force_env_section, &
1928 24 : "PRINT%PROGRAM_RUN_INFO")
1929 :
1930 : ! If converged send the embedding potential to the higher-level calculation.
1931 24 : IF (opt_embed%converged) THEN
1932 : CALL get_qs_env(force_env%sub_force_env(ref_subsys_number + 1)%force_env%qs_env, dft_control=dft_control, &
1933 24 : pw_env=pw_env)
1934 24 : nspins_subsys = dft_control%nspins
1935 24 : dft_control%apply_embed_pot = .TRUE.
1936 : ! The embedded subsystem corresponds to subsystem #2, where spin change is possible
1937 : CALL make_subsys_embed_pot(force_env%sub_force_env(ref_subsys_number + 1)%force_env%qs_env, &
1938 : embed_pot, embed_pot_subsys, spin_embed_pot, spin_embed_pot_subsys, &
1939 24 : opt_embed%open_shell_embed, opt_embed%change_spin)
1940 :
1941 24 : IF (opt_embed%Coulomb_guess) THEN
1942 2 : CALL pw_axpy(opt_embed%pot_diff, embed_pot_subsys, -1.0_dp, allow_noncompatible_grids=.TRUE.)
1943 : END IF
1944 :
1945 24 : CALL set_qs_env(force_env%sub_force_env(ref_subsys_number + 1)%force_env%qs_env, embed_pot=embed_pot_subsys)
1946 :
1947 24 : IF ((opt_embed%open_shell_embed) .AND. (nspins_subsys .EQ. 2)) THEN
1948 : CALL set_qs_env(force_env%sub_force_env(ref_subsys_number + 1)%force_env%qs_env, &
1949 12 : spin_embed_pot=spin_embed_pot_subsys)
1950 : END IF
1951 :
1952 : ! Substitute the correct energy in energies: only on rank 0
1953 24 : IF (force_env%sub_force_env(cluster_subsys_num)%force_env%para_env%is_source()) THEN
1954 12 : energies(cluster_subsys_num) = cluster_energy
1955 : END IF
1956 : END IF
1957 :
1958 : ! Deallocate and release opt_embed content
1959 24 : CALL release_opt_embed(opt_embed)
1960 :
1961 : ! Deallocate embedding potential
1962 24 : CALL embed_pot%release()
1963 24 : DEALLOCATE (embed_pot)
1964 24 : IF (opt_embed%open_shell_embed) THEN
1965 12 : CALL spin_embed_pot%release()
1966 12 : DEALLOCATE (spin_embed_pot)
1967 : END IF
1968 :
1969 24 : converged_embed = opt_embed%converged
1970 :
1971 24 : CALL timestop(handle)
1972 :
1973 48 : END SUBROUTINE dfet_embedding
1974 :
1975 : ! **************************************************************************************************
1976 : !> \brief Main driver for the DMFET embedding
1977 : !> \param force_env ...
1978 : !> \param ref_subsys_number ...
1979 : !> \param energies ...
1980 : !> \param converged_embed ...
