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qs_environment.F
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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: &
45 read_ddapc_section, read_dft_control, read_mgrid_section, read_qs_section, &
46 read_rixs_control, read_tddfpt2_control, write_admm_control, write_dft_control, &
47 write_qs_control
48 USE cp_ddapc_types, ONLY: cp_ddapc_ewald_create
49 USE cp_log_handling, ONLY: cp_get_default_logger,&
50 cp_logger_get_default_io_unit,&
51 cp_logger_type
52 USE cp_output_handling, ONLY: cp_p_file,&
53 cp_print_key_finished_output,&
54 cp_print_key_should_output,&
55 cp_print_key_unit_nr
56 USE cp_subsys_types, ONLY: cp_subsys_type
57 USE cp_symmetry, ONLY: write_symmetry
58 USE distribution_1d_types, ONLY: distribution_1d_release,&
59 distribution_1d_type
60 USE distribution_methods, ONLY: distribute_molecules_1d
61 USE ec_env_types, ONLY: energy_correction_type
62 USE ec_environment, ONLY: ec_env_create,&
63 ec_write_input
64 USE et_coupling_types, ONLY: et_coupling_create
65 USE ewald_environment_types, ONLY: ewald_env_create,&
66 ewald_env_get,&
67 ewald_env_set,&
68 ewald_environment_type,&
69 read_ewald_section,&
70 read_ewald_section_tb
71 USE ewald_pw_methods, ONLY: ewald_pw_grid_update
72 USE ewald_pw_types, ONLY: ewald_pw_create,&
73 ewald_pw_type
74 USE exstates_types, ONLY: excited_energy_type,&
75 exstate_create
76 USE external_potential_types, ONLY: get_potential,&
77 init_potential,&
78 set_potential
79 USE fist_nonbond_env_types, ONLY: fist_nonbond_env_create,&
80 fist_nonbond_env_type
81 USE gamma, ONLY: init_md_ftable
82 USE global_types, ONLY: global_environment_type
83 USE hartree_local_methods, ONLY: init_coulomb_local
84 USE header, ONLY: dftb_header,&
85 qs_header,&
86 se_header,&
87 tblite_header,&
88 xtb_header
89 USE hfx_types, ONLY: compare_hfx_sections,&
90 hfx_create
91 USE input_constants, ONLY: &
92 dispersion_d2, dispersion_d3, dispersion_d3bj, do_et_ddapc, do_method_am1, do_method_dftb, &
93 do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, do_method_mndo, &
94 do_method_mndod, do_method_ofgpw, do_method_pdg, do_method_pm3, do_method_pm6, &
95 do_method_pm6fm, do_method_pnnl, do_method_rigpw, do_method_rm1, do_method_xtb, &
96 do_qmmm_gauss, do_qmmm_swave, general_roks, hden_atomic, kg_tnadd_embed_ri, rel_none, &
97 rel_trans_atom, vdw_pairpot_dftd2, vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, &
98 vdw_pairpot_dftd4, wfi_aspc_nr, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, &
99 wfi_ps_method_nr, wfi_use_guess_method_nr, xc_vdw_fun_none, xc_vdw_fun_nonloc, &
100 xc_vdw_fun_pairpot, xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
101 USE input_section_types, ONLY: section_vals_get,&
102 section_vals_get_subs_vals,&
103 section_vals_type,&
104 section_vals_val_get
105 USE kg_environment, ONLY: kg_env_create
106 USE kinds, ONLY: default_string_length,&
107 dp
108 USE kpoint_methods, ONLY: kpoint_env_initialize,&
109 kpoint_initialize,&
110 kpoint_initialize_mos
111 USE kpoint_types, ONLY: get_kpoint_info,&
112 kpoint_create,&
113 kpoint_type,&
114 read_kpoint_section,&
115 write_kpoint_info
116 USE lri_environment_init, ONLY: lri_env_basis,&
117 lri_env_init
118 USE lri_environment_types, ONLY: lri_environment_type
119 USE machine, ONLY: m_flush
120 USE mathconstants, ONLY: pi
121 USE message_passing, ONLY: mp_para_env_type
122 USE molecule_kind_types, ONLY: molecule_kind_type,&
123 write_molecule_kind_set
124 USE molecule_types, ONLY: molecule_type
125 USE mp2_setup, ONLY: read_mp2_section
126 USE mp2_types, ONLY: mp2_env_create,&
127 mp2_type
128 USE multipole_types, ONLY: do_multipole_none
129 USE orbital_pointers, ONLY: init_orbital_pointers
130 USE orbital_transformation_matrices, ONLY: init_spherical_harmonics
131 USE particle_methods, ONLY: write_particle_distances,&
132 write_qs_particle_coordinates,&
133 write_structure_data
134 USE particle_types, ONLY: particle_type
135 USE pw_env_types, ONLY: pw_env_type
136 USE qmmm_types_low, ONLY: qmmm_env_qm_type
137 USE qs_basis_rotation_methods, ONLY: qs_basis_rotation
138 USE qs_dftb_parameters, ONLY: qs_dftb_param_init
139 USE qs_dftb_types, ONLY: qs_dftb_pairpot_type
140 USE qs_dispersion_nonloc, ONLY: qs_dispersion_nonloc_init
141 USE qs_dispersion_pairpot, ONLY: qs_dispersion_pairpot_init
142 USE qs_dispersion_types, ONLY: qs_dispersion_type
143 USE qs_dispersion_utils, ONLY: qs_dispersion_env_set,&
144 qs_write_dispersion
145 USE qs_energy_types, ONLY: allocate_qs_energy,&
146 qs_energy_type
147 USE qs_environment_methods, ONLY: qs_env_setup
148 USE qs_environment_types, ONLY: get_qs_env,&
149 qs_environment_type,&
150 set_qs_env
151 USE qs_force_types, ONLY: qs_force_type
152 USE qs_gcp_types, ONLY: qs_gcp_type
153 USE qs_gcp_utils, ONLY: qs_gcp_env_set,&
154 qs_gcp_init
155 USE qs_harris_types, ONLY: harris_rhoin_init,&
156 harris_type
157 USE qs_harris_utils, ONLY: harris_env_create,&
158 harris_write_input
159 USE qs_interactions, ONLY: init_interaction_radii,&
160 init_se_nlradius,&
161 write_core_charge_radii,&
162 write_paw_radii,&
163 write_pgf_orb_radii,&
164 write_ppl_radii,&
165 write_ppnl_radii
166 USE qs_kind_types, ONLY: &
167 check_qs_kind_set, get_qs_kind, get_qs_kind_set, init_cneo_basis_set, init_gapw_basis_set, &
168 init_gapw_nlcc, init_qs_kind_set, qs_kind_type, set_qs_kind, write_gto_basis_sets, &
169 write_qs_kind_set
170 USE qs_ks_types, ONLY: qs_ks_env_create,&
171 qs_ks_env_type,&
172 set_ks_env
173 USE qs_local_rho_types, ONLY: local_rho_type
174 USE qs_mo_types, ONLY: allocate_mo_set,&
175 mo_set_type
176 USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
177 USE qs_rho0_methods, ONLY: init_rho0
178 USE qs_rho0_types, ONLY: rho0_mpole_type
179 USE qs_rho_atom_methods, ONLY: init_rho_atom
180 USE qs_rho_atom_types, ONLY: rho_atom_type
181 USE qs_subsys_methods, ONLY: qs_subsys_create
182 USE qs_subsys_types, ONLY: qs_subsys_get,&
183 qs_subsys_set,&
184 qs_subsys_type
185 USE qs_wf_history_methods, ONLY: wfi_create,&
186 wfi_create_for_kp
187 USE qs_wf_history_types, ONLY: qs_wf_history_type,&
188 wfi_release
189 USE rel_control_types, ONLY: rel_c_create,&
190 rel_c_read_parameters,&
191 rel_control_type
192 USE scf_control_types, ONLY: scf_c_create,&
193 scf_c_read_parameters,&
194 scf_c_write_parameters,&
195 scf_control_type
196 USE semi_empirical_expns3_methods, ONLY: semi_empirical_expns3_setup
197 USE semi_empirical_int_arrays, ONLY: init_se_intd_array
198 USE semi_empirical_mpole_methods, ONLY: nddo_mpole_setup
199 USE semi_empirical_mpole_types, ONLY: nddo_mpole_type
200 USE semi_empirical_store_int_types, ONLY: semi_empirical_si_create,&
201 semi_empirical_si_type
202 USE semi_empirical_types, ONLY: se_taper_create,&
203 se_taper_type
204 USE semi_empirical_utils, ONLY: se_cutoff_compatible
205 USE tblite_interface, ONLY: tb_get_basis,&
206 tb_init_geometry,&
207 tb_init_wf,&
208 tb_set_calculator
209 USE transport, ONLY: transport_env_create
210 USE xtb_parameters, ONLY: init_xtb_basis,&
211 xtb_parameters_init,&
212 xtb_parameters_set
213 USE xtb_potentials, ONLY: xtb_pp_radius
214 USE xtb_types, ONLY: allocate_xtb_atom_param,&
215 set_xtb_atom_param
216#include "./base/base_uses.f90"
217
218 IMPLICIT NONE
219
220 PRIVATE
221
222 ! *** Global parameters ***
223 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment'
224
225 ! *** Public subroutines ***
226 PUBLIC :: qs_init
227
228CONTAINS
229
230! **************************************************************************************************
231!> \brief Read the input and the database files for the setup of the
232!> QUICKSTEP environment.
233!> \param qs_env ...
234!> \param para_env ...
235!> \param root_section ...
236!> \param globenv ...
237!> \param cp_subsys ...
238!> \param kpoint_env ...
239!> \param cell ...
240!> \param cell_ref ...
241!> \param qmmm ...
242!> \param qmmm_env_qm ...
243!> \param force_env_section ...
244!> \param subsys_section ...
245!> \param use_motion_section ...
246!> \param silent ...
247!> \author Creation (22.05.2000,MK)
248! **************************************************************************************************
249 SUBROUTINE qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, cell, cell_ref, &
250 qmmm, qmmm_env_qm, force_env_section, subsys_section, &
251 use_motion_section, silent)
252
253 TYPE(qs_environment_type), POINTER :: qs_env
254 TYPE(mp_para_env_type), POINTER :: para_env
255 TYPE(section_vals_type), OPTIONAL, POINTER :: root_section
256 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
257 TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
258 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoint_env
259 TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
260 LOGICAL, INTENT(IN), OPTIONAL :: qmmm
261 TYPE(qmmm_env_qm_type), OPTIONAL, POINTER :: qmmm_env_qm
262 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
263 LOGICAL, INTENT(IN) :: use_motion_section
264 LOGICAL, INTENT(IN), OPTIONAL :: silent
265
266 CHARACTER(LEN=default_string_length) :: basis_type
267 INTEGER :: ikind, method_id, nelectron_total, &
268 nkind, nkp_grid(3)
269 LOGICAL :: do_admm_rpa, do_ec_hfx, do_et, do_exx, do_hfx, do_kpoints, is_identical, is_semi, &
270 mp2_present, my_qmmm, qmmm_decoupl, same_except_frac, use_ref_cell
271 REAL(kind=dp), DIMENSION(:, :), POINTER :: rtmat
272 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
273 TYPE(cell_type), POINTER :: my_cell, my_cell_ref
274 TYPE(cp_blacs_env_type), POINTER :: blacs_env
275 TYPE(dft_control_type), POINTER :: dft_control
276 TYPE(distribution_1d_type), POINTER :: local_particles
277 TYPE(energy_correction_type), POINTER :: ec_env
278 TYPE(excited_energy_type), POINTER :: exstate_env
279 TYPE(harris_type), POINTER :: harris_env
280 TYPE(kpoint_type), POINTER :: kpoints
281 TYPE(lri_environment_type), POINTER :: lri_env
282 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
283 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
284 TYPE(qs_ks_env_type), POINTER :: ks_env
285 TYPE(qs_subsys_type), POINTER :: subsys
286 TYPE(qs_wf_history_type), POINTER :: wf_history
287 TYPE(rel_control_type), POINTER :: rel_control
288 TYPE(scf_control_type), POINTER :: scf_control
289 TYPE(section_vals_type), POINTER :: dft_section, ec_hfx_section, ec_section, &
290 et_coupling_section, hfx_section, kpoint_section, mp2_section, rpa_hfx_section, &
291 transport_section
292
293 NULLIFY (my_cell, my_cell_ref, atomic_kind_set, particle_set, &
294 qs_kind_set, kpoint_section, dft_section, ec_section, &
295 subsys, ks_env, dft_control, blacs_env)
296
297 CALL set_qs_env(qs_env, input=force_env_section)
298 IF (.NOT. ASSOCIATED(subsys_section)) THEN
299 subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
300 END IF
301
302 ! QMMM
303 my_qmmm = .false.
