(git:374b731)
Loading...
Searching...
No Matches
qs_environment.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 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 get_gto_basis_set,&
28 gto_basis_set_type
29 USE bibliography, ONLY: iannuzzi2006,&
30 iannuzzi2007,&
31 cite_reference,&
32 cp2kqs2020
33 USE cell_types, ONLY: cell_type
34 USE cp_blacs_env, ONLY: cp_blacs_env_create,&
35 cp_blacs_env_release,&
36 cp_blacs_env_type
37 USE cp_control_types, ONLY: dft_control_type,&
38 dftb_control_type,&
39 gapw_control_type,&
40 qs_control_type,&
41 semi_empirical_control_type,&
42 xtb_control_type
43 USE cp_control_utils, ONLY: &
44 read_ddapc_section, read_dft_control, read_mgrid_section, read_qs_section, &
45 read_tddfpt2_control, read_tddfpt_control, write_admm_control, write_dft_control, &
46 write_qs_control
47 USE cp_ddapc_types, ONLY: cp_ddapc_ewald_create
48 USE cp_log_handling, ONLY: cp_get_default_logger,&
49 cp_logger_get_default_io_unit,&
50 cp_logger_type
51 USE cp_output_handling, ONLY: cp_p_file,&
52 cp_print_key_finished_output,&
53 cp_print_key_should_output,&
54 cp_print_key_unit_nr
55 USE cp_subsys_types, ONLY: cp_subsys_type
56 USE cp_symmetry, ONLY: write_symmetry
57 USE distribution_1d_types, ONLY: distribution_1d_release,&
58 distribution_1d_type
59 USE distribution_methods, ONLY: distribute_molecules_1d
60 USE dm_ls_scf_create, ONLY: ls_scf_create
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 xtb_header
88 USE hfx_types, ONLY: compare_hfx_sections,&
89 hfx_create
90 USE input_constants, ONLY: &
91 dispersion_d2, dispersion_d3, dispersion_d3bj, do_et_ddapc, do_method_am1, do_method_dftb, &
92 do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, do_method_mndo, &
93 do_method_mndod, do_method_ofgpw, do_method_pdg, do_method_pm3, do_method_pm6, &
94 do_method_pm6fm, do_method_pnnl, do_method_rigpw, do_method_rm1, do_method_xtb, &
95 do_qmmm_gauss, do_qmmm_swave, general_roks, kg_tnadd_embed_ri, rel_none, rel_trans_atom, &
96 vdw_pairpot_dftd2, vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, wfi_aspc_nr, &
97 wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, wfi_ps_method_nr, &
98 wfi_use_guess_method_nr, xc_vdw_fun_none, xc_vdw_fun_nonloc, xc_vdw_fun_pairpot
99 USE input_section_types, ONLY: section_vals_get,&
100 section_vals_get_subs_vals,&
101 section_vals_type,&
102 section_vals_val_get
103 USE kg_environment, ONLY: kg_env_create
104 USE kinds, ONLY: default_string_length,&
105 dp
106 USE kpoint_methods, ONLY: kpoint_env_initialize,&
107 kpoint_initialize,&
108 kpoint_initialize_mos
109 USE kpoint_types, ONLY: get_kpoint_info,&
110 kpoint_create,&
111 kpoint_type,&
112 read_kpoint_section,&
113 write_kpoint_info
114 USE lri_environment_init, ONLY: lri_env_basis,&
115 lri_env_init
116 USE lri_environment_types, ONLY: lri_environment_type
117 USE machine, ONLY: m_flush
118 USE mathconstants, ONLY: pi
119 USE message_passing, ONLY: mp_para_env_type
120 USE molecule_kind_types, ONLY: molecule_kind_type,&
121 write_molecule_kind_set
122 USE molecule_types, ONLY: molecule_type
123 USE mp2_setup, ONLY: read_mp2_section
124 USE mp2_types, ONLY: mp2_env_create,&
125 mp2_type
126 USE multipole_types, ONLY: do_multipole_none
127 USE orbital_pointers, ONLY: init_orbital_pointers
128 USE orbital_transformation_matrices, ONLY: init_spherical_harmonics
129 USE particle_methods, ONLY: write_particle_distances,&
130 write_qs_particle_coordinates,&
131 write_structure_data
132 USE particle_types, ONLY: particle_type
133 USE pw_env_types, ONLY: pw_env_type
134 USE qmmm_types_low, ONLY: qmmm_env_qm_type
135 USE qs_dftb_parameters, ONLY: qs_dftb_param_init
136 USE qs_dftb_types, ONLY: qs_dftb_pairpot_type
137 USE qs_dispersion_nonloc, ONLY: qs_dispersion_nonloc_init
138 USE qs_dispersion_pairpot, ONLY: qs_dispersion_pairpot_init
139 USE qs_dispersion_types, ONLY: qs_dispersion_type
140 USE qs_dispersion_utils, ONLY: qs_dispersion_env_set,&
141 qs_write_dispersion
142 USE qs_energy_types, ONLY: allocate_qs_energy,&
143 qs_energy_type
144 USE qs_environment_methods, ONLY: qs_env_setup
145 USE qs_environment_types, ONLY: get_qs_env,&
146 qs_environment_type,&
147 set_qs_env
148 USE qs_force_types, ONLY: qs_force_type
149 USE qs_gcp_types, ONLY: qs_gcp_type
150 USE qs_gcp_utils, ONLY: qs_gcp_env_set,&
151 qs_gcp_init
152 USE qs_interactions, ONLY: init_interaction_radii,&
153 init_se_nlradius,&
154 write_core_charge_radii,&
155 write_paw_radii,&
156 write_pgf_orb_radii,&
157 write_ppl_radii,&
158 write_ppnl_radii
159 USE qs_kind_types, ONLY: &
160 check_qs_kind_set, get_qs_kind, get_qs_kind_set, init_gapw_basis_set, init_gapw_nlcc, &
161 init_qs_kind_set, qs_kind_type, set_qs_kind, write_gto_basis_sets, write_qs_kind_set
162 USE qs_ks_types, ONLY: qs_ks_env_create,&
163 qs_ks_env_type,&
164 set_ks_env
165 USE qs_local_rho_types, ONLY: local_rho_type
166 USE qs_mo_types, ONLY: allocate_mo_set,&
167 mo_set_type
168 USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
169 USE qs_rho0_methods, ONLY: init_rho0
170 USE qs_rho0_types, ONLY: rho0_mpole_type
171 USE qs_rho_atom_methods, ONLY: init_rho_atom
172 USE qs_rho_atom_types, ONLY: rho_atom_type
173 USE qs_subsys_methods, ONLY: qs_subsys_create
174 USE qs_subsys_types, ONLY: qs_subsys_get,&
175 qs_subsys_set,&
176 qs_subsys_type
177 USE qs_wf_history_methods, ONLY: wfi_create,&
178 wfi_create_for_kp
179 USE qs_wf_history_types, ONLY: qs_wf_history_type,&
180 wfi_release
181 USE rel_control_types, ONLY: rel_c_create,&
182 rel_c_read_parameters,&
183 rel_control_type
184 USE scf_control_types, ONLY: scf_c_create,&
185 scf_c_read_parameters,&
186 scf_c_write_parameters,&
187 scf_control_type
188 USE semi_empirical_expns3_methods, ONLY: semi_empirical_expns3_setup
189 USE semi_empirical_int_arrays, ONLY: init_se_intd_array
190 USE semi_empirical_mpole_methods, ONLY: nddo_mpole_setup
191 USE semi_empirical_mpole_types, ONLY: nddo_mpole_type
192 USE semi_empirical_store_int_types, ONLY: semi_empirical_si_create,&
193 semi_empirical_si_type
194 USE semi_empirical_types, ONLY: se_taper_create,&
195 se_taper_type
196 USE semi_empirical_utils, ONLY: se_cutoff_compatible
197 USE transport, ONLY: transport_env_create
198 USE xtb_parameters, ONLY: init_xtb_basis,&
199 xtb_parameters_init,&
200 xtb_parameters_read,&
201 xtb_parameters_set
202 USE xtb_types, ONLY: allocate_xtb_atom_param
203#include "./base/base_uses.f90"
204
205 IMPLICIT NONE
206
207 PRIVATE
208
209 ! *** Global parameters ***
210 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment'
211
212 ! *** Public subroutines ***
213 PUBLIC :: qs_init
214
215CONTAINS
216
217! **************************************************************************************************
218!> \brief Read the input and the database files for the setup of the
219!> QUICKSTEP environment.
220!> \param qs_env ...
221!> \param para_env ...
222!> \param root_section ...
223!> \param globenv ...
224!> \param cp_subsys ...
225!> \param kpoint_env ...
226!> \param cell ...
227!> \param cell_ref ...
228!> \param qmmm ...
229!> \param qmmm_env_qm ...
230!> \param force_env_section ...
231!> \param subsys_section ...
232!> \param use_motion_section ...
233!> \author Creation (22.05.2000,MK)
234! **************************************************************************************************
235 SUBROUTINE qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, cell, cell_ref, &
236 qmmm, qmmm_env_qm, force_env_section, subsys_section, use_motion_section)
237
238 TYPE(qs_environment_type), POINTER :: qs_env
239 TYPE(mp_para_env_type), POINTER :: para_env
240 TYPE(section_vals_type), OPTIONAL, POINTER :: root_section
241 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
242 TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
243 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoint_env
244 TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
245 LOGICAL, INTENT(IN), OPTIONAL :: qmmm
246 TYPE(qmmm_env_qm_type), OPTIONAL, POINTER :: qmmm_env_qm
247 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
248 LOGICAL, INTENT(IN) :: use_motion_section
249
250 CHARACTER(LEN=default_string_length) :: basis_type
251 INTEGER :: ikind, method_id, nelectron_total, &
252 nkind, nkp_grid(3)
253 LOGICAL :: do_admm_rpa, do_ec_hfx, do_et, do_exx, do_hfx, do_kpoints, is_identical, is_semi, &
254 mp2_present, my_qmmm, qmmm_decoupl, same_except_frac, silent, use_ref_cell
255 REAL(kind=dp), DIMENSION(:, :), POINTER :: rtmat
256 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
257 TYPE(cell_type), POINTER :: my_cell, my_cell_ref
258 TYPE(cp_blacs_env_type), POINTER :: blacs_env
259 TYPE(dft_control_type), POINTER :: dft_control
260 TYPE(energy_correction_type), POINTER :: ec_env
261 TYPE(excited_energy_type), POINTER :: exstate_env
262 TYPE(kpoint_type), POINTER :: kpoints
263 TYPE(lri_environment_type), POINTER :: lri_env
264 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
265 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
266 TYPE(qs_ks_env_type), POINTER :: ks_env
267 TYPE(qs_subsys_type), POINTER :: subsys
268 TYPE(qs_wf_history_type), POINTER :: wf_history
269 TYPE(rel_control_type), POINTER :: rel_control
270 TYPE(scf_control_type), POINTER :: scf_control
271 TYPE(section_vals_type), POINTER :: dft_section, ec_hfx_section, ec_section, &
272 et_coupling_section, hfx_section, kpoint_section, mp2_section, rpa_hfx_section, &
273 transport_section
274
275 NULLIFY (my_cell, my_cell_ref, atomic_kind_set, particle_set, &
276 qs_kind_set, kpoint_section, dft_section, ec_section, &
277 subsys, ks_env, dft_control, blacs_env)
278
279 CALL set_qs_env(qs_env, input=force_env_section)
280 IF (.NOT. ASSOCIATED(subsys_section)) THEN
281 subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
282 END IF
283
284 ! QMMM
285 my_qmmm = .false.
