(git:e5b1968)
Loading...
Searching...
No Matches
qs_environment.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \par History
10!> - Merged with the Quickstep MODULE method_specification (17.01.2002,MK)
11!> - USE statements cleaned, added
12!> (25.09.2002,MK)
13!> - Added more LSD structure (01.2003,Joost VandeVondele)
14!> - New molecule data types introduced (Sep. 2003,MK)
15!> - Cleaning; getting rid of pnode (02.10.2003,MK)
16!> - Sub-system setup added (08.10.2003,MK)
17!> \author MK (18.05.2000)
18! **************************************************************************************************
19MODULE qs_environment
20 USE almo_scf_env_methods, ONLY: almo_scf_env_create
21 USE atom_kind_orbitals, ONLY: calculate_atomic_relkin
22 USE atomic_kind_types, ONLY: atomic_kind_type
23 USE auto_basis, ONLY: create_lri_aux_basis_set,&
24 create_ri_aux_basis_set
25 USE basis_set_container_types, ONLY: add_basis_set_to_container
26 USE basis_set_types, ONLY: basis_sort_zet,&
27 create_primitive_basis_set,&
28 deallocate_gto_basis_set,&
29 gto_basis_set_type
30 USE bibliography, ONLY: iannuzzi2006,&
31 iannuzzi2007,&
32 cite_reference,&
33 cp2kqs2020
34 USE cell_types, ONLY: cell_type
35 USE cp_blacs_env, ONLY: cp_blacs_env_create,&
36 cp_blacs_env_release,&
37 cp_blacs_env_type
38 USE cp_control_types, ONLY: dft_control_type,&
39 dftb_control_type,&
40 gapw_control_type,&
41 qs_control_type,&
42 semi_empirical_control_type,&
43 xtb_control_type
44 USE cp_control_utils, ONLY: read_ddapc_section,&
45 read_dft_control,&
46 read_mgrid_section,&
47 read_qs_section,&
48 read_tddfpt2_control,&
49 write_admm_control,&
50 write_dft_control,&
51 write_qs_control
52 USE cp_ddapc_types, ONLY: cp_ddapc_ewald_create
53 USE cp_log_handling, ONLY: cp_get_default_logger,&
54 cp_logger_get_default_io_unit,&
55 cp_logger_type
56 USE cp_output_handling, ONLY: cp_p_file,&
57 cp_print_key_finished_output,&
58 cp_print_key_should_output,&
59 cp_print_key_unit_nr
60 USE cp_subsys_types, ONLY: cp_subsys_type
61 USE cp_symmetry, ONLY: write_symmetry
62 USE distribution_1d_types, ONLY: distribution_1d_release,&
63 distribution_1d_type
64 USE distribution_methods, ONLY: distribute_molecules_1d
65 USE ec_env_types, ONLY: energy_correction_type
66 USE ec_environment, ONLY: ec_env_create,&
67 ec_write_input
68 USE et_coupling_types, ONLY: et_coupling_create
69 USE ewald_environment_types, ONLY: ewald_env_create,&
70 ewald_env_get,&
71 ewald_env_set,&
72 ewald_environment_type,&
73 read_ewald_section,&
74 read_ewald_section_tb
75 USE ewald_pw_methods, ONLY: ewald_pw_grid_update
76 USE ewald_pw_types, ONLY: ewald_pw_create,&
77 ewald_pw_type
78 USE exstates_types, ONLY: excited_energy_type,&
79 exstate_create
80 USE external_potential_types, ONLY: get_potential,&
81 init_potential,&
82 set_potential
83 USE fist_nonbond_env_types, ONLY: fist_nonbond_env_create,&
84 fist_nonbond_env_type
85 USE gamma, ONLY: init_md_ftable
86 USE global_types, ONLY: global_environment_type
87 USE hartree_local_methods, ONLY: init_coulomb_local
88 USE header, ONLY: dftb_header,&
89 qs_header,&
90 se_header,&
91 tblite_header,&
92 xtb_header
93 USE hfx_types, ONLY: compare_hfx_sections,&
94 hfx_create
95 USE input_constants, ONLY: &
96 dispersion_d2, dispersion_d3, dispersion_d3bj, do_et_ddapc, do_method_am1, do_method_dftb, &
97 do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, do_method_mndo, &
98 do_method_mndod, do_method_ofgpw, do_method_pdg, do_method_pm3, do_method_pm6, &
99 do_method_pm6fm, do_method_pnnl, do_method_rigpw, do_method_rm1, do_method_xtb, &
100 do_qmmm_gauss, do_qmmm_swave, general_roks, hden_atomic, kg_tnadd_embed_ri, rel_none, &
101 rel_trans_atom, vdw_pairpot_dftd2, vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, &
102 vdw_pairpot_dftd4, wfi_aspc_nr, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, &
103 wfi_ps_method_nr, wfi_use_guess_method_nr, xc_vdw_fun_none, xc_vdw_fun_nonloc, &
104 xc_vdw_fun_pairpot, xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
105 USE input_section_types, ONLY: section_vals_get,&
106 section_vals_get_subs_vals,&
107 section_vals_type,&
108 section_vals_val_get
109 USE kg_environment, ONLY: kg_env_create
110 USE kinds, ONLY: default_string_length,&
111 dp
112 USE kpoint_methods, ONLY: kpoint_env_initialize,&
113 kpoint_initialize,&
114 kpoint_initialize_mos
115 USE kpoint_types, ONLY: get_kpoint_info,&
116 kpoint_create,&
117 kpoint_type,&
118 read_kpoint_section,&
119 write_kpoint_info
120 USE lri_environment_init, ONLY: lri_env_basis,&
121 lri_env_init
122 USE lri_environment_types, ONLY: lri_environment_type
123 USE machine, ONLY: m_flush
124 USE mathconstants, ONLY: pi
125 USE message_passing, ONLY: mp_para_env_type
126 USE molecule_kind_types, ONLY: molecule_kind_type,&
127 write_molecule_kind_set
128 USE molecule_types, ONLY: molecule_type
129 USE mp2_setup, ONLY: read_mp2_section
130 USE mp2_types, ONLY: mp2_env_create,&
131 mp2_type
132 USE multipole_types, ONLY: do_multipole_none
133 USE orbital_pointers, ONLY: init_orbital_pointers
134 USE orbital_transformation_matrices, ONLY: init_spherical_harmonics
135 USE particle_methods, ONLY: write_particle_distances,&
136 write_qs_particle_coordinates,&
137 write_structure_data
138 USE particle_types, ONLY: particle_type
139 USE pw_env_types, ONLY: pw_env_type
140 USE qmmm_types_low, ONLY: qmmm_env_qm_type
141 USE qs_basis_rotation_methods, ONLY: qs_basis_rotation
142 USE qs_dftb_parameters, ONLY: qs_dftb_param_init
143 USE qs_dftb_types, ONLY: qs_dftb_pairpot_type
144 USE qs_dispersion_nonloc, ONLY: qs_dispersion_nonloc_init
145 USE qs_dispersion_pairpot, ONLY: qs_dispersion_pairpot_init
146 USE qs_dispersion_types, ONLY: qs_dispersion_type
147 USE qs_dispersion_utils, ONLY: qs_dispersion_env_set,&
148 qs_write_dispersion
149 USE qs_energy_types, ONLY: allocate_qs_energy,&
150 qs_energy_type
151 USE qs_environment_methods, ONLY: qs_env_setup
152 USE qs_environment_types, ONLY: get_qs_env,&
153 qs_environment_type,&
154 set_qs_env
155 USE qs_force_types, ONLY: qs_force_type
156 USE qs_gcp_types, ONLY: qs_gcp_type
157 USE qs_gcp_utils, ONLY: qs_gcp_env_set,&
158 qs_gcp_init
159 USE qs_harris_types, ONLY: harris_rhoin_init,&
160 harris_type
161 USE qs_harris_utils, ONLY: harris_env_create,&
162 harris_write_input
163 USE qs_interactions, ONLY: init_interaction_radii,&
164 init_se_nlradius,&
165 write_core_charge_radii,&
166 write_paw_radii,&
167 write_pgf_orb_radii,&
168 write_ppl_radii,&
169 write_ppnl_radii
170 USE qs_kind_types, ONLY: &
171 check_qs_kind_set, get_qs_kind, get_qs_kind_set, init_gapw_basis_set, init_gapw_nlcc, &
172 init_qs_kind_set, qs_kind_type, set_qs_kind, write_gto_basis_sets, write_qs_kind_set
173 USE qs_ks_types, ONLY: qs_ks_env_create,&
174 qs_ks_env_type,&
175 set_ks_env
176 USE qs_local_rho_types, ONLY: local_rho_type
177 USE qs_mo_types, ONLY: allocate_mo_set,&
178 mo_set_type
179 USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
180 USE qs_rho0_methods, ONLY: init_rho0
181 USE qs_rho0_types, ONLY: rho0_mpole_type
182 USE qs_rho_atom_methods, ONLY: init_rho_atom
183 USE qs_rho_atom_types, ONLY: rho_atom_type
184 USE qs_subsys_methods, ONLY: qs_subsys_create
185 USE qs_subsys_types, ONLY: qs_subsys_get,&
186 qs_subsys_set,&
187 qs_subsys_type
188 USE qs_wf_history_methods, ONLY: wfi_create,&
189 wfi_create_for_kp
190 USE qs_wf_history_types, ONLY: qs_wf_history_type,&
191 wfi_release
192 USE rel_control_types, ONLY: rel_c_create,&
193 rel_c_read_parameters,&
194 rel_control_type
195 USE scf_control_types, ONLY: scf_c_create,&
196 scf_c_read_parameters,&
197 scf_c_write_parameters,&
198 scf_control_type
199 USE semi_empirical_expns3_methods, ONLY: semi_empirical_expns3_setup
200 USE semi_empirical_int_arrays, ONLY: init_se_intd_array
201 USE semi_empirical_mpole_methods, ONLY: nddo_mpole_setup
202 USE semi_empirical_mpole_types, ONLY: nddo_mpole_type
203 USE semi_empirical_store_int_types, ONLY: semi_empirical_si_create,&
204 semi_empirical_si_type
205 USE semi_empirical_types, ONLY: se_taper_create,&
206 se_taper_type
207 USE semi_empirical_utils, ONLY: se_cutoff_compatible
208 USE tblite_interface, ONLY: tb_get_basis,&
209 tb_init_geometry,&
210 tb_init_ham,&
211 tb_init_wf,&
212 tb_set_calculator
213 USE transport, ONLY: transport_env_create
214 USE xtb_parameters, ONLY: init_xtb_basis,&
215 xtb_parameters_init,&
216 xtb_parameters_set
217 USE xtb_potentials, ONLY: xtb_pp_radius
218 USE xtb_types, ONLY: allocate_xtb_atom_param,&
219 set_xtb_atom_param
220#include "./base/base_uses.f90"
221
222 IMPLICIT NONE
223
224 PRIVATE
225
226 ! *** Global parameters ***
227 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment'
228
229 ! *** Public subroutines ***
230 PUBLIC :: qs_init
231
232CONTAINS
233
234! **************************************************************************************************
235!> \brief Read the input and the database files for the setup of the
236!> QUICKSTEP environment.
237!> \param qs_env ...
238!> \param para_env ...
239!> \param root_section ...
240!> \param globenv ...
241!> \param cp_subsys ...
242!> \param kpoint_env ...
243!> \param cell ...
244!> \param cell_ref ...
245!> \param qmmm ...
246!> \param qmmm_env_qm ...
247!> \param force_env_section ...
248!> \param subsys_section ...
249!> \param use_motion_section ...
250!> \param silent ...
251!> \author Creation (22.05.2000,MK)
252! **************************************************************************************************
253 SUBROUTINE qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, cell, cell_ref, &
254 qmmm, qmmm_env_qm, force_env_section, subsys_section, &
255 use_motion_section, silent)
256
257 TYPE(qs_environment_type), POINTER :: qs_env
258 TYPE(mp_para_env_type), POINTER :: para_env
259 TYPE(section_vals_type), OPTIONAL, POINTER :: root_section
260 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
261 TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
262 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoint_env
263 TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
264 LOGICAL, INTENT(IN), OPTIONAL :: qmmm
265 TYPE(qmmm_env_qm_type), OPTIONAL, POINTER :: qmmm_env_qm
266 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
267 LOGICAL, INTENT(IN) :: use_motion_section
268 LOGICAL, INTENT(IN), OPTIONAL :: silent
269
270 CHARACTER(LEN=default_string_length) :: basis_type
271 INTEGER :: ikind, method_id, nelectron_total, &
272 nkind, nkp_grid(3)
273 LOGICAL :: do_admm_rpa, do_ec_hfx, do_et, do_exx, do_hfx, do_kpoints, is_identical, is_semi, &
274 mp2_present, my_qmmm, qmmm_decoupl, same_except_frac, use_ref_cell
275 REAL(kind=dp), DIMENSION(:, :), POINTER :: rtmat
276 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
277 TYPE(cell_type), POINTER :: my_cell, my_cell_ref
278 TYPE(cp_blacs_env_type), POINTER :: blacs_env
279 TYPE(dft_control_type), POINTER :: dft_control
280 TYPE(distribution_1d_type), POINTER :: local_particles
281 TYPE(energy_correction_type), POINTER :: ec_env
282 TYPE(excited_energy_type), POINTER :: exstate_env
283 TYPE(harris_type), POINTER :: harris_env
284 TYPE(kpoint_type), POINTER :: kpoints
285 TYPE(lri_environment_type), POINTER :: lri_env
286 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
287 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
288 TYPE(qs_ks_env_type), POINTER :: ks_env
289 TYPE(qs_subsys_type), POINTER :: subsys
290 TYPE(qs_wf_history_type), POINTER :: wf_history
291 TYPE(rel_control_type), POINTER :: rel_control
292 TYPE(scf_control_type), POINTER :: scf_control
293 TYPE(section_vals_type), POINTER :: dft_section, ec_hfx_section, ec_section, &
294 et_coupling_section, hfx_section, kpoint_section, mp2_section, rpa_hfx_section, &
295 transport_section
296
297 NULLIFY (my_cell, my_cell_ref, atomic_kind_set, particle_set, &
298 qs_kind_set, kpoint_section, dft_section, ec_section, &
299 subsys, ks_env, dft_control, blacs_env)
300
301 CALL set_qs_env(qs_env, input=force_env_section)
302 IF (.NOT. ASSOCIATED(subsys_section)) THEN
303 subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
304 END IF
305
306 ! QMMM
307 my_qmmm = .false.
308 IF (PRESENT(qmmm)) my_qmmm = qmmm
309 qmmm_decoupl = .false.
310 IF (PRESENT(qmmm_env_qm)) THEN
311 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
312 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
313 ! For GAUSS/SWAVE methods there could be a DDAPC decoupling requested
314 qmmm_decoupl = my_qmmm .AND. qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole
315 END IF
316 qs_env%qmmm_env_qm => qmmm_env_qm
317 END IF
318 CALL set_qs_env(qs_env=qs_env, qmmm=my_qmmm)
319
320 ! Possibly initialize arrays for SE
321 CALL section_vals_val_get(force_env_section, "DFT%QS%METHOD", i_val=method_id)
322 SELECT CASE (method_id)
323 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
324 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
325 CALL init_se_intd_array()
326 is_semi = .true.
327 CASE (do_method_xtb, do_method_dftb)
328 is_semi = .true.
329 CASE DEFAULT
330 is_semi = .false.