304 IF (PRESENT(qmmm)) my_qmmm = qmmm
305 qmmm_decoupl = .false.
306 IF (PRESENT(qmmm_env_qm)) THEN
307 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
308 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
309 ! For GAUSS/SWAVE methods there could be a DDAPC decoupling requested
310 qmmm_decoupl = my_qmmm .AND. qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole
311 END IF
312 qs_env%qmmm_env_qm => qmmm_env_qm
313 END IF
314 CALL set_qs_env(qs_env=qs_env, qmmm=my_qmmm)
315
316 ! Possibly initialize arrays for SE
317 CALL section_vals_val_get(force_env_section, "DFT%QS%METHOD", i_val=method_id)
318 SELECT CASE (method_id)
319 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
320 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
321 CALL init_se_intd_array()
322 is_semi = .true.
323 CASE (do_method_xtb, do_method_dftb)
324 is_semi = .true.
325 CASE DEFAULT
326 is_semi = .false.
327 END SELECT
328
329 ALLOCATE (subsys)
330 CALL qs_subsys_create(subsys, para_env, &
331 force_env_section=force_env_section, &
332 subsys_section=subsys_section, &
333 use_motion_section=use_motion_section, &
334 root_section=root_section, &
335 cp_subsys=cp_subsys, cell=cell, cell_ref=cell_ref, &
336 elkind=is_semi, silent=silent)
337
338 ALLOCATE (ks_env)
339 CALL qs_ks_env_create(ks_env)
340 CALL set_ks_env(ks_env, subsys=subsys)
341 CALL set_qs_env(qs_env, ks_env=ks_env)
342
343 CALL qs_subsys_get(subsys, &
344 cell=my_cell, &
345 cell_ref=my_cell_ref, &
346 use_ref_cell=use_ref_cell, &
347 atomic_kind_set=atomic_kind_set, &
348 qs_kind_set=qs_kind_set, &
349 particle_set=particle_set)
350
351 CALL set_ks_env(ks_env, para_env=para_env)
352 IF (PRESENT(globenv)) THEN
353 CALL cp_blacs_env_create(blacs_env, para_env, globenv%blacs_grid_layout, &
354 globenv%blacs_repeatable)
355 ELSE
356 CALL cp_blacs_env_create(blacs_env, para_env)
357 END IF
358 CALL set_ks_env(ks_env, blacs_env=blacs_env)
359 CALL cp_blacs_env_release(blacs_env)
360
361 ! *** Setup the grids for the G-space Interpolation if any
362 CALL cp_ddapc_ewald_create(qs_env%cp_ddapc_ewald, qmmm_decoupl, my_cell, &
363 force_env_section, subsys_section, para_env)
364
365 ! kpoints
366 IF (PRESENT(kpoint_env)) THEN
367 kpoints => kpoint_env
368 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
369 CALL kpoint_initialize(kpoints, particle_set, my_cell)
370 ELSE
371 NULLIFY (kpoints)
372 CALL kpoint_create(kpoints)
373 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
374 kpoint_section => section_vals_get_subs_vals(qs_env%input, "DFT%KPOINTS")
375 CALL read_kpoint_section(kpoints, kpoint_section, my_cell%hmat)
376 CALL kpoint_initialize(kpoints, particle_set, my_cell)
377 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
378 CALL write_kpoint_info(kpoints, dft_section)
379 END IF
380
381 CALL qs_init_subsys(qs_env, para_env, subsys, my_cell, my_cell_ref, use_ref_cell, &
382 subsys_section, silent=silent)
383
384 CALL get_qs_env(qs_env, dft_control=dft_control)
385 IF (method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
386 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
387 CALL lri_env_basis("LRI", qs_env, lri_env, qs_kind_set)
388 ELSE IF (method_id == do_method_rigpw) THEN
389 CALL cp_warn(__location__, "Experimental code: "// &
390 "RIGPW should only be used for testing.")
391 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
392 CALL lri_env_basis("RI", qs_env, lri_env, qs_kind_set)
393 END IF
394
395 IF (my_qmmm .AND. PRESENT(qmmm_env_qm) .AND. .NOT. dft_control%qs_control%commensurate_mgrids) THEN
396 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
397 CALL cp_abort(__location__, "QM/MM with coupling GAUSS or S-WAVE requires "// &
398 "keyword FORCE_EVAL/DFT/MGRID/COMMENSURATE to be enabled.")
399 END IF
400 END IF
401
402 ! more kpoint stuff
403 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints, blacs_env=blacs_env)
404 IF (do_kpoints) THEN
405 CALL kpoint_env_initialize(kpoints, para_env, blacs_env, with_aux_fit=dft_control%do_admm)
406 CALL kpoint_initialize_mos(kpoints, qs_env%mos)
407 CALL get_qs_env(qs_env=qs_env, wf_history=wf_history)
408 CALL wfi_create_for_kp(wf_history)
409 END IF
410 ! basis set symmetry rotations
411 IF (do_kpoints) THEN
412 CALL qs_basis_rotation(qs_env, kpoints)
413 END IF
414
415 do_hfx = .false.
416 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
417 CALL section_vals_get(hfx_section, explicit=do_hfx)
418 CALL get_qs_env(qs_env, dft_control=dft_control, scf_control=scf_control, nelectron_total=nelectron_total)
419 IF (do_hfx) THEN
420 ! Retrieve particle_set and atomic_kind_set (needed for both kinds of initialization)
421 nkp_grid = 1
422 IF (do_kpoints) CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid)
423 IF (dft_control%do_admm) THEN
424 basis_type = 'AUX_FIT'
425 ELSE
426 basis_type = 'ORB'
427 END IF
428 CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
429 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
430 nelectron_total=nelectron_total, nkp_grid=nkp_grid)
431 END IF
432
433 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
434 CALL section_vals_get(mp2_section, explicit=mp2_present)
435 IF (mp2_present) THEN
436 cpassert(ASSOCIATED(qs_env%mp2_env))
437 CALL read_mp2_section(qs_env%input, qs_env%mp2_env)
438 ! create the EXX section if necessary
439 do_exx = .false.
440 rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
441 CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
442 IF (do_exx) THEN
443
444 ! do_exx in call of hfx_create decides whether to go without ADMM (do_exx=.TRUE.) or with
445 ! ADMM (do_exx=.FALSE.)
446 CALL section_vals_val_get(mp2_section, "RI_RPA%ADMM", l_val=do_admm_rpa)
447
448 ! Reuse the HFX integrals from the qs_env if applicable
449 qs_env%mp2_env%ri_rpa%reuse_hfx = .true.
450 IF (.NOT. do_hfx) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
451 CALL compare_hfx_sections(hfx_section, rpa_hfx_section, is_identical, same_except_frac)
452 IF (.NOT. (is_identical .OR. same_except_frac)) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
453 IF (dft_control%do_admm .AND. .NOT. do_admm_rpa) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
454
455 IF (.NOT. qs_env%mp2_env%ri_rpa%reuse_hfx) THEN
456 IF (do_admm_rpa) THEN
457 basis_type = 'AUX_FIT'
458 ELSE
459 basis_type = 'ORB'
460 END IF
461 CALL hfx_create(qs_env%mp2_env%ri_rpa%x_data, para_env, rpa_hfx_section, atomic_kind_set, &
462 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
463 nelectron_total=nelectron_total)
464 ELSE
465 qs_env%mp2_env%ri_rpa%x_data => qs_env%x_data
466 END IF
467 END IF
468 END IF
469
470 IF (dft_control%qs_control%do_kg) THEN
471 CALL cite_reference(iannuzzi2006)
472 CALL kg_env_create(qs_env, qs_env%kg_env, qs_kind_set, qs_env%input)
473 END IF
474
475 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
476 CALL section_vals_val_get(dft_section, "EXCITED_STATES%_SECTION_PARAMETERS_", &
477 l_val=qs_env%excited_state)
478 NULLIFY (exstate_env)
479 CALL exstate_create(exstate_env, qs_env%excited_state, dft_section)
480 CALL set_qs_env(qs_env, exstate_env=exstate_env)
481
482 et_coupling_section => section_vals_get_subs_vals(qs_env%input, &
483 "PROPERTIES%ET_COUPLING")
484 CALL section_vals_get(et_coupling_section, explicit=do_et)
485 IF (do_et) CALL et_coupling_create(qs_env%et_coupling)
486
487 transport_section => section_vals_get_subs_vals(qs_env%input, "DFT%TRANSPORT")
488 CALL section_vals_get(transport_section, explicit=qs_env%do_transport)
489 IF (qs_env%do_transport) THEN
490 CALL transport_env_create(qs_env)
491 END IF
492
493 CALL get_qs_env(qs_env, harris_env=harris_env)
494 IF (qs_env%harris_method) THEN
495 ! initialize the Harris input density and potential integrals
496 CALL get_qs_env(qs_env, local_particles=local_particles)
497 CALL harris_rhoin_init(harris_env%rhoin, "RHOIN", qs_kind_set, atomic_kind_set, &
498 local_particles, dft_control%nspins)
499 ! Print information of the HARRIS section
500 CALL harris_write_input(harris_env)
501 END IF
502
503 NULLIFY (ec_env)
504 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
505 CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%_SECTION_PARAMETERS_", &
506 l_val=qs_env%energy_correction)
507 ec_section => section_vals_get_subs_vals(qs_env%input, "DFT%ENERGY_CORRECTION")
508 CALL ec_env_create(qs_env, ec_env, dft_section, ec_section)
509 CALL set_qs_env(qs_env, ec_env=ec_env)
510
511 IF (qs_env%energy_correction) THEN
512 ! Energy correction with Hartree-Fock exchange
513 ec_hfx_section => section_vals_get_subs_vals(ec_section, "XC%HF")
514 CALL section_vals_get(ec_hfx_section, explicit=do_ec_hfx)
515
516 IF (ec_env%do_ec_hfx) THEN
517
518 ! Hybrid functionals require same basis
519 IF (ec_env%basis_inconsistent) THEN
520 CALL cp_abort(__location__, &
521 "Energy correction methods with hybrid functionals: "// &
522 "correction and ground state need to use the same basis. "// &
523 "Checked by comparing basis set names only.")
524 END IF
525
526 ! Similar to RPA_HFX we can check if HFX integrals from the qs_env can be reused
527 IF (ec_env%do_ec_admm .AND. .NOT. dft_control%do_admm) THEN
528 CALL cp_abort(__location__, "Need an ADMM input section for ADMM EC to work")
529 END IF
530
531 ec_env%reuse_hfx = .true.