286 IF (PRESENT(qmmm)) my_qmmm = qmmm
287 qmmm_decoupl = .false.
288 IF (PRESENT(qmmm_env_qm)) THEN
289 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
290 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
291 ! For GAUSS/SWAVE methods there could be a DDAPC decoupling requested
292 qmmm_decoupl = my_qmmm .AND. qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole
293 END IF
294 qs_env%qmmm_env_qm => qmmm_env_qm
295 END IF
296 CALL set_qs_env(qs_env=qs_env, qmmm=my_qmmm)
297
298 ! Possibly initialize arrays for SE
299 CALL section_vals_val_get(force_env_section, "DFT%QS%METHOD", i_val=method_id)
300 SELECT CASE (method_id)
301 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
302 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
303 CALL init_se_intd_array()
304 is_semi = .true.
305 CASE (do_method_xtb, do_method_dftb)
306 is_semi = .true.
307 CASE DEFAULT
308 is_semi = .false.
309 END SELECT
310
311 ALLOCATE (subsys)
312 CALL qs_subsys_create(subsys, para_env, &
313 force_env_section=force_env_section, &
314 subsys_section=subsys_section, &
315 use_motion_section=use_motion_section, &
316 root_section=root_section, &
317 cp_subsys=cp_subsys, cell=cell, cell_ref=cell_ref, &
318 elkind=is_semi)
319
320 ALLOCATE (ks_env)
321 CALL qs_ks_env_create(ks_env)
322 CALL set_ks_env(ks_env, subsys=subsys)
323 CALL set_qs_env(qs_env, ks_env=ks_env)
324
325 CALL qs_subsys_get(subsys, &
326 cell=my_cell, &
327 cell_ref=my_cell_ref, &
328 use_ref_cell=use_ref_cell, &
329 atomic_kind_set=atomic_kind_set, &
330 qs_kind_set=qs_kind_set, &
331 particle_set=particle_set)
332
333 CALL set_ks_env(ks_env, para_env=para_env)
334 IF (PRESENT(globenv)) THEN
335 CALL cp_blacs_env_create(blacs_env, para_env, globenv%blacs_grid_layout, &
336 globenv%blacs_repeatable)
337 ELSE
338 CALL cp_blacs_env_create(blacs_env, para_env)
339 END IF
340 CALL set_ks_env(ks_env, blacs_env=blacs_env)
341 CALL cp_blacs_env_release(blacs_env)
342
343 ! *** Setup the grids for the G-space Interpolation if any
344 CALL cp_ddapc_ewald_create(qs_env%cp_ddapc_ewald, qmmm_decoupl, my_cell, &
345 force_env_section, subsys_section, para_env)
346
347 ! kpoints
348 IF (PRESENT(kpoint_env)) THEN
349 silent = .true.
350 kpoints => kpoint_env
351 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
352 CALL kpoint_initialize(kpoints, particle_set, my_cell)
353 ELSE
354 silent = .false.
355 NULLIFY (kpoints)
356 CALL kpoint_create(kpoints)
357 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
358 kpoint_section => section_vals_get_subs_vals(qs_env%input, "DFT%KPOINTS")
359 CALL read_kpoint_section(kpoints, kpoint_section, my_cell%hmat)
360 CALL kpoint_initialize(kpoints, particle_set, my_cell)
361 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
362 CALL write_kpoint_info(kpoints, dft_section)
363 END IF
364
365 CALL qs_init_subsys(qs_env, para_env, subsys, my_cell, my_cell_ref, use_ref_cell, &
366 subsys_section, silent=silent)
367
368 CALL get_qs_env(qs_env, dft_control=dft_control)
369 IF (method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
370 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
371 CALL lri_env_basis("LRI", qs_env, lri_env, qs_kind_set)
372 ELSE IF (method_id == do_method_rigpw) THEN
373 CALL cp_warn(__location__, "Experimental code: "// &
374 "RIGPW should only be used for testing.")
375 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
376 CALL lri_env_basis("RI", qs_env, lri_env, qs_kind_set)
377 END IF
378
379 IF (my_qmmm .AND. PRESENT(qmmm_env_qm) .AND. .NOT. dft_control%qs_control%commensurate_mgrids) THEN
380 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
381 CALL cp_abort(__location__, "QM/MM with coupling GAUSS or S-WAVE requires "// &
382 "keyword FORCE_EVAL/DFT/MGRID/COMMENSURATE to be enabled.")
383 END IF
384 END IF
385
386 ! more kpoint stuff
387 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints, blacs_env=blacs_env)
388 IF (do_kpoints) THEN
389 CALL kpoint_env_initialize(kpoints, para_env, blacs_env, with_aux_fit=dft_control%do_admm)
390 CALL kpoint_initialize_mos(kpoints, qs_env%mos)
391 CALL get_qs_env(qs_env=qs_env, wf_history=wf_history)
392 CALL wfi_create_for_kp(wf_history)
393 END IF
394
395 do_hfx = .false.
396 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
397 CALL section_vals_get(hfx_section, explicit=do_hfx)
398 CALL get_qs_env(qs_env, dft_control=dft_control, scf_control=scf_control, nelectron_total=nelectron_total)
399 IF (do_hfx) THEN
400 ! Retrieve particle_set and atomic_kind_set (needed for both kinds of initialization)
401 nkp_grid = 1
402 IF (do_kpoints) CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid)
403 IF (dft_control%do_admm) THEN
404 basis_type = 'AUX_FIT'
405 ELSE
406 basis_type = 'ORB'
407 END IF
408 CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
409 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
410 nelectron_total=nelectron_total, nkp_grid=nkp_grid)
411 END IF
412
413 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
414 CALL section_vals_get(mp2_section, explicit=mp2_present)
415 IF (mp2_present) THEN
416 cpassert(ASSOCIATED(qs_env%mp2_env))
417 CALL read_mp2_section(qs_env%input, qs_env%mp2_env)
418 ! create the EXX section if necessary
419 do_exx = .false.
420 rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
421 CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
422 IF (do_exx) THEN
423
424 ! do_exx in call of hfx_create decides whether to go without ADMM (do_exx=.TRUE.) or with
425 ! ADMM (do_exx=.FALSE.)
426 CALL section_vals_val_get(mp2_section, "RI_RPA%ADMM", l_val=do_admm_rpa)
427
428 ! Reuse the HFX integrals from the qs_env if applicable
429 qs_env%mp2_env%ri_rpa%reuse_hfx = .true.
430 IF (.NOT. do_hfx) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
431 CALL compare_hfx_sections(hfx_section, rpa_hfx_section, is_identical, same_except_frac)
432 IF (.NOT. (is_identical .OR. same_except_frac)) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
433 IF (dft_control%do_admm .AND. .NOT. do_admm_rpa) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
434
435 IF (.NOT. qs_env%mp2_env%ri_rpa%reuse_hfx) THEN
436 IF (do_admm_rpa) THEN
437 basis_type = 'AUX_FIT'
438 ELSE
439 basis_type = 'ORB'
440 END IF
441 CALL hfx_create(qs_env%mp2_env%ri_rpa%x_data, para_env, rpa_hfx_section, atomic_kind_set, &
442 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
443 nelectron_total=nelectron_total)
444 ELSE
445 qs_env%mp2_env%ri_rpa%x_data => qs_env%x_data
446 END IF
447 END IF
448 END IF
449
450 IF (dft_control%qs_control%do_kg) THEN
451 CALL cite_reference(iannuzzi2006)
452 CALL kg_env_create(qs_env, qs_env%kg_env, qs_kind_set, qs_env%input)
453 END IF
454
455 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
456 CALL section_vals_val_get(dft_section, "EXCITED_STATES%_SECTION_PARAMETERS_", &
457 l_val=qs_env%excited_state)
458 NULLIFY (exstate_env)
459 CALL exstate_create(exstate_env, qs_env%excited_state, dft_section)
460 CALL set_qs_env(qs_env, exstate_env=exstate_env)
461
462 et_coupling_section => section_vals_get_subs_vals(qs_env%input, &
463 "PROPERTIES%ET_COUPLING")
464 CALL section_vals_get(et_coupling_section, explicit=do_et)
465 IF (do_et) CALL et_coupling_create(qs_env%et_coupling)
466
467 transport_section => section_vals_get_subs_vals(qs_env%input, "DFT%TRANSPORT")
468 CALL section_vals_get(transport_section, explicit=qs_env%do_transport)
469 IF (qs_env%do_transport) THEN
470 CALL transport_env_create(qs_env)
471 END IF
472
473 IF (dft_control%qs_control%do_ls_scf) THEN
474 CALL ls_scf_create(qs_env)
475 END IF
476
477 NULLIFY (ec_env)
478 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
479 CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%_SECTION_PARAMETERS_", &
480 l_val=qs_env%energy_correction)
481 ec_section => section_vals_get_subs_vals(qs_env%input, "DFT%ENERGY_CORRECTION")
482 CALL ec_env_create(qs_env, ec_env, dft_section, ec_section)
483 CALL set_qs_env(qs_env, ec_env=ec_env)
484
485 IF (qs_env%energy_correction) THEN
486 ! Energy correction with Hartree-Fock exchange
487 ec_hfx_section => section_vals_get_subs_vals(ec_section, "XC%HF")
488 CALL section_vals_get(ec_hfx_section, explicit=do_ec_hfx)
489
490 IF (ec_env%do_ec_hfx) THEN
491
492 ! Hybrid functionals require same basis
493 IF (ec_env%basis_inconsistent) THEN
494 CALL cp_abort(__location__, &
495 "Energy correction methods with hybrid functionals: "// &
496 "correction and ground state need to use the same basis. "// &
497 "Checked by comparing basis set names only.")
498 END IF
499
500 ! Similar to RPA_HFX we can check if HFX integrals from the qs_env can be reused
501 IF (ec_env%do_ec_admm .AND. .NOT. dft_control%do_admm) THEN
502 CALL cp_abort(__location__, "Need an ADMM input section for ADMM EC to work")
503 END IF
504
505 ec_env%reuse_hfx = .true.
506 IF (.NOT. do_hfx) ec_env%reuse_hfx = .false.
507 CALL compare_hfx_sections(hfx_section, ec_hfx_section, is_identical, same_except_frac)
508 IF (.NOT. (is_identical .OR. same_except_frac)) ec_env%reuse_hfx = .false.
509 IF (dft_control%do_admm .AND. .NOT. ec_env%do_ec_admm) ec_env%reuse_hfx = .false.
510
511 IF (.NOT. ec_env%reuse_hfx) THEN
512 IF (ec_env%do_ec_admm) THEN
513 basis_type = 'AUX_FIT'
514 ELSE
515 basis_type = 'ORB'
516 END IF
517 CALL hfx_create(ec_env%x_data, para_env, ec_hfx_section, atomic_kind_set, &
518 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
519 nelectron_total=nelectron_total)
520 ELSE
521 ec_env%x_data => qs_env%x_data
522 END IF
523 END IF
524
525 ! Print information of the EC section
526 CALL ec_write_input(ec_env)
527
528 END IF
529
530 IF (dft_control%qs_control%do_almo_scf) THEN
531 CALL almo_scf_env_create(qs_env)
532 END IF
533
534 ! see if we have atomic relativistic corrections
535 CALL get_qs_env(qs_env, rel_control=rel_control)
536 IF (rel_control%rel_method /= rel_none) THEN
537 IF (rel_control%rel_transformation == rel_trans_atom) THEN
538 nkind = SIZE(atomic_kind_set)
539 DO ikind = 1, nkind
540 NULLIFY (rtmat)
541 CALL calculate_atomic_relkin(atomic_kind_set(ikind), qs_kind_set(ikind), rel_control, rtmat)
542 IF (ASSOCIATED(rtmat)) CALL set_qs_kind(qs_kind_set(ikind), reltmat=rtmat)
543 END DO
544 END IF
545 END IF
546
547 END SUBROUTINE qs_init
548
549! **************************************************************************************************
550!> \brief Initialize the qs environment (subsys)
551!> \param qs_env ...