331 END SELECT
332
333 ALLOCATE (subsys)
334 CALL qs_subsys_create(subsys, para_env, &
335 force_env_section=force_env_section, &
336 subsys_section=subsys_section, &
337 use_motion_section=use_motion_section, &
338 root_section=root_section, &
339 cp_subsys=cp_subsys, cell=cell, cell_ref=cell_ref, &
340 elkind=is_semi, silent=silent)
341
342 ALLOCATE (ks_env)
343 CALL qs_ks_env_create(ks_env)
344 CALL set_ks_env(ks_env, subsys=subsys)
345 CALL set_qs_env(qs_env, ks_env=ks_env)
346
347 CALL qs_subsys_get(subsys, &
348 cell=my_cell, &
349 cell_ref=my_cell_ref, &
350 use_ref_cell=use_ref_cell, &
351 atomic_kind_set=atomic_kind_set, &
352 qs_kind_set=qs_kind_set, &
353 particle_set=particle_set)
354
355 CALL set_ks_env(ks_env, para_env=para_env)
356 IF (PRESENT(globenv)) THEN
357 CALL cp_blacs_env_create(blacs_env, para_env, globenv%blacs_grid_layout, &
358 globenv%blacs_repeatable)
359 ELSE
360 CALL cp_blacs_env_create(blacs_env, para_env)
361 END IF
362 CALL set_ks_env(ks_env, blacs_env=blacs_env)
363 CALL cp_blacs_env_release(blacs_env)
364
365 ! *** Setup the grids for the G-space Interpolation if any
366 CALL cp_ddapc_ewald_create(qs_env%cp_ddapc_ewald, qmmm_decoupl, my_cell, &
367 force_env_section, subsys_section, para_env)
368
369 ! kpoints
370 IF (PRESENT(kpoint_env)) THEN
371 kpoints => kpoint_env
372 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
373 CALL kpoint_initialize(kpoints, particle_set, my_cell)
374 ELSE
375 NULLIFY (kpoints)
376 CALL kpoint_create(kpoints)
377 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
378 kpoint_section => section_vals_get_subs_vals(qs_env%input, "DFT%KPOINTS")
379 CALL read_kpoint_section(kpoints, kpoint_section, my_cell%hmat)
380 CALL kpoint_initialize(kpoints, particle_set, my_cell)
381 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
382 CALL write_kpoint_info(kpoints, dft_section)
383 END IF
384
385 CALL qs_init_subsys(qs_env, para_env, subsys, my_cell, my_cell_ref, use_ref_cell, &
386 subsys_section, silent=silent)
387
388 CALL get_qs_env(qs_env, dft_control=dft_control)
389 IF (method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
390 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
391 CALL lri_env_basis("LRI", qs_env, lri_env, qs_kind_set)
392 ELSE IF (method_id == do_method_rigpw) THEN
393 CALL cp_warn(__location__, "Experimental code: "// &
394 "RIGPW should only be used for testing.")
395 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
396 CALL lri_env_basis("RI", qs_env, lri_env, qs_kind_set)
397 END IF
398
399 IF (my_qmmm .AND. PRESENT(qmmm_env_qm) .AND. .NOT. dft_control%qs_control%commensurate_mgrids) THEN
400 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
401 CALL cp_abort(__location__, "QM/MM with coupling GAUSS or S-WAVE requires "// &
402 "keyword FORCE_EVAL/DFT/MGRID/COMMENSURATE to be enabled.")
403 END IF
404 END IF
405
406 ! more kpoint stuff
407 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints, blacs_env=blacs_env)
408 IF (do_kpoints) THEN
409 CALL kpoint_env_initialize(kpoints, para_env, blacs_env, with_aux_fit=dft_control%do_admm)
410 CALL kpoint_initialize_mos(kpoints, qs_env%mos)
411 CALL get_qs_env(qs_env=qs_env, wf_history=wf_history)
412 CALL wfi_create_for_kp(wf_history)
413 END IF
414 ! basis set symmetry rotations
415 IF (do_kpoints) THEN
416 CALL qs_basis_rotation(qs_env, kpoints)
417 END IF
418
419 do_hfx = .false.
420 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
421 CALL section_vals_get(hfx_section, explicit=do_hfx)
422 CALL get_qs_env(qs_env, dft_control=dft_control, scf_control=scf_control, nelectron_total=nelectron_total)
423 IF (do_hfx) THEN
424 ! Retrieve particle_set and atomic_kind_set (needed for both kinds of initialization)
425 nkp_grid = 1
426 IF (do_kpoints) CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid)
427 IF (dft_control%do_admm) THEN
428 basis_type = 'AUX_FIT'
429 ELSE
430 basis_type = 'ORB'
431 END IF
432 CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
433 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
434 nelectron_total=nelectron_total, nkp_grid=nkp_grid)
435 END IF
436
437 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
438 CALL section_vals_get(mp2_section, explicit=mp2_present)
439 IF (mp2_present) THEN
440 cpassert(ASSOCIATED(qs_env%mp2_env))
441 CALL read_mp2_section(qs_env%input, qs_env%mp2_env)
442 ! create the EXX section if necessary
443 do_exx = .false.
444 rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
445 CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
446 IF (do_exx) THEN
447
448 ! do_exx in call of hfx_create decides whether to go without ADMM (do_exx=.TRUE.) or with
449 ! ADMM (do_exx=.FALSE.)
450 CALL section_vals_val_get(mp2_section, "RI_RPA%ADMM", l_val=do_admm_rpa)
451
452 ! Reuse the HFX integrals from the qs_env if applicable
453 qs_env%mp2_env%ri_rpa%reuse_hfx = .true.
454 IF (.NOT. do_hfx) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
455 CALL compare_hfx_sections(hfx_section, rpa_hfx_section, is_identical, same_except_frac)
456 IF (.NOT. (is_identical .OR. same_except_frac)) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
457 IF (dft_control%do_admm .AND. .NOT. do_admm_rpa) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
458
459 IF (.NOT. qs_env%mp2_env%ri_rpa%reuse_hfx) THEN
460 IF (do_admm_rpa) THEN
461 basis_type = 'AUX_FIT'
462 ELSE
463 basis_type = 'ORB'
464 END IF
465 CALL hfx_create(qs_env%mp2_env%ri_rpa%x_data, para_env, rpa_hfx_section, atomic_kind_set, &
466 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
467 nelectron_total=nelectron_total)
468 ELSE
469 qs_env%mp2_env%ri_rpa%x_data => qs_env%x_data
470 END IF
471 END IF
472 END IF
473
474 IF (dft_control%qs_control%do_kg) THEN
475 CALL cite_reference(iannuzzi2006)
476 CALL kg_env_create(qs_env, qs_env%kg_env, qs_kind_set, qs_env%input)
477 END IF
478
479 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
480 CALL section_vals_val_get(dft_section, "EXCITED_STATES%_SECTION_PARAMETERS_", &
481 l_val=qs_env%excited_state)
482 NULLIFY (exstate_env)
483 CALL exstate_create(exstate_env, qs_env%excited_state, dft_section)
484 CALL set_qs_env(qs_env, exstate_env=exstate_env)
485
486 et_coupling_section => section_vals_get_subs_vals(qs_env%input, &
487 "PROPERTIES%ET_COUPLING")
488 CALL section_vals_get(et_coupling_section, explicit=do_et)
489 IF (do_et) CALL et_coupling_create(qs_env%et_coupling)
490
491 transport_section => section_vals_get_subs_vals(qs_env%input, "DFT%TRANSPORT")
492 CALL section_vals_get(transport_section, explicit=qs_env%do_transport)
493 IF (qs_env%do_transport) THEN
494 CALL transport_env_create(qs_env)
495 END IF
496
497 CALL get_qs_env(qs_env, harris_env=harris_env)
498 IF (qs_env%harris_method) THEN
499 ! initialize the Harris input density and potential integrals
500 CALL get_qs_env(qs_env, local_particles=local_particles)
501 CALL harris_rhoin_init(harris_env%rhoin, "RHOIN", qs_kind_set, atomic_kind_set, &
502 local_particles, dft_control%nspins)
503 ! Print information of the HARRIS section
504 CALL harris_write_input(harris_env)
505 END IF
506
507 NULLIFY (ec_env)
508 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
509 CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%_SECTION_PARAMETERS_", &
510 l_val=qs_env%energy_correction)
511 ec_section => section_vals_get_subs_vals(qs_env%input, "DFT%ENERGY_CORRECTION")
512 CALL ec_env_create(qs_env, ec_env, dft_section, ec_section)
513 CALL set_qs_env(qs_env, ec_env=ec_env)
514
515 IF (qs_env%energy_correction) THEN
516 ! Energy correction with Hartree-Fock exchange
517 ec_hfx_section => section_vals_get_subs_vals(ec_section, "XC%HF")
518 CALL section_vals_get(ec_hfx_section, explicit=do_ec_hfx)
519
520 IF (ec_env%do_ec_hfx) THEN
521
522 ! Hybrid functionals require same basis
523 IF (ec_env%basis_inconsistent) THEN
524 CALL cp_abort(__location__, &
525 "Energy correction methods with hybrid functionals: "// &
526 "correction and ground state need to use the same basis. "// &
527 "Checked by comparing basis set names only.")
528 END IF
529
530 ! Similar to RPA_HFX we can check if HFX integrals from the qs_env can be reused
531 IF (ec_env%do_ec_admm .AND. .NOT. dft_control%do_admm) THEN
532 CALL cp_abort(__location__, "Need an ADMM input section for ADMM EC to work")
533 END IF
534
535 ec_env%reuse_hfx = .true.
536 IF (.NOT. do_hfx) ec_env%reuse_hfx = .false.
537 CALL compare_hfx_sections(hfx_section, ec_hfx_section, is_identical, same_except_frac)
538 IF (.NOT. (is_identical .OR. same_except_frac)) ec_env%reuse_hfx = .false.
539 IF (dft_control%do_admm .AND. .NOT. ec_env%do_ec_admm) ec_env%reuse_hfx = .false.
540
541 IF (.NOT. ec_env%reuse_hfx) THEN
542 IF (ec_env%do_ec_admm) THEN
543 basis_type = 'AUX_FIT'
544 ELSE
545 basis_type = 'ORB'
546 END IF
547 CALL hfx_create(ec_env%x_data, para_env, ec_hfx_section, atomic_kind_set, &
548 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
549 nelectron_total=nelectron_total)
550 ELSE
551 ec_env%x_data => qs_env%x_data
552 END IF
553 END IF
554
555 ! Print information of the EC section
556 CALL ec_write_input(ec_env)
557
558 END IF
559
560 IF (dft_control%qs_control%do_almo_scf) THEN
561 CALL almo_scf_env_create(qs_env)
562 END IF
563
564 ! see if we have atomic relativistic corrections
565 CALL get_qs_env(qs_env, rel_control=rel_control)
566 IF (rel_control%rel_method /= rel_none) THEN
567 IF (rel_control%rel_transformation == rel_trans_atom) THEN
568 nkind = SIZE(atomic_kind_set)
569 DO ikind = 1, nkind
570 NULLIFY (rtmat)
571 CALL calculate_atomic_relkin(atomic_kind_set(ikind), qs_kind_set(ikind), rel_control, rtmat)
572 IF (ASSOCIATED(rtmat)) CALL set_qs_kind(qs_kind_set(ikind), reltmat=rtmat)
573 END DO
574 END IF
575 END IF
576
577 END SUBROUTINE qs_init
578
579! **************************************************************************************************
580!> \brief Initialize the qs environment (subsys)
581!> \param qs_env ...
582!> \param para_env ...
583!> \param subsys ...
584!> \param cell ...
585!> \param cell_ref ...
586!> \param use_ref_cell ...
587!> \param subsys_section ...
588!> \param silent ...
589!> \author Creation (22.05.2000,MK)
590! **************************************************************************************************
591 SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell, subsys_section, &
592 silent)
593
594 TYPE(qs_environment_type), POINTER :: qs_env
595 TYPE(mp_para_env_type), POINTER :: para_env
596 TYPE(qs_subsys_type), POINTER :: subsys
597 TYPE(cell_type), POINTER :: cell, cell_ref
598 LOGICAL, INTENT(in) :: use_ref_cell
599 TYPE(section_vals_type), POINTER :: subsys_section
600 LOGICAL, INTENT(in), OPTIONAL :: silent
601
602 CHARACTER(len=*), PARAMETER :: routinen = 'qs_init_subsys'
603
604 CHARACTER(len=2) :: element_symbol
605 INTEGER :: gfn_type, handle, ikind, ispin, iw, lmax_sphere, maxl, maxlgto, maxlgto_lri, &
606 maxlppl, maxlppnl, method_id, multiplicity, my_ival, n_ao, n_mo_add, natom, nelectron, &
607 ngauss, nkind, output_unit, sort_basis, tnadd_method
608 INTEGER, DIMENSION(2) :: n_mo, nelectron_spin
609 INTEGER, DIMENSION(5) :: occ
610 LOGICAL :: all_potential_present, be_silent, do_kpoints, do_ri_hfx, do_ri_mp2, do_ri_rpa, &
611 do_ri_sos_mp2, do_rpa_ri_exx, do_wfc_im_time, e1terms, has_unit_metric, lribas, &
612 mp2_present, orb_gradient
613 REAL(kind=dp) :: alpha, ccore, ewald_rcut, fxx, maxocc, &
614 rcut, total_zeff_corr, verlet_skin, &
615 zeff_correction
616 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
617 TYPE(cp_logger_type), POINTER :: logger
618 TYPE(dft_control_type), POINTER :: dft_control
619 TYPE(dftb_control_type), POINTER :: dftb_control
620 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
621 TYPE(ewald_environment_type), POINTER :: ewald_env
622 TYPE(ewald_pw_type), POINTER :: ewald_pw
623 TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env
624 TYPE(gapw_control_type), POINTER :: gapw_control
625 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, &
626 rhoin_basis, ri_aux_basis_set, &
627 ri_hfx_basis, ri_xas_basis, &
628 tmp_basis_set
629 TYPE(harris_type), POINTER :: harris_env
630 TYPE(local_rho_type), POINTER :: local_rho_set
631 TYPE(lri_environment_type), POINTER :: lri_env
632 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
633 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
634 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
635 TYPE(mp2_type), POINTER :: mp2_env
636 TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole
637 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
638 TYPE(pw_env_type), POINTER :: pw_env
639 TYPE(qs_control_type), POINTER :: qs_control
640 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
641 POINTER :: dftb_potential
642 TYPE(qs_dispersion_type), POINTER :: dispersion_env
643 TYPE(qs_energy_type), POINTER :: energy
644 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
645 TYPE(qs_gcp_type), POINTER :: gcp_env
646 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
647 TYPE(qs_kind_type), POINTER :: qs_kind
648 TYPE(qs_ks_env_type), POINTER :: ks_env
649 TYPE(qs_wf_history_type), POINTER :: wf_history
650 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
651 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
652 TYPE(scf_control_type), POINTER :: scf_control
653 TYPE(se_taper_type), POINTER :: se_taper
654 TYPE(section_vals_type), POINTER :: dft_section, et_coupling_section, et_ddapc_section, &
655 ewald_section, harris_section, lri_section, mp2_section, nl_section, poisson_section, &
656 pp_section, print_section, qs_section, se_section, tddfpt_section, xc_section
657 TYPE(semi_empirical_control_type), POINTER :: se_control
658 TYPE(semi_empirical_si_type), POINTER :: se_store_int_env
659 TYPE(xtb_control_type), POINTER :: xtb_control
660
661 CALL timeset(routinen, handle)
662 NULLIFY (logger)
663 logger => cp_get_default_logger()
664 output_unit = cp_logger_get_default_io_unit(logger)
665
666 be_silent = .false.