1981 : !> \author Vladimir Rybkin
1982 : ! **************************************************************************************************
1983 0 : SUBROUTINE dmfet_embedding(force_env, ref_subsys_number, energies, converged_embed)
1984 : TYPE(force_env_type), POINTER :: force_env
1985 : INTEGER :: ref_subsys_number
1986 : REAL(KIND=dp), DIMENSION(:), POINTER :: energies
1987 : LOGICAL :: converged_embed
1988 :
1989 : CHARACTER(LEN=*), PARAMETER :: routineN = 'dmfet_embedding'
1990 :
1991 : INTEGER :: cluster_subsys_num, handle, &
1992 : i_force_eval, i_iter, output_unit
1993 : LOGICAL :: subsys_open_shell
1994 : REAL(KIND=dp) :: cluster_energy
1995 : TYPE(cp_logger_type), POINTER :: logger
1996 : TYPE(dft_control_type), POINTER :: dft_control
1997 : TYPE(mp_para_env_type), POINTER :: para_env
1998 0 : TYPE(opt_dmfet_pot_type) :: opt_dmfet
1999 : TYPE(qs_energy_type), POINTER :: energy
2000 : TYPE(section_vals_type), POINTER :: dft_section, input, opt_dmfet_section
2001 :
2002 0 : CALL timeset(routineN, handle)
2003 :
2004 : CALL get_qs_env(qs_env=force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, &
2005 0 : para_env=para_env)
2006 :
2007 : ! Reveal input file
2008 0 : NULLIFY (logger)
2009 0 : logger => cp_get_default_logger()
2010 : output_unit = cp_print_key_unit_nr(logger, force_env%force_env_section, "PRINT%PROGRAM_RUN_INFO", &
2011 0 : extension=".Log")
2012 :
2013 0 : NULLIFY (dft_section, input, opt_dmfet_section)
2014 0 : NULLIFY (energy)
2015 :
2016 : CALL get_qs_env(qs_env=force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, &
2017 0 : energy=energy, input=input)
2018 :
2019 0 : dft_section => section_vals_get_subs_vals(input, "DFT")
2020 : opt_dmfet_section => section_vals_get_subs_vals(input, &
2021 0 : "DFT%QS%OPT_DMFET")
2022 :
2023 : ! We need to understand how to treat spins states
2024 : CALL understand_spin_states(force_env, ref_subsys_number, opt_dmfet%change_spin, opt_dmfet%open_shell_embed, &
2025 0 : opt_dmfet%all_nspins)
2026 :
2027 : ! Prepare for the potential optimization
2028 : CALL prepare_dmfet_opt(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, &
2029 0 : opt_dmfet, opt_dmfet_section)
2030 :
2031 : ! Get the reference density matrix/matrices
2032 0 : subsys_open_shell = subsys_spin(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env)
2033 : CALL build_full_dm(force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, &
2034 0 : opt_dmfet%dm_total, subsys_open_shell, opt_dmfet%open_shell_embed, opt_dmfet%dm_total_beta)
2035 :
2036 : ! Check the preliminary DM difference
2037 0 : CALL cp_fm_copy_general(opt_dmfet%dm_total, opt_dmfet%dm_diff, para_env)
2038 0 : IF (opt_dmfet%open_shell_embed) CALL cp_fm_copy_general(opt_dmfet%dm_total_beta, &
2039 0 : opt_dmfet%dm_diff_beta, para_env)
2040 :
2041 0 : DO i_force_eval = 1, ref_subsys_number - 1
2042 :
2043 : ! Get the subsystem density matrix/matrices
2044 0 : subsys_open_shell = subsys_spin(force_env%sub_force_env(i_force_eval)%force_env%qs_env)
2045 :
2046 : CALL build_full_dm(force_env%sub_force_env(i_force_eval)%force_env%qs_env, &
2047 : opt_dmfet%dm_subsys, subsys_open_shell, opt_dmfet%open_shell_embed, &
2048 0 : opt_dmfet%dm_subsys_beta)
2049 :
2050 0 : CALL cp_fm_scale_and_add(-1.0_dp, opt_dmfet%dm_diff, 1.0_dp, opt_dmfet%dm_subsys)
2051 :
2052 0 : IF (opt_dmfet%open_shell_embed) CALL cp_fm_scale_and_add(-1.0_dp, opt_dmfet%dm_diff_beta, &
2053 0 : 1.0_dp, opt_dmfet%dm_subsys_beta)
2054 :
2055 : END DO
2056 :
2057 : ! Main loop of iterative matrix potential optimization
2058 0 : DO i_iter = 1, opt_dmfet%n_iter
2059 :
2060 0 : opt_dmfet%i_iter = i_iter
2061 :
2062 : ! Set the dm difference as the reference one
2063 0 : CALL cp_fm_copy_general(opt_dmfet%dm_total, opt_dmfet%dm_diff, para_env)
2064 :
2065 0 : IF (opt_dmfet%open_shell_embed) CALL cp_fm_copy_general(opt_dmfet%dm_total_beta, &
2066 0 : opt_dmfet%dm_diff_beta, para_env)
2067 :
2068 : ! Loop over force evaluations
2069 0 : DO i_force_eval = 1, ref_subsys_number - 1
2070 :
2071 : ! Switch on external potential in the subsystems
2072 0 : NULLIFY (dft_control)
2073 0 : CALL get_qs_env(force_env%sub_force_env(i_force_eval)%force_env%qs_env, dft_control=dft_control)
2074 0 : dft_control%apply_dmfet_pot = .TRUE.