552!> \param para_env ...
553!> \param subsys ...
554!> \param cell ...
555!> \param cell_ref ...
556!> \param use_ref_cell ...
557!> \param subsys_section ...
558!> \param silent ...
559!> \author Creation (22.05.2000,MK)
560! **************************************************************************************************
561 SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell, subsys_section, &
562 silent)
563
564 TYPE(qs_environment_type), POINTER :: qs_env
565 TYPE(mp_para_env_type), POINTER :: para_env
566 TYPE(qs_subsys_type), POINTER :: subsys
567 TYPE(cell_type), POINTER :: cell, cell_ref
568 LOGICAL, INTENT(in) :: use_ref_cell
569 TYPE(section_vals_type), POINTER :: subsys_section
570 LOGICAL, INTENT(in), OPTIONAL :: silent
571
572 CHARACTER(len=*), PARAMETER :: routinen = 'qs_init_subsys'
573
574 CHARACTER(len=2) :: element_symbol
575 INTEGER :: handle, ikind, ispin, iw, lmax_sphere, maxl, maxlgto, maxlgto_lri, maxlppl, &
576 maxlppnl, method_id, multiplicity, my_ival, n_ao, n_mo_add, natom, nelectron, ngauss, &
577 nkind, output_unit, sort_basis, tnadd_method
578 INTEGER, DIMENSION(2) :: n_mo, nelectron_spin
579 LOGICAL :: all_potential_present, be_silent, do_kpoints, do_ri_hfx, do_ri_mp2, do_ri_rpa, &
580 do_ri_sos_mp2, do_rpa_ri_exx, do_wfc_im_time, e1terms, has_unit_metric, lribas, &
581 mp2_present, orb_gradient
582 REAL(kind=dp) :: alpha, ccore, ewald_rcut, fxx, maxocc, &
583 rcut, total_zeff_corr, verlet_skin, &
584 zeff_correction
585 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
586 TYPE(cp_logger_type), POINTER :: logger
587 TYPE(dft_control_type), POINTER :: dft_control
588 TYPE(dftb_control_type), POINTER :: dftb_control
589 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
590 TYPE(ewald_environment_type), POINTER :: ewald_env
591 TYPE(ewald_pw_type), POINTER :: ewald_pw
592 TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env
593 TYPE(gapw_control_type), POINTER :: gapw_control
594 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, &
595 ri_aux_basis_set, ri_hfx_basis, &
596 ri_xas_basis, tmp_basis_set
597 TYPE(local_rho_type), POINTER :: local_rho_set
598 TYPE(lri_environment_type), POINTER :: lri_env
599 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
600 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
601 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
602 TYPE(mp2_type), POINTER :: mp2_env
603 TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole
604 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
605 TYPE(pw_env_type), POINTER :: pw_env
606 TYPE(qs_control_type), POINTER :: qs_control
607 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
608 POINTER :: dftb_potential
609 TYPE(qs_dispersion_type), POINTER :: dispersion_env
610 TYPE(qs_energy_type), POINTER :: energy
611 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
612 TYPE(qs_gcp_type), POINTER :: gcp_env
613 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
614 TYPE(qs_kind_type), POINTER :: qs_kind
615 TYPE(qs_ks_env_type), POINTER :: ks_env
616 TYPE(qs_wf_history_type), POINTER :: wf_history
617 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
618 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
619 TYPE(scf_control_type), POINTER :: scf_control
620 TYPE(se_taper_type), POINTER :: se_taper
621 TYPE(section_vals_type), POINTER :: dft_section, et_coupling_section, et_ddapc_section, &
622 ewald_section, lri_section, mp2_section, nl_section, poisson_section, pp_section, &
623 print_section, qs_section, se_section, tddfpt_section, xc_section, xtb_section
624 TYPE(semi_empirical_control_type), POINTER :: se_control
625 TYPE(semi_empirical_si_type), POINTER :: se_store_int_env
626 TYPE(xtb_control_type), POINTER :: xtb_control
627
628 CALL timeset(routinen, handle)
629 NULLIFY (logger)
630 logger => cp_get_default_logger()
631 output_unit = cp_logger_get_default_io_unit(logger)
632
633 be_silent = .false.
634 IF (PRESENT(silent)) be_silent = silent
635
636 CALL cite_reference(cp2kqs2020)
637
638 ! Initialise the Quickstep environment
639 NULLIFY (mos, se_taper)
640 NULLIFY (dft_control)
641 NULLIFY (energy)
642 NULLIFY (force)
643 NULLIFY (local_molecules)
644 NULLIFY (local_particles)
645 NULLIFY (scf_control)
646 NULLIFY (dft_section)
647 NULLIFY (et_coupling_section)
648 NULLIFY (ks_env)
649 NULLIFY (mos_last_converged)
650 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
651 qs_section => section_vals_get_subs_vals(dft_section, "QS")
652 et_coupling_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%ET_COUPLING")
653 ! reimplemented TDDFPT
654 tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
655
656 CALL qs_subsys_get(subsys, particle_set=particle_set, &
657 qs_kind_set=qs_kind_set, &
658 atomic_kind_set=atomic_kind_set, &
659 molecule_set=molecule_set, &
660 molecule_kind_set=molecule_kind_set)
661
662 ! *** Read the input section with the DFT control parameters ***
663 CALL read_dft_control(dft_control, dft_section)
664
665 ! original implementation of TDDFPT
666 IF (dft_control%do_tddfpt_calculation) THEN
667 CALL read_tddfpt_control(dft_control%tddfpt_control, dft_section)
668 END IF
669
670 ! *** Print the Quickstep program banner (copyright and version number) ***
671 IF (.NOT. be_silent) THEN
672 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PROGRAM_BANNER", extension=".Log")
673 CALL section_vals_val_get(qs_section, "METHOD", i_val=method_id)
674 SELECT CASE (method_id)
675 CASE DEFAULT
676 CALL qs_header(iw)
677 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
678 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
679 CALL se_header(iw)
680 CASE (do_method_dftb)
681 CALL dftb_header(iw)
682 CASE (do_method_xtb)
683 CALL xtb_header(iw)
684 END SELECT
685 CALL cp_print_key_finished_output(iw, logger, dft_section, &
686 "PRINT%PROGRAM_BANNER")
687 END IF
688
689 ! set periodicity flag
690 dft_control%qs_control%periodicity = sum(cell%perd)
691
692 ! Read the input section with the Quickstep control parameters
693 CALL read_qs_section(dft_control%qs_control, qs_section)
694 IF (dft_control%do_sccs .AND. dft_control%qs_control%gapw) THEN
695 cpabort("SCCS is not yet implemented with GAPW")
696 END IF
697 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
698 IF (do_kpoints) THEN
699 ! reset some of the settings for wfn extrapolation for kpoints
700 SELECT CASE (dft_control%qs_control%wf_interpolation_method_nr)
701 CASE (wfi_linear_wf_method_nr, wfi_linear_ps_method_nr, wfi_ps_method_nr, wfi_aspc_nr)
702 dft_control%qs_control%wf_interpolation_method_nr = wfi_use_guess_method_nr
703 END SELECT
704 END IF
705
706 ! ******* check if any kind of electron transfer calculation has to be performed
707 CALL section_vals_val_get(et_coupling_section, "TYPE_OF_CONSTRAINT", i_val=my_ival)
708 dft_control%qs_control%et_coupling_calc = .false.
709 IF (my_ival == do_et_ddapc) THEN
710 et_ddapc_section => section_vals_get_subs_vals(et_coupling_section, "DDAPC_RESTRAINT_A")
711 dft_control%qs_control%et_coupling_calc = .true.
712 dft_control%qs_control%ddapc_restraint = .true.
713 CALL read_ddapc_section(dft_control%qs_control, ddapc_restraint_section=et_ddapc_section)
714 END IF
715
716 CALL read_mgrid_section(dft_control%qs_control, dft_section)
717
718 ! reimplemented TDDFPT
719 CALL read_tddfpt2_control(dft_control%tddfpt2_control, tddfpt_section, dft_control%qs_control)
720
721 ! Create relativistic control section
722 block
723 TYPE(rel_control_type), POINTER :: rel_control
724 ALLOCATE (rel_control)
725 CALL rel_c_create(rel_control)
726 CALL rel_c_read_parameters(rel_control, dft_section)
727 CALL set_qs_env(qs_env, rel_control=rel_control)
728 END block
729
730 ! *** Read DFTB parameter files ***
731 IF (dft_control%qs_control%method_id == do_method_dftb) THEN
732 NULLIFY (ewald_env, ewald_pw, dftb_potential)
733 dftb_control => dft_control%qs_control%dftb_control
734 CALL qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, &
735 subsys_section=subsys_section, para_env=para_env)
736 CALL set_qs_env(qs_env, dftb_potential=dftb_potential)
737 ! check for Ewald
738 IF (dftb_control%do_ewald) THEN
739 ALLOCATE (ewald_env)
740 CALL ewald_env_create(ewald_env, para_env)
741 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
742 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
743 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
744 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
745 CALL get_qs_kind_set(qs_kind_set, basis_rcut=ewald_rcut)
746 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat)
747 ALLOCATE (ewald_pw)
748 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
749 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
750 END IF
751 ELSEIF (dft_control%qs_control%method_id == do_method_xtb) THEN
752 ! *** Read xTB parameter file ***
753 xtb_control => dft_control%qs_control%xtb_control
754 NULLIFY (ewald_env, ewald_pw)
755 CALL get_qs_env(qs_env, nkind=nkind)
756 DO ikind = 1, nkind
757 qs_kind => qs_kind_set(ikind)
758 ! Setup proper xTB parameters
759 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
760 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
761 ! Set default parameters
762 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
763 CALL xtb_parameters_init(qs_kind%xtb_parameter, element_symbol, &
764 xtb_control%parameter_file_path, xtb_control%parameter_file_name, &
765 para_env)
766 ! Read specific parameters from input
767 xtb_section => section_vals_get_subs_vals(qs_section, "xTB")
768 CALL xtb_parameters_read(qs_kind%xtb_parameter, element_symbol, xtb_section)
769 ! set dependent parameters
770 CALL xtb_parameters_set(qs_kind%xtb_parameter)
771 ! Generate basis set
772 NULLIFY (tmp_basis_set)
773 IF (qs_kind%xtb_parameter%z == 1) THEN
774 ! special case hydrogen
775 ngauss = xtb_control%h_sto_ng
776 ELSE
777 ngauss = xtb_control%sto_ng
778 END IF
779 IF (qs_kind%xtb_parameter%defined) THEN
780 CALL init_xtb_basis(qs_kind%xtb_parameter, tmp_basis_set, ngauss)
781 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
782 ELSE
783 CALL set_qs_kind(qs_kind, ghost=.true.)
784 IF (ASSOCIATED(qs_kind%all_potential)) THEN
785 DEALLOCATE (qs_kind%all_potential%elec_conf)
786 DEALLOCATE (qs_kind%all_potential)
787 END IF
788 END IF
789 ! potential
790 IF (qs_kind%xtb_parameter%defined) THEN
791 zeff_correction = 0.0_dp
792 CALL init_potential(qs_kind%all_potential, itype="BARE", &
793 zeff=qs_kind%xtb_parameter%zeff, zeff_correction=zeff_correction)
794 CALL get_potential(qs_kind%all_potential, alpha_core_charge=alpha)
795 ccore = qs_kind%xtb_parameter%zeff*sqrt((alpha/pi)**3)
796 CALL set_potential(qs_kind%all_potential, ccore_charge=ccore)
797 qs_kind%xtb_parameter%zeff = qs_kind%xtb_parameter%zeff - zeff_correction
798 END IF
799 END DO
800 !