667 IF (PRESENT(silent)) be_silent = silent
668
669 CALL cite_reference(cp2kqs2020)
670
671 ! Initialise the Quickstep environment
672 NULLIFY (mos, se_taper)
673 NULLIFY (dft_control)
674 NULLIFY (energy)
675 NULLIFY (force)
676 NULLIFY (local_molecules)
677 NULLIFY (local_particles)
678 NULLIFY (scf_control)
679 NULLIFY (dft_section)
680 NULLIFY (et_coupling_section)
681 NULLIFY (ks_env)
682 NULLIFY (mos_last_converged)
683 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
684 qs_section => section_vals_get_subs_vals(dft_section, "QS")
685 et_coupling_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%ET_COUPLING")
686 ! reimplemented TDDFPT
687 tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
688
689 CALL qs_subsys_get(subsys, particle_set=particle_set, &
690 qs_kind_set=qs_kind_set, &
691 atomic_kind_set=atomic_kind_set, &
692 molecule_set=molecule_set, &
693 molecule_kind_set=molecule_kind_set)
694
695 ! *** Read the input section with the DFT control parameters ***
696 CALL read_dft_control(dft_control, dft_section)
697
698 ! set periodicity flag
699 dft_control%qs_control%periodicity = sum(cell%perd)
700
701 ! Read the input section with the Quickstep control parameters
702 CALL read_qs_section(dft_control%qs_control, qs_section)
703
704 ! *** Print the Quickstep program banner (copyright and version number) ***
705 IF (.NOT. be_silent) THEN
706 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PROGRAM_BANNER", extension=".Log")
707 CALL section_vals_val_get(qs_section, "METHOD", i_val=method_id)
708 SELECT CASE (method_id)
709 CASE DEFAULT
710 CALL qs_header(iw)
711 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
712 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
713 CALL se_header(iw)
714 CASE (do_method_dftb)
715 CALL dftb_header(iw)
716 CASE (do_method_xtb)
717 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
718 CALL tblite_header(iw, dft_control%qs_control%xtb_control%tblite_method)
719 ELSE
720 gfn_type = dft_control%qs_control%xtb_control%gfn_type
721 CALL xtb_header(iw, gfn_type)
722 END IF
723 END SELECT
724 CALL cp_print_key_finished_output(iw, logger, dft_section, &
725 "PRINT%PROGRAM_BANNER")
726 END IF
727
728 IF (dft_control%do_sccs .AND. dft_control%qs_control%gapw) THEN
729 cpabort("SCCS is not yet implemented with GAPW")
730 END IF
731 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
732 IF (do_kpoints) THEN
733 ! reset some of the settings for wfn extrapolation for kpoints
734 SELECT CASE (dft_control%qs_control%wf_interpolation_method_nr)
735 CASE (wfi_linear_wf_method_nr, wfi_linear_ps_method_nr, wfi_ps_method_nr, wfi_aspc_nr)
736 dft_control%qs_control%wf_interpolation_method_nr = wfi_use_guess_method_nr
737 END SELECT
738 END IF
739
740 ! ******* check if any kind of electron transfer calculation has to be performed
741 CALL section_vals_val_get(et_coupling_section, "TYPE_OF_CONSTRAINT", i_val=my_ival)
742 dft_control%qs_control%et_coupling_calc = .false.
743 IF (my_ival == do_et_ddapc) THEN
744 et_ddapc_section => section_vals_get_subs_vals(et_coupling_section, "DDAPC_RESTRAINT_A")
745 dft_control%qs_control%et_coupling_calc = .true.
746 dft_control%qs_control%ddapc_restraint = .true.
747 CALL read_ddapc_section(dft_control%qs_control, ddapc_restraint_section=et_ddapc_section)
748 END IF
749
750 CALL read_mgrid_section(dft_control%qs_control, dft_section)
751
752 ! reimplemented TDDFPT
753 CALL read_tddfpt2_control(dft_control%tddfpt2_control, tddfpt_section, dft_control%qs_control)
754
755 ! Create relativistic control section
756 block
757 TYPE(rel_control_type), POINTER :: rel_control
758 ALLOCATE (rel_control)
759 CALL rel_c_create(rel_control)
760 CALL rel_c_read_parameters(rel_control, dft_section)
761 CALL set_qs_env(qs_env, rel_control=rel_control)
762 END block
763
764 ! *** Read DFTB parameter files ***
765 IF (dft_control%qs_control%method_id == do_method_dftb) THEN
766 NULLIFY (ewald_env, ewald_pw, dftb_potential)
767 dftb_control => dft_control%qs_control%dftb_control
768 CALL qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, &
769 subsys_section=subsys_section, para_env=para_env)
770 CALL set_qs_env(qs_env, dftb_potential=dftb_potential)
771 ! check for Ewald
772 IF (dftb_control%do_ewald) THEN
773 ALLOCATE (ewald_env)
774 CALL ewald_env_create(ewald_env, para_env)
775 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
776 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
777 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
778 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
779 CALL get_qs_kind_set(qs_kind_set, basis_rcut=ewald_rcut)
780 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat)
781 ALLOCATE (ewald_pw)
782 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
783 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
784 END IF
785 ELSEIF (dft_control%qs_control%method_id == do_method_xtb) THEN
786 ! *** Read xTB parameter file ***
787 xtb_control => dft_control%qs_control%xtb_control
788 CALL get_qs_env(qs_env, nkind=nkind)
789 IF (xtb_control%do_tblite) THEN
790 ! put geometry to tblite
791 CALL tb_init_geometry(qs_env, qs_env%tb_tblite)
792 ! select tblite method
793 CALL tb_set_calculator(qs_env%tb_tblite, xtb_control%tblite_method)
794 !set up wave function
795 CALL tb_init_wf(qs_env%tb_tblite, .false.)
796 ! intitalisation for hamiltonian
797 CALL tb_init_ham(qs_env%tb_tblite)
798 !get basis set
799 DO ikind = 1, nkind
800 qs_kind => qs_kind_set(ikind)
801 ! Setup proper xTB parameters
802 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
803 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
804 ! Set default parameters
805 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
806
807 NULLIFY (tmp_basis_set)
808 CALL tb_get_basis(qs_env%tb_tblite, tmp_basis_set, element_symbol, qs_kind%xtb_parameter, occ)
809 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
810 CALL set_xtb_atom_param(qs_kind%xtb_parameter, occupation=occ)
811
812 !setting the potential for the computation
813 zeff_correction = 0.0_dp
814 CALL init_potential(qs_kind%all_potential, itype="BARE", &
815 zeff=real(sum(occ), dp), zeff_correction=zeff_correction)
816 END DO
817 ELSE
818 NULLIFY (ewald_env, ewald_pw)
819 DO ikind = 1, nkind
820 qs_kind => qs_kind_set(ikind)
821 ! Setup proper xTB parameters
822 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
823 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
824 ! Set default parameters
825 gfn_type = dft_control%qs_control%xtb_control%gfn_type
826 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
827 CALL xtb_parameters_init(qs_kind%xtb_parameter, gfn_type, element_symbol, &
828 xtb_control%parameter_file_path, xtb_control%parameter_file_name, &
829 para_env)
830 ! set dependent parameters
831 CALL xtb_parameters_set(qs_kind%xtb_parameter)
832 ! Generate basis set
833 NULLIFY (tmp_basis_set)
834 IF (qs_kind%xtb_parameter%z == 1) THEN
835 ! special case hydrogen
836 ngauss = xtb_control%h_sto_ng
837 ELSE
838 ngauss = xtb_control%sto_ng
839 END IF
840 IF (qs_kind%xtb_parameter%defined) THEN
841 CALL init_xtb_basis(qs_kind%xtb_parameter, tmp_basis_set, ngauss)
842 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
843 ELSE
844 CALL set_qs_kind(qs_kind, ghost=.true.)
845 IF (ASSOCIATED(qs_kind%all_potential)) THEN
846 DEALLOCATE (qs_kind%all_potential%elec_conf)
847 DEALLOCATE (qs_kind%all_potential)
848 END IF
849 END IF
850 ! potential
851 IF (qs_kind%xtb_parameter%defined) THEN
852 zeff_correction = 0.0_dp
853 CALL init_potential(qs_kind%all_potential, itype="BARE", &
854 zeff=qs_kind%xtb_parameter%zeff, zeff_correction=zeff_correction)
855 CALL get_potential(qs_kind%all_potential, alpha_core_charge=alpha)
856 ccore = qs_kind%xtb_parameter%zeff*sqrt((alpha/pi)**3)
857 CALL set_potential(qs_kind%all_potential, ccore_charge=ccore)
858 qs_kind%xtb_parameter%zeff = qs_kind%xtb_parameter%zeff - zeff_correction
859 END IF
860 END DO
861 !
862 ! set repulsive potential range
863 !
864 ALLOCATE (xtb_control%rcpair(nkind, nkind))
865 CALL xtb_pp_radius(qs_kind_set, xtb_control%rcpair, xtb_control%eps_pair, xtb_control%kf)
866 ! check for Ewald
867 IF (xtb_control%do_ewald) THEN
868 ALLOCATE (ewald_env)
869 CALL ewald_env_create(ewald_env, para_env)
870 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
871 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
872 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
873 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
874 IF (gfn_type == 0) THEN
875 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
876 silent=silent, pset="EEQ")
877 ELSE
878 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
879 silent=silent)
880 END IF
881 ALLOCATE (ewald_pw)
882 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
883 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
884 END IF
885 END IF
886 END IF
887 ! lri or ri env initialization
888 lri_section => section_vals_get_subs_vals(qs_section, "LRIGPW")
889 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. &
890 dft_control%qs_control%lri_optbas .OR. &
891 dft_control%qs_control%method_id == do_method_rigpw) THEN
892 CALL lri_env_init(lri_env, lri_section)
893 CALL set_qs_env(qs_env, lri_env=lri_env)
894 END IF
895
896 ! *** Check basis and fill in missing parts ***
897 CALL check_qs_kind_set(qs_kind_set, dft_control, subsys_section=subsys_section)
898
899 ! *** Check that no all-electron potential is present if GPW or GAPW_XC
900 CALL get_qs_kind_set(qs_kind_set, all_potential_present=all_potential_present)
901 IF ((dft_control%qs_control%method_id == do_method_gpw) .OR. &
902 (dft_control%qs_control%method_id == do_method_gapw_xc) .OR. &
903 (dft_control%qs_control%method_id == do_method_ofgpw)) THEN
904 IF (all_potential_present) THEN
905 cpabort("All-electron calculations with GPW, GAPW_XC, and OFGPW are not implemented")
906 END IF
907 END IF
908
909 ! DFT+U
910 CALL get_qs_kind_set(qs_kind_set, dft_plus_u_atom_present=dft_control%dft_plus_u)
911
912 IF (dft_control%do_admm) THEN
913 ! Check if ADMM basis is available
914 CALL get_qs_env(qs_env, nkind=nkind)
915 DO ikind = 1, nkind
916 NULLIFY (aux_fit_basis)
917 qs_kind => qs_kind_set(ikind)
918 CALL get_qs_kind(qs_kind, basis_set=aux_fit_basis, basis_type="AUX_FIT")
919 IF (.NOT. (ASSOCIATED(aux_fit_basis))) THEN
920 ! AUX_FIT basis set is not available
921 cpabort("AUX_FIT basis set is not defined. ")
922 END IF
923 END DO
924 END IF
925
926 lribas = .false.
927 e1terms = .false.
928 IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
929 lribas = .true.
930 CALL get_qs_env(qs_env, lri_env=lri_env)
931 e1terms = lri_env%exact_1c_terms
932 END IF
933 IF (dft_control%qs_control%do_kg) THEN
934 CALL section_vals_val_get(dft_section, "KG_METHOD%TNADD_METHOD", i_val=tnadd_method)
935 IF (tnadd_method == kg_tnadd_embed_ri) lribas = .true.
936 END IF
937 IF (lribas) THEN
938 ! Check if LRI_AUX basis is available, auto-generate if needed
939 CALL get_qs_env(qs_env, nkind=nkind)
940 DO ikind = 1, nkind
941 NULLIFY (lri_aux_basis)
942 qs_kind => qs_kind_set(ikind)
943 CALL get_qs_kind(qs_kind, basis_set=lri_aux_basis, basis_type="LRI_AUX")
944 IF (.NOT. (ASSOCIATED(lri_aux_basis))) THEN
945 ! LRI_AUX basis set is not yet loaded
946 CALL cp_warn(__location__, "Automatic Generation of LRI_AUX basis. "// &
947 "This is experimental code.")
948 ! Generate a default basis
949 CALL create_lri_aux_basis_set(lri_aux_basis, qs_kind, dft_control%auto_basis_lri_aux, e1terms)
950 CALL add_basis_set_to_container(qs_kind%basis_sets, lri_aux_basis, "LRI_AUX")
951 END IF
952 END DO
953 END IF
954
955 CALL section_vals_val_get(qs_env%input, "DFT%XC%HF%RI%_SECTION_PARAMETERS_", l_val=do_ri_hfx)
956 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF%RI%_SECTION_PARAMETERS_", &
957 l_val=do_rpa_ri_exx)
958 IF (do_ri_hfx .OR. do_rpa_ri_exx) THEN
959 CALL get_qs_env(qs_env, nkind=nkind)
960 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
961 DO ikind = 1, nkind
962 NULLIFY (ri_hfx_basis)
963 qs_kind => qs_kind_set(ikind)
964 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_hfx_basis, &
965 basis_type="RI_HFX")
966 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
967 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
968 IF (dft_control%do_admm) THEN
969 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
970 basis_type="AUX_FIT", basis_sort=sort_basis)
971 ELSE
972 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
973 basis_sort=sort_basis)
974 END IF
975 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HFX")
976 END IF
977 END DO
978 END IF
979
980 IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
981 ! Check if RI_HXC basis is available, auto-generate if needed
982 CALL get_qs_env(qs_env, nkind=nkind)
983 DO ikind = 1, nkind
984 NULLIFY (ri_hfx_basis)
985 qs_kind => qs_kind_set(ikind)
986 CALL get_qs_kind(qs_kind, basis_set=ri_hfx_basis, basis_type="RI_HXC")
987 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
988 ! Generate a default basis
989 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hxc)
990 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HXC")
991 END IF
992 END DO
993 END IF
994
995 ! Harris method
996 NULLIFY (harris_env)
997 CALL section_vals_val_get(dft_section, "HARRIS_METHOD%_SECTION_PARAMETERS_", &
998 l_val=qs_env%harris_method)
999 harris_section => section_vals_get_subs_vals(dft_section, "HARRIS_METHOD")
1000 CALL harris_env_create(qs_env, harris_env, harris_section)
1001 CALL set_qs_env(qs_env, harris_env=harris_env)
1002 !