532 IF (.NOT. do_hfx) ec_env%reuse_hfx = .false.
533 CALL compare_hfx_sections(hfx_section, ec_hfx_section, is_identical, same_except_frac)
534 IF (.NOT. (is_identical .OR. same_except_frac)) ec_env%reuse_hfx = .false.
535 IF (dft_control%do_admm .AND. .NOT. ec_env%do_ec_admm) ec_env%reuse_hfx = .false.
536
537 IF (.NOT. ec_env%reuse_hfx) THEN
538 IF (ec_env%do_ec_admm) THEN
539 basis_type = 'AUX_FIT'
540 ELSE
541 basis_type = 'ORB'
542 END IF
543 CALL hfx_create(ec_env%x_data, para_env, ec_hfx_section, atomic_kind_set, &
544 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
545 nelectron_total=nelectron_total)
546 ELSE
547 ec_env%x_data => qs_env%x_data
548 END IF
549 END IF
550
551 ! Print information of the EC section
552 CALL ec_write_input(ec_env)
553
554 END IF
555
556 IF (dft_control%qs_control%do_almo_scf) THEN
557 CALL almo_scf_env_create(qs_env)
558 END IF
559
560 ! see if we have atomic relativistic corrections
561 CALL get_qs_env(qs_env, rel_control=rel_control)
562 IF (rel_control%rel_method /= rel_none) THEN
563 IF (rel_control%rel_transformation == rel_trans_atom) THEN
564 nkind = SIZE(atomic_kind_set)
565 DO ikind = 1, nkind
566 NULLIFY (rtmat)
567 CALL calculate_atomic_relkin(atomic_kind_set(ikind), qs_kind_set(ikind), rel_control, rtmat)
568 IF (ASSOCIATED(rtmat)) CALL set_qs_kind(qs_kind_set(ikind), reltmat=rtmat)
569 END DO
570 END IF
571 END IF
572
573 END SUBROUTINE qs_init
574
575! **************************************************************************************************
576!> \brief Initialize the qs environment (subsys)
577!> \param qs_env ...
578!> \param para_env ...
579!> \param subsys ...
580!> \param cell ...
581!> \param cell_ref ...
582!> \param use_ref_cell ...
583!> \param subsys_section ...
584!> \param silent ...
585!> \author Creation (22.05.2000,MK)
586! **************************************************************************************************
587 SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell, subsys_section, &
588 silent)
589
590 TYPE(qs_environment_type), POINTER :: qs_env
591 TYPE(mp_para_env_type), POINTER :: para_env
592 TYPE(qs_subsys_type), POINTER :: subsys
593 TYPE(cell_type), POINTER :: cell, cell_ref
594 LOGICAL, INTENT(in) :: use_ref_cell
595 TYPE(section_vals_type), POINTER :: subsys_section
596 LOGICAL, INTENT(in), OPTIONAL :: silent
597
598 CHARACTER(len=*), PARAMETER :: routinen = 'qs_init_subsys'
599
600 CHARACTER(len=2) :: element_symbol
601 INTEGER :: gfn_type, handle, ikind, ispin, iw, lmax_sphere, maxl, maxlgto, maxlgto_lri, &
602 maxlgto_nuc, maxlppl, maxlppnl, method_id, multiplicity, my_ival, n_ao, n_mo_add, natom, &
603 nelectron, ngauss, nkind, output_unit, sort_basis, tnadd_method
604 INTEGER, DIMENSION(2) :: n_mo, nelectron_spin
605 INTEGER, DIMENSION(5) :: occ
606 LOGICAL :: all_potential_present, be_silent, cneo_potential_present, do_kpoints, do_ri_hfx, &
607 do_ri_mp2, do_ri_rpa, do_ri_sos_mp2, do_rpa_ri_exx, do_wfc_im_time, e1terms, &
608 has_unit_metric, lribas, mp2_present, orb_gradient
609 REAL(kind=dp) :: alpha, ccore, ewald_rcut, fxx, maxocc, &
610 rcut, total_zeff_corr, verlet_skin, &
611 zeff_correction
612 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
613 TYPE(cp_logger_type), POINTER :: logger
614 TYPE(dft_control_type), POINTER :: dft_control
615 TYPE(dftb_control_type), POINTER :: dftb_control
616 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
617 TYPE(ewald_environment_type), POINTER :: ewald_env
618 TYPE(ewald_pw_type), POINTER :: ewald_pw
619 TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env
620 TYPE(gapw_control_type), POINTER :: gapw_control
621 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, &
622 rhoin_basis, ri_aux_basis_set, &
623 ri_hfx_basis, ri_xas_basis, &
624 tmp_basis_set
625 TYPE(harris_type), POINTER :: harris_env
626 TYPE(local_rho_type), POINTER :: local_rho_set
627 TYPE(lri_environment_type), POINTER :: lri_env
628 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
629 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
630 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
631 TYPE(mp2_type), POINTER :: mp2_env
632 TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole
633 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
634 TYPE(pw_env_type), POINTER :: pw_env
635 TYPE(qs_control_type), POINTER :: qs_control
636 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
637 POINTER :: dftb_potential
638 TYPE(qs_dispersion_type), POINTER :: dispersion_env
639 TYPE(qs_energy_type), POINTER :: energy
640 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
641 TYPE(qs_gcp_type), POINTER :: gcp_env
642 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
643 TYPE(qs_kind_type), POINTER :: qs_kind
644 TYPE(qs_ks_env_type), POINTER :: ks_env
645 TYPE(qs_wf_history_type), POINTER :: wf_history
646 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
647 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
648 TYPE(scf_control_type), POINTER :: scf_control
649 TYPE(se_taper_type), POINTER :: se_taper
650 TYPE(section_vals_type), POINTER :: dft_section, et_coupling_section, et_ddapc_section, &
651 ewald_section, harris_section, lri_section, mp2_section, nl_section, poisson_section, &
652 pp_section, print_section, qs_section, rixs_section, se_section, tddfpt_section, &
653 xc_section
654 TYPE(semi_empirical_control_type), POINTER :: se_control
655 TYPE(semi_empirical_si_type), POINTER :: se_store_int_env
656 TYPE(xtb_control_type), POINTER :: xtb_control
657
658 CALL timeset(routinen, handle)
659 NULLIFY (logger)
660 logger => cp_get_default_logger()
661 output_unit = cp_logger_get_default_io_unit(logger)
662
663 be_silent = .false.
664 IF (PRESENT(silent)) be_silent = silent
665
666 CALL cite_reference(cp2kqs2020)
667
668 ! Initialise the Quickstep environment
669 NULLIFY (mos, se_taper)
670 NULLIFY (dft_control)
671 NULLIFY (energy)
672 NULLIFY (force)
673 NULLIFY (local_molecules)
674 NULLIFY (local_particles)
675 NULLIFY (scf_control)
676 NULLIFY (dft_section)
677 NULLIFY (et_coupling_section)
678 NULLIFY (ks_env)
679 NULLIFY (mos_last_converged)
680 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
681 qs_section => section_vals_get_subs_vals(dft_section, "QS")
682 et_coupling_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%ET_COUPLING")
683 ! reimplemented TDDFPT
684 tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
685 rixs_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%RIXS")
686
687 CALL qs_subsys_get(subsys, particle_set=particle_set, &
688 qs_kind_set=qs_kind_set, &
689 atomic_kind_set=atomic_kind_set, &
690 molecule_set=molecule_set, &
691 molecule_kind_set=molecule_kind_set)
692
693 ! *** Read the input section with the DFT control parameters ***
694 CALL read_dft_control(dft_control, dft_section)
695
696 ! set periodicity flag
697 dft_control%qs_control%periodicity = sum(cell%perd)
698
699 ! Read the input section with the Quickstep control parameters
700 CALL read_qs_section(dft_control%qs_control, qs_section)
701
702 ! *** Print the Quickstep program banner (copyright and version number) ***
703 IF (.NOT. be_silent) THEN
704 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PROGRAM_BANNER", extension=".Log")
705 CALL section_vals_val_get(qs_section, "METHOD", i_val=method_id)
706 SELECT CASE (method_id)
707 CASE DEFAULT
708 CALL qs_header(iw)
709 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
710 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
711 CALL se_header(iw)
712 CASE (do_method_dftb)
713 CALL dftb_header(iw)
714 CASE (do_method_xtb)
715 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
716 CALL tblite_header(iw, dft_control%qs_control%xtb_control%tblite_method)
717 ELSE
718 gfn_type = dft_control%qs_control%xtb_control%gfn_type
719 CALL xtb_header(iw, gfn_type)
720 END IF
721 END SELECT
722 CALL cp_print_key_finished_output(iw, logger, dft_section, &
723 "PRINT%PROGRAM_BANNER")
724 END IF
725
726 IF (dft_control%do_sccs .AND. dft_control%qs_control%gapw) THEN
727 cpabort("SCCS is not yet implemented with GAPW")
728 END IF
729 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
730 IF (do_kpoints) THEN
731 ! reset some of the settings for wfn extrapolation for kpoints
732 SELECT CASE (dft_control%qs_control%wf_interpolation_method_nr)
733 CASE (wfi_linear_wf_method_nr, wfi_linear_ps_method_nr, wfi_ps_method_nr, wfi_aspc_nr)
734 dft_control%qs_control%wf_interpolation_method_nr = wfi_use_guess_method_nr
735 END SELECT
736 END IF
737
738 ! ******* check if any kind of electron transfer calculation has to be performed
739 CALL section_vals_val_get(et_coupling_section, "TYPE_OF_CONSTRAINT", i_val=my_ival)
740 dft_control%qs_control%et_coupling_calc = .false.
741 IF (my_ival == do_et_ddapc) THEN
742 et_ddapc_section => section_vals_get_subs_vals(et_coupling_section, "DDAPC_RESTRAINT_A")
743 dft_control%qs_control%et_coupling_calc = .true.
744 dft_control%qs_control%ddapc_restraint = .true.