801 ! check for Ewald
802 IF (xtb_control%do_ewald) THEN
803 ALLOCATE (ewald_env)
804 CALL ewald_env_create(ewald_env, para_env)
805 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
806 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
807 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
808 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
809 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat)
810 ALLOCATE (ewald_pw)
811 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
812 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
813 END IF
814 END IF
815
816 ! lri or ri env initialization
817 lri_section => section_vals_get_subs_vals(qs_section, "LRIGPW")
818 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. &
819 dft_control%qs_control%lri_optbas .OR. &
820 dft_control%qs_control%method_id == do_method_rigpw) THEN
821 CALL lri_env_init(lri_env, lri_section)
822 CALL set_qs_env(qs_env, lri_env=lri_env)
823 END IF
824
825 ! *** Check basis and fill in missing parts ***
826 CALL check_qs_kind_set(qs_kind_set, dft_control, subsys_section=subsys_section)
827
828 ! *** Check that no all-electron potential is present if GPW or GAPW_XC
829 CALL get_qs_kind_set(qs_kind_set, all_potential_present=all_potential_present)
830 IF ((dft_control%qs_control%method_id == do_method_gpw) .OR. &
831 (dft_control%qs_control%method_id == do_method_gapw_xc) .OR. &
832 (dft_control%qs_control%method_id == do_method_ofgpw)) THEN
833 IF (all_potential_present) THEN
834 cpabort("All-electron calculations with GPW, GAPW_XC, and OFGPW are not implemented")
835 END IF
836 END IF
837
838 ! DFT+U
839 CALL get_qs_kind_set(qs_kind_set, dft_plus_u_atom_present=dft_control%dft_plus_u)
840
841 IF (dft_control%do_admm) THEN
842 ! Check if ADMM basis is available
843 CALL get_qs_env(qs_env, nkind=nkind)
844 DO ikind = 1, nkind
845 NULLIFY (aux_fit_basis)
846 qs_kind => qs_kind_set(ikind)
847 CALL get_qs_kind(qs_kind, basis_set=aux_fit_basis, basis_type="AUX_FIT")
848 IF (.NOT. (ASSOCIATED(aux_fit_basis))) THEN
849 ! AUX_FIT basis set is not available
850 cpabort("AUX_FIT basis set is not defined. ")
851 END IF
852 END DO
853 END IF
854
855 lribas = .false.
856 e1terms = .false.
857 IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
858 lribas = .true.
859 CALL get_qs_env(qs_env, lri_env=lri_env)
860 e1terms = lri_env%exact_1c_terms
861 END IF
862 IF (dft_control%qs_control%do_kg) THEN
863 CALL section_vals_val_get(dft_section, "KG_METHOD%TNADD_METHOD", i_val=tnadd_method)
864 IF (tnadd_method == kg_tnadd_embed_ri) lribas = .true.
865 END IF
866 IF (lribas) THEN
867 ! Check if LRI_AUX basis is available, auto-generate if needed
868 CALL get_qs_env(qs_env, nkind=nkind)
869 DO ikind = 1, nkind
870 NULLIFY (lri_aux_basis)
871 qs_kind => qs_kind_set(ikind)
872 CALL get_qs_kind(qs_kind, basis_set=lri_aux_basis, basis_type="LRI_AUX")
873 IF (.NOT. (ASSOCIATED(lri_aux_basis))) THEN
874 ! LRI_AUX basis set is not yet loaded
875 CALL cp_warn(__location__, "Automatic Generation of LRI_AUX basis. "// &
876 "This is experimental code.")
877 ! Generate a default basis
878 CALL create_lri_aux_basis_set(lri_aux_basis, qs_kind, dft_control%auto_basis_lri_aux, e1terms)
879 CALL add_basis_set_to_container(qs_kind%basis_sets, lri_aux_basis, "LRI_AUX")
880 END IF
881 END DO
882 END IF
883
884 CALL section_vals_val_get(qs_env%input, "DFT%XC%HF%RI%_SECTION_PARAMETERS_", l_val=do_ri_hfx)
885 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF%RI%_SECTION_PARAMETERS_", &
886 l_val=do_rpa_ri_exx)
887 IF (do_ri_hfx .OR. do_rpa_ri_exx) THEN
888 CALL get_qs_env(qs_env, nkind=nkind)
889 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
890 DO ikind = 1, nkind
891 NULLIFY (ri_hfx_basis)
892 qs_kind => qs_kind_set(ikind)
893 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_hfx_basis, &
894 basis_type="RI_HFX")
895 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
896 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
897 IF (dft_control%do_admm) THEN
898 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
899 basis_type="AUX_FIT", basis_sort=sort_basis)
900 ELSE
901 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
902 basis_sort=sort_basis)
903 END IF
904 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HFX")
905 END IF
906 END DO
907 END IF
908
909 IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
910 ! Check if RI_HXC basis is available, auto-generate if needed
911 CALL get_qs_env(qs_env, nkind=nkind)
912 DO ikind = 1, nkind
913 NULLIFY (ri_hfx_basis)
914 qs_kind => qs_kind_set(ikind)
915 CALL get_qs_kind(qs_kind, basis_set=ri_hfx_basis, basis_type="RI_HXC")
916 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
917 ! RI_HXC basis set is not yet loaded
918 CALL cp_warn(__location__, "Automatic Generation of RI_HXC basis. "// &
919 "This is experimental code.")
920 ! Generate a default basis
921 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hxc)
922 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HXC")
923 END IF
924 END DO
925 END IF
926
927 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
928 CALL section_vals_get(mp2_section, explicit=mp2_present)
929 IF (mp2_present) THEN
930
931 ! basis should be sorted for imaginary time RPA/GW
932 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
933 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
934 l_val=do_wfc_im_time)
935
936 IF (do_wfc_im_time .AND. sort_basis /= basis_sort_zet) THEN
937 CALL cp_warn(__location__, &
938 "Low-scaling RPA requires SORT_BASIS EXP keyword (in DFT input section) for good performance")
939 END IF
940
941 ! Check if RI_AUX basis (for MP2/RPA) is given, auto-generate if not
942 CALL mp2_env_create(qs_env%mp2_env)
943 CALL get_qs_env(qs_env, mp2_env=mp2_env, nkind=nkind)
944 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", l_val=do_ri_mp2)
945 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", l_val=do_ri_sos_mp2)
946 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", l_val=do_ri_rpa)
947 IF (do_ri_mp2 .OR. do_ri_sos_mp2 .OR. do_ri_rpa) THEN
948 DO ikind = 1, nkind
949 NULLIFY (ri_aux_basis_set)
950 qs_kind => qs_kind_set(ikind)
951 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_aux_basis_set, &
952 basis_type="RI_AUX")
953 IF (.NOT. (ASSOCIATED(ri_aux_basis_set))) THEN
954 ! RI_AUX basis set is not yet loaded
955 ! Generate a default basis
956 CALL create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, dft_control%auto_basis_ri_aux, basis_sort=sort_basis)
957 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_aux_basis_set, "RI_AUX")
958 END IF
959 END DO
960 END IF
961
962 END IF
963
964 IF (dft_control%do_xas_tdp_calculation) THEN
965 ! Check if RI_XAS basis is given, auto-generate if not
966 CALL get_qs_env(qs_env, nkind=nkind)
967 DO ikind = 1, nkind
968 NULLIFY (ri_xas_basis)
969 qs_kind => qs_kind_set(ikind)
970 CALL get_qs_kind(qs_kind, basis_set=ri_xas_basis, basis_type="RI_XAS")
971 IF (.NOT. ASSOCIATED(ri_xas_basis)) THEN
972 ! Generate a default basis
973 CALL create_ri_aux_basis_set(ri_xas_basis, qs_kind, dft_control%auto_basis_ri_xas)
974 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_xas_basis, "RI_XAS")
975 END IF
976 END DO
977 END IF
978
979 ! *** Initialize the spherical harmonics and ***
980 ! *** the orbital transformation matrices ***
981 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto, maxlppl=maxlppl, maxlppnl=maxlppnl)
982
983 lmax_sphere = dft_control%qs_control%gapw_control%lmax_sphere
984 IF (lmax_sphere .LT. 0) THEN
985 lmax_sphere = 2*maxlgto
986 dft_control%qs_control%gapw_control%lmax_sphere = lmax_sphere
987 END IF
988 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
989 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="LRI_AUX")
990 !take maxlgto from lri basis if larger (usually)
991 maxlgto = max(maxlgto, maxlgto_lri)
992 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
993 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_HXC")
994 maxlgto = max(maxlgto, maxlgto_lri)
995 END IF
996 IF (dft_control%do_xas_tdp_calculation) THEN
997 !done as a precaution
998 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_XAS")
999 maxlgto = max(maxlgto, maxlgto_lri)
1000 END IF
1001 maxl = max(2*maxlgto, maxlppl, maxlppnl, lmax_sphere) + 1
1002
1003 CALL init_orbital_pointers(maxl)
1004
1005 CALL init_spherical_harmonics(maxl, 0)
1006
1007 ! *** Initialise the qs_kind_set ***
1008 CALL init_qs_kind_set(qs_kind_set)
1009
1010 ! *** Initialise GAPW soft basis and projectors
1011 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1012 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1013 qs_control => dft_control%qs_control
1014 CALL init_gapw_basis_set(qs_kind_set, qs_control, qs_env%input)
1015 END IF
1016
1017 ! *** Initialize the pretabulation for the calculation of the ***
1018 ! *** incomplete Gamma function F_n(t) after McMurchie-Davidson ***
1019 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1020 maxl = max(3*maxlgto + 1, 0)
1021 CALL init_md_ftable(maxl)
1022
1023 ! *** Initialize the atomic interaction radii ***
1024 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1025 !