1003 IF (qs_env%harris_method) THEN
1004 CALL get_qs_env(qs_env, nkind=nkind)
1005 ! Check if RI_HXC basis is available, auto-generate if needed
1006 DO ikind = 1, nkind
1007 NULLIFY (tmp_basis_set)
1008 qs_kind => qs_kind_set(ikind)
1009 CALL get_qs_kind(qs_kind, basis_set=rhoin_basis, basis_type="RHOIN")
1010 IF (.NOT. (ASSOCIATED(rhoin_basis))) THEN
1011 ! Generate a default basis
1012 CALL create_ri_aux_basis_set(tmp_basis_set, qs_kind, dft_control%auto_basis_ri_hxc)
1013 IF (qs_env%harris_env%density_source == hden_atomic) THEN
1014 CALL create_primitive_basis_set(tmp_basis_set, rhoin_basis, lmax=0)
1015 CALL deallocate_gto_basis_set(tmp_basis_set)
1016 ELSE
1017 rhoin_basis => tmp_basis_set
1018 END IF
1019 CALL add_basis_set_to_container(qs_kind%basis_sets, rhoin_basis, "RHOIN")
1020 END IF
1021 END DO
1022 END IF
1023
1024 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
1025 CALL section_vals_get(mp2_section, explicit=mp2_present)
1026 IF (mp2_present) THEN
1027
1028 ! basis should be sorted for imaginary time RPA/GW
1029 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
1030 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
1031 l_val=do_wfc_im_time)
1032
1033 IF (do_wfc_im_time .AND. sort_basis /= basis_sort_zet) THEN
1034 CALL cp_warn(__location__, &
1035 "Low-scaling RPA requires SORT_BASIS EXP keyword (in DFT input section) for good performance")
1036 END IF
1037
1038 ! Check if RI_AUX basis (for MP2/RPA) is given, auto-generate if not
1039 CALL mp2_env_create(qs_env%mp2_env)
1040 CALL get_qs_env(qs_env, mp2_env=mp2_env, nkind=nkind)
1041 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", l_val=do_ri_mp2)
1042 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", l_val=do_ri_sos_mp2)
1043 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", l_val=do_ri_rpa)
1044 IF (do_ri_mp2 .OR. do_ri_sos_mp2 .OR. do_ri_rpa) THEN
1045 DO ikind = 1, nkind
1046 NULLIFY (ri_aux_basis_set)
1047 qs_kind => qs_kind_set(ikind)
1048 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_aux_basis_set, &
1049 basis_type="RI_AUX")
1050 IF (.NOT. (ASSOCIATED(ri_aux_basis_set))) THEN
1051 ! RI_AUX basis set is not yet loaded
1052 ! Generate a default basis
1053 CALL create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, dft_control%auto_basis_ri_aux, basis_sort=sort_basis)
1054 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_aux_basis_set, "RI_AUX")
1055 ! Add a flag, which allows to check if the basis was generated
1056 ! when applying ERI_METHOD OS to mp2, ri-rpa, gw etc
1057 qs_env%mp2_env%ri_aux_auto_generated = .true.
1058 END IF
1059 END DO
1060 END IF
1061
1062 END IF
1063
1064 IF (dft_control%do_xas_tdp_calculation) THEN
1065 ! Check if RI_XAS basis is given, auto-generate if not
1066 CALL get_qs_env(qs_env, nkind=nkind)
1067 DO ikind = 1, nkind
1068 NULLIFY (ri_xas_basis)
1069 qs_kind => qs_kind_set(ikind)
1070 CALL get_qs_kind(qs_kind, basis_set=ri_xas_basis, basis_type="RI_XAS")
1071 IF (.NOT. ASSOCIATED(ri_xas_basis)) THEN
1072 ! Generate a default basis
1073 CALL create_ri_aux_basis_set(ri_xas_basis, qs_kind, dft_control%auto_basis_ri_xas)
1074 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_xas_basis, "RI_XAS")
1075 END IF
1076 END DO
1077 END IF
1078
1079 ! *** Initialize the spherical harmonics and ***
1080 ! *** the orbital transformation matrices ***
1081 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto, maxlppl=maxlppl, maxlppnl=maxlppnl)
1082
1083 lmax_sphere = dft_control%qs_control%gapw_control%lmax_sphere
1084 IF (lmax_sphere .LT. 0) THEN
1085 lmax_sphere = 2*maxlgto
1086 dft_control%qs_control%gapw_control%lmax_sphere = lmax_sphere
1087 END IF
1088 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
1089 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="LRI_AUX")
1090 !take maxlgto from lri basis if larger (usually)
1091 maxlgto = max(maxlgto, maxlgto_lri)
1092 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1093 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_HXC")
1094 maxlgto = max(maxlgto, maxlgto_lri)
1095 END IF
1096 IF (dft_control%do_xas_tdp_calculation) THEN
1097 !done as a precaution
1098 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_XAS")
1099 maxlgto = max(maxlgto, maxlgto_lri)
1100 END IF
1101 maxl = max(2*maxlgto, maxlppl, maxlppnl, lmax_sphere) + 1
1102
1103 CALL init_orbital_pointers(maxl)
1104
1105 CALL init_spherical_harmonics(maxl, 0)
1106
1107 ! *** Initialise the qs_kind_set ***
1108 CALL init_qs_kind_set(qs_kind_set)
1109
1110 ! *** Initialise GAPW soft basis and projectors
1111 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1112 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1113 qs_control => dft_control%qs_control
1114 CALL init_gapw_basis_set(qs_kind_set, qs_control, qs_env%input)
1115 END IF
1116
1117 ! *** Initialize the pretabulation for the calculation of the ***
1118 ! *** incomplete Gamma function F_n(t) after McMurchie-Davidson ***
1119 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1120 maxl = max(3*maxlgto + 1, 0)
1121 CALL init_md_ftable(maxl)
1122
1123 ! *** Initialize the atomic interaction radii ***
1124 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1125 !
1126 IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1127 IF (.NOT. dft_control%qs_control%xtb_control%do_tblite) THEN
1128 ! cutoff radius
1129 DO ikind = 1, nkind
1130 qs_kind => qs_kind_set(ikind)
1131 IF (qs_kind%xtb_parameter%defined) THEN
1132 CALL get_qs_kind(qs_kind, basis_set=tmp_basis_set)
1133 rcut = xtb_control%coulomb_sr_cut
1134 fxx = 2.0_dp*xtb_control%coulomb_sr_eps*qs_kind%xtb_parameter%eta**2
1135 fxx = 0.80_dp*(1.0_dp/fxx)**0.3333_dp
1136 rcut = min(rcut, xtb_control%coulomb_sr_cut)
1137 qs_kind%xtb_parameter%rcut = min(rcut, fxx)
1138 ELSE
1139 qs_kind%xtb_parameter%rcut = 0.0_dp
1140 END IF
1141 END DO
1142 END IF
1143 END IF
1144
1145 IF (.NOT. be_silent) THEN
1146 CALL write_pgf_orb_radii("orb", atomic_kind_set, qs_kind_set, subsys_section)
1147 CALL write_pgf_orb_radii("aux", atomic_kind_set, qs_kind_set, subsys_section)
1148 CALL write_pgf_orb_radii("lri", atomic_kind_set, qs_kind_set, subsys_section)
1149 CALL write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
1150 CALL write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1151 CALL write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1152 CALL write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
1153 END IF
1154
1155 ! *** Distribute molecules and atoms using the new data structures ***
1156 CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1157 particle_set=particle_set, &
1158 local_particles=local_particles, &
1159 molecule_kind_set=molecule_kind_set, &
1160 molecule_set=molecule_set, &
1161 local_molecules=local_molecules, &
1162 force_env_section=qs_env%input)
1163
1164 ! *** SCF parameters ***
1165 ALLOCATE (scf_control)
1166 ! set (non)-self consistency
1167 IF (dft_control%qs_control%dftb) THEN
1168 scf_control%non_selfconsistent = .NOT. dft_control%qs_control%dftb_control%self_consistent
1169 END IF
1170 IF (dft_control%qs_control%xtb) THEN
1171 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1172 scf_control%non_selfconsistent = .false.
1173 ELSE
1174 scf_control%non_selfconsistent = (dft_control%qs_control%xtb_control%gfn_type == 0)
1175 END IF
1176 END IF
1177 IF (qs_env%harris_method) THEN
1178 scf_control%non_selfconsistent = .true.
1179 END IF
1180 CALL scf_c_create(scf_control)
1181 CALL scf_c_read_parameters(scf_control, dft_section)
1182 ! *** Allocate the data structure for Quickstep energies ***
1183 CALL allocate_qs_energy(energy)
1184
1185 ! check for orthogonal basis
1186 has_unit_metric = .false.
1187 IF (dft_control%qs_control%semi_empirical) THEN
1188 IF (dft_control%qs_control%se_control%orthogonal_basis) has_unit_metric = .true.
1189 END IF
1190 IF (dft_control%qs_control%dftb) THEN
1191 IF (dft_control%qs_control%dftb_control%orthogonal_basis) has_unit_metric = .true.
1192 END IF
1193 CALL set_qs_env(qs_env, has_unit_metric=has_unit_metric)
1194
1195 ! *** Activate the interpolation ***
1196 CALL wfi_create(wf_history, &
1197 interpolation_method_nr= &
1198 dft_control%qs_control%wf_interpolation_method_nr, &
1199 extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
1200 has_unit_metric=has_unit_metric)
1201
1202 ! *** Set the current Quickstep environment ***
1203 CALL set_qs_env(qs_env=qs_env, &
1204 scf_control=scf_control, &
1205 wf_history=wf_history)
1206
1207 CALL qs_subsys_set(subsys, &
1208 cell_ref=cell_ref, &
1209 use_ref_cell=use_ref_cell, &
1210 energy=energy, &
1211 force=force)
1212
1213 CALL get_qs_env(qs_env, ks_env=ks_env)
1214 CALL set_ks_env(ks_env, dft_control=dft_control)
1215
1216 CALL qs_subsys_set(subsys, local_molecules=local_molecules, &
1217 local_particles=local_particles, cell=cell)
1218
1219 CALL distribution_1d_release(local_particles)
1220 CALL distribution_1d_release(local_molecules)
1221 CALL wfi_release(wf_history)
1222
1223 CALL get_qs_env(qs_env=qs_env, &
1224 atomic_kind_set=atomic_kind_set, &
1225 dft_control=dft_control, &
1226 scf_control=scf_control)
1227
1228 ! decide what conditions need mo_derivs
1229 ! right now, this only appears to be OT
1230 IF (dft_control%qs_control%do_ls_scf .OR. &
1231 dft_control%qs_control%do_almo_scf) THEN
1232 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1233 ELSE
1234 IF (scf_control%use_ot) THEN
1235 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.true.)
1236 ELSE
1237 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1238 END IF
1239 END IF
1240
1241 ! XXXXXXX this is backwards XXXXXXXX
1242 dft_control%smear = scf_control%smear%do_smear
1243
1244 ! Periodic efield needs equal occupation and orbital gradients
1245 IF (.NOT. (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb)) THEN
1246 IF (dft_control%apply_period_efield) THEN
1247 CALL get_qs_env(qs_env=qs_env, requires_mo_derivs=orb_gradient)
1248 IF (.NOT. orb_gradient) THEN
1249 CALL cp_abort(__location__, "Periodic Efield needs orbital gradient and direct optimization."// &
1250 " Use the OT optimization method.")
1251 END IF
1252 IF (dft_control%smear) THEN
1253 CALL cp_abort(__location__, "Periodic Efield needs equal occupation numbers."// &
1254 " Smearing option is not possible.")
1255 END IF
1256 END IF
1257 END IF
1258
1259 ! Initialize the GAPW local densities and potentials
1260 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1261 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1262 ! *** Allocate and initialize the set of atomic densities ***
1263 NULLIFY (rho_atom_set)
1264 gapw_control => dft_control%qs_control%gapw_control
1265 CALL init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
1266 CALL set_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
1267 IF (dft_control%qs_control%method_id /= do_method_gapw_xc) THEN
1268 CALL get_qs_env(qs_env=qs_env, local_rho_set=local_rho_set, natom=natom)
1269 ! *** Allocate and initialize the compensation density rho0 ***
1270 CALL init_rho0(local_rho_set, qs_env, gapw_control)
1271 ! *** Allocate and Initialize the local coulomb term ***
1272 CALL init_coulomb_local(qs_env%hartree_local, natom)
1273 END IF
1274 ! NLCC
1275 CALL init_gapw_nlcc(qs_kind_set)
1276 ELSE IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1277 ! allocate local ri environment
1278 ! nothing to do here?
1279 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1280 ! allocate ri environment
1281 ! nothing to do here?
1282 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1283 NULLIFY (se_store_int_env, se_nddo_mpole, se_nonbond_env)
1284 natom = SIZE(particle_set)
1285 se_section => section_vals_get_subs_vals(qs_section, "SE")
1286 se_control => dft_control%qs_control%se_control
1287
1288 ! Make the cutoff radii choice a bit smarter
1289 CALL se_cutoff_compatible(se_control, se_section, cell, output_unit)
1290
1291 SELECT CASE (dft_control%qs_control%method_id)
1292 CASE DEFAULT
1293 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1294 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1295 ! Neighbor lists have to be MAX(interaction range, orbital range)
1296 ! set new kind radius
1297 CALL init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
1298 END SELECT
1299 ! Initialize to zero the max multipole to treat in the EWALD scheme..
1300 se_control%max_multipole = do_multipole_none
1301 ! check for Ewald
1302 IF (se_control%do_ewald .OR. se_control%do_ewald_gks) THEN
1303 ALLOCATE (ewald_env)
1304 CALL ewald_env_create(ewald_env, para_env)
1305 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1306 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1307 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1308 print_section => section_vals_get_subs_vals(qs_env%input, &
1309 "PRINT%GRID_INFORMATION")
1310 CALL read_ewald_section(ewald_env, ewald_section)
1311 ! Create ewald grids
1312 ALLOCATE (ewald_pw)
1313 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, &
1314 print_section=print_section)
1315 ! Initialize ewald grids
1316 CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
1317 ! Setup the nonbond environment (real space part of Ewald)
1318 CALL ewald_env_get(ewald_env, rcut=ewald_rcut)
1319 ! Setup the maximum level of multipoles to be treated in the periodic SE scheme
1320 IF (se_control%do_ewald) THEN
1321 CALL ewald_env_get(ewald_env, max_multipole=se_control%max_multipole)
1322 END IF
1323 CALL section_vals_val_get(se_section, "NEIGHBOR_LISTS%VERLET_SKIN", &
1324 r_val=verlet_skin)
1325 ALLOCATE (se_nonbond_env)
1326 CALL fist_nonbond_env_create(se_nonbond_env, atomic_kind_set, do_nonbonded=.true., &
1327 do_electrostatics=.true., verlet_skin=verlet_skin, ewald_rcut=ewald_rcut, &
1328 ei_scale14=0.0_dp, vdw_scale14=0.0_dp, shift_cutoff=.false.)
1329 ! Create and Setup NDDO multipole environment
1330 CALL nddo_mpole_setup(se_nddo_mpole, natom)
1331 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw, &
1332 se_nonbond_env=se_nonbond_env, se_nddo_mpole=se_nddo_mpole)
1333 ! Handle the residual integral part 1/R^3
1334 CALL semi_empirical_expns3_setup(qs_kind_set, se_control, &
1335 dft_control%qs_control%method_id)
1336 END IF
1337 ! Taper function
1338 CALL se_taper_create(se_taper, se_control%integral_screening, se_control%do_ewald, &
1339 se_control%taper_cou, se_control%range_cou, &
1340 se_control%taper_exc, se_control%range_exc, &
1341 se_control%taper_scr, se_control%range_scr, &
1342 se_control%taper_lrc, se_control%range_lrc)
1343 CALL set_qs_env(qs_env, se_taper=se_taper)
1344 ! Store integral environment
1345 CALL semi_empirical_si_create(se_store_int_env, se_section)
1346 CALL set_qs_env(qs_env, se_store_int_env=se_store_int_env)
1347 END IF
1348
1349 ! Initialize possible dispersion parameters
1350 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1351 dft_control%qs_control%method_id == do_method_gapw .OR. &
1352 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1353 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1354 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1355 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1356 ALLOCATE (dispersion_env)
1357 NULLIFY (xc_section)
1358 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1359 CALL qs_dispersion_env_set(dispersion_env, xc_section)
1360 IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
1361 NULLIFY (pp_section)
1362 pp_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%PAIR_POTENTIAL")
1363 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
1364 ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
1365 NULLIFY (nl_section)
1366 nl_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%NON_LOCAL")
1367 CALL qs_dispersion_nonloc_init(dispersion_env, para_env)
1368 END IF
1369 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1370 ELSE IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1371 ALLOCATE (dispersion_env)
1372 ! set general defaults
1373 dispersion_env%doabc = .false.