2075 :
2076 : ! Calculate the new density
2077 : CALL force_env_calc_energy_force(force_env=force_env%sub_force_env(i_force_eval)%force_env, &
2078 : calc_force=.FALSE., &
2079 0 : skip_external_control=.TRUE.)
2080 :
2081 : ! Extract subsystem density matrix and energy
2082 0 : NULLIFY (energy)
2083 :
2084 0 : CALL get_qs_env(force_env%sub_force_env(i_force_eval)%force_env%qs_env, energy=energy)
2085 0 : opt_dmfet%w_func(i_iter) = opt_dmfet%w_func(i_iter) + energy%total
2086 :
2087 : ! Find out which subsystem is the cluster
2088 0 : IF (dft_control%qs_control%cluster_embed_subsys) THEN
2089 0 : cluster_subsys_num = i_force_eval
2090 0 : cluster_energy = energy%total
2091 : END IF
2092 :
2093 : ! Add subsystem density matrices
2094 0 : subsys_open_shell = subsys_spin(force_env%sub_force_env(i_force_eval)%force_env%qs_env)
2095 :
2096 : CALL build_full_dm(force_env%sub_force_env(i_force_eval)%force_env%qs_env, &
2097 : opt_dmfet%dm_subsys, subsys_open_shell, opt_dmfet%open_shell_embed, &
2098 0 : opt_dmfet%dm_subsys_beta)
2099 :
2100 0 : IF (opt_dmfet%open_shell_embed) THEN ! Open-shell embedding
2101 : ! We may need to change spin ONLY FOR THE SECOND SUBSYSTEM: that's the internal convention
2102 0 : IF ((i_force_eval .EQ. 2) .AND. (opt_dmfet%change_spin)) THEN
2103 0 : CALL cp_fm_scale_and_add(-1.0_dp, opt_dmfet%dm_diff_beta, 1.0_dp, opt_dmfet%dm_subsys)
2104 0 : CALL cp_fm_scale_and_add(-1.0_dp, opt_dmfet%dm_diff, 1.0_dp, opt_dmfet%dm_subsys_beta)
2105 : ELSE
2106 0 : CALL cp_fm_scale_and_add(-1.0_dp, opt_dmfet%dm_diff, 1.0_dp, opt_dmfet%dm_subsys)
2107 0 : CALL cp_fm_scale_and_add(-1.0_dp, opt_dmfet%dm_diff_beta, 1.0_dp, opt_dmfet%dm_subsys_beta)
2108 : END IF
2109 : ELSE ! Closed-shell embedding
2110 0 : CALL cp_fm_scale_and_add(-1.0_dp, opt_dmfet%dm_diff, 1.0_dp, opt_dmfet%dm_subsys)
2111 : END IF
2112 :
2113 : END DO ! i_force_eval
2114 :
2115 0 : CALL check_dmfet(opt_dmfet, force_env%sub_force_env(ref_subsys_number)%force_env%qs_env)
2116 :
2117 : END DO ! i_iter
2118 :
2119 : ! Substitute the correct energy in energies: only on rank 0
2120 0 : IF (force_env%sub_force_env(cluster_subsys_num)%force_env%para_env%is_source()) THEN
2121 0 : energies(cluster_subsys_num) = cluster_energy
2122 : END IF
2123 :
2124 0 : CALL release_dmfet_opt(opt_dmfet)
2125 :
2126 0 : converged_embed = .FALSE.
2127 :
2128 0 : END SUBROUTINE dmfet_embedding
2129 :
2130 : END MODULE force_env_methods
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