1026 IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1027 ! cutoff radius
1028 DO ikind = 1, nkind
1029 qs_kind => qs_kind_set(ikind)
1030 IF (qs_kind%xtb_parameter%defined) THEN
1031 CALL get_qs_kind(qs_kind, basis_set=tmp_basis_set)
1032 IF (xtb_control%old_coulomb_damping) THEN
1033 CALL get_gto_basis_set(tmp_basis_set, kind_radius=rcut)
1034 qs_kind%xtb_parameter%rcut = rcut
1035 ELSE
1036 rcut = xtb_control%coulomb_sr_cut
1037 fxx = 2.0_dp*xtb_control%coulomb_sr_eps*qs_kind%xtb_parameter%eta**2
1038 fxx = 0.80_dp*(1.0_dp/fxx)**0.3333_dp
1039 rcut = min(rcut, xtb_control%coulomb_sr_cut)
1040 qs_kind%xtb_parameter%rcut = min(rcut, fxx)
1041 END IF
1042 ELSE
1043 qs_kind%xtb_parameter%rcut = 0.0_dp
1044 END IF
1045 END DO
1046 END IF
1047
1048 IF (.NOT. be_silent) THEN
1049 CALL write_pgf_orb_radii("orb", atomic_kind_set, qs_kind_set, subsys_section)
1050 CALL write_pgf_orb_radii("aux", atomic_kind_set, qs_kind_set, subsys_section)
1051 CALL write_pgf_orb_radii("lri", atomic_kind_set, qs_kind_set, subsys_section)
1052 CALL write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
1053 CALL write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1054 CALL write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1055 CALL write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
1056 END IF
1057
1058 ! *** Distribute molecules and atoms using the new data structures ***
1059 CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1060 particle_set=particle_set, &
1061 local_particles=local_particles, &
1062 molecule_kind_set=molecule_kind_set, &
1063 molecule_set=molecule_set, &
1064 local_molecules=local_molecules, &
1065 force_env_section=qs_env%input)
1066
1067 ! *** SCF parameters ***
1068 ALLOCATE (scf_control)
1069 CALL scf_c_create(scf_control)
1070 CALL scf_c_read_parameters(scf_control, dft_section)
1071
1072 ! *** Allocate the data structure for Quickstep energies ***
1073 CALL allocate_qs_energy(energy)
1074
1075 ! check for orthogonal basis
1076 has_unit_metric = .false.
1077 IF (dft_control%qs_control%semi_empirical) THEN
1078 IF (dft_control%qs_control%se_control%orthogonal_basis) has_unit_metric = .true.
1079 END IF
1080 IF (dft_control%qs_control%dftb) THEN
1081 IF (dft_control%qs_control%dftb_control%orthogonal_basis) has_unit_metric = .true.
1082 END IF
1083 CALL set_qs_env(qs_env, has_unit_metric=has_unit_metric)
1084
1085 ! *** Activate the interpolation ***
1086 CALL wfi_create(wf_history, &
1087 interpolation_method_nr= &
1088 dft_control%qs_control%wf_interpolation_method_nr, &
1089 extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
1090 has_unit_metric=has_unit_metric)
1091
1092 ! *** Set the current Quickstep environment ***
1093 CALL set_qs_env(qs_env=qs_env, &
1094 scf_control=scf_control, &
1095 wf_history=wf_history)
1096
1097 CALL qs_subsys_set(subsys, &
1098 cell_ref=cell_ref, &
1099 use_ref_cell=use_ref_cell, &
1100 energy=energy, &
1101 force=force)
1102
1103 CALL get_qs_env(qs_env, ks_env=ks_env)
1104 CALL set_ks_env(ks_env, dft_control=dft_control)
1105
1106 CALL qs_subsys_set(subsys, local_molecules=local_molecules, &
1107 local_particles=local_particles, cell=cell)
1108
1109 CALL distribution_1d_release(local_particles)
1110 CALL distribution_1d_release(local_molecules)
1111 CALL wfi_release(wf_history)
1112
1113 CALL get_qs_env(qs_env=qs_env, &
1114 atomic_kind_set=atomic_kind_set, &
1115 dft_control=dft_control, &
1116 scf_control=scf_control)
1117
1118 ! decide what conditions need mo_derivs
1119 ! right now, this only appears to be OT
1120 IF (dft_control%qs_control%do_ls_scf .OR. &
1121 dft_control%qs_control%do_almo_scf) THEN
1122 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1123 ELSE
1124 IF (scf_control%use_ot) THEN
1125 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.true.)
1126 ELSE
1127 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1128 END IF
1129 END IF
1130
1131 ! XXXXXXX this is backwards XXXXXXXX
1132 dft_control%smear = scf_control%smear%do_smear
1133
1134 ! Periodic efield needs equal occupation and orbital gradients
1135 IF (.NOT. (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb)) THEN
1136 IF (dft_control%apply_period_efield) THEN
1137 CALL get_qs_env(qs_env=qs_env, requires_mo_derivs=orb_gradient)
1138 IF (.NOT. orb_gradient) THEN
1139 CALL cp_abort(__location__, "Periodic Efield needs orbital gradient and direct optimization."// &
1140 " Use the OT optimization method.")
1141 END IF
1142 IF (dft_control%smear) THEN
1143 CALL cp_abort(__location__, "Periodic Efield needs equal occupation numbers."// &
1144 " Smearing option is not possible.")
1145 END IF
1146 END IF
1147 END IF
1148
1149 ! Initialize the GAPW local densities and potentials
1150 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1151 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1152 ! *** Allocate and initialize the set of atomic densities ***
1153 NULLIFY (rho_atom_set)
1154 gapw_control => dft_control%qs_control%gapw_control
1155 CALL init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
1156 CALL set_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
1157 IF (dft_control%qs_control%method_id /= do_method_gapw_xc) THEN
1158 CALL get_qs_env(qs_env=qs_env, local_rho_set=local_rho_set, natom=natom)
1159 ! *** Allocate and initialize the compensation density rho0 ***
1160 CALL init_rho0(local_rho_set, qs_env, gapw_control)
1161 ! *** Allocate and Initialize the local coulomb term ***
1162 CALL init_coulomb_local(qs_env%hartree_local, natom)
1163 END IF
1164 ! NLCC
1165 CALL init_gapw_nlcc(qs_kind_set)
1166 ELSE IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1167 ! allocate local ri environment
1168 ! nothing to do here?
1169 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1170 ! allocate ri environment
1171 ! nothing to do here?
1172 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1173 NULLIFY (se_store_int_env, se_nddo_mpole, se_nonbond_env)
1174 natom = SIZE(particle_set)
1175 se_section => section_vals_get_subs_vals(qs_section, "SE")
1176 se_control => dft_control%qs_control%se_control
1177
1178 ! Make the cutoff radii choice a bit smarter
1179 CALL se_cutoff_compatible(se_control, se_section, cell, output_unit)
1180
1181 SELECT CASE (dft_control%qs_control%method_id)
1182 CASE DEFAULT
1183 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1184 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1185 ! Neighbor lists have to be MAX(interaction range, orbital range)
1186 ! set new kind radius
1187 CALL init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
1188 END SELECT
1189 ! Initialize to zero the max multipole to treat in the EWALD scheme..
1190 se_control%max_multipole = do_multipole_none
1191 ! check for Ewald
1192 IF (se_control%do_ewald .OR. se_control%do_ewald_gks) THEN
1193 ALLOCATE (ewald_env)
1194 CALL ewald_env_create(ewald_env, para_env)
1195 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1196 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1197 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1198 print_section => section_vals_get_subs_vals(qs_env%input, &
1199 "PRINT%GRID_INFORMATION")
1200 CALL read_ewald_section(ewald_env, ewald_section)
1201 ! Create ewald grids
1202 ALLOCATE (ewald_pw)
1203 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, &
1204 print_section=print_section)
1205 ! Initialize ewald grids
1206 CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
1207 ! Setup the nonbond environment (real space part of Ewald)
1208 CALL ewald_env_get(ewald_env, rcut=ewald_rcut)
1209 ! Setup the maximum level of multipoles to be treated in the periodic SE scheme
1210 IF (se_control%do_ewald) THEN
1211 CALL ewald_env_get(ewald_env, max_multipole=se_control%max_multipole)
1212 END IF
1213 CALL section_vals_val_get(se_section, "NEIGHBOR_LISTS%VERLET_SKIN", &
1214 r_val=verlet_skin)
1215 ALLOCATE (se_nonbond_env)
1216 CALL fist_nonbond_env_create(se_nonbond_env, atomic_kind_set, do_nonbonded=.true., &
1217 do_electrostatics=.true., verlet_skin=verlet_skin, ewald_rcut=ewald_rcut, &
1218 ei_scale14=0.0_dp, vdw_scale14=0.0_dp, shift_cutoff=.false.)
1219 ! Create and Setup NDDO multipole environment
1220 CALL nddo_mpole_setup(se_nddo_mpole, natom)
1221 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw, &
1222 se_nonbond_env=se_nonbond_env, se_nddo_mpole=se_nddo_mpole)
1223 ! Handle the residual integral part 1/R^3
1224 CALL semi_empirical_expns3_setup(qs_kind_set, se_control, &
1225 dft_control%qs_control%method_id)
1226 END IF
1227 ! Taper function
1228 CALL se_taper_create(se_taper, se_control%integral_screening, se_control%do_ewald, &
1229 se_control%taper_cou, se_control%range_cou, &
1230 se_control%taper_exc, se_control%range_exc, &
1231 se_control%taper_scr, se_control%range_scr, &
1232 se_control%taper_lrc, se_control%range_lrc)
1233 CALL set_qs_env(qs_env, se_taper=se_taper)
1234 ! Store integral environment
1235 CALL semi_empirical_si_create(se_store_int_env, se_section)
1236 CALL set_qs_env(qs_env, se_store_int_env=se_store_int_env)
1237 END IF
1238
1239 ! Initialize possible dispersion parameters
1240 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1241 dft_control%qs_control%method_id == do_method_gapw .OR. &
1242 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1243 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1244 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1245 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1246 ALLOCATE (dispersion_env)
1247 NULLIFY (xc_section)
1248 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1249 CALL qs_dispersion_env_set(dispersion_env, xc_section)
1250 IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
1251 NULLIFY (pp_section)
1252 pp_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%PAIR_POTENTIAL")
1253 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
1254 ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
1255 NULLIFY (nl_section)
1256 nl_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%NON_LOCAL")
1257 CALL qs_dispersion_nonloc_init(dispersion_env, para_env)
1258 END IF
1259 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1260 ELSE IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1261 ALLOCATE (dispersion_env)
1262 ! set general defaults
1263 dispersion_env%doabc = .false.
1264 dispersion_env%c9cnst = .false.
1265 dispersion_env%lrc = .false.
1266 dispersion_env%srb = .false.
1267 dispersion_env%verbose = .false.
1268 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1269 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1270 dispersion_env%d3_exclude_pair)
1271 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1272 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1273 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1274 IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3) THEN
1275 dispersion_env%type = xc_vdw_fun_pairpot
1276 dispersion_env%pp_type = vdw_pairpot_dftd3
1277 dispersion_env%eps_cn = dftb_control%epscn
1278 dispersion_env%s6 = dftb_control%sd3(1)
1279 dispersion_env%sr6 = dftb_control%sd3(2)
1280 dispersion_env%s8 = dftb_control%sd3(3)
1281 dispersion_env%domol = .false.