1374 dispersion_env%c9cnst = .false.
1375 dispersion_env%lrc = .false.
1376 dispersion_env%srb = .false.
1377 dispersion_env%verbose = .false.
1378 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1379 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1380 dispersion_env%d3_exclude_pair)
1381 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1382 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1383 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1384 IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3) THEN
1385 dispersion_env%type = xc_vdw_fun_pairpot
1386 dispersion_env%pp_type = vdw_pairpot_dftd3
1387 dispersion_env%eps_cn = dftb_control%epscn
1388 dispersion_env%s6 = dftb_control%sd3(1)
1389 dispersion_env%sr6 = dftb_control%sd3(2)
1390 dispersion_env%s8 = dftb_control%sd3(3)
1391 dispersion_env%domol = .false.
1392 dispersion_env%kgc8 = 0._dp
1393 dispersion_env%rc_disp = dftb_control%rcdisp
1394 dispersion_env%exp_pre = 0._dp
1395 dispersion_env%scaling = 0._dp
1396 dispersion_env%nd3_exclude_pair = 0
1397 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1398 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1399 ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3bj) THEN
1400 dispersion_env%type = xc_vdw_fun_pairpot
1401 dispersion_env%pp_type = vdw_pairpot_dftd3bj
1402 dispersion_env%eps_cn = dftb_control%epscn
1403 dispersion_env%s6 = dftb_control%sd3bj(1)
1404 dispersion_env%a1 = dftb_control%sd3bj(2)
1405 dispersion_env%s8 = dftb_control%sd3bj(3)
1406 dispersion_env%a2 = dftb_control%sd3bj(4)
1407 dispersion_env%domol = .false.
1408 dispersion_env%kgc8 = 0._dp
1409 dispersion_env%rc_disp = dftb_control%rcdisp
1410 dispersion_env%exp_pre = 0._dp
1411 dispersion_env%scaling = 0._dp
1412 dispersion_env%nd3_exclude_pair = 0
1413 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1414 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1415 ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d2) THEN
1416 dispersion_env%type = xc_vdw_fun_pairpot
1417 dispersion_env%pp_type = vdw_pairpot_dftd2
1418 dispersion_env%exp_pre = dftb_control%exp_pre
1419 dispersion_env%scaling = dftb_control%scaling
1420 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1421 dispersion_env%rc_disp = dftb_control%rcdisp
1422 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1423 ELSE
1424 dispersion_env%type = xc_vdw_fun_none
1425 END IF
1426 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1427 ELSE IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1428 IF (.NOT. (dft_control%qs_control%xtb_control%do_tblite)) THEN
1429 ALLOCATE (dispersion_env)
1430 ! set general defaults
1431 dispersion_env%doabc = .false.
1432 dispersion_env%c9cnst = .false.
1433 dispersion_env%lrc = .false.
1434 dispersion_env%srb = .false.
1435 dispersion_env%verbose = .false.
1436 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, &
1437 dispersion_env%r0ab, dispersion_env%rcov, &
1438 dispersion_env%r2r4, dispersion_env%cn, &
1439 dispersion_env%cnkind, dispersion_env%cnlist, &
1440 dispersion_env%d3_exclude_pair)
1441 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1442 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1443 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1444 dispersion_env%type = xc_vdw_fun_pairpot
1445 dispersion_env%eps_cn = xtb_control%epscn
1446 dispersion_env%s6 = xtb_control%s6
1447 dispersion_env%s8 = xtb_control%s8
1448 dispersion_env%a1 = xtb_control%a1
1449 dispersion_env%a2 = xtb_control%a2
1450 dispersion_env%domol = .false.
1451 dispersion_env%kgc8 = 0._dp
1452 dispersion_env%rc_disp = xtb_control%rcdisp
1453 dispersion_env%rc_d4 = xtb_control%rcdisp
1454 dispersion_env%exp_pre = 0._dp
1455 dispersion_env%scaling = 0._dp
1456 dispersion_env%nd3_exclude_pair = 0
1457 dispersion_env%parameter_file_name = xtb_control%dispersion_parameter_file
1458 !
1459 SELECT CASE (xtb_control%vdw_type)
1460 CASE (xtb_vdw_type_none, xtb_vdw_type_d3)
1461 dispersion_env%pp_type = vdw_pairpot_dftd3bj
1462 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1463 IF (xtb_control%vdw_type == xtb_vdw_type_none) dispersion_env%type = xc_vdw_fun_none
1464 CASE (xtb_vdw_type_d4)
1465 dispersion_env%pp_type = vdw_pairpot_dftd4
1466 dispersion_env%ref_functional = "none"
1467 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, &
1468 dispersion_env, para_env=para_env)
1469 dispersion_env%cnfun = 2
1470 CASE DEFAULT
1471 cpabort("vdw type")
1472 END SELECT
1473 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1474 END IF
1475 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1476 ALLOCATE (dispersion_env)
1477 ! set general defaults
1478 dispersion_env%doabc = .false.
1479 dispersion_env%c9cnst = .false.
1480 dispersion_env%lrc = .false.
1481 dispersion_env%srb = .false.
1482 dispersion_env%verbose = .false.
1483 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1484 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1485 dispersion_env%d3_exclude_pair)
1486 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1487 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1488 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1489 IF (se_control%dispersion) THEN
1490 dispersion_env%type = xc_vdw_fun_pairpot
1491 dispersion_env%pp_type = vdw_pairpot_dftd3
1492 dispersion_env%eps_cn = se_control%epscn
1493 dispersion_env%s6 = se_control%sd3(1)
1494 dispersion_env%sr6 = se_control%sd3(2)
1495 dispersion_env%s8 = se_control%sd3(3)
1496 dispersion_env%domol = .false.
1497 dispersion_env%kgc8 = 0._dp
1498 dispersion_env%rc_disp = se_control%rcdisp
1499 dispersion_env%exp_pre = 0._dp
1500 dispersion_env%scaling = 0._dp
1501 dispersion_env%nd3_exclude_pair = 0
1502 dispersion_env%parameter_file_name = se_control%dispersion_parameter_file
1503 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1504 ELSE
1505 dispersion_env%type = xc_vdw_fun_none
1506 END IF
1507 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1508 END IF
1509
1510 ! Initialize possible geomertical counterpoise correction potential
1511 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1512 dft_control%qs_control%method_id == do_method_gapw .OR. &
1513 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1514 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1515 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1516 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1517 ALLOCATE (gcp_env)
1518 NULLIFY (xc_section)
1519 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1520 CALL qs_gcp_env_set(gcp_env, xc_section)
1521 CALL qs_gcp_init(qs_env, gcp_env)
1522 CALL set_qs_env(qs_env, gcp_env=gcp_env)
1523 END IF
1524
1525 ! *** Allocate the MO data types ***
1526 CALL get_qs_kind_set(qs_kind_set, nsgf=n_ao, nelectron=nelectron)
1527
1528 ! the total number of electrons
1529 nelectron = nelectron - dft_control%charge
1530
1531 IF (dft_control%multiplicity == 0) THEN
1532 IF (modulo(nelectron, 2) == 0) THEN
1533 dft_control%multiplicity = 1
1534 ELSE
1535 dft_control%multiplicity = 2
1536 END IF
1537 END IF
1538
1539 multiplicity = dft_control%multiplicity
1540
1541 IF ((dft_control%nspins < 1) .OR. (dft_control%nspins > 2)) THEN
1542 cpabort("nspins should be 1 or 2 for the time being ...")
1543 END IF
1544
1545 IF ((modulo(nelectron, 2) /= 0) .AND. (dft_control%nspins == 1)) THEN
1546 IF (.NOT. dft_control%qs_control%ofgpw .AND. .NOT. dft_control%smear) THEN
1547 cpabort("Use the LSD option for an odd number of electrons")
1548 END IF
1549 END IF
1550
1551 ! The transition potential method to calculate XAS needs LSD
1552 IF (dft_control%do_xas_calculation) THEN
1553 IF (dft_control%nspins == 1) THEN
1554 cpabort("Use the LSD option for XAS with transition potential")
1555 END IF
1556 END IF
1557
1558 ! assigning the number of states per spin initial version, not yet very
1559 ! general. Should work for an even number of electrons and a single
1560 ! additional electron this set of options that requires full matrices,
1561 ! however, makes things a bit ugly right now.... we try to make a
1562 ! distinction between the number of electrons per spin and the number of
1563 ! MOs per spin this should allow the use of fractional occupations later
1564 ! on
1565 IF (dft_control%qs_control%ofgpw) THEN
1566
1567 IF (dft_control%nspins == 1) THEN
1568 maxocc = nelectron
1569 nelectron_spin(1) = nelectron
1570 nelectron_spin(2) = 0
1571 n_mo(1) = 1
1572 n_mo(2) = 0
1573 ELSE
1574 IF (modulo(nelectron + multiplicity - 1, 2) /= 0) THEN
1575 cpabort("LSD: try to use a different multiplicity")
1576 END IF
1577 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1578 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1579 IF (nelectron_spin(1) < 0) THEN
1580 cpabort("LSD: too few electrons for this multiplicity")
1581 END IF
1582 maxocc = maxval(nelectron_spin)
1583 n_mo(1) = min(nelectron_spin(1), 1)
1584 n_mo(2) = min(nelectron_spin(2), 1)
1585 END IF
1586
1587 ELSE
1588
1589 IF (dft_control%nspins == 1) THEN
1590 maxocc = 2.0_dp
1591 nelectron_spin(1) = nelectron
1592 nelectron_spin(2) = 0
1593 IF (modulo(nelectron, 2) == 0) THEN
1594 n_mo(1) = nelectron/2
1595 ELSE
1596 n_mo(1) = int(nelectron/2._dp) + 1
1597 END IF
1598 n_mo(2) = 0
1599 ELSE
1600 maxocc = 1.0_dp
1601
1602 ! The simplist spin distribution is written here. Special cases will
1603 ! need additional user input
1604 IF (modulo(nelectron + multiplicity - 1, 2) /= 0) THEN
1605 cpabort("LSD: try to use a different multiplicity")
1606 END IF
1607
1608 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1609 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1610
1611 IF (nelectron_spin(2) < 0) THEN
1612 cpabort("LSD: too few electrons for this multiplicity")
1613 END IF
1614
1615 n_mo(1) = nelectron_spin(1)
1616 n_mo(2) = nelectron_spin(2)
1617
1618 END IF
1619
1620 END IF
1621
1622 ! Read the total_zeff_corr here [SGh]
1623 CALL get_qs_kind_set(qs_kind_set, total_zeff_corr=total_zeff_corr)
1624 ! store it in qs_env
1625 qs_env%total_zeff_corr = total_zeff_corr
1626
1627 ! store the number of electrons once an for all
1628 CALL qs_subsys_set(subsys, &
1629 nelectron_total=nelectron, &
1630 nelectron_spin=nelectron_spin)
1631
1632 ! Check and set number of added (unoccupied) MOs
1633 IF (dft_control%nspins == 2) THEN
1634 IF (scf_control%added_mos(2) < 0) THEN
1635 n_mo_add = n_ao - n_mo(2) ! use all available MOs
1636 ELSEIF (scf_control%added_mos(2) > 0) THEN
1637 n_mo_add = scf_control%added_mos(2)
1638 ELSE
1639 n_mo_add = scf_control%added_mos(1)
1640 END IF
1641 IF (n_mo_add > n_ao - n_mo(2)) THEN
1642 cpwarn("More ADDED_MOs requested for beta spin than available.")
1643 END IF
1644 scf_control%added_mos(2) = min(n_mo_add, n_ao - n_mo(2))
1645 n_mo(2) = n_mo(2) + scf_control%added_mos(2)
1646 END IF
1647
1648 ! proceed alpha orbitals after the beta orbitals; this is essential to avoid
1649 ! reduction in the number of available unoccupied molecular orbitals.
1650 ! E.g. n_ao = 10, nelectrons = 10, multiplicity = 3 implies n_mo(1) = 6, n_mo(2) = 4;
1651 ! added_mos(1:2) = (6,undef) should increase the number of molecular orbitals as
1652 ! n_mo(1) = min(n_ao, n_mo(1) + added_mos(1)) = 10, n_mo(2) = 10.
1653 ! However, if we try to proceed alpha orbitals first, this leads us n_mo(1:2) = (10,8)
1654 ! due to the following assignment instruction above:
1655 ! IF (scf_control%added_mos(2) > 0) THEN ... ELSE; n_mo_add = scf_control%added_mos(1); END IF
1656 IF (scf_control%added_mos(1) < 0) THEN
1657 scf_control%added_mos(1) = n_ao - n_mo(1) ! use all available MOs
1658 ELSEIF (scf_control%added_mos(1) > n_ao - n_mo(1)) THEN
1659 CALL cp_warn(__location__, &
1660 "More added MOs requested than available. "// &
1661 "The full set of unoccupied MOs will be used. "// &
1662 "Use 'ADDED_MOS -1' to always use all available MOs "// &
1663 "and to get rid of this warning.")
1664 END IF
1665 scf_control%added_mos(1) = min(scf_control%added_mos(1), n_ao - n_mo(1))
1666 n_mo(1) = n_mo(1) + scf_control%added_mos(1)
1667
1668 IF (dft_control%nspins == 2) THEN
1669 IF (n_mo(2) > n_mo(1)) &
1670 CALL cp_warn(__location__, &
1671 "More beta than alpha MOs requested. "// &
1672 "The number of beta MOs will be reduced to the number alpha MOs.")
1673 n_mo(2) = min(n_mo(1), n_mo(2))
1674 cpassert(n_mo(1) >= nelectron_spin(1))
1675 cpassert(n_mo(2) >= nelectron_spin(2))
1676 END IF
1677
1678 ! kpoints
1679 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
1680 IF (do_kpoints .AND. dft_control%nspins == 2) THEN
1681 ! we need equal number of calculated states
1682 IF (n_mo(2) /= n_mo(1)) &
1683 CALL cp_warn(__location__, &
1684 "Kpoints: Different number of MOs requested. "// &
1685 "The number of beta MOs will be set to the number alpha MOs.")
1686 n_mo(2) = n_mo(1)
1687 cpassert(n_mo(1) >= nelectron_spin(1))
1688 cpassert(n_mo(2) >= nelectron_spin(2))
1689 END IF
1690
1691 ! Compatibility checks for smearing
1692 IF (scf_control%smear%do_smear) THEN
1693 IF (scf_control%added_mos(1) == 0) THEN
1694 cpabort("Extra MOs (ADDED_MOS) are required for smearing")
1695 END IF
1696 END IF
1697
1698 ! *** Some options require that all MOs are computed ... ***
1699 IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, &
1700 "PRINT%MO/CARTESIAN"), &
1701 cp_p_file) .OR. &
1702 (scf_control%level_shift /= 0.0_dp) .OR. &
1703 (scf_control%diagonalization%eps_jacobi /= 0.0_dp) .OR. &
1704 (dft_control%roks .AND. (.NOT. scf_control%use_ot))) THEN
1705 n_mo(:) = n_ao
1706 END IF
1707
1708 ! Compatibility checks for ROKS
1709 IF (dft_control%roks .AND. (.NOT. scf_control%use_ot)) THEN
1710 IF (scf_control%roks_scheme == general_roks) THEN
1711 cpwarn("General ROKS scheme is not yet tested!")
1712 END IF
1713 IF (scf_control%smear%do_smear) THEN
1714 CALL cp_abort(__location__, &
1715 "The options ROKS and SMEAR are not compatible. "// &
1716 "Try UKS instead of ROKS")
1717 END IF
1718 END IF
1719 IF (dft_control%low_spin_roks) THEN
1720 SELECT CASE (dft_control%qs_control%method_id)
1721 CASE DEFAULT
1722 CASE (do_method_xtb, do_method_dftb)
1723 CALL cp_abort(__location__, &
1724 "xTB/DFTB methods are not compatible with low spin ROKS.")