745 CALL read_ddapc_section(dft_control%qs_control, ddapc_restraint_section=et_ddapc_section)
746 END IF
747
748 CALL read_mgrid_section(dft_control%qs_control, dft_section)
749
750 ! reimplemented TDDFPT
751 CALL read_tddfpt2_control(dft_control%tddfpt2_control, tddfpt_section, dft_control%qs_control)
752
753 ! rixs
754 CALL section_vals_get(rixs_section, explicit=qs_env%do_rixs)
755 IF (qs_env%do_rixs) THEN
756 CALL read_rixs_control(dft_control%rixs_control, rixs_section, dft_control%qs_control)
757 END IF
758
759 ! Create relativistic control section
760 block
761 TYPE(rel_control_type), POINTER :: rel_control
762 ALLOCATE (rel_control)
763 CALL rel_c_create(rel_control)
764 CALL rel_c_read_parameters(rel_control, dft_section)
765 CALL set_qs_env(qs_env, rel_control=rel_control)
766 END block
767
768 ! *** Read DFTB parameter files ***
769 IF (dft_control%qs_control%method_id == do_method_dftb) THEN
770 NULLIFY (ewald_env, ewald_pw, dftb_potential)
771 dftb_control => dft_control%qs_control%dftb_control
772 CALL qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, &
773 subsys_section=subsys_section, para_env=para_env)
774 CALL set_qs_env(qs_env, dftb_potential=dftb_potential)
775 ! check for Ewald
776 IF (dftb_control%do_ewald) THEN
777 ALLOCATE (ewald_env)
778 CALL ewald_env_create(ewald_env, para_env)
779 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
780 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
781 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
782 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
783 CALL get_qs_kind_set(qs_kind_set, basis_rcut=ewald_rcut)
784 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat)
785 ALLOCATE (ewald_pw)
786 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
787 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
788 END IF
789 ELSEIF (dft_control%qs_control%method_id == do_method_xtb) THEN
790 ! *** Read xTB parameter file ***
791 xtb_control => dft_control%qs_control%xtb_control
792 CALL get_qs_env(qs_env, nkind=nkind)
793 IF (xtb_control%do_tblite) THEN
794 ! put geometry to tblite
795 CALL tb_init_geometry(qs_env, qs_env%tb_tblite)
796 ! select tblite method
797 CALL tb_set_calculator(qs_env%tb_tblite, xtb_control%tblite_method)
798 !set up wave function
799 CALL tb_init_wf(qs_env%tb_tblite)
800 !get basis set
801 DO ikind = 1, nkind
802 qs_kind => qs_kind_set(ikind)
803 ! Setup proper xTB parameters
804 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
805 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
806 ! Set default parameters
807 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
808
809 NULLIFY (tmp_basis_set)
810 CALL tb_get_basis(qs_env%tb_tblite, tmp_basis_set, element_symbol, qs_kind%xtb_parameter, occ)
811 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
812 CALL set_xtb_atom_param(qs_kind%xtb_parameter, occupation=occ)
813
814 !setting the potential for the computation
815 zeff_correction = 0.0_dp
816 CALL init_potential(qs_kind%all_potential, itype="BARE", &
817 zeff=real(sum(occ), dp), zeff_correction=zeff_correction)
818 END DO
819 ELSE
820 NULLIFY (ewald_env, ewald_pw)
821 DO ikind = 1, nkind
822 qs_kind => qs_kind_set(ikind)
823 ! Setup proper xTB parameters
824 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
825 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
826 ! Set default parameters
827 gfn_type = dft_control%qs_control%xtb_control%gfn_type
828 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
829 CALL xtb_parameters_init(qs_kind%xtb_parameter, gfn_type, element_symbol, &
830 xtb_control%parameter_file_path, xtb_control%parameter_file_name, &
831 para_env)
832 ! set dependent parameters
833 CALL xtb_parameters_set(qs_kind%xtb_parameter)
834 ! Generate basis set
835 NULLIFY (tmp_basis_set)
836 IF (qs_kind%xtb_parameter%z == 1) THEN
837 ! special case hydrogen
838 ngauss = xtb_control%h_sto_ng
839 ELSE
840 ngauss = xtb_control%sto_ng
841 END IF
842 IF (qs_kind%xtb_parameter%defined) THEN
843 CALL init_xtb_basis(qs_kind%xtb_parameter, tmp_basis_set, ngauss)
844 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
845 ELSE
846 CALL set_qs_kind(qs_kind, ghost=.true.)
847 IF (ASSOCIATED(qs_kind%all_potential)) THEN
848 DEALLOCATE (qs_kind%all_potential%elec_conf)
849 DEALLOCATE (qs_kind%all_potential)
850 END IF
851 END IF
852 ! potential
853 IF (qs_kind%xtb_parameter%defined) THEN
854 zeff_correction = 0.0_dp
855 CALL init_potential(qs_kind%all_potential, itype="BARE", &
856 zeff=qs_kind%xtb_parameter%zeff, zeff_correction=zeff_correction)
857 CALL get_potential(qs_kind%all_potential, alpha_core_charge=alpha)
858 ccore = qs_kind%xtb_parameter%zeff*sqrt((alpha/pi)**3)
859 CALL set_potential(qs_kind%all_potential, ccore_charge=ccore)
860 qs_kind%xtb_parameter%zeff = qs_kind%xtb_parameter%zeff - zeff_correction
861 END IF
862 END DO
863 !
864 ! set repulsive potential range
865 !
866 ALLOCATE (xtb_control%rcpair(nkind, nkind))
867 CALL xtb_pp_radius(qs_kind_set, xtb_control%rcpair, xtb_control%eps_pair, xtb_control%kf)
868 ! check for Ewald
869 IF (xtb_control%do_ewald) THEN
870 ALLOCATE (ewald_env)
871 CALL ewald_env_create(ewald_env, para_env)
872 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
873 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
874 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
875 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
876 IF (gfn_type == 0) THEN
877 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
878 silent=silent, pset="EEQ")
879 ELSE
880 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
881 silent=silent)
882 END IF
883 ALLOCATE (ewald_pw)
884 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
885 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
886 END IF
887 END IF
888 END IF
889 ! lri or ri env initialization
890 lri_section => section_vals_get_subs_vals(qs_section, "LRIGPW")
891 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. &
892 dft_control%qs_control%lri_optbas .OR. &
893 dft_control%qs_control%method_id == do_method_rigpw) THEN
894 CALL lri_env_init(lri_env, lri_section)
895 CALL set_qs_env(qs_env, lri_env=lri_env)
896 END IF
897
898 ! *** Check basis and fill in missing parts ***
899 CALL check_qs_kind_set(qs_kind_set, dft_control, subsys_section=subsys_section)
900
901 ! *** Check that no all-electron potential is present if GPW or GAPW_XC
902 CALL get_qs_kind_set(qs_kind_set, all_potential_present=all_potential_present)
903 IF ((dft_control%qs_control%method_id == do_method_gpw) .OR. &
904 (dft_control%qs_control%method_id == do_method_gapw_xc) .OR. &
905 (dft_control%qs_control%method_id == do_method_ofgpw)) THEN
906 IF (all_potential_present) THEN
907 cpabort("All-electron calculations with GPW, GAPW_XC, and OFGPW are not implemented")
908 END IF
909 END IF
910
911 ! *** Check that no cneo potential is present if not GAPW
912 CALL get_qs_kind_set(qs_kind_set, cneo_potential_present=cneo_potential_present)
913 IF (cneo_potential_present .AND. &
914 dft_control%qs_control%method_id /= do_method_gapw) THEN
915 cpabort("CNEO calculations require GAPW method")
916 END IF
917
918 ! DFT+U
919 CALL get_qs_kind_set(qs_kind_set, dft_plus_u_atom_present=dft_control%dft_plus_u)
920
921 IF (dft_control%do_admm) THEN
922 ! Check if ADMM basis is available
923 CALL get_qs_env(qs_env, nkind=nkind)
924 DO ikind = 1, nkind
925 NULLIFY (aux_fit_basis)
926 qs_kind => qs_kind_set(ikind)
927 CALL get_qs_kind(qs_kind, basis_set=aux_fit_basis, basis_type="AUX_FIT")
928 IF (.NOT. (ASSOCIATED(aux_fit_basis))) THEN
929 ! AUX_FIT basis set is not available
930 cpabort("AUX_FIT basis set is not defined. ")
931 END IF
932 END DO
933 END IF
934
935 lribas = .false.
936 e1terms = .false.
937 IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
938 lribas = .true.
939 CALL get_qs_env(qs_env, lri_env=lri_env)
940 e1terms = lri_env%exact_1c_terms
941 END IF
942 IF (dft_control%qs_control%do_kg) THEN
943 CALL section_vals_val_get(dft_section, "KG_METHOD%TNADD_METHOD", i_val=tnadd_method)
944 IF (tnadd_method == kg_tnadd_embed_ri) lribas = .true.
945 END IF
946 IF (lribas) THEN
947 ! Check if LRI_AUX basis is available, auto-generate if needed
948 CALL get_qs_env(qs_env, nkind=nkind)
949 DO ikind = 1, nkind
950 NULLIFY (lri_aux_basis)
951 qs_kind => qs_kind_set(ikind)
952 CALL get_qs_kind(qs_kind, basis_set=lri_aux_basis, basis_type="LRI_AUX")
953 IF (.NOT. (ASSOCIATED(lri_aux_basis))) THEN
954 ! LRI_AUX basis set is not yet loaded
955 CALL cp_warn(__location__, "Automatic Generation of LRI_AUX basis. "// &
956 "This is experimental code.")
957 ! Generate a default basis
958 CALL create_lri_aux_basis_set(lri_aux_basis, qs_kind, dft_control%auto_basis_lri_aux, e1terms)
959 CALL add_basis_set_to_container(qs_kind%basis_sets, lri_aux_basis, "LRI_AUX")
960 END IF
961 END DO
962 END IF
963
964 CALL section_vals_val_get(qs_env%input, "DFT%XC%HF%RI%_SECTION_PARAMETERS_", l_val=do_ri_hfx)
965 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF%RI%_SECTION_PARAMETERS_", &
966 l_val=do_rpa_ri_exx)
967 IF (do_ri_hfx .OR. do_rpa_ri_exx) THEN
968 CALL get_qs_env(qs_env, nkind=nkind)
969 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
970 DO ikind = 1, nkind
971 NULLIFY (ri_hfx_basis)
972 qs_kind => qs_kind_set(ikind)
973 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_hfx_basis, &
974 basis_type="RI_HFX")
975 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
976 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
977 IF (dft_control%do_admm) THEN
978 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
979 basis_type="AUX_FIT", basis_sort=sort_basis)
980 ELSE
981 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
982 basis_sort=sort_basis)
983 END IF
984 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HFX")
985 END IF
986 END DO
987 END IF
988
989 IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
990 ! Check if RI_HXC basis is available, auto-generate if needed
991 CALL get_qs_env(qs_env, nkind=nkind)
992 DO ikind = 1, nkind
993 NULLIFY (ri_hfx_basis)
994 qs_kind => qs_kind_set(ikind)
995 CALL get_qs_kind(qs_kind, basis_set=ri_hfx_basis, basis_type="RI_HXC")
996 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
997 ! Generate a default basis
998 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hxc)
999 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HXC")
1000 END IF
1001 END DO
1002 END IF
1003
1004 ! Harris method
1005 NULLIFY (harris_env)
1006 CALL section_vals_val_get(dft_section, "HARRIS_METHOD%_SECTION_PARAMETERS_", &
1007 l_val=qs_env%harris_method)
1008 harris_section => section_vals_get_subs_vals(dft_section, "HARRIS_METHOD")
1009 CALL harris_env_create(qs_env, harris_env, harris_section)
1010 CALL set_qs_env(qs_env, harris_env=harris_env)
1011 !
1012 IF (qs_env%harris_method) THEN
1013 CALL get_qs_env(qs_env, nkind=nkind)
1014 ! Check if RI_HXC basis is available, auto-generate if needed
1015 DO ikind = 1, nkind
1016 NULLIFY (tmp_basis_set)
1017 qs_kind => qs_kind_set(ikind)
1018 CALL get_qs_kind(qs_kind, basis_set=rhoin_basis, basis_type="RHOIN")
1019 IF (.NOT. (ASSOCIATED(rhoin_basis))) THEN
1020 ! Generate a default basis
1021 CALL create_ri_aux_basis_set(tmp_basis_set, qs_kind, dft_control%auto_basis_ri_hxc)
1022 IF (qs_env%harris_env%density_source == hden_atomic) THEN
1023 CALL create_primitive_basis_set(tmp_basis_set, rhoin_basis, lmax=0)
1024 CALL deallocate_gto_basis_set(tmp_basis_set)
1025 ELSE
1026 rhoin_basis => tmp_basis_set
1027 END IF
1028 CALL add_basis_set_to_container(qs_kind%basis_sets, rhoin_basis, "RHOIN")
1029 END IF
1030 END DO
1031 END IF
1032
1033 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
1034 CALL section_vals_get(mp2_section, explicit=mp2_present)
1035 IF (mp2_present) THEN
1036
1037 ! basis should be sorted for imaginary time RPA/GW
1038 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
1039 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
1040 l_val=do_wfc_im_time)
1041
1042 IF (do_wfc_im_time .AND. sort_basis /= basis_sort_zet) THEN
1043 CALL cp_warn(__location__, &
1044 "Low-scaling RPA requires SORT_BASIS EXP keyword (in DFT input section) for good performance")
1045 END IF
1046
1047 ! Check if RI_AUX basis (for MP2/RPA) is given, auto-generate if not
1048 CALL mp2_env_create(qs_env%mp2_env)
1049 CALL get_qs_env(qs_env, mp2_env=mp2_env, nkind=nkind)
1050 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", l_val=do_ri_mp2)
1051 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", l_val=do_ri_sos_mp2)
1052 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", l_val=do_ri_rpa)
1053 IF (do_ri_mp2 .OR. do_ri_sos_mp2 .OR. do_ri_rpa) THEN
1054 DO ikind = 1, nkind
1055 NULLIFY (ri_aux_basis_set)
1056 qs_kind => qs_kind_set(ikind)
1057 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_aux_basis_set, &
1058 basis_type="RI_AUX")
1059 IF (.NOT. (ASSOCIATED(ri_aux_basis_set))) THEN
1060 ! RI_AUX basis set is not yet loaded
1061 ! Generate a default basis
1062 CALL create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, dft_control%auto_basis_ri_aux, basis_sort=sort_basis)
1063 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_aux_basis_set, "RI_AUX")
1064 ! Add a flag, which allows to check if the basis was generated
1065 ! when applying ERI_METHOD OS to mp2, ri-rpa, gw etc
1066 qs_env%mp2_env%ri_aux_auto_generated = .true.