1282 dispersion_env%kgc8 = 0._dp
1283 dispersion_env%rc_disp = dftb_control%rcdisp
1284 dispersion_env%exp_pre = 0._dp
1285 dispersion_env%scaling = 0._dp
1286 dispersion_env%nd3_exclude_pair = 0
1287 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1288 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1289 ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3bj) THEN
1290 dispersion_env%type = xc_vdw_fun_pairpot
1291 dispersion_env%pp_type = vdw_pairpot_dftd3bj
1292 dispersion_env%eps_cn = dftb_control%epscn
1293 dispersion_env%s6 = dftb_control%sd3bj(1)
1294 dispersion_env%a1 = dftb_control%sd3bj(2)
1295 dispersion_env%s8 = dftb_control%sd3bj(3)
1296 dispersion_env%a2 = dftb_control%sd3bj(4)
1297 dispersion_env%domol = .false.
1298 dispersion_env%kgc8 = 0._dp
1299 dispersion_env%rc_disp = dftb_control%rcdisp
1300 dispersion_env%exp_pre = 0._dp
1301 dispersion_env%scaling = 0._dp
1302 dispersion_env%nd3_exclude_pair = 0
1303 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1304 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1305 ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d2) THEN
1306 dispersion_env%type = xc_vdw_fun_pairpot
1307 dispersion_env%pp_type = vdw_pairpot_dftd2
1308 dispersion_env%exp_pre = dftb_control%exp_pre
1309 dispersion_env%scaling = dftb_control%scaling
1310 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1311 dispersion_env%rc_disp = dftb_control%rcdisp
1312 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1313 ELSE
1314 dispersion_env%type = xc_vdw_fun_none
1315 END IF
1316 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1317 ELSE IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1318 ALLOCATE (dispersion_env)
1319 ! set general defaults
1320 dispersion_env%doabc = .false.
1321 dispersion_env%c9cnst = .false.
1322 dispersion_env%lrc = .false.
1323 dispersion_env%srb = .false.
1324 dispersion_env%verbose = .false.
1325 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1326 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1327 dispersion_env%d3_exclude_pair)
1328 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1329 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1330 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1331 dispersion_env%type = xc_vdw_fun_pairpot
1332 dispersion_env%pp_type = vdw_pairpot_dftd3bj
1333 dispersion_env%eps_cn = xtb_control%epscn
1334 dispersion_env%s6 = xtb_control%s6
1335 dispersion_env%s8 = xtb_control%s8
1336 dispersion_env%a1 = xtb_control%a1
1337 dispersion_env%a2 = xtb_control%a2
1338 dispersion_env%domol = .false.
1339 dispersion_env%kgc8 = 0._dp
1340 dispersion_env%rc_disp = xtb_control%rcdisp
1341 dispersion_env%exp_pre = 0._dp
1342 dispersion_env%scaling = 0._dp
1343 dispersion_env%nd3_exclude_pair = 0
1344 dispersion_env%parameter_file_name = xtb_control%dispersion_parameter_file
1345 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1346 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1347 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1348 ALLOCATE (dispersion_env)
1349 ! set general defaults
1350 dispersion_env%doabc = .false.
1351 dispersion_env%c9cnst = .false.
1352 dispersion_env%lrc = .false.
1353 dispersion_env%srb = .false.
1354 dispersion_env%verbose = .false.
1355 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1356 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1357 dispersion_env%d3_exclude_pair)
1358 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1359 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1360 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1361 IF (se_control%dispersion) THEN
1362 dispersion_env%type = xc_vdw_fun_pairpot
1363 dispersion_env%pp_type = vdw_pairpot_dftd3
1364 dispersion_env%eps_cn = se_control%epscn
1365 dispersion_env%s6 = se_control%sd3(1)
1366 dispersion_env%sr6 = se_control%sd3(2)
1367 dispersion_env%s8 = se_control%sd3(3)
1368 dispersion_env%domol = .false.
1369 dispersion_env%kgc8 = 0._dp
1370 dispersion_env%rc_disp = se_control%rcdisp
1371 dispersion_env%exp_pre = 0._dp
1372 dispersion_env%scaling = 0._dp
1373 dispersion_env%nd3_exclude_pair = 0
1374 dispersion_env%parameter_file_name = se_control%dispersion_parameter_file
1375 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1376 ELSE
1377 dispersion_env%type = xc_vdw_fun_none
1378 END IF
1379 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1380 END IF
1381
1382 ! Initialize possible geomertical counterpoise correction potential
1383 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1384 dft_control%qs_control%method_id == do_method_gapw .OR. &
1385 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1386 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1387 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1388 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1389 ALLOCATE (gcp_env)
1390 NULLIFY (xc_section)
1391 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1392 CALL qs_gcp_env_set(gcp_env, xc_section)
1393 CALL qs_gcp_init(qs_env, gcp_env)
1394 CALL set_qs_env(qs_env, gcp_env=gcp_env)
1395 END IF
1396
1397 ! *** Allocate the MO data types ***
1398 CALL get_qs_kind_set(qs_kind_set, nsgf=n_ao, nelectron=nelectron)
1399
1400 ! the total number of electrons
1401 nelectron = nelectron - dft_control%charge
1402
1403 IF (dft_control%multiplicity == 0) THEN
1404 IF (modulo(nelectron, 2) == 0) THEN
1405 dft_control%multiplicity = 1
1406 ELSE
1407 dft_control%multiplicity = 2
1408 END IF
1409 END IF
1410
1411 multiplicity = dft_control%multiplicity
1412
1413 IF ((dft_control%nspins < 1) .OR. (dft_control%nspins > 2)) THEN
1414 cpabort("nspins should be 1 or 2 for the time being ...")
1415 END IF
1416
1417 IF ((modulo(nelectron, 2) /= 0) .AND. (dft_control%nspins == 1)) THEN
1418 IF (.NOT. dft_control%qs_control%ofgpw .AND. .NOT. dft_control%smear) THEN
1419 cpabort("Use the LSD option for an odd number of electrons")
1420 END IF
1421 END IF
1422
1423 ! The transition potential method to calculate XAS needs LSD
1424 IF (dft_control%do_xas_calculation) THEN
1425 IF (dft_control%nspins == 1) THEN
1426 cpabort("Use the LSD option for XAS with transition potential")
1427 END IF
1428 END IF
1429
1430 ! assigning the number of states per spin initial version, not yet very
1431 ! general. Should work for an even number of electrons and a single
1432 ! additional electron this set of options that requires full matrices,
1433 ! however, makes things a bit ugly right now.... we try to make a
1434 ! distinction between the number of electrons per spin and the number of
1435 ! MOs per spin this should allow the use of fractional occupations later
1436 ! on
1437 IF (dft_control%qs_control%ofgpw) THEN
1438
1439 IF (dft_control%nspins == 1) THEN
1440 maxocc = nelectron
1441 nelectron_spin(1) = nelectron
1442 nelectron_spin(2) = 0
1443 n_mo(1) = 1
1444 n_mo(2) = 0
1445 ELSE
1446 IF (modulo(nelectron + multiplicity - 1, 2) /= 0) THEN
1447 cpabort("LSD: try to use a different multiplicity")
1448 END IF
1449 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1450 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1451 IF (nelectron_spin(1) < 0) THEN
1452 cpabort("LSD: too few electrons for this multiplicity")
1453 END IF
1454 maxocc = maxval(nelectron_spin)
1455 n_mo(1) = min(nelectron_spin(1), 1)
1456 n_mo(2) = min(nelectron_spin(2), 1)
1457 END IF
1458
1459 ELSE
1460
1461 IF (dft_control%nspins == 1) THEN
1462 maxocc = 2.0_dp
1463 nelectron_spin(1) = nelectron
1464 nelectron_spin(2) = 0
1465 IF (modulo(nelectron, 2) == 0) THEN
1466 n_mo(1) = nelectron/2
1467 ELSE
1468 n_mo(1) = int(nelectron/2._dp) + 1
1469 END IF
1470 n_mo(2) = 0
1471 ELSE
1472 maxocc = 1.0_dp
1473
1474 ! The simplist spin distribution is written here. Special cases will
1475 ! need additional user input
1476 IF (modulo(nelectron + multiplicity - 1, 2) /= 0) THEN
1477 cpabort("LSD: try to use a different multiplicity")
1478 END IF
1479
1480 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1481 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1482
1483 IF (nelectron_spin(2) < 0) THEN
1484 cpabort("LSD: too few electrons for this multiplicity")
1485 END IF
1486
1487 n_mo(1) = nelectron_spin(1)
1488 n_mo(2) = nelectron_spin(2)
1489
1490 END IF
1491
1492 END IF
1493
1494 ! Read the total_zeff_corr here [SGh]
1495 CALL get_qs_kind_set(qs_kind_set, total_zeff_corr=total_zeff_corr)
1496 ! store it in qs_env
1497 qs_env%total_zeff_corr = total_zeff_corr
1498
1499 ! store the number of electrons once an for all
1500 CALL qs_subsys_set(subsys, &
1501 nelectron_total=nelectron, &
1502 nelectron_spin=nelectron_spin)
1503
1504 ! Check and set number of added (unoccupied) MOs
1505 IF (dft_control%nspins == 2) THEN
1506 IF (scf_control%added_mos(2) < 0) THEN
1507 n_mo_add = n_ao - n_mo(2) ! use all available MOs
1508 ELSEIF (scf_control%added_mos(2) > 0) THEN
1509 n_mo_add = scf_control%added_mos(2)
1510 ELSE
1511 n_mo_add = scf_control%added_mos(1)
1512 END IF
1513 IF (n_mo_add > n_ao - n_mo(2)) &
1514 cpwarn("More ADDED_MOs requested for beta spin than available.")
1515 scf_control%added_mos(2) = min(n_mo_add, n_ao - n_mo(2))
1516 n_mo(2) = n_mo(2) + scf_control%added_mos(2)
1517 END IF
1518
1519 ! proceed alpha orbitals after the beta orbitals; this is essential to avoid
1520 ! reduction in the number of available unoccupied molecular orbitals.
1521 ! E.g. n_ao = 10, nelectrons = 10, multiplicity = 3 implies n_mo(1) = 6, n_mo(2) = 4;
1522 ! added_mos(1:2) = (6,undef) should increase the number of molecular orbitals as
1523 ! n_mo(1) = min(n_ao, n_mo(1) + added_mos(1)) = 10, n_mo(2) = 10.
1524 ! However, if we try to proceed alpha orbitals first, this leads us n_mo(1:2) = (10,8)
1525 ! due to the following assignment instruction above:
1526 ! IF (scf_control%added_mos(2) > 0) THEN ... ELSE; n_mo_add = scf_control%added_mos(1); END IF
1527 IF (scf_control%added_mos(1) < 0) THEN
1528 scf_control%added_mos(1) = n_ao - n_mo(1) ! use all available MOs
1529 ELSEIF (scf_control%added_mos(1) > n_ao - n_mo(1)) THEN
1530 CALL cp_warn(__location__, &
1531 "More added MOs requested than available. "// &
1532 "The full set of unoccupied MOs will be used. "// &
1533 "Use 'ADDED_MOS -1' to always use all available MOs "// &
1534 "and to get rid of this warning.")
1535 END IF
1536 scf_control%added_mos(1) = min(scf_control%added_mos(1), n_ao - n_mo(1))
1537 n_mo(1) = n_mo(1) + scf_control%added_mos(1)
1538
1539 IF (dft_control%nspins == 2) THEN
1540 IF (n_mo(2) > n_mo(1)) &
1541 CALL cp_warn(__location__, &
1542 "More beta than alpha MOs requested. "// &
1543 "The number of beta MOs will be reduced to the number alpha MOs.")