1725 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1726 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1727 CALL cp_abort(__location__, &
1728 "SE methods are not compatible with low spin ROKS.")
1729 END SELECT
1730 END IF
1731
1732 ! in principle the restricted calculation could be performed
1733 ! using just one set of MOs and special casing most of the code
1734 ! right now we'll just take care of what is effectively an additional constraint
1735 ! at as few places as possible, just duplicating the beta orbitals
1736 IF (dft_control%restricted .AND. (output_unit > 0)) THEN
1737 ! it is really not yet tested till the end ! Joost
1738 WRITE (output_unit, *) ""
1739 WRITE (output_unit, *) " **************************************"
1740 WRITE (output_unit, *) " restricted calculation cutting corners"
1741 WRITE (output_unit, *) " experimental feature, check code "
1742 WRITE (output_unit, *) " **************************************"
1743 END IF
1744
1745 ! no point in allocating these things here ?
1746 IF (dft_control%qs_control%do_ls_scf) THEN
1747 NULLIFY (mos)
1748 ELSE
1749 ALLOCATE (mos(dft_control%nspins))
1750 DO ispin = 1, dft_control%nspins
1751 CALL allocate_mo_set(mo_set=mos(ispin), &
1752 nao=n_ao, &
1753 nmo=n_mo(ispin), &
1754 nelectron=nelectron_spin(ispin), &
1755 n_el_f=real(nelectron_spin(ispin), dp), &
1756 maxocc=maxocc, &
1757 flexible_electron_count=dft_control%relax_multiplicity)
1758 END DO
1759 END IF
1760
1761 CALL set_qs_env(qs_env, mos=mos)
1762
1763 ! allocate mos when switch_surf_dip is triggered [SGh]
1764 IF (dft_control%switch_surf_dip) THEN
1765 ALLOCATE (mos_last_converged(dft_control%nspins))
1766 DO ispin = 1, dft_control%nspins
1767 CALL allocate_mo_set(mo_set=mos_last_converged(ispin), &
1768 nao=n_ao, &
1769 nmo=n_mo(ispin), &
1770 nelectron=nelectron_spin(ispin), &
1771 n_el_f=real(nelectron_spin(ispin), dp), &
1772 maxocc=maxocc, &
1773 flexible_electron_count=dft_control%relax_multiplicity)
1774 END DO
1775 CALL set_qs_env(qs_env, mos_last_converged=mos_last_converged)
1776 END IF
1777
1778 IF (.NOT. be_silent) THEN
1779 ! Print the DFT control parameters
1780 CALL write_dft_control(dft_control, dft_section)
1781
1782 ! Print the vdW control parameters
1783 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1784 dft_control%qs_control%method_id == do_method_gapw .OR. &
1785 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1786 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1787 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1788 dft_control%qs_control%method_id == do_method_dftb .OR. &
1789 (dft_control%qs_control%method_id == do_method_xtb .AND. &
1790 (.NOT. dft_control%qs_control%xtb_control%do_tblite)) .OR. &
1791 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1792 CALL get_qs_env(qs_env, dispersion_env=dispersion_env)
1793 CALL qs_write_dispersion(qs_env, dispersion_env)
1794 END IF
1795
1796 ! Print the Quickstep control parameters
1797 CALL write_qs_control(dft_control%qs_control, dft_section)
1798
1799 ! Print the ADMM control parameters
1800 IF (dft_control%do_admm) THEN
1801 CALL write_admm_control(dft_control%admm_control, dft_section)
1802 END IF
1803
1804 ! Print XES/XAS control parameters
1805 IF (dft_control%do_xas_calculation) THEN
1806 CALL cite_reference(iannuzzi2007)
1807 !CALL write_xas_control(dft_control%xas_control,dft_section)
1808 END IF
1809
1810 ! Print the unnormalized basis set information (input data)
1811 CALL write_gto_basis_sets(qs_kind_set, subsys_section)
1812
1813 ! Print the atomic kind set
1814 CALL write_qs_kind_set(qs_kind_set, subsys_section)
1815
1816 ! Print the molecule kind set
1817 CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
1818
1819 ! Print the total number of kinds, atoms, basis functions etc.
1820 CALL write_total_numbers(qs_kind_set, particle_set, qs_env%input)
1821
1822 ! Print the atomic coordinates
1823 CALL write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label="QUICKSTEP")
1824
1825 ! Print the interatomic distances
1826 CALL write_particle_distances(particle_set, cell, subsys_section)
1827
1828 ! Print the requested structure data
1829 CALL write_structure_data(particle_set, cell, subsys_section)
1830
1831 ! Print symmetry information
1832 CALL write_symmetry(particle_set, cell, subsys_section)
1833
1834 ! Print the SCF parameters
1835 IF ((.NOT. dft_control%qs_control%do_ls_scf) .AND. &
1836 (.NOT. dft_control%qs_control%do_almo_scf)) THEN
1837 CALL scf_c_write_parameters(scf_control, dft_section)
1838 END IF
1839 END IF
1840
1841 ! Sets up pw_env, qs_charges, mpools ...
1842 CALL qs_env_setup(qs_env)
1843
1844 ! Allocate and initialise rho0 soft on the global grid
1845 IF (dft_control%qs_control%method_id == do_method_gapw) THEN
1846 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole)
1847 CALL rho0_s_grid_create(pw_env, rho0_mpole)
1848 END IF
1849
1850 IF (output_unit > 0) CALL m_flush(output_unit)
1851 CALL timestop(handle)
1852
1853 END SUBROUTINE qs_init_subsys
1854
1855! **************************************************************************************************
1856!> \brief Write the total number of kinds, atoms, etc. to the logical unit
1857!> number lunit.
1858!> \param qs_kind_set ...
1859!> \param particle_set ...
1860!> \param force_env_section ...
1861!> \author Creation (06.10.2000)
1862! **************************************************************************************************
1863 SUBROUTINE write_total_numbers(qs_kind_set, particle_set, force_env_section)
1864
1865 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1866 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1867 TYPE(section_vals_type), POINTER :: force_env_section
1868
1869 INTEGER :: maxlgto, maxlppl, maxlppnl, natom, ncgf, &
1870 nkind, npgf, nset, nsgf, nshell, &
1871 output_unit
1872 TYPE(cp_logger_type), POINTER :: logger
1873
1874 NULLIFY (logger)
1875 logger => cp_get_default_logger()
1876 output_unit = cp_print_key_unit_nr(logger, force_env_section, "PRINT%TOTAL_NUMBERS", &
1877 extension=".Log")
1878
1879 IF (output_unit > 0) THEN
1880 natom = SIZE(particle_set)
1881 nkind = SIZE(qs_kind_set)
1882
1883 CALL get_qs_kind_set(qs_kind_set, &
1884 maxlgto=maxlgto, &
1885 ncgf=ncgf, &
1886 npgf=npgf, &
1887 nset=nset, &
1888 nsgf=nsgf, &
1889 nshell=nshell, &
1890 maxlppl=maxlppl, &
1891 maxlppnl=maxlppnl)
1892
1893 WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
1894 "TOTAL NUMBERS AND MAXIMUM NUMBERS"
1895
1896 IF (nset + npgf + ncgf > 0) THEN
1897 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
1898 "Total number of", &
1899 "- Atomic kinds: ", nkind, &
1900 "- Atoms: ", natom, &
1901 "- Shell sets: ", nset, &
1902 "- Shells: ", nshell, &
1903 "- Primitive Cartesian functions: ", npgf, &
1904 "- Cartesian basis functions: ", ncgf, &
1905 "- Spherical basis functions: ", nsgf
1906 ELSE IF (nshell + nsgf > 0) THEN
1907 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
1908 "Total number of", &
1909 "- Atomic kinds: ", nkind, &
1910 "- Atoms: ", natom, &
1911 "- Shells: ", nshell, &
1912 "- Spherical basis functions: ", nsgf
1913 ELSE
1914 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
1915 "Total number of", &
1916 "- Atomic kinds: ", nkind, &
1917 "- Atoms: ", natom
1918 END IF
1919
1920 IF ((maxlppl > -1) .AND. (maxlppnl > -1)) THEN
1921 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
1922 "Maximum angular momentum of the", &
1923 "- Orbital basis functions: ", maxlgto, &
1924 "- Local part of the GTH pseudopotential: ", maxlppl, &
1925 "- Non-local part of the GTH pseudopotential: ", maxlppnl
1926 ELSEIF (maxlppl > -1) THEN
1927 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
1928 "Maximum angular momentum of the", &
1929 "- Orbital basis functions: ", maxlgto, &
1930 "- Local part of the GTH pseudopotential: ", maxlppl
1931 ELSE
1932 WRITE (unit=output_unit, fmt="(/,T3,A,T75,I6)") &
1933 "Maximum angular momentum of the orbital basis functions: ", maxlgto
1934 END IF
1935
1936 ! LRI_AUX BASIS
1937 CALL get_qs_kind_set(qs_kind_set, &
1938 maxlgto=maxlgto, &
1939 ncgf=ncgf, &
1940 npgf=npgf, &
1941 nset=nset, &
1942 nsgf=nsgf, &
1943 nshell=nshell, &
1944 basis_type="LRI_AUX")
1945 IF (nset + npgf + ncgf > 0) THEN
1946 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
1947 "LRI_AUX Basis: ", &
1948 "Total number of", &
1949 "- Shell sets: ", nset, &
1950 "- Shells: ", nshell, &
1951 "- Primitive Cartesian functions: ", npgf, &
1952 "- Cartesian basis functions: ", ncgf, &
1953 "- Spherical basis functions: ", nsgf
1954 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
1955 " Maximum angular momentum ", maxlgto
1956 END IF
1957
1958 ! RI_HXC BASIS
1959 CALL get_qs_kind_set(qs_kind_set, &
1960 maxlgto=maxlgto, &
1961 ncgf=ncgf, &
1962 npgf=npgf, &
1963 nset=nset, &
1964 nsgf=nsgf, &
1965 nshell=nshell, &
1966 basis_type="RI_HXC")
1967 IF (nset + npgf + ncgf > 0) THEN
1968 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
1969 "RI_HXC Basis: ", &
1970 "Total number of", &
1971 "- Shell sets: ", nset, &
1972 "- Shells: ", nshell, &
1973 "- Primitive Cartesian functions: ", npgf, &
1974 "- Cartesian basis functions: ", ncgf, &
1975 "- Spherical basis functions: ", nsgf
1976 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
1977 " Maximum angular momentum ", maxlgto
1978 END IF
1979
1980 ! AUX_FIT BASIS
1981 CALL get_qs_kind_set(qs_kind_set, &
1982 maxlgto=maxlgto, &
1983 ncgf=ncgf, &
1984 npgf=npgf, &
1985 nset=nset, &
1986 nsgf=nsgf, &
1987 nshell=nshell, &
1988 basis_type="AUX_FIT")
1989 IF (nset + npgf + ncgf > 0) THEN
1990 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
1991 "AUX_FIT ADMM-Basis: ", &
1992 "Total number of", &
1993 "- Shell sets: ", nset, &
1994 "- Shells: ", nshell, &
1995 "- Primitive Cartesian functions: ", npgf, &
1996 "- Cartesian basis functions: ", ncgf, &
1997 "- Spherical basis functions: ", nsgf
1998 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
1999 " Maximum angular momentum ", maxlgto
2000 END IF
2001
2002 END IF
2003 CALL cp_print_key_finished_output(output_unit, logger, force_env_section, &
2004 "PRINT%TOTAL_NUMBERS")
2005
2006 END SUBROUTINE write_total_numbers
2007
2008END MODULE qs_environment
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:120
external_potential_types::get_potential
Definition external_potential_types.F:276
external_potential_types::init_potential
Definition external_potential_types.F:284
external_potential_types::set_potential
Definition external_potential_types.F:296
almo_scf_env_methods
almo_scf_env methods
Definition almo_scf_env_methods.F:14
almo_scf_env_methods::almo_scf_env_create
subroutine, public almo_scf_env_create(qs_env)
Creation and basic initialization of the almo environment.
Definition almo_scf_env_methods.F:52
atom_kind_orbitals
calculate the orbitals for a given atomic kind type
Definition atom_kind_orbitals.F:11
atom_kind_orbitals::calculate_atomic_relkin
subroutine, public calculate_atomic_relkin(atomic_kind, qs_kind, rel_control, rtmat)
...
Definition atom_kind_orbitals.F:766
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
auto_basis
Automatic generation of auxiliary basis sets of different kind.
Definition auto_basis.F:15
auto_basis::create_lri_aux_basis_set
subroutine, public create_lri_aux_basis_set(lri_aux_basis_set, qs_kind, basis_cntrl, exact_1c_terms, tda_kernel)
Create a LRI_AUX basis set using some heuristics.
Definition auto_basis.F:233
auto_basis::create_ri_aux_basis_set
subroutine, public create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, basis_cntrl, basis_type, basis_sort)
Create a RI_AUX basis set using some heuristics.
Definition auto_basis.F:57
basis_set_container_types
Definition basis_set_container_types.F:13
basis_set_container_types::add_basis_set_to_container
subroutine, public add_basis_set_to_container(container, basis_set, basis_set_type)
...
Definition basis_set_container_types.F:152
basis_set_types
Definition basis_set_types.F:15
basis_set_types::basis_sort_zet
integer, parameter, public basis_sort_zet
Definition basis_set_types.F:66
basis_set_types::deallocate_gto_basis_set
subroutine, public deallocate_gto_basis_set(gto_basis_set)
...
Definition basis_set_types.F:169
basis_set_types::create_primitive_basis_set
subroutine, public create_primitive_basis_set(basis_set, pbasis, lmax)
...
Definition basis_set_types.F:285
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::cp2kqs2020
integer, save, public cp2kqs2020
Definition bibliography.F:36
bibliography::iannuzzi2007
integer, save, public iannuzzi2007
Definition bibliography.F:36
bibliography::iannuzzi2006
integer, save, public iannuzzi2006
Definition bibliography.F:36
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_blacs_env::cp_blacs_env_release
subroutine, public cp_blacs_env_release(blacs_env)
releases the given blacs_env
Definition cp_blacs_env.F:274
cp_blacs_env::cp_blacs_env_create
subroutine, public cp_blacs_env_create(blacs_env, para_env, blacs_grid_layout, blacs_repeatable, row_major, grid_2d)
allocates and initializes a type that represent a blacs context
Definition cp_blacs_env.F:123
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_control_utils
Utilities to set up the control types.
Definition cp_control_utils.F:11
cp_control_utils::write_qs_control
subroutine, public write_qs_control(qs_control, dft_section)
Purpose: Write the QS control parameters to the output unit.
Definition cp_control_utils.F:2316
cp_control_utils::read_tddfpt2_control
subroutine, public read_tddfpt2_control(t_control, t_section, qs_control)
Read TDDFPT-related input parameters.
Definition cp_control_utils.F:1627
cp_control_utils::read_dft_control
subroutine, public read_dft_control(dft_control, dft_section)
...
Definition cp_control_utils.F:107
cp_control_utils::read_qs_section
subroutine, public read_qs_section(qs_control, qs_section)
...
Definition cp_control_utils.F:804
cp_control_utils::write_admm_control
subroutine, public write_admm_control(admm_control, dft_section)
Write the ADMM control parameters to the output unit.
Definition cp_control_utils.F:2133
cp_control_utils::write_dft_control
subroutine, public write_dft_control(dft_control, dft_section)
Write the DFT control parameters to the output unit.
Definition cp_control_utils.F:1854
cp_control_utils::read_ddapc_section
subroutine, public read_ddapc_section(qs_control, qs_section, ddapc_restraint_section)
reads the input parameters needed for ddapc.