1067 END IF
1068 END DO
1069 END IF
1070
1071 END IF
1072
1073 IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1074 ! Check if RI_XAS basis is given, auto-generate if not
1075 CALL get_qs_env(qs_env, nkind=nkind)
1076 DO ikind = 1, nkind
1077 NULLIFY (ri_xas_basis)
1078 qs_kind => qs_kind_set(ikind)
1079 CALL get_qs_kind(qs_kind, basis_set=ri_xas_basis, basis_type="RI_XAS")
1080 IF (.NOT. ASSOCIATED(ri_xas_basis)) THEN
1081 ! Generate a default basis
1082 CALL create_ri_aux_basis_set(ri_xas_basis, qs_kind, dft_control%auto_basis_ri_xas)
1083 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_xas_basis, "RI_XAS")
1084 END IF
1085 END DO
1086 END IF
1087
1088 ! *** Initialize the spherical harmonics and ***
1089 ! *** the orbital transformation matrices ***
1090 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto, maxlppl=maxlppl, maxlppnl=maxlppnl)
1091
1092 ! CNEO nuclear basis contributes to GAPW rho0
1093 IF (cneo_potential_present) THEN
1094 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_nuc, basis_type="NUC")
1095 maxlgto = max(maxlgto, maxlgto_nuc)
1096 END IF
1097 lmax_sphere = dft_control%qs_control%gapw_control%lmax_sphere
1098 IF (lmax_sphere .LT. 0) THEN
1099 lmax_sphere = 2*maxlgto
1100 dft_control%qs_control%gapw_control%lmax_sphere = lmax_sphere
1101 END IF
1102 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
1103 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="LRI_AUX")
1104 !take maxlgto from lri basis if larger (usually)
1105 maxlgto = max(maxlgto, maxlgto_lri)
1106 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1107 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_HXC")
1108 maxlgto = max(maxlgto, maxlgto_lri)
1109 END IF
1110 IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1111 !done as a precaution
1112 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_XAS")
1113 maxlgto = max(maxlgto, maxlgto_lri)
1114 END IF
1115 maxl = max(2*maxlgto, maxlppl, maxlppnl, lmax_sphere) + 1
1116
1117 CALL init_orbital_pointers(maxl)
1118
1119 CALL init_spherical_harmonics(maxl, 0)
1120
1121 ! *** Initialise the qs_kind_set ***
1122 CALL init_qs_kind_set(qs_kind_set)
1123
1124 ! *** Initialise GAPW soft basis and projectors
1125 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1126 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1127 qs_control => dft_control%qs_control
1128 CALL init_gapw_basis_set(qs_kind_set, qs_control, qs_env%input)
1129 END IF
1130
1131 ! *** Initialise CNEO nuclear soft basis
1132 IF (cneo_potential_present) THEN
1133 CALL init_cneo_basis_set(qs_kind_set, qs_control)
1134 END IF
1135
1136 ! *** Initialize the pretabulation for the calculation of the ***
1137 ! *** incomplete Gamma function F_n(t) after McMurchie-Davidson ***
1138 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1139 maxl = max(3*maxlgto + 1, 0)
1140 CALL init_md_ftable(maxl)
1141
1142 ! *** Initialize the atomic interaction radii ***
1143 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1144 !
1145 IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1146 IF (.NOT. dft_control%qs_control%xtb_control%do_tblite) THEN
1147 ! cutoff radius
1148 DO ikind = 1, nkind
1149 qs_kind => qs_kind_set(ikind)
1150 IF (qs_kind%xtb_parameter%defined) THEN
1151 CALL get_qs_kind(qs_kind, basis_set=tmp_basis_set)
1152 rcut = xtb_control%coulomb_sr_cut
1153 fxx = 2.0_dp*xtb_control%coulomb_sr_eps*qs_kind%xtb_parameter%eta**2
1154 fxx = 0.80_dp*(1.0_dp/fxx)**0.3333_dp
1155 rcut = min(rcut, xtb_control%coulomb_sr_cut)
1156 qs_kind%xtb_parameter%rcut = min(rcut, fxx)
1157 ELSE
1158 qs_kind%xtb_parameter%rcut = 0.0_dp
1159 END IF
1160 END DO
1161 END IF
1162 END IF
1163
1164 IF (.NOT. be_silent) THEN
1165 CALL write_pgf_orb_radii("orb", atomic_kind_set, qs_kind_set, subsys_section)
1166 CALL write_pgf_orb_radii("aux", atomic_kind_set, qs_kind_set, subsys_section)
1167 CALL write_pgf_orb_radii("lri", atomic_kind_set, qs_kind_set, subsys_section)
1168 CALL write_pgf_orb_radii("nuc", atomic_kind_set, qs_kind_set, subsys_section)
1169 CALL write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
1170 CALL write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1171 CALL write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1172 CALL write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
1173 END IF
1174
1175 ! *** Distribute molecules and atoms using the new data structures ***
1176 CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1177 particle_set=particle_set, &
1178 local_particles=local_particles, &
1179 molecule_kind_set=molecule_kind_set, &
1180 molecule_set=molecule_set, &
1181 local_molecules=local_molecules, &
1182 force_env_section=qs_env%input)
1183
1184 ! *** SCF parameters ***
1185 ALLOCATE (scf_control)
1186 ! set (non)-self consistency
1187 IF (dft_control%qs_control%dftb) THEN
1188 scf_control%non_selfconsistent = .NOT. dft_control%qs_control%dftb_control%self_consistent
1189 END IF
1190 IF (dft_control%qs_control%xtb) THEN
1191 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1192 scf_control%non_selfconsistent = .false.
1193 ELSE
1194 scf_control%non_selfconsistent = (dft_control%qs_control%xtb_control%gfn_type == 0)
1195 END IF
1196 END IF
1197 IF (qs_env%harris_method) THEN
1198 scf_control%non_selfconsistent = .true.
1199 END IF
1200 CALL scf_c_create(scf_control)
1201 CALL scf_c_read_parameters(scf_control, dft_section)
1202 ! *** Allocate the data structure for Quickstep energies ***
1203 CALL allocate_qs_energy(energy)
1204
1205 ! check for orthogonal basis
1206 has_unit_metric = .false.
1207 IF (dft_control%qs_control%semi_empirical) THEN
1208 IF (dft_control%qs_control%se_control%orthogonal_basis) has_unit_metric = .true.
1209 END IF
1210 IF (dft_control%qs_control%dftb) THEN
1211 IF (dft_control%qs_control%dftb_control%orthogonal_basis) has_unit_metric = .true.
1212 END IF
1213 CALL set_qs_env(qs_env, has_unit_metric=has_unit_metric)
1214
1215 ! *** Activate the interpolation ***
1216 CALL wfi_create(wf_history, &
1217 interpolation_method_nr= &
1218 dft_control%qs_control%wf_interpolation_method_nr, &
1219 extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
1220 has_unit_metric=has_unit_metric)
1221
1222 ! *** Set the current Quickstep environment ***
1223 CALL set_qs_env(qs_env=qs_env, &
1224 scf_control=scf_control, &
1225 wf_history=wf_history)
1226
1227 CALL qs_subsys_set(subsys, &
1228 cell_ref=cell_ref, &
1229 use_ref_cell=use_ref_cell, &
1230 energy=energy, &
1231 force=force)
1232
1233 CALL get_qs_env(qs_env, ks_env=ks_env)
1234 CALL set_ks_env(ks_env, dft_control=dft_control)
1235
1236 CALL qs_subsys_set(subsys, local_molecules=local_molecules, &
1237 local_particles=local_particles, cell=cell)
1238
1239 CALL distribution_1d_release(local_particles)
1240 CALL distribution_1d_release(local_molecules)
1241 CALL wfi_release(wf_history)
1242
1243 CALL get_qs_env(qs_env=qs_env, &
1244 atomic_kind_set=atomic_kind_set, &
1245 dft_control=dft_control, &
1246 scf_control=scf_control)
1247
1248 ! decide what conditions need mo_derivs
1249 ! right now, this only appears to be OT
1250 IF (dft_control%qs_control%do_ls_scf .OR. &
1251 dft_control%qs_control%do_almo_scf) THEN
1252 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1253 ELSE
1254 IF (scf_control%use_ot) THEN
1255 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.true.)
1256 ELSE
1257 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1258 END IF
1259 END IF
1260
1261 ! XXXXXXX this is backwards XXXXXXXX
1262 dft_control%smear = scf_control%smear%do_smear
1263
1264 ! Periodic efield needs equal occupation and orbital gradients
1265 IF (.NOT. (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb)) THEN
1266 IF (dft_control%apply_period_efield) THEN
1267 CALL get_qs_env(qs_env=qs_env, requires_mo_derivs=orb_gradient)
1268 IF (.NOT. orb_gradient) THEN
1269 CALL cp_abort(__location__, "Periodic Efield needs orbital gradient and direct optimization."// &
1270 " Use the OT optimization method.")
1271 END IF
1272 IF (dft_control%smear) THEN
1273 CALL cp_abort(__location__, "Periodic Efield needs equal occupation numbers."// &
1274 " Smearing option is not possible.")
1275 END IF
1276 END IF
1277 END IF
1278
1279 ! Initialize the GAPW local densities and potentials
1280 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1281 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1282 ! *** Allocate and initialize the set of atomic densities ***
1283 NULLIFY (rho_atom_set)
1284 gapw_control => dft_control%qs_control%gapw_control
1285 CALL init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
1286 CALL set_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
1287 IF (dft_control%qs_control%method_id /= do_method_gapw_xc) THEN
1288 CALL get_qs_env(qs_env=qs_env, local_rho_set=local_rho_set, natom=natom)
1289 ! *** Allocate and initialize the compensation density rho0 ***
1290 CALL init_rho0(local_rho_set, qs_env, gapw_control)
1291 ! *** Allocate and Initialize the local coulomb term ***
1292 CALL init_coulomb_local(qs_env%hartree_local, natom)
1293 END IF
1294 ! NLCC
1295 CALL init_gapw_nlcc(qs_kind_set)
1296 ELSE IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1297 ! allocate local ri environment
1298 ! nothing to do here?
1299 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1300 ! allocate ri environment
1301 ! nothing to do here?