1544 n_mo(2) = min(n_mo(1), n_mo(2))
1545 cpassert(n_mo(1) >= nelectron_spin(1))
1546 cpassert(n_mo(2) >= nelectron_spin(2))
1547 END IF
1548
1549 ! kpoints
1550 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
1551 IF (do_kpoints .AND. dft_control%nspins == 2) THEN
1552 ! we need equal number of calculated states
1553 IF (n_mo(2) /= n_mo(1)) &
1554 CALL cp_warn(__location__, &
1555 "Kpoints: Different number of MOs requested. "// &
1556 "The number of beta MOs will be set to the number alpha MOs.")
1557 n_mo(2) = n_mo(1)
1558 cpassert(n_mo(1) >= nelectron_spin(1))
1559 cpassert(n_mo(2) >= nelectron_spin(2))
1560 END IF
1561
1562 ! Compatibility checks for smearing
1563 IF (scf_control%smear%do_smear) THEN
1564 IF (scf_control%added_mos(1) == 0) THEN
1565 cpabort("Extra MOs (ADDED_MOS) are required for smearing")
1566 END IF
1567 END IF
1568
1569 ! *** Some options require that all MOs are computed ... ***
1570 IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, &
1571 "PRINT%MO/CARTESIAN"), &
1572 cp_p_file) .OR. &
1573 (scf_control%level_shift /= 0.0_dp) .OR. &
1574 (scf_control%diagonalization%eps_jacobi /= 0.0_dp) .OR. &
1575 (dft_control%roks .AND. (.NOT. scf_control%use_ot))) THEN
1576 n_mo(:) = n_ao
1577 END IF
1578
1579 ! Compatibility checks for ROKS
1580 IF (dft_control%roks .AND. (.NOT. scf_control%use_ot)) THEN
1581 IF (scf_control%roks_scheme == general_roks) &
1582 cpwarn("General ROKS scheme is not yet tested!")
1583
1584 IF (scf_control%smear%do_smear) THEN
1585 CALL cp_abort(__location__, &
1586 "The options ROKS and SMEAR are not compatible. "// &
1587 "Try UKS instead of ROKS")
1588 END IF
1589 END IF
1590 IF (dft_control%low_spin_roks) THEN
1591 SELECT CASE (dft_control%qs_control%method_id)
1592 CASE DEFAULT
1593 CASE (do_method_xtb, do_method_dftb)
1594 CALL cp_abort(__location__, &
1595 "xTB/DFTB methods are not compatible with low spin ROKS.")
1596 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1597 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1598 CALL cp_abort(__location__, &
1599 "SE methods are not compatible with low spin ROKS.")
1600 END SELECT
1601 END IF
1602
1603 ! in principle the restricted calculation could be performed
1604 ! using just one set of MOs and special casing most of the code
1605 ! right now we'll just take care of what is effectively an additional constraint
1606 ! at as few places as possible, just duplicating the beta orbitals
1607 IF (dft_control%restricted .AND. (output_unit > 0)) THEN
1608 ! it is really not yet tested till the end ! Joost
1609 WRITE (output_unit, *) ""
1610 WRITE (output_unit, *) " **************************************"
1611 WRITE (output_unit, *) " restricted calculation cutting corners"
1612 WRITE (output_unit, *) " experimental feature, check code "
1613 WRITE (output_unit, *) " **************************************"
1614 END IF
1615
1616 ! no point in allocating these things here ?
1617 IF (dft_control%qs_control%do_ls_scf) THEN
1618 NULLIFY (mos)
1619 ELSE
1620 ALLOCATE (mos(dft_control%nspins))
1621 DO ispin = 1, dft_control%nspins
1622 CALL allocate_mo_set(mo_set=mos(ispin), &
1623 nao=n_ao, &
1624 nmo=n_mo(ispin), &
1625 nelectron=nelectron_spin(ispin), &
1626 n_el_f=real(nelectron_spin(ispin), dp), &
1627 maxocc=maxocc, &
1628 flexible_electron_count=dft_control%relax_multiplicity)
1629 END DO
1630 END IF
1631
1632 CALL set_qs_env(qs_env, mos=mos)
1633
1634 ! allocate mos when switch_surf_dip is triggered [SGh]
1635 IF (dft_control%switch_surf_dip) THEN
1636 ALLOCATE (mos_last_converged(dft_control%nspins))
1637 DO ispin = 1, dft_control%nspins
1638 CALL allocate_mo_set(mo_set=mos_last_converged(ispin), &
1639 nao=n_ao, &
1640 nmo=n_mo(ispin), &
1641 nelectron=nelectron_spin(ispin), &
1642 n_el_f=real(nelectron_spin(ispin), dp), &
1643 maxocc=maxocc, &
1644 flexible_electron_count=dft_control%relax_multiplicity)
1645 END DO
1646 CALL set_qs_env(qs_env, mos_last_converged=mos_last_converged)
1647 END IF
1648
1649 IF (.NOT. be_silent) THEN
1650 ! Print the DFT control parameters
1651 CALL write_dft_control(dft_control, dft_section)
1652
1653 ! Print the vdW control parameters
1654 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1655 dft_control%qs_control%method_id == do_method_gapw .OR. &
1656 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1657 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1658 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1659 dft_control%qs_control%method_id == do_method_dftb .OR. &
1660 dft_control%qs_control%method_id == do_method_xtb .OR. &
1661 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1662 CALL get_qs_env(qs_env, dispersion_env=dispersion_env)
1663 CALL qs_write_dispersion(qs_env, dispersion_env)
1664 END IF
1665
1666 ! Print the Quickstep control parameters
1667 CALL write_qs_control(dft_control%qs_control, dft_section)
1668
1669 ! Print the ADMM control parameters
1670 IF (dft_control%do_admm) THEN
1671 CALL write_admm_control(dft_control%admm_control, dft_section)
1672 END IF
1673
1674 ! Print XES/XAS control parameters
1675 IF (dft_control%do_xas_calculation) THEN
1676 CALL cite_reference(iannuzzi2007)
1677 !CALL write_xas_control(dft_control%xas_control,dft_section)
1678 END IF
1679
1680 ! Print the unnormalized basis set information (input data)
1681 CALL write_gto_basis_sets(qs_kind_set, subsys_section)
1682
1683 ! Print the atomic kind set
1684 CALL write_qs_kind_set(qs_kind_set, subsys_section)
1685
1686 ! Print the molecule kind set
1687 CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
1688
1689 ! Print the total number of kinds, atoms, basis functions etc.
1690 CALL write_total_numbers(qs_kind_set, particle_set, qs_env%input)
1691
1692 ! Print the atomic coordinates
1693 CALL write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label="QUICKSTEP")
1694
1695 ! Print the interatomic distances
1696 CALL write_particle_distances(particle_set, cell, subsys_section)
1697
1698 ! Print the requested structure data
1699 CALL write_structure_data(particle_set, cell, subsys_section)
1700
1701 ! Print symmetry information
1702 CALL write_symmetry(particle_set, cell, subsys_section)
1703
1704 ! Print the SCF parameters
1705 IF ((.NOT. dft_control%qs_control%do_ls_scf) .AND. &
1706 (.NOT. dft_control%qs_control%do_almo_scf)) THEN
1707 CALL scf_c_write_parameters(scf_control, dft_section)
1708 END IF
1709 END IF
1710
1711 ! Sets up pw_env, qs_charges, mpools ...
1712 CALL qs_env_setup(qs_env)
1713
1714 ! Allocate and initialise rho0 soft on the global grid
1715 IF (dft_control%qs_control%method_id == do_method_gapw) THEN
1716 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole)
1717 CALL rho0_s_grid_create(pw_env, rho0_mpole)
1718 END IF
1719
1720 IF (output_unit > 0) CALL m_flush(output_unit)
1721 CALL timestop(handle)
1722
1723 END SUBROUTINE qs_init_subsys
1724
1725! **************************************************************************************************
1726!> \brief Write the total number of kinds, atoms, etc. to the logical unit
1727!> number lunit.
1728!> \param qs_kind_set ...
1729!> \param particle_set ...
1730!> \param force_env_section ...
1731!> \author Creation (06.10.2000)
1732! **************************************************************************************************
1733 SUBROUTINE write_total_numbers(qs_kind_set, particle_set, force_env_section)
1734
1735 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1736 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1737 TYPE(section_vals_type), POINTER :: force_env_section
1738
1739 INTEGER :: maxlgto, maxlppl, maxlppnl, natom, ncgf, &
1740 nkind, npgf, nset, nsgf, nshell, &
1741 output_unit
1742 TYPE(cp_logger_type), POINTER :: logger
1743
1744 NULLIFY (logger)
1745 logger => cp_get_default_logger()
1746 output_unit = cp_print_key_unit_nr(logger, force_env_section, "PRINT%TOTAL_NUMBERS", &
1747 extension=".Log")
1748
1749 IF (output_unit > 0) THEN
1750 natom = SIZE(particle_set)
1751 nkind = SIZE(qs_kind_set)
1752
1753 CALL get_qs_kind_set(qs_kind_set, &
1754 maxlgto=maxlgto, &
1755 ncgf=ncgf, &
1756 npgf=npgf, &
1757 nset=nset, &
1758 nsgf=nsgf, &
1759 nshell=nshell, &
1760 maxlppl=maxlppl, &
1761 maxlppnl=maxlppnl)
1762
1763 WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
1764 "TOTAL NUMBERS AND MAXIMUM NUMBERS"
1765
1766 IF (nset + npgf + ncgf > 0) THEN
1767 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
1768 "Total number of", &
1769 "- Atomic kinds: ", nkind, &
1770 "- Atoms: ", natom, &
1771 "- Shell sets: ", nset, &
1772 "- Shells: ", nshell, &
1773 "- Primitive Cartesian functions: ", npgf, &
1774 "- Cartesian basis functions: ", ncgf, &
1775 "- Spherical basis functions: ", nsgf
1776 ELSE IF (nshell + nsgf > 0) THEN
1777 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
1778 "Total number of", &
1779 "- Atomic kinds: ", nkind, &
1780 "- Atoms: ", natom, &
1781 "- Shells: ", nshell, &
1782 "- Spherical basis functions: ", nsgf
1783 ELSE
1784 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
1785 "Total number of", &
1786 "- Atomic kinds: ", nkind, &
1787 "- Atoms: ", natom
1788 END IF
1789
1790 IF ((maxlppl > -1) .AND. (maxlppnl > -1)) THEN
1791 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
1792 "Maximum angular momentum of the", &
1793 "- Orbital basis functions: ", maxlgto, &
1794 "- Local part of the GTH pseudopotential: ", maxlppl, &
1795 "- Non-local part of the GTH pseudopotential: ", maxlppnl
1796 ELSEIF (maxlppl > -1) THEN
1797 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
1798 "Maximum angular momentum of the", &
1799 "- Orbital basis functions: ", maxlgto, &
1800 "- Local part of the GTH pseudopotential: ", maxlppl
1801 ELSE
1802 WRITE (unit=output_unit, fmt="(/,T3,A,T75,I6)") &
1803 "Maximum angular momentum of the orbital basis functions: ", maxlgto
1804 END IF
1805
1806 ! LRI_AUX BASIS
1807 CALL get_qs_kind_set(qs_kind_set, &
1808 maxlgto=maxlgto, &
1809 ncgf=ncgf, &
1810 npgf=npgf, &
1811 nset=nset, &
1812 nsgf=nsgf, &
1813 nshell=nshell, &
1814 basis_type="LRI_AUX")
1815 IF (nset + npgf + ncgf > 0) THEN
1816 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
1817 "LRI_AUX Basis: ", &
1818 "Total number of", &
1819 "- Shell sets: ", nset, &
1820 "- Shells: ", nshell, &
1821 "- Primitive Cartesian functions: ", npgf, &
1822 "- Cartesian basis functions: ", ncgf, &
1823 "- Spherical basis functions: ", nsgf
1824 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
1825 " Maximum angular momentum ", maxlgto
1826 END IF
1827
1828 ! RI_HXC BASIS
1829 CALL get_qs_kind_set(qs_kind_set, &
1830 maxlgto=maxlgto, &
1831 ncgf=ncgf, &
1832 npgf=npgf, &
1833 nset=nset, &
1834 nsgf=nsgf, &
1835 nshell=nshell, &
1836 basis_type="RI_HXC")
1837 IF (nset + npgf + ncgf > 0) THEN
1838 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
1839 "RI_HXC Basis: ", &
1840 "Total number of", &
1841 "- Shell sets: ", nset, &
1842 "- Shells: ", nshell, &
1843 "- Primitive Cartesian functions: ", npgf, &
1844 "- Cartesian basis functions: ", ncgf, &
1845 "- Spherical basis functions: ", nsgf
1846 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
1847 " Maximum angular momentum ", maxlgto
1848 END IF
1849
1850 ! AUX_FIT BASIS
1851 CALL get_qs_kind_set(qs_kind_set, &
1852 maxlgto=maxlgto, &
1853 ncgf=ncgf, &
1854 npgf=npgf, &
1855 nset=nset, &
1856 nsgf=nsgf, &
1857 nshell=nshell, &
1858 basis_type="AUX_FIT")
1859 IF (nset + npgf + ncgf > 0) THEN
1860 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
1861 "AUX_FIT ADMM-Basis: ", &
1862 "Total number of", &
1863 "- Shell sets: ", nset, &
1864 "- Shells: ", nshell, &
1865 "- Primitive Cartesian functions: ", npgf, &
1866 "- Cartesian basis functions: ", ncgf, &
1867 "- Spherical basis functions: ", nsgf
1868 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
1869 " Maximum angular momentum ", maxlgto
1870 END IF
1871
1872 END IF
1873 CALL cp_print_key_finished_output(output_unit, logger, force_env_section, &
1874 "PRINT%TOTAL_NUMBERS")
1875
1876 END SUBROUTINE write_total_numbers
1877
1878END 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:117
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:753
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:224
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:149
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:65
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius)
...