Definition cp_control_utils.F:2561
cp_control_utils::read_mgrid_section
subroutine, public read_mgrid_section(qs_control, dft_section)
...
Definition cp_control_utils.F:714
cp_ddapc_types
contains information regarding the decoupling/recoupling method of Bloechl
Definition cp_ddapc_types.F:12
cp_ddapc_types::cp_ddapc_ewald_create
subroutine, public cp_ddapc_ewald_create(cp_ddapc_ewald, qmmm_decoupl, qm_cell, force_env_section, subsys_section, para_env)
...
Definition cp_ddapc_types.F:221
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
cp_subsys_types
types that represent a subsys, i.e. a part of the system
Definition cp_subsys_types.F:16
cp_symmetry
Work with symmetry.
Definition cp_symmetry.F:13
cp_symmetry::write_symmetry
subroutine, public write_symmetry(particle_set, cell, input_section)
Write symmetry information to output.
Definition cp_symmetry.F:61
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
distribution_1d_types::distribution_1d_release
subroutine, public distribution_1d_release(distribution_1d)
releases the given distribution_1d
Definition distribution_1d_types.F:149
distribution_methods
Distribution methods for atoms, particles, or molecules.
Definition distribution_methods.F:15
distribution_methods::distribute_molecules_1d
subroutine, public distribute_molecules_1d(atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, force_env_section, prev_molecule_kind_set, prev_local_molecules)
Distribute molecules and particles.
Definition distribution_methods.F:108
ec_env_types
Types needed for a for a Energy Correction.
Definition ec_env_types.F:14
ec_environment
Energy correction environment setup and handling.
Definition ec_environment.F:14
ec_environment::ec_write_input
subroutine, public ec_write_input(ec_env)
Print out the energy correction input section.
Definition ec_environment.F:493
ec_environment::ec_env_create
subroutine, public ec_env_create(qs_env, ec_env, dft_section, ec_section)
Allocates and intitializes ec_env.
Definition ec_environment.F:88
et_coupling_types
Definition and initialisation of the et_coupling data type.
Definition et_coupling_types.F:12
et_coupling_types::et_coupling_create
subroutine, public et_coupling_create(et_coupling)
...
Definition et_coupling_types.F:56
ewald_environment_types
Definition ewald_environment_types.F:14
ewald_environment_types::ewald_env_set
subroutine, public ewald_env_set(ewald_env, ewald_type, alpha, epsilon, eps_pol, gmax, ns_max, precs, o_spline, para_env, poisson_section, interaction_cutoffs, cell_hmat)
Purpose: Set the EWALD environment.
Definition ewald_environment_types.F:181
ewald_environment_types::ewald_env_create
subroutine, public ewald_env_create(ewald_env, para_env)
allocates and intitializes a ewald_env
Definition ewald_environment_types.F:222
ewald_environment_types::read_ewald_section
subroutine, public read_ewald_section(ewald_env, ewald_section)
Purpose: read the EWALD section.
Definition ewald_environment_types.F:256
ewald_environment_types::read_ewald_section_tb
subroutine, public read_ewald_section_tb(ewald_env, ewald_section, hmat, silent, pset)
Purpose: read the EWALD section for TB methods.
Definition ewald_environment_types.F:389
ewald_environment_types::ewald_env_get
subroutine, public ewald_env_get(ewald_env, ewald_type, alpha, eps_pol, epsilon, gmax, ns_max, o_spline, group, para_env, poisson_section, precs, rcut, do_multipoles, max_multipole, do_ipol, max_ipol_iter, interaction_cutoffs, cell_hmat)
Purpose: Get the EWALD environment.
Definition ewald_environment_types.F:124
ewald_pw_methods
pw_methods
Definition ewald_pw_methods.F:12
ewald_pw_methods::ewald_pw_grid_update
subroutine, public ewald_pw_grid_update(ewald_pw, ewald_env, cell_hmat)
Rescales pw_grids for given box, if necessary.
Definition ewald_pw_methods.F:62
ewald_pw_types
pw_types
Definition ewald_pw_types.F:12
ewald_pw_types::ewald_pw_create
subroutine, public ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section)
creates the structure ewald_pw_type
Definition ewald_pw_types.F:83
exstates_types
Types for excited states potential energies.
Definition exstates_types.F:14
exstates_types::exstate_create
subroutine, public exstate_create(ex_env, excited_state, dft_section)
Allocates and intitializes exstate_env.
Definition exstates_types.F:191
external_potential_types
Definition of the atomic potential types.
Definition external_potential_types.F:14
fist_nonbond_env_types
Definition fist_nonbond_env_types.F:13
fist_nonbond_env_types::fist_nonbond_env_create
subroutine, public fist_nonbond_env_create(fist_nonbond_env, atomic_kind_set, potparm14, potparm, do_nonbonded, do_electrostatics, verlet_skin, ewald_rcut, ei_scale14, vdw_scale14, shift_cutoff)
allocates and intitializes a fist_nonbond_env
Definition fist_nonbond_env_types.F:363
gamma
Calculation of the incomplete Gamma function F_n(t) for multi-center integrals over Cartesian Gaussia...
Definition gamma.F:15
gamma::init_md_ftable
subroutine, public init_md_ftable(nmax)
Initialize a table of F_n(t) values in the range 0 <= t <= 12 with a stepsize of 0....
Definition gamma.F:540
global_types
Define type storing the global information of a run. Keep the amount of stored data small....
Definition global_types.F:21
hartree_local_methods
Definition hartree_local_methods.F:8
hartree_local_methods::init_coulomb_local
subroutine, public init_coulomb_local(hartree_local, natom)
...
Definition hartree_local_methods.F:68
header::dftb_header
subroutine, public dftb_header(iw)
...
Definition header.F:193
header::qs_header
subroutine, public qs_header(iw)
...
Definition header.F:310
header::se_header
subroutine, public se_header(iw)
...
Definition header.F:286
header::xtb_header
subroutine, public xtb_header(iw, gfn_type)
...
Definition header.F:217
header::tblite_header
subroutine, public tblite_header(iw, tb_type)
...
Definition header.F:252
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
hfx_types::hfx_create
subroutine, public hfx_create(x_data, para_env, hfx_section, atomic_kind_set, qs_kind_set, particle_set, dft_control, cell, orb_basis, ri_basis, nelectron_total, nkp_grid)
This routine allocates and initializes all types in hfx_data
Definition hfx_types.F:594
hfx_types::compare_hfx_sections
subroutine, public compare_hfx_sections(hfx_section1, hfx_section2, is_identical, same_except_frac)
Compares the non-technical parts of two HFX input section and check whether they are the same Ignore ...
Definition hfx_types.F:2952
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_method_ofgpw
integer, parameter, public do_method_ofgpw
Definition input_constants.F:251
input_constants::xc_vdw_fun_none
integer, parameter, public xc_vdw_fun_none
Definition input_constants.F:594
input_constants::dispersion_d3
integer, parameter, public dispersion_d3
Definition input_constants.F:1208
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:251
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:251
input_constants::vdw_pairpot_dftd3
integer, parameter, public vdw_pairpot_dftd3
Definition input_constants.F:597
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:251
input_constants::wfi_linear_wf_method_nr
integer, parameter, public wfi_linear_wf_method_nr
Definition input_constants.F:240
input_constants::wfi_linear_ps_method_nr
integer, parameter, public wfi_linear_ps_method_nr
Definition input_constants.F:240
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:251
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:594
input_constants::vdw_pairpot_dftd4
integer, parameter, public vdw_pairpot_dftd4
Definition input_constants.F:597
input_constants::xtb_vdw_type_d3
integer, parameter, public xtb_vdw_type_d3
Definition input_constants.F:628
input_constants::wfi_use_guess_method_nr
integer, parameter, public wfi_use_guess_method_nr
Definition input_constants.F:240
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1153
input_constants::dispersion_d3bj
integer, parameter, public dispersion_d3bj
Definition input_constants.F:1208
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:251
input_constants::do_qmmm_swave
integer, parameter, public do_qmmm_swave
Definition input_constants.F:385
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:251
input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:251
input_constants::xtb_vdw_type_d4
integer, parameter, public xtb_vdw_type_d4
Definition input_constants.F:628
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:251
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:251
input_constants::rel_trans_atom
integer, parameter, public rel_trans_atom
Definition input_constants.F:612
input_constants::xtb_vdw_type_none
integer, parameter, public xtb_vdw_type_none
Definition input_constants.F:628
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:251
input_constants::do_method_dftb
integer, parameter, public do_method_dftb
Definition input_constants.F:251
input_constants::do_qmmm_gauss
integer, parameter, public do_qmmm_gauss
Definition input_constants.F:385
input_constants::wfi_ps_method_nr
integer, parameter, public wfi_ps_method_nr
Definition input_constants.F:240
input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:606
input_constants::general_roks
integer, parameter, public general_roks
Definition input_constants.F:784
input_constants::vdw_pairpot_dftd2
integer, parameter, public vdw_pairpot_dftd2
Definition input_constants.F:597
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:251
input_constants::dispersion_d2
integer, parameter, public dispersion_d2
Definition input_constants.F:1208
input_constants::wfi_aspc_nr
integer, parameter, public wfi_aspc_nr
Definition input_constants.F:240
input_constants::do_method_xtb
integer, parameter, public do_method_xtb
Definition input_constants.F:251
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:251
input_constants::xc_vdw_fun_pairpot
integer, parameter, public xc_vdw_fun_pairpot
Definition input_constants.F:594
input_constants::do_et_ddapc
integer, parameter, public do_et_ddapc
Definition input_constants.F:45
input_constants::vdw_pairpot_dftd3bj
integer, parameter, public vdw_pairpot_dftd3bj
Definition input_constants.F:597
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition input_constants.F:251
input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:251
input_constants::hden_atomic
integer, parameter, public hden_atomic
Definition input_constants.F:1162
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kg_environment
Routines for a Kim-Gordon-like partitioning into molecular subunits.
Definition kg_environment.F:14
kg_environment::kg_env_create
subroutine, public kg_env_create(qs_env, kg_env, qs_kind_set, input)
Allocates and intitializes kg_env.
Definition kg_environment.F:95
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::kpoint_initialize_mos
subroutine, public kpoint_initialize_mos(kpoint, mos, added_mos, for_aux_fit)
Initialize a set of MOs and density matrix for each kpoint (kpoint group)
Definition kpoint_methods.F:486
kpoint_methods::kpoint_initialize
subroutine, public kpoint_initialize(kpoint, particle_set, cell)
Generate the kpoints and initialize the kpoint environment.
Definition kpoint_methods.F:108
kpoint_methods::kpoint_env_initialize
subroutine, public kpoint_env_initialize(kpoint, para_env, blacs_env, with_aux_fit)
Initialize the kpoint environment.
Definition kpoint_methods.F:298
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::read_kpoint_section
subroutine, public read_kpoint_section(kpoint, kpoint_section, a_vec)
Read the kpoint input section.
Definition kpoint_types.F:544
kpoint_types::write_kpoint_info
subroutine, public write_kpoint_info(kpoint, dft_section)
Write information on the kpoints to output.
Definition kpoint_types.F:646
kpoint_types::kpoint_create
subroutine, public kpoint_create(kpoint)
Create a kpoint environment.
Definition kpoint_types.F:206
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:365
lri_environment_init
initializes the environment for lri lri : local resolution of the identity
Definition lri_environment_init.F:15
lri_environment_init::lri_env_init
subroutine, public lri_env_init(lri_env, lri_section)
initializes the lri env
Definition lri_environment_init.F:65
lri_environment_init::lri_env_basis
subroutine, public lri_env_basis(ri_type, qs_env, lri_env, qs_kind_set)
initializes the lri env
Definition lri_environment_init.F:126
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition lri_environment_types.F:18
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:130
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
molecule_kind_types
Define the molecule kind structure types and the corresponding functionality.
Definition molecule_kind_types.F:16
molecule_kind_types::write_molecule_kind_set
subroutine, public write_molecule_kind_set(molecule_kind_set, subsys_section)
Write a moleculeatomic kind set data set to the output unit.
Definition molecule_kind_types.F:966
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
mp2_setup
Types needed for MP2 calculations.
Definition mp2_setup.F:14
mp2_setup::read_mp2_section
subroutine, public read_mp2_section(input, mp2_env)
...
Definition mp2_setup.F:62
mp2_types
Types needed for MP2 calculations.
Definition mp2_types.F:14
mp2_types::mp2_env_create
subroutine, public mp2_env_create(mp2_env)
...
Definition mp2_types.F:471
multipole_types
Multipole structure: for multipole (fixed and induced) in FF based MD.
Definition multipole_types.F:12
multipole_types::do_multipole_none
integer, parameter, public do_multipole_none
Definition multipole_types.F:31
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::init_orbital_pointers
subroutine, public init_orbital_pointers(maxl)
Initialize or update the orbital pointers.
Definition orbital_pointers.F:253
orbital_transformation_matrices
Calculation of the spherical harmonics and the corresponding orbital transformation matrices.
Definition orbital_transformation_matrices.F:17
orbital_transformation_matrices::init_spherical_harmonics
subroutine, public init_spherical_harmonics(maxl, output_unit)
Initialize or update the orbital transformation matrices.
Definition orbital_transformation_matrices.F:255
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::write_qs_particle_coordinates
subroutine, public write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label)
Write the atomic coordinates to the output unit.
Definition particle_methods.F:546
particle_methods::write_structure_data
subroutine, public write_structure_data(particle_set, cell, input_section)
Write structure data requested by a separate structure data input section to the output unit....
Definition particle_methods.F:786
particle_methods::write_particle_distances
subroutine, public write_particle_distances(particle_set, cell, subsys_section)
Write the matrix of the particle distances to the output unit.
Definition particle_methods.F:606
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
qmmm_types_low
Definition qmmm_types_low.F:13
qs_basis_rotation_methods
Definition qs_basis_rotation_methods.F:9
qs_basis_rotation_methods::qs_basis_rotation
subroutine, public qs_basis_rotation(qs_env, kpoints)
Construct basis set rotation matrices.
Definition qs_basis_rotation_methods.F:49
qs_dftb_parameters
Definition qs_dftb_parameters.F:11
qs_dftb_parameters::qs_dftb_param_init
subroutine, public qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, subsys_section, para_env)
...
Definition qs_dftb_parameters.F:81
qs_dftb_types
Definition of the DFTB parameter types.
Definition qs_dftb_types.F:12
qs_dispersion_nonloc
Calculation of non local dispersion functionals Some routines adapted from: Copyright (C) 2001-2009 Q...
Definition qs_dispersion_nonloc.F:19
qs_dispersion_nonloc::qs_dispersion_nonloc_init
subroutine, public qs_dispersion_nonloc_init(dispersion_env, para_env)
...
Definition qs_dispersion_nonloc.F:67
qs_dispersion_pairpot
Calculation of dispersion using pair potentials.
Definition qs_dispersion_pairpot.F:12
qs_dispersion_pairpot::qs_dispersion_pairpot_init
subroutine, public qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
...
Definition qs_dispersion_pairpot.F:98
qs_dispersion_types
Definition of disperson types for DFT calculations.
Definition qs_dispersion_types.F:12
qs_dispersion_utils
Set disperson types for DFT calculations.
Definition qs_dispersion_utils.F:12
qs_dispersion_utils::qs_dispersion_env_set
subroutine, public qs_dispersion_env_set(dispersion_env, xc_section)
...
Definition qs_dispersion_utils.F:56
qs_dispersion_utils::qs_write_dispersion
subroutine, public qs_write_dispersion(qs_env, dispersion_env, ounit)
...