1302 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1303 NULLIFY (se_store_int_env, se_nddo_mpole, se_nonbond_env)
1304 natom = SIZE(particle_set)
1305 se_section => section_vals_get_subs_vals(qs_section, "SE")
1306 se_control => dft_control%qs_control%se_control
1307
1308 ! Make the cutoff radii choice a bit smarter
1309 CALL se_cutoff_compatible(se_control, se_section, cell, output_unit)
1310
1311 SELECT CASE (dft_control%qs_control%method_id)
1312 CASE DEFAULT
1313 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1314 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1315 ! Neighbor lists have to be MAX(interaction range, orbital range)
1316 ! set new kind radius
1317 CALL init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
1318 END SELECT
1319 ! Initialize to zero the max multipole to treat in the EWALD scheme..
1320 se_control%max_multipole = do_multipole_none
1321 ! check for Ewald
1322 IF (se_control%do_ewald .OR. se_control%do_ewald_gks) THEN
1323 ALLOCATE (ewald_env)
1324 CALL ewald_env_create(ewald_env, para_env)
1325 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1326 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1327 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1328 print_section => section_vals_get_subs_vals(qs_env%input, &
1329 "PRINT%GRID_INFORMATION")
1330 CALL read_ewald_section(ewald_env, ewald_section)
1331 ! Create ewald grids
1332 ALLOCATE (ewald_pw)
1333 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, &
1334 print_section=print_section)
1335 ! Initialize ewald grids
1336 CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
1337 ! Setup the nonbond environment (real space part of Ewald)
1338 CALL ewald_env_get(ewald_env, rcut=ewald_rcut)
1339 ! Setup the maximum level of multipoles to be treated in the periodic SE scheme
1340 IF (se_control%do_ewald) THEN
1341 CALL ewald_env_get(ewald_env, max_multipole=se_control%max_multipole)
1342 END IF
1343 CALL section_vals_val_get(se_section, "NEIGHBOR_LISTS%VERLET_SKIN", &
1344 r_val=verlet_skin)
1345 ALLOCATE (se_nonbond_env)
1346 CALL fist_nonbond_env_create(se_nonbond_env, atomic_kind_set, do_nonbonded=.true., &
1347 do_electrostatics=.true., verlet_skin=verlet_skin, ewald_rcut=ewald_rcut, &
1348 ei_scale14=0.0_dp, vdw_scale14=0.0_dp, shift_cutoff=.false.)
1349 ! Create and Setup NDDO multipole environment
1350 CALL nddo_mpole_setup(se_nddo_mpole, natom)
1351 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw, &
1352 se_nonbond_env=se_nonbond_env, se_nddo_mpole=se_nddo_mpole)
1353 ! Handle the residual integral part 1/R^3
1354 CALL semi_empirical_expns3_setup(qs_kind_set, se_control, &
1355 dft_control%qs_control%method_id)
1356 END IF
1357 ! Taper function
1358 CALL se_taper_create(se_taper, se_control%integral_screening, se_control%do_ewald, &
1359 se_control%taper_cou, se_control%range_cou, &
1360 se_control%taper_exc, se_control%range_exc, &
1361 se_control%taper_scr, se_control%range_scr, &
1362 se_control%taper_lrc, se_control%range_lrc)
1363 CALL set_qs_env(qs_env, se_taper=se_taper)
1364 ! Store integral environment
1365 CALL semi_empirical_si_create(se_store_int_env, se_section)
1366 CALL set_qs_env(qs_env, se_store_int_env=se_store_int_env)
1367 END IF
1368
1369 ! Initialize possible dispersion parameters
1370 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1371 dft_control%qs_control%method_id == do_method_gapw .OR. &
1372 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1373 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1374 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1375 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1376 ALLOCATE (dispersion_env)
1377 NULLIFY (xc_section)
1378 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1379 CALL qs_dispersion_env_set(dispersion_env, xc_section)
1380 IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
1381 NULLIFY (pp_section)
1382 pp_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%PAIR_POTENTIAL")
1383 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
1384 ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
1385 NULLIFY (nl_section)
1386 nl_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%NON_LOCAL")
1387 CALL qs_dispersion_nonloc_init(dispersion_env, para_env)
1388 END IF
1389 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1390 ELSE IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1391 ALLOCATE (dispersion_env)
1392 ! set general defaults
1393 dispersion_env%doabc = .false.
1394 dispersion_env%c9cnst = .false.
1395 dispersion_env%lrc = .false.
1396 dispersion_env%srb = .false.
1397 dispersion_env%verbose = .false.
1398 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1399 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1400 dispersion_env%d3_exclude_pair)
1401 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1402 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1403 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1404 IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3) THEN
1405 dispersion_env%type = xc_vdw_fun_pairpot
1406 dispersion_env%pp_type = vdw_pairpot_dftd3
1407 dispersion_env%eps_cn = dftb_control%epscn
1408 dispersion_env%s6 = dftb_control%sd3(1)
1409 dispersion_env%sr6 = dftb_control%sd3(2)
1410 dispersion_env%s8 = dftb_control%sd3(3)
1411 dispersion_env%domol = .false.
1412 dispersion_env%kgc8 = 0._dp
1413 dispersion_env%rc_disp = dftb_control%rcdisp
1414 dispersion_env%exp_pre = 0._dp
1415 dispersion_env%scaling = 0._dp
1416 dispersion_env%nd3_exclude_pair = 0
1417 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1418 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1419 ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3bj) THEN
1420 dispersion_env%type = xc_vdw_fun_pairpot
1421 dispersion_env%pp_type = vdw_pairpot_dftd3bj
1422 dispersion_env%eps_cn = dftb_control%epscn
1423 dispersion_env%s6 = dftb_control%sd3bj(1)
1424 dispersion_env%a1 = dftb_control%sd3bj(2)
1425 dispersion_env%s8 = dftb_control%sd3bj(3)
1426 dispersion_env%a2 = dftb_control%sd3bj(4)
1427 dispersion_env%domol = .false.
1428 dispersion_env%kgc8 = 0._dp
1429 dispersion_env%rc_disp = dftb_control%rcdisp
1430 dispersion_env%exp_pre = 0._dp
1431 dispersion_env%scaling = 0._dp
1432 dispersion_env%nd3_exclude_pair = 0
1433 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1434 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1435 ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d2) THEN
1436 dispersion_env%type = xc_vdw_fun_pairpot
1437 dispersion_env%pp_type = vdw_pairpot_dftd2
1438 dispersion_env%exp_pre = dftb_control%exp_pre
1439 dispersion_env%scaling = dftb_control%scaling
1440 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1441 dispersion_env%rc_disp = dftb_control%rcdisp
1442 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1443 ELSE
1444 dispersion_env%type = xc_vdw_fun_none
1445 END IF
1446 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1447 ELSE IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1448 IF (.NOT. (dft_control%qs_control%xtb_control%do_tblite)) THEN
1449 ALLOCATE (dispersion_env)
1450 ! set general defaults
1451 dispersion_env%doabc = .false.
1452 dispersion_env%c9cnst = .false.
1453 dispersion_env%lrc = .false.
1454 dispersion_env%srb = .false.
1455 dispersion_env%verbose = .false.
1456 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, &
1457 dispersion_env%r0ab, dispersion_env%rcov, &
1458 dispersion_env%r2r4, dispersion_env%cn, &
1459 dispersion_env%cnkind, dispersion_env%cnlist, &
1460 dispersion_env%d3_exclude_pair)
1461 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1462 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1463 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1464 dispersion_env%type = xc_vdw_fun_pairpot
1465 dispersion_env%eps_cn = xtb_control%epscn
1466 dispersion_env%s6 = xtb_control%s6
1467 dispersion_env%s8 = xtb_control%s8
1468 dispersion_env%a1 = xtb_control%a1
1469 dispersion_env%a2 = xtb_control%a2
1470 dispersion_env%domol = .false.
1471 dispersion_env%kgc8 = 0._dp
1472 dispersion_env%rc_disp = xtb_control%rcdisp
1473 dispersion_env%rc_d4 = xtb_control%rcdisp
1474 dispersion_env%exp_pre = 0._dp
1475 dispersion_env%scaling = 0._dp
1476 dispersion_env%nd3_exclude_pair = 0
1477 dispersion_env%parameter_file_name = xtb_control%dispersion_parameter_file
1478 !
1479 SELECT CASE (xtb_control%vdw_type)
1480 CASE (xtb_vdw_type_none, xtb_vdw_type_d3)
1481 dispersion_env%pp_type = vdw_pairpot_dftd3bj
1482 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1483 IF (xtb_control%vdw_type == xtb_vdw_type_none) dispersion_env%type = xc_vdw_fun_none
1484 CASE (xtb_vdw_type_d4)
1485 dispersion_env%pp_type = vdw_pairpot_dftd4
1486 dispersion_env%ref_functional = "none"
1487 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, &
1488 dispersion_env, para_env=para_env)
1489 dispersion_env%cnfun = 2
1490 CASE DEFAULT
1491 cpabort("vdw type")
1492 END SELECT
1493 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1494 END IF
1495 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1496 ALLOCATE (dispersion_env)
1497 ! set general defaults
1498 dispersion_env%doabc = .false.
1499 dispersion_env%c9cnst = .false.
1500 dispersion_env%lrc = .false.
1501 dispersion_env%srb = .false.
1502 dispersion_env%verbose = .false.
1503 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1504 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1505 dispersion_env%d3_exclude_pair)
1506 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1507 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1508 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1509 IF (se_control%dispersion) THEN
1510 dispersion_env%type = xc_vdw_fun_pairpot
1511 dispersion_env%pp_type = vdw_pairpot_dftd3
1512 dispersion_env%eps_cn = se_control%epscn
1513 dispersion_env%s6 = se_control%sd3(1)
1514 dispersion_env%sr6 = se_control%sd3(2)
1515 dispersion_env%s8 = se_control%sd3(3)
1516 dispersion_env%domol = .false.
1517 dispersion_env%kgc8 = 0._dp
1518 dispersion_env%rc_disp = se_control%rcdisp
1519 dispersion_env%exp_pre = 0._dp
1520 dispersion_env%scaling = 0._dp
1521 dispersion_env%nd3_exclude_pair = 0
1522 dispersion_env%parameter_file_name = se_control%dispersion_parameter_file
1523 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1524 ELSE
1525 dispersion_env%type = xc_vdw_fun_none
1526 END IF
1527 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1528 END IF
1529
1530 ! Initialize possible geomertical counterpoise correction potential
1531 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1532 dft_control%qs_control%method_id == do_method_gapw .OR. &
1533 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1534 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1535 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1536 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1537 ALLOCATE (gcp_env)
1538 NULLIFY (xc_section)
1539 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1540 CALL qs_gcp_env_set(gcp_env, xc_section)
1541 CALL qs_gcp_init(qs_env, gcp_env)
1542 CALL set_qs_env(qs_env, gcp_env=gcp_env)
1543 END IF
1544
1545 ! *** Allocate the MO data types ***
1546 CALL get_qs_kind_set(qs_kind_set, nsgf=n_ao, nelectron=nelectron)
1547
1548 ! the total number of electrons
1549 nelectron = nelectron - dft_control%charge
1550
1551 IF (dft_control%multiplicity == 0) THEN
1552 IF (modulo(nelectron, 2) == 0) THEN
1553 dft_control%multiplicity = 1
1554 ELSE
1555 dft_control%multiplicity = 2
1556 END IF
1557 END IF
1558
1559 multiplicity = dft_control%multiplicity
1560
1561 IF ((dft_control%nspins < 1) .OR. (dft_control%nspins > 2)) THEN
1562 cpabort("nspins should be 1 or 2 for the time being ...")
1563 END IF
1564
1565 IF ((modulo(nelectron, 2) /= 0) .AND. (dft_control%nspins == 1)) THEN
1566 IF (.NOT. dft_control%qs_control%ofgpw .AND. .NOT. dft_control%smear) THEN
1567 cpabort("Use the LSD option for an odd number of electrons")
1568 END IF
1569 END IF
1570
1571 ! The transition potential method to calculate XAS needs LSD
1572 IF (dft_control%do_xas_calculation) THEN
1573 IF (dft_control%nspins == 1) THEN
1574 cpabort("Use the LSD option for XAS with transition potential")
1575 END IF
1576 END IF
1577
1578 ! assigning the number of states per spin initial version, not yet very
1579 ! general. Should work for an even number of electrons and a single
1580 ! additional electron this set of options that requires full matrices,
1581 ! however, makes things a bit ugly right now.... we try to make a
1582 ! distinction between the number of electrons per spin and the number of
1583 ! MOs per spin this should allow the use of fractional occupations later
1584 ! on
1585 IF (dft_control%qs_control%ofgpw) THEN
1586
1587 IF (dft_control%nspins == 1) THEN
1588 maxocc = nelectron
1589 nelectron_spin(1) = nelectron
1590 nelectron_spin(2) = 0
1591 n_mo(1) = 1
1592 n_mo(2) = 0
1593 ELSE
1594 IF (modulo(nelectron + multiplicity - 1, 2) /= 0) THEN
1595 cpabort("LSD: try to use a different multiplicity")
1596 END IF
1597 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1598 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1599 IF (nelectron_spin(1) < 0) THEN
1600 cpabort("LSD: too few electrons for this multiplicity")
1601 END IF
1602 maxocc = maxval(nelectron_spin)
1603 n_mo(1) = min(nelectron_spin(1), 1)
1604 n_mo(2) = min(nelectron_spin(2), 1)
1605 END IF
1606
1607 ELSE
1608
1609 IF (dft_control%nspins == 1) THEN
1610 maxocc = 2.0_dp
1611 nelectron_spin(1) = nelectron
1612 nelectron_spin(2) = 0
1613 IF (modulo(nelectron, 2) == 0) THEN
1614 n_mo(1) = nelectron/2
1615 ELSE
1616 n_mo(1) = int(nelectron/2._dp) + 1
1617 END IF
1618 n_mo(2) = 0
1619 ELSE
1620 maxocc = 1.0_dp
1621
1622 ! The simplist spin distribution is written here. Special cases will
1623 ! need additional user input
1624 IF (modulo(nelectron + multiplicity - 1, 2) /= 0) THEN
1625 cpabort("LSD: try to use a different multiplicity")
1626 END IF
1627
1628 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1629 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1630
1631 IF (nelectron_spin(2) < 0) THEN
1632 cpabort("LSD: too few electrons for this multiplicity")
1633 END IF
1634
1635 n_mo(1) = nelectron_spin(1)
1636 n_mo(2) = nelectron_spin(2)
1637
1638 END IF
1639
1640 END IF
1641
1642 ! Read the total_zeff_corr here [SGh]
1643 CALL get_qs_kind_set(qs_kind_set, total_zeff_corr=total_zeff_corr)
1644 ! store it in qs_env
1645 qs_env%total_zeff_corr = total_zeff_corr
1646
1647 ! store the number of electrons once an for all
1648 CALL qs_subsys_set(subsys, &
1649 nelectron_total=nelectron, &
1650 nelectron_spin=nelectron_spin)
1651
1652 ! Check and set number of added (unoccupied) MOs
1653 IF (dft_control%nspins == 2) THEN
1654 IF (scf_control%added_mos(2) < 0) THEN
1655 n_mo_add = n_ao - n_mo(2) ! use all available MOs
1656 ELSEIF (scf_control%added_mos(2) > 0) THEN
1657 n_mo_add = scf_control%added_mos(2)
1658 ELSE
1659 n_mo_add = scf_control%added_mos(1)
1660 END IF
1661 IF (n_mo_add > n_ao - n_mo(2)) THEN
1662 cpwarn("More ADDED_MOs requested for beta spin than available.")
1663 END IF
1664 scf_control%added_mos(2) = min(n_mo_add, n_ao - n_mo(2))
1665 n_mo(2) = n_mo(2) + scf_control%added_mos(2)
1666 END IF
1667
1668 ! proceed alpha orbitals after the beta orbitals; this is essential to avoid
1669 ! reduction in the number of available unoccupied molecular orbitals.
1670 ! E.g. n_ao = 10, nelectrons = 10, multiplicity = 3 implies n_mo(1) = 6, n_mo(2) = 4;
1671 ! added_mos(1:2) = (6,undef) should increase the number of molecular orbitals as
1672 ! n_mo(1) = min(n_ao, n_mo(1) + added_mos(1)) = 10, n_mo(2) = 10.
1673 ! However, if we try to proceed alpha orbitals first, this leads us n_mo(1:2) = (10,8)
1674 ! due to the following assignment instruction above:
1675 ! IF (scf_control%added_mos(2) > 0) THEN ... ELSE; n_mo_add = scf_control%added_mos(1); END IF
1676 IF (scf_control%added_mos(1) < 0) THEN
1677 scf_control%added_mos(1) = n_ao - n_mo(1) ! use all available MOs
1678 ELSEIF (scf_control%added_mos(1) > n_ao - n_mo(1)) THEN
1679 CALL cp_warn(__location__, &
1680 "More added MOs requested than available. "// &
1681 "The full set of unoccupied MOs will be used. "// &
1682 "Use 'ADDED_MOS -1' to always use all available MOs "// &
1683 "and to get rid of this warning.")
1684 END IF
1685 scf_control%added_mos(1) = min(scf_control%added_mos(1), n_ao - n_mo(1))
1686 n_mo(1) = n_mo(1) + scf_control%added_mos(1)
1687
1688 IF (dft_control%nspins == 2) THEN
1689 IF (n_mo(2) > n_mo(1)) &
1690 CALL cp_warn(__location__, &
1691 "More beta than alpha MOs requested. "// &
1692 "The number of beta MOs will be reduced to the number alpha MOs.")
1693 n_mo(2) = min(n_mo(1), n_mo(2))
1694 cpassert(n_mo(1) >= nelectron_spin(1))
1695 cpassert(n_mo(2) >= nelectron_spin(2))
1696 END IF
1697
1698 ! kpoints
1699 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
1700 IF (do_kpoints .AND. dft_control%nspins == 2) THEN
1701 ! we need equal number of calculated states
1702 IF (n_mo(2) /= n_mo(1)) &
1703 CALL cp_warn(__location__, &
1704 "Kpoints: Different number of MOs requested. "// &
1705 "The number of beta MOs will be set to the number alpha MOs.")
1706 n_mo(2) = n_mo(1)
1707 cpassert(n_mo(1) >= nelectron_spin(1))
1708 cpassert(n_mo(2) >= nelectron_spin(2))
1709 END IF
1710
1711 ! Compatibility checks for smearing
1712 IF (scf_control%smear%do_smear) THEN
1713 IF (scf_control%added_mos(1) == 0) THEN
1714 cpabort("Extra MOs (ADDED_MOS) are required for smearing")
1715 END IF
1716 END IF
1717
1718 ! *** Some options require that all MOs are computed ... ***
1719 IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, &
1720 "PRINT%MO/CARTESIAN"), &
1721 cp_p_file) .OR. &
1722 (scf_control%level_shift /= 0.0_dp) .OR. &
1723 (scf_control%diagonalization%eps_jacobi /= 0.0_dp) .OR. &
1724 (dft_control%roks .AND. (.NOT. scf_control%use_ot))) THEN
1725 n_mo(:) = n_ao
1726 END IF
1727
1728 ! Compatibility checks for ROKS
1729 IF (dft_control%roks .AND. (.NOT. scf_control%use_ot)) THEN
1730 IF (scf_control%roks_scheme == general_roks) THEN
1731 cpwarn("General ROKS scheme is not yet tested!")
1732 END IF
1733 IF (scf_control%smear%do_smear) THEN
1734 CALL cp_abort(__location__, &
1735 "The options ROKS and SMEAR are not compatible. "// &
1736 "Try UKS instead of ROKS")
1737 END IF
1738 END IF
1739 IF (dft_control%low_spin_roks) THEN
1740 SELECT CASE (dft_control%qs_control%method_id)
1741 CASE DEFAULT
1742 CASE (do_method_xtb, do_method_dftb)
1743 CALL cp_abort(__location__, &
1744 "xTB/DFTB methods are not compatible with low spin ROKS.")
1745 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1746 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1747 CALL cp_abort(__location__, &
1748 "SE methods are not compatible with low spin ROKS.")
1749 END SELECT
1750 END IF
1751
1752 ! in principle the restricted calculation could be performed
1753 ! using just one set of MOs and special casing most of the code
1754 ! right now we'll just take care of what is effectively an additional constraint
1755 ! at as few places as possible, just duplicating the beta orbitals
1756 IF (dft_control%restricted .AND. (output_unit > 0)) THEN
1757 ! it is really not yet tested till the end ! Joost
1758 WRITE (output_unit, *) ""
1759 WRITE (output_unit, *) " **************************************"
1760 WRITE (output_unit, *) " restricted calculation cutting corners"
1761 WRITE (output_unit, *) " experimental feature, check code "
1762 WRITE (output_unit, *) " **************************************"
1763 END IF
1764
1765 ! no point in allocating these things here ?
1766 IF (dft_control%qs_control%do_ls_scf) THEN
1767 NULLIFY (mos)
1768 ELSE
1769 ALLOCATE (mos(dft_control%nspins))
1770 DO ispin = 1, dft_control%nspins
1771 CALL allocate_mo_set(mo_set=mos(ispin), &
1772 nao=n_ao, &
1773 nmo=n_mo(ispin), &
1774 nelectron=nelectron_spin(ispin), &
1775 n_el_f=real(nelectron_spin(ispin), dp), &
1776 maxocc=maxocc, &
1777 flexible_electron_count=dft_control%relax_multiplicity)
1778 END DO
1779 END IF
1780
1781 CALL set_qs_env(qs_env, mos=mos)
1782
1783 ! allocate mos when switch_surf_dip is triggered [SGh]
1784 IF (dft_control%switch_surf_dip) THEN
1785 ALLOCATE (mos_last_converged(dft_control%nspins))
1786 DO ispin = 1, dft_control%nspins
1787 CALL allocate_mo_set(mo_set=mos_last_converged(ispin), &
1788 nao=n_ao, &
1789 nmo=n_mo(ispin), &
1790 nelectron=nelectron_spin(ispin), &
1791 n_el_f=real(nelectron_spin(ispin), dp), &
1792 maxocc=maxocc, &
1793 flexible_electron_count=dft_control%relax_multiplicity)
1794 END DO
1795 CALL set_qs_env(qs_env, mos_last_converged=mos_last_converged)
1796 END IF
1797
1798 IF (.NOT. be_silent) THEN
1799 ! Print the DFT control parameters
1800 CALL write_dft_control(dft_control, dft_section)
1801
1802 ! Print the vdW control parameters
1803 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1804 dft_control%qs_control%method_id == do_method_gapw .OR. &
1805 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1806 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1807 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1808 dft_control%qs_control%method_id == do_method_dftb .OR. &
1809 (dft_control%qs_control%method_id == do_method_xtb .AND. &
1810 (.NOT. dft_control%qs_control%xtb_control%do_tblite)) .OR. &
1811 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1812 CALL get_qs_env(qs_env, dispersion_env=dispersion_env)
1813 CALL qs_write_dispersion(qs_env, dispersion_env)
1814 END IF
1815
1816 ! Print the Quickstep control parameters
1817 CALL write_qs_control(dft_control%qs_control, dft_section)
1818
1819 ! Print the ADMM control parameters
1820 IF (dft_control%do_admm) THEN
1821 CALL write_admm_control(dft_control%admm_control, dft_section)
1822 END IF
1823
1824 ! Print XES/XAS control parameters
1825 IF (dft_control%do_xas_calculation) THEN
1826 CALL cite_reference(iannuzzi2007)
1827 !CALL write_xas_control(dft_control%xas_control,dft_section)
1828 END IF
1829
1830 ! Print the unnormalized basis set information (input data)
1831 CALL write_gto_basis_sets(qs_kind_set, subsys_section)
1832
1833 ! Print the atomic kind set
1834 CALL write_qs_kind_set(qs_kind_set, subsys_section)
1835
1836 ! Print the molecule kind set
1837 CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
1838
1839 ! Print the total number of kinds, atoms, basis functions etc.