Definition qs_dispersion_utils.F:235
qs_energy_types
Definition qs_energy_types.F:14
qs_energy_types::allocate_qs_energy
subroutine, public allocate_qs_energy(qs_energy)
Allocate and/or initialise a Quickstep energy data structure.
Definition qs_energy_types.F:106
qs_environment_methods
qs_environment methods that use many other modules
Definition qs_environment_methods.F:15
qs_environment_methods::qs_env_setup
subroutine, public qs_env_setup(qs_env)
initializes various components of the qs_env, that need only atomic_kind_set, cell,...
Definition qs_environment_methods.F:83
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1065
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:518
qs_environment
Definition qs_environment.F:19
qs_environment::qs_init
subroutine, public qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, cell, cell_ref, qmmm, qmmm_env_qm, force_env_section, subsys_section, use_motion_section, silent)
Read the input and the database files for the setup of the QUICKSTEP environment.
Definition qs_environment.F:256
qs_force_types
Definition qs_force_types.F:13
qs_gcp_types
Definition of gCP types for DFT calculations.
Definition qs_gcp_types.F:12
qs_gcp_utils
Set disperson types for DFT calculations.
Definition qs_gcp_utils.F:12
qs_gcp_utils::qs_gcp_env_set
subroutine, public qs_gcp_env_set(gcp_env, xc_section)
...
Definition qs_gcp_utils.F:113
qs_gcp_utils::qs_gcp_init
subroutine, public qs_gcp_init(qs_env, gcp_env)
...
Definition qs_gcp_utils.F:161
qs_harris_types
Types needed for a for a Harris model calculation.
Definition qs_harris_types.F:14
qs_harris_types::harris_rhoin_init
subroutine, public harris_rhoin_init(rhoin, basis_type, qs_kind_set, atomic_kind_set, local_particles, nspin)
...
Definition qs_harris_types.F:123
qs_harris_utils
Harris method environment setup and handling.
Definition qs_harris_utils.F:14
qs_harris_utils::harris_write_input
subroutine, public harris_write_input(harris_env)
Print out the Harris method input section.
Definition qs_harris_utils.F:166
qs_harris_utils::harris_env_create
subroutine, public harris_env_create(qs_env, harris_env, harris_section)
Allocates and intitializes harris_env.
Definition qs_harris_utils.F:97
qs_interactions
Calculate the interaction radii for the operator matrix calculation.
Definition qs_interactions.F:17
qs_interactions::write_pgf_orb_radii
subroutine, public write_pgf_orb_radii(basis, atomic_kind_set, qs_kind_set, subsys_section)
Write the orbital basis function radii to the output unit.
Definition qs_interactions.F:658
qs_interactions::write_paw_radii
subroutine, public write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the one center projector.
Definition qs_interactions.F:942
qs_interactions::write_ppnl_radii
subroutine, public write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the projector functions of the Goedecker pseudopotential (GTH, non-local part) to ...
Definition qs_interactions.F:897
qs_interactions::init_se_nlradius
subroutine, public init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
...
Definition qs_interactions.F:500
qs_interactions::write_ppl_radii
subroutine, public write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the exponential functions of the Goedecker pseudopotential (GTH,...
Definition qs_interactions.F:848
qs_interactions::init_interaction_radii
subroutine, public init_interaction_radii(qs_control, qs_kind_set)
Initialize all the atomic kind radii for a given threshold value.
Definition qs_interactions.F:75
qs_interactions::write_core_charge_radii
subroutine, public write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the core charge distributions to the output unit.
Definition qs_interactions.F:603
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:454
qs_kind_types::init_gapw_nlcc
subroutine, public init_gapw_nlcc(qs_kind_set)
...
Definition qs_kind_types.F:1417
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:879
qs_kind_types::set_qs_kind
subroutine, public set_qs_kind(qs_kind, paw_atom, ghost, floating, hard_radius, hard0_radius, covalent_radius, vdw_radius, lmax_rho0, zeff, no_optimize, dispersion, u_minus_j, reltmat, dftb_parameter, xtb_parameter, elec_conf, pao_basis_size)
Set the components of an atomic kind data set.
Definition qs_kind_types.F:2841
qs_kind_types::write_qs_kind_set
subroutine, public write_qs_kind_set(qs_kind_set, subsys_section)
Write an atomic kind set data set to the output unit.
Definition qs_kind_types.F:3065
qs_kind_types::init_gapw_basis_set
subroutine, public init_gapw_basis_set(qs_kind_set, qs_control, force_env_section, modify_qs_control)
...
Definition qs_kind_types.F:1323
qs_kind_types::init_qs_kind_set
subroutine, public init_qs_kind_set(qs_kind_set)
Initialise an atomic kind set data set.
Definition qs_kind_types.F:1292
qs_kind_types::check_qs_kind_set
subroutine, public check_qs_kind_set(qs_kind_set, dft_control, subsys_section)
...
Definition qs_kind_types.F:2739
qs_kind_types::write_gto_basis_sets
subroutine, public write_gto_basis_sets(qs_kind_set, subsys_section)
Write all the GTO basis sets of an atomic kind set to the output unit (for the printing of the unnorm...
Definition qs_kind_types.F:3110
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:572
qs_ks_types::qs_ks_env_create
subroutine, public qs_ks_env_create(ks_env)
Allocates a new instance of ks_env.
Definition qs_ks_types.F:215
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::allocate_mo_set
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition qs_mo_types.F:206
qs_rho0_ggrid
Definition qs_rho0_ggrid.F:8
qs_rho0_ggrid::rho0_s_grid_create
subroutine, public rho0_s_grid_create(pw_env, rho0_mpole)
...
Definition qs_rho0_ggrid.F:276
qs_rho0_methods
Definition qs_rho0_methods.F:9
qs_rho0_methods::init_rho0
subroutine, public init_rho0(local_rho_set, qs_env, gapw_control, zcore)
...
Definition qs_rho0_methods.F:348
qs_rho0_types
Definition qs_rho0_types.F:8
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::init_rho_atom
subroutine, public init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:754
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_subsys_methods
Routines that work on qs_subsys_type.
Definition qs_subsys_methods.F:12
qs_subsys_methods::qs_subsys_create
subroutine, public qs_subsys_create(subsys, para_env, root_section, force_env_section, subsys_section, use_motion_section, cp_subsys, cell, cell_ref, elkind, silent)
Creates a qs_subsys. Optionally an existsing cp_subsys is used.
Definition qs_subsys_methods.F:73
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:134
qs_subsys_types::qs_subsys_set
subroutine, public qs_subsys_set(subsys, cp_subsys, local_particles, local_molecules, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:226
qs_wf_history_methods
Storage of past states of the qs_env. Methods to interpolate (or actually normally extrapolate) the n...
Definition qs_wf_history_methods.F:21
qs_wf_history_methods::wfi_create_for_kp
subroutine, public wfi_create_for_kp(wf_history)
...
Definition qs_wf_history_methods.F:379
qs_wf_history_methods::wfi_create
subroutine, public wfi_create(wf_history, interpolation_method_nr, extrapolation_order, has_unit_metric)
...
Definition qs_wf_history_methods.F:296
qs_wf_history_types
interpolate the wavefunctions to speed up the convergence when doing MD
Definition qs_wf_history_types.F:16
qs_wf_history_types::wfi_release
subroutine, public wfi_release(wf_history)
releases a wf_history of a wavefunction (see doc/ReferenceCounting.html)
Definition qs_wf_history_types.F:172
rel_control_types
parameters that control a relativistic calculation
Definition rel_control_types.F:15
rel_control_types::rel_c_create
subroutine, public rel_c_create(rel_control)
allocates and initializes an rel control object with the default values
Definition rel_control_types.F:75
rel_control_types::rel_c_read_parameters
subroutine, public rel_c_read_parameters(rel_control, dft_section)
reads the parameters of the relativistic section into the given rel_control
Definition rel_control_types.F:118
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
scf_control_types::scf_c_read_parameters
subroutine, public scf_c_read_parameters(scf_control, inp_section)
reads the parameters of the scf section into the given scf_control
Definition scf_control_types.F:313
scf_control_types::scf_c_write_parameters
subroutine, public scf_c_write_parameters(scf_control, dft_section)
writes out the scf parameters
Definition scf_control_types.F:544
scf_control_types::scf_c_create
subroutine, public scf_c_create(scf_control)
allocates and initializes an scf control object with the default values
Definition scf_control_types.F:158
semi_empirical_expns3_methods
Methods for handling the 1/R^3 residual integral part.
Definition semi_empirical_expns3_methods.F:12
semi_empirical_expns3_methods::semi_empirical_expns3_setup
subroutine, public semi_empirical_expns3_setup(qs_kind_set, se_control, method_id)
Setup the quantity necessary to handle the slowly convergent residual integral term 1/R^3.
Definition semi_empirical_expns3_methods.F:46
semi_empirical_int_arrays
Arrays of parameters used in the semi-empirical calculations \References Everywhere in this module TC...
Definition semi_empirical_int_arrays.F:17
semi_empirical_int_arrays::init_se_intd_array
subroutine, public init_se_intd_array()
Initialize all arrays used for the evaluation of the integrals.
Definition semi_empirical_int_arrays.F:142
semi_empirical_mpole_methods
Setup and Methods for semi-empirical multipole types.
Definition semi_empirical_mpole_methods.F:12
semi_empirical_mpole_methods::nddo_mpole_setup
subroutine, public nddo_mpole_setup(nddo_mpole, natom)
Setup NDDO multipole type.
Definition semi_empirical_mpole_methods.F:269
semi_empirical_mpole_types
Definition of the semi empirical multipole integral expansions types.
Definition semi_empirical_mpole_types.F:12
semi_empirical_store_int_types
Type to store integrals for semi-empirical calculations.
Definition semi_empirical_store_int_types.F:13
semi_empirical_store_int_types::semi_empirical_si_create
subroutine, public semi_empirical_si_create(store_int_env, se_section, compression)
Allocate semi-empirical store integrals type.
Definition semi_empirical_store_int_types.F:71
semi_empirical_types
Definition of the semi empirical parameter types.
Definition semi_empirical_types.F:12
semi_empirical_types::se_taper_create
subroutine, public se_taper_create(se_taper, integral_screening, do_ewald, taper_cou, range_cou, taper_exc, range_exc, taper_scr, range_scr, taper_lrc, range_lrc)
Creates the taper type used in SE calculations.
Definition semi_empirical_types.F:600
semi_empirical_utils
Working with the semi empirical parameter types.
Definition semi_empirical_utils.F:12
semi_empirical_utils::se_cutoff_compatible
subroutine, public se_cutoff_compatible(se_control, se_section, cell, output_unit)
Reset cutoffs trying to be somehow a bit smarter.
Definition semi_empirical_utils.F:56
tblite_interface
interface to tblite
Definition tblite_interface.F:14
tblite_interface::tb_set_calculator
subroutine, public tb_set_calculator(tb, typ)
...
Definition tblite_interface.F:223
tblite_interface::tb_init_ham
subroutine, public tb_init_ham(tb)
...
Definition tblite_interface.F:255
tblite_interface::tb_init_geometry
subroutine, public tb_init_geometry(qs_env, tb)
...
Definition tblite_interface.F:109
tblite_interface::tb_init_wf
subroutine, public tb_init_wf(tb, do_grad)
...
Definition tblite_interface.F:173
tblite_interface::tb_get_basis
subroutine, public tb_get_basis(tb, gto_basis_set, element_symbol, param, occ)
...
Definition tblite_interface.F:402
transport
routines for DFT+NEGF calculations (coupling with the quantum transport code OMEN)
Definition transport.F:19
transport::transport_env_create
subroutine, public transport_env_create(qs_env)
creates the transport environment
Definition transport.F:124
xtb_parameters
Read xTB parameters.
Definition xtb_parameters.F:12
xtb_parameters::xtb_parameters_set
subroutine, public xtb_parameters_set(param)
Read atom parameters for xTB Hamiltonian from input file.
Definition xtb_parameters.F:470
xtb_parameters::xtb_parameters_init
subroutine, public xtb_parameters_init(param, gfn_type, element_symbol, parameter_file_path, parameter_file_name, para_env)
...
Definition xtb_parameters.F:178
xtb_parameters::init_xtb_basis
subroutine, public init_xtb_basis(param, gto_basis_set, ngauss)
...
Definition xtb_parameters.F:544
xtb_potentials
xTB (repulsive) pair potentials Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov JCTC 1...
Definition xtb_potentials.F:15
xtb_potentials::xtb_pp_radius
subroutine, public xtb_pp_radius(qs_kind_set, ppradius, eps_pair, kfparam)
...
Definition xtb_potentials.F:356
xtb_types
Definition of the xTB parameter types.
Definition xtb_types.F:20
xtb_types::allocate_xtb_atom_param
subroutine, public allocate_xtb_atom_param(xtb_parameter)
...
Definition xtb_types.F:99
xtb_types::set_xtb_atom_param
subroutine, public set_xtb_atom_param(xtb_parameter, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, hen, zeta, xi, kappa0, alpg, electronegativity, occupation, chmax, en, kqat2, kcn, kq)
...
Definition xtb_types.F:299
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:586
cp_control_types::dftb_control_type
Definition cp_control_types.F:125
cp_control_types::gapw_control_type
Definition cp_control_types.F:242
cp_control_types::qs_control_type
Definition cp_control_types.F:374
cp_control_types::semi_empirical_control_type
Definition cp_control_types.F:217
cp_control_types::xtb_control_type
Definition cp_control_types.F:152
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_subsys_types::cp_subsys_type
represents a system: atoms, molecules, their pos,vel,...
Definition cp_subsys_types.F:89
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
ec_env_types::energy_correction_type
Contains information on the energy correction functional for KG.
Definition ec_env_types.F:55
ewald_environment_types::ewald_environment_type
to build arrays of pointers
Definition ewald_environment_types.F:56
ewald_pw_types::ewald_pw_type
Definition ewald_pw_types.F:63
exstates_types::excited_energy_type
Contains information on the excited states energy.
Definition exstates_types.F:54
fist_nonbond_env_types::fist_nonbond_env_type
Definition fist_nonbond_env_types.F:104
global_types::global_environment_type
contains the initially parsed file and the initial parallel environment
Definition global_types.F:66
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
lri_environment_types::lri_environment_type
Definition lri_environment_types.F:271
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:161
molecule_types::molecule_type
Definition molecule_types.F:110
mp2_types::mp2_type
Definition mp2_types.F:345
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
qmmm_types_low::qmmm_env_qm_type
...
Definition qmmm_types_low.F:195
qs_dftb_types::qs_dftb_pairpot_type
Definition qs_dftb_types.F:47
qs_dispersion_types::qs_dispersion_type
Definition qs_dispersion_types.F:33
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:219
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_gcp_types::qs_gcp_type
Definition qs_gcp_types.F:38
qs_harris_types::harris_type
Contains information on the Harris method.
Definition qs_harris_types.F:63
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:136
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:43
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_rho0_types::rho0_mpole_type
Definition qs_rho0_types.F:52
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56
qs_wf_history_types::qs_wf_history_type
keeps track of the previous wavefunctions and can extrapolate them for the next step of md
Definition qs_wf_history_types.F:98
rel_control_types::rel_control_type
contains the parameters needed by a relativistic calculation
Definition rel_control_types.F:55
scf_control_types::scf_control_type
Definition scf_control_types.F:124
semi_empirical_mpole_types::nddo_mpole_type
Global Multipolar NDDO information type.
Definition semi_empirical_mpole_types.F:54
semi_empirical_store_int_types::semi_empirical_si_type
Semi-empirical store integrals type.
Definition semi_empirical_store_int_types.F:43
semi_empirical_types::se_taper_type
Taper type use in semi-empirical calculations.
Definition semi_empirical_types.F:158