1840 CALL write_total_numbers(qs_kind_set, particle_set, qs_env%input)
1841
1842 ! Print the atomic coordinates
1843 CALL write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label="QUICKSTEP")
1844
1845 ! Print the interatomic distances
1846 CALL write_particle_distances(particle_set, cell, subsys_section)
1847
1848 ! Print the requested structure data
1849 CALL write_structure_data(particle_set, cell, subsys_section)
1850
1851 ! Print symmetry information
1852 CALL write_symmetry(particle_set, cell, subsys_section)
1853
1854 ! Print the SCF parameters
1855 IF ((.NOT. dft_control%qs_control%do_ls_scf) .AND. &
1856 (.NOT. dft_control%qs_control%do_almo_scf)) THEN
1857 CALL scf_c_write_parameters(scf_control, dft_section)
1858 END IF
1859 END IF
1860
1861 ! Sets up pw_env, qs_charges, mpools ...
1862 CALL qs_env_setup(qs_env)
1863
1864 ! Allocate and initialise rho0 soft on the global grid
1865 IF (dft_control%qs_control%method_id == do_method_gapw) THEN
1866 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole)
1867 CALL rho0_s_grid_create(pw_env, rho0_mpole)
1868 END IF
1869
1870 IF (output_unit > 0) CALL m_flush(output_unit)
1871 CALL timestop(handle)
1872
1873 END SUBROUTINE qs_init_subsys
1874
1875! **************************************************************************************************
1876!> \brief Write the total number of kinds, atoms, etc. to the logical unit
1877!> number lunit.
1878!> \param qs_kind_set ...
1879!> \param particle_set ...
1880!> \param force_env_section ...
1881!> \author Creation (06.10.2000)
1882! **************************************************************************************************
1883 SUBROUTINE write_total_numbers(qs_kind_set, particle_set, force_env_section)
1884
1885 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1886 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1887 TYPE(section_vals_type), POINTER :: force_env_section
1888
1889 INTEGER :: maxlgto, maxlppl, maxlppnl, natom, &
1890 natom_q, ncgf, nkind, nkind_q, npgf, &
1891 nset, nsgf, nshell, output_unit
1892 TYPE(cp_logger_type), POINTER :: logger
1893
1894 NULLIFY (logger)
1895 logger => cp_get_default_logger()
1896 output_unit = cp_print_key_unit_nr(logger, force_env_section, "PRINT%TOTAL_NUMBERS", &
1897 extension=".Log")
1898
1899 IF (output_unit > 0) THEN
1900 natom = SIZE(particle_set)
1901 nkind = SIZE(qs_kind_set)
1902
1903 CALL get_qs_kind_set(qs_kind_set, &
1904 maxlgto=maxlgto, &
1905 ncgf=ncgf, &
1906 npgf=npgf, &
1907 nset=nset, &
1908 nsgf=nsgf, &
1909 nshell=nshell, &
1910 maxlppl=maxlppl, &
1911 maxlppnl=maxlppnl)
1912
1913 WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
1914 "TOTAL NUMBERS AND MAXIMUM NUMBERS"
1915
1916 IF (nset + npgf + ncgf > 0) THEN
1917 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
1918 "Total number of", &
1919 "- Atomic kinds: ", nkind, &
1920 "- Atoms: ", natom, &
1921 "- Shell sets: ", nset, &
1922 "- Shells: ", nshell, &
1923 "- Primitive Cartesian functions: ", npgf, &
1924 "- Cartesian basis functions: ", ncgf, &
1925 "- Spherical basis functions: ", nsgf
1926 ELSE IF (nshell + nsgf > 0) THEN
1927 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
1928 "Total number of", &
1929 "- Atomic kinds: ", nkind, &
1930 "- Atoms: ", natom, &
1931 "- Shells: ", nshell, &
1932 "- Spherical basis functions: ", nsgf
1933 ELSE
1934 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
1935 "Total number of", &
1936 "- Atomic kinds: ", nkind, &
1937 "- Atoms: ", natom
1938 END IF
1939
1940 IF ((maxlppl > -1) .AND. (maxlppnl > -1)) THEN
1941 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
1942 "Maximum angular momentum of the", &
1943 "- Orbital basis functions: ", maxlgto, &
1944 "- Local part of the GTH pseudopotential: ", maxlppl, &
1945 "- Non-local part of the GTH pseudopotential: ", maxlppnl
1946 ELSEIF (maxlppl > -1) THEN
1947 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
1948 "Maximum angular momentum of the", &
1949 "- Orbital basis functions: ", maxlgto, &
1950 "- Local part of the GTH pseudopotential: ", maxlppl
1951 ELSE
1952 WRITE (unit=output_unit, fmt="(/,T3,A,T75,I6)") &
1953 "Maximum angular momentum of the orbital basis functions: ", maxlgto
1954 END IF
1955
1956 ! LRI_AUX BASIS
1957 CALL get_qs_kind_set(qs_kind_set, &
1958 maxlgto=maxlgto, &
1959 ncgf=ncgf, &
1960 npgf=npgf, &
1961 nset=nset, &
1962 nsgf=nsgf, &
1963 nshell=nshell, &
1964 basis_type="LRI_AUX")
1965 IF (nset + npgf + ncgf > 0) THEN
1966 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
1967 "LRI_AUX Basis: ", &
1968 "Total number of", &
1969 "- Shell sets: ", nset, &
1970 "- Shells: ", nshell, &
1971 "- Primitive Cartesian functions: ", npgf, &
1972 "- Cartesian basis functions: ", ncgf, &
1973 "- Spherical basis functions: ", nsgf
1974 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
1975 " Maximum angular momentum ", maxlgto
1976 END IF
1977
1978 ! RI_HXC BASIS
1979 CALL get_qs_kind_set(qs_kind_set, &
1980 maxlgto=maxlgto, &
1981 ncgf=ncgf, &
1982 npgf=npgf, &
1983 nset=nset, &
1984 nsgf=nsgf, &
1985 nshell=nshell, &
1986 basis_type="RI_HXC")
1987 IF (nset + npgf + ncgf > 0) THEN
1988 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
1989 "RI_HXC Basis: ", &
1990 "Total number of", &
1991 "- Shell sets: ", nset, &
1992 "- Shells: ", nshell, &
1993 "- Primitive Cartesian functions: ", npgf, &
1994 "- Cartesian basis functions: ", ncgf, &
1995 "- Spherical basis functions: ", nsgf
1996 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
1997 " Maximum angular momentum ", maxlgto
1998 END IF
1999
2000 ! AUX_FIT BASIS
2001 CALL get_qs_kind_set(qs_kind_set, &
2002 maxlgto=maxlgto, &
2003 ncgf=ncgf, &
2004 npgf=npgf, &
2005 nset=nset, &
2006 nsgf=nsgf, &
2007 nshell=nshell, &
2008 basis_type="AUX_FIT")
2009 IF (nset + npgf + ncgf > 0) THEN
2010 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2011 "AUX_FIT ADMM-Basis: ", &
2012 "Total number of", &
2013 "- Shell sets: ", nset, &
2014 "- Shells: ", nshell, &
2015 "- Primitive Cartesian functions: ", npgf, &
2016 "- Cartesian basis functions: ", ncgf, &
2017 "- Spherical basis functions: ", nsgf
2018 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2019 " Maximum angular momentum ", maxlgto
2020 END IF
2021
2022 ! NUCLEAR BASIS
2023 CALL get_qs_kind_set(qs_kind_set, &
2024 nkind_q=nkind_q, &
2025 natom_q=natom_q, &
2026 maxlgto=maxlgto, &
2027 ncgf=ncgf, &
2028 npgf=npgf, &
2029 nset=nset, &
2030 nsgf=nsgf, &
2031 nshell=nshell, &
2032 basis_type="NUC")
2033 IF (nset + npgf + ncgf > 0) THEN
2034 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2035 "Nuclear Basis: ", &
2036 "Total number of", &
2037 "- Quantum atomic kinds: ", nkind_q, &
2038 "- Quantum atoms: ", natom_q, &
2039 "- Shell sets: ", nset, &
2040 "- Shells: ", nshell, &
2041 "- Primitive Cartesian functions: ", npgf, &
2042 "- Cartesian basis functions: ", ncgf, &
2043 "- Spherical basis functions: ", nsgf
2044 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2045 " Maximum angular momentum ", maxlgto
2046 END IF
2047
2048 END IF
2049 CALL cp_print_key_finished_output(output_unit, logger, force_env_section, &
2050 "PRINT%TOTAL_NUMBERS")
2051
2052 END SUBROUTINE write_total_numbers
2053
2054END 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:158
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:2339
cp_control_utils::read_rixs_control
subroutine, public read_rixs_control(rixs_control, rixs_section, qs_control)
Reads the input and stores in the rixs_control_type.
Definition cp_control_utils.F:718
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:1650
cp_control_utils::read_dft_control
subroutine, public read_dft_control(dft_control, dft_section)
...
Definition cp_control_utils.F:110
cp_control_utils::read_qs_section
subroutine, public read_qs_section(qs_control, qs_section)
...
Definition cp_control_utils.F:828
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:2156
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:1877
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:2584
cp_control_utils::read_mgrid_section
subroutine, public read_mgrid_section(qs_control, dft_section)
...
Definition cp_control_utils.F:738
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:72
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:595
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:2957
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:1203
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:1148
input_constants::dispersion_d3bj
integer, parameter, public dispersion_d3bj
Definition input_constants.F:1203
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:1203
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:1157
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:131
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:960
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:99
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:107
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::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, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:526
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, rhoz_cneo_set, 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, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1098
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:252
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:671
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:981
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:936
qs_interactions::init_se_nlradius
subroutine, public init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
...
Definition qs_interactions.F:513
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:887
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:76
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:616
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, cneo_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:466
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, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:908
qs_kind_types::init_gapw_nlcc
subroutine, public init_gapw_nlcc(qs_kind_set)
...
Definition qs_kind_types.F:1483
qs_kind_types::init_cneo_basis_set
subroutine, public init_cneo_basis_set(qs_kind_set, qs_control)
...
Definition qs_kind_types.F:1569
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:3012
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:3257
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:1385
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:1354
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:2910
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:3302
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, sab_cneo, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:578
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:217
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:280
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:402
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:75
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:255
tblite_interface::tb_init_wf
subroutine, public tb_init_wf(tb)
initialize wavefunction ...
Definition tblite_interface.F:217
tblite_interface::tb_init_geometry
subroutine, public tb_init_geometry(qs_env, tb)
intialize geometry objects ...
Definition tblite_interface.F:110
tblite_interface::tb_get_basis
subroutine, public tb_get_basis(tb, gto_basis_set, element_symbol, param, occ)
...
Definition tblite_interface.F:446
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:598
cp_control_types::dftb_control_type
Definition cp_control_types.F:128
cp_control_types::gapw_control_type
Definition cp_control_types.F:245
cp_control_types::qs_control_type
Definition cp_control_types.F:376
cp_control_types::semi_empirical_control_type
Definition cp_control_types.F:220
cp_control_types::xtb_control_type
Definition cp_control_types.F:155
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:148
molecule_types::molecule_type
Definition molecule_types.F:159
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:34
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_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:177
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:45
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