Definition basis_set_types.F:615
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::cp2kqs2020
integer, save, public cp2kqs2020
Definition bibliography.F:43
bibliography::iannuzzi2007
integer, save, public iannuzzi2007
Definition bibliography.F:43
bibliography::iannuzzi2006
integer, save, public iannuzzi2006
Definition bibliography.F:43
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:282
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:1976
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:1348
cp_control_utils::read_dft_control
subroutine, public read_dft_control(dft_control, dft_section)
...
Definition cp_control_utils.F:101
cp_control_utils::read_qs_section
subroutine, public read_qs_section(qs_control, qs_section)
...
Definition cp_control_utils.F:715
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:1809
cp_control_utils::read_tddfpt_control
subroutine, public read_tddfpt_control(t_control, dft_section)
...
Definition cp_control_utils.F:1309
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:1572
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:2221
cp_control_utils::read_mgrid_section
subroutine, public read_mgrid_section(qs_control, dft_section)
...
Definition cp_control_utils.F:625
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:803
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:1013
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
dm_ls_scf_create
Routines for a linear scaling quickstep SCF run based on the density matrix.
Definition dm_ls_scf_create.F:16
dm_ls_scf_create::ls_scf_create
subroutine, public ls_scf_create(qs_env)
Creation and basic initialization of the LS type.
Definition dm_ls_scf_create.F:82
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:477
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:180
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:221
ewald_environment_types::read_ewald_section_tb
subroutine, public read_ewald_section_tb(ewald_env, ewald_section, hmat)
Purpose: read the EWALD section for TB methods.
Definition ewald_environment_types.F:386
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:255
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:123
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:84
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:333
gamma
Calculation of the incomplete Gamma function F_n(t) for multi-center integrals over Cartesian Gaussia...
Definition gamma.F:15
gamma::init_md_ftable
subroutine, public init_md_ftable(nmax)
Initialize a table of F_n(t) values in the range 0 <= t <= 12 with a stepsize of 0....
Definition gamma.F:540
global_types
Define type storing the global information of a run. Keep the amount of stored data small....
Definition global_types.F:21
hartree_local_methods
Definition hartree_local_methods.F:8
hartree_local_methods::init_coulomb_local
subroutine, public init_coulomb_local(hartree_local, natom)
...
Definition hartree_local_methods.F:68
header::dftb_header
subroutine, public dftb_header(iw)
...
Definition header.F:193
header::xtb_header
subroutine, public xtb_header(iw)
...
Definition header.F:216
header::qs_header
subroutine, public qs_header(iw)
...
Definition header.F:262
header::se_header
subroutine, public se_header(iw)
...
Definition header.F:238
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
hfx_types::hfx_create
subroutine, public hfx_create(x_data, para_env, hfx_section, atomic_kind_set, qs_kind_set, particle_set, dft_control, cell, orb_basis, ri_basis, nelectron_total, nkp_grid)
This routine allocates and initializes all types in hfx_data
Definition hfx_types.F:594
hfx_types::compare_hfx_sections
subroutine, public compare_hfx_sections(hfx_section1, hfx_section2, is_identical, same_except_frac)
Compares the non-technical parts of two HFX input section and check whether they are the same Ignore ...
Definition hfx_types.F:2953
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:250
input_constants::xc_vdw_fun_none
integer, parameter, public xc_vdw_fun_none
Definition input_constants.F:592
input_constants::dispersion_d3
integer, parameter, public dispersion_d3
Definition input_constants.F:1179
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:250
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:250
input_constants::vdw_pairpot_dftd3
integer, parameter, public vdw_pairpot_dftd3
Definition input_constants.F:595
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:250
input_constants::wfi_linear_wf_method_nr
integer, parameter, public wfi_linear_wf_method_nr
Definition input_constants.F:239
input_constants::wfi_linear_ps_method_nr
integer, parameter, public wfi_linear_ps_method_nr
Definition input_constants.F:239
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:250
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:592
input_constants::wfi_use_guess_method_nr
integer, parameter, public wfi_use_guess_method_nr
Definition input_constants.F:239
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1130
input_constants::dispersion_d3bj
integer, parameter, public dispersion_d3bj
Definition input_constants.F:1179
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:250
input_constants::do_qmmm_swave
integer, parameter, public do_qmmm_swave
Definition input_constants.F:384
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:250
input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:250
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:250
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:250
input_constants::rel_trans_atom
integer, parameter, public rel_trans_atom
Definition input_constants.F:609
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:250
input_constants::do_method_dftb
integer, parameter, public do_method_dftb
Definition input_constants.F:250
input_constants::do_qmmm_gauss
integer, parameter, public do_qmmm_gauss
Definition input_constants.F:384
input_constants::wfi_ps_method_nr
integer, parameter, public wfi_ps_method_nr
Definition input_constants.F:239
input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:603
input_constants::general_roks
integer, parameter, public general_roks
Definition input_constants.F:777
input_constants::vdw_pairpot_dftd2
integer, parameter, public vdw_pairpot_dftd2
Definition input_constants.F:595
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:250
input_constants::dispersion_d2
integer, parameter, public dispersion_d2
Definition input_constants.F:1179
input_constants::wfi_aspc_nr
integer, parameter, public wfi_aspc_nr
Definition input_constants.F:239
input_constants::do_method_xtb
integer, parameter, public do_method_xtb
Definition input_constants.F:250
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:250
input_constants::xc_vdw_fun_pairpot
integer, parameter, public xc_vdw_fun_pairpot
Definition input_constants.F:592
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:595
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition input_constants.F:250
input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:250
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:724
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:697
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:1040
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:454
kpoint_methods::kpoint_initialize
subroutine, public kpoint_initialize(kpoint, particle_set, cell)
Generate the kpoints and initialize the kpoint environment.
Definition kpoint_methods.F:105
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:266
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:512
kpoint_types::write_kpoint_info
subroutine, public write_kpoint_info(kpoint, dft_section)
Write information on the kpoints to output.
Definition kpoint_types.F:614
kpoint_types::kpoint_create
subroutine, public kpoint_create(kpoint)
Create a kpoint environment.
Definition kpoint_types.F:188
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:333
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:106
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
molecule_kind_types
Define the molecule kind structure types and the corresponding functionality.
Definition molecule_kind_types.F:16
molecule_kind_types::write_molecule_kind_set
subroutine, public write_molecule_kind_set(molecule_kind_set, subsys_section)
Write a moleculeatomic kind set data set to the output unit.
Definition molecule_kind_types.F:966
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
mp2_setup
Types needed for MP2 calculations.
Definition mp2_setup.F:14
mp2_setup::read_mp2_section
subroutine, public read_mp2_section(input, mp2_env)
...
Definition mp2_setup.F:60
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:439
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:256
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_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:116
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:61
qs_dispersion_utils::qs_write_dispersion
subroutine, public qs_write_dispersion(qs_env, dispersion_env, ounit)
...
Definition qs_dispersion_utils.F:192
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:101
qs_environment_methods
qs_environment methods that use many other modules
Definition qs_environment_methods.F:15
qs_environment_methods::qs_env_setup
subroutine, public qs_env_setup(qs_env)
initializes various components of the qs_env, that need only atomic_kind_set, cell,...
Definition qs_environment_methods.F:83
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, 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, rhs)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1035
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_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, 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, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
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)
Read the input and the database files for the setup of the QUICKSTEP environment.
Definition qs_environment.F:237
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_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:652
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:936
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:891
qs_interactions::init_se_nlradius
subroutine, public init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
...
Definition qs_interactions.F:494
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:842
qs_interactions::init_interaction_radii
subroutine, public init_interaction_radii(qs_control, qs_kind_set)
Initialize all the atomic kind radii for a given threshold value.
Definition qs_interactions.F:75
qs_interactions::write_core_charge_radii
subroutine, public write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the core charge distributions to the output unit.
Definition qs_interactions.F:597
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, 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_r3d_rs_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_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:451
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)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:864
qs_kind_types::init_gapw_nlcc
subroutine, public init_gapw_nlcc(qs_kind_set)
...
Definition qs_kind_types.F:1393
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:2799
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:3023
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:1299
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:1268
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:2697
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:3068
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_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:567
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:213
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:260
qs_rho0_methods
Definition qs_rho0_methods.F:9
qs_rho0_methods::init_rho0
subroutine, public init_rho0(local_rho_set, qs_env, gapw_control, zcore)
...
Definition qs_rho0_methods.F:348
qs_rho0_types
Definition qs_rho0_types.F:8
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::init_rho_atom
subroutine, public init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:754
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_subsys_methods
Routines that work on qs_subsys_type.
Definition qs_subsys_methods.F:12
qs_subsys_methods::qs_subsys_create
subroutine, public qs_subsys_create(subsys, para_env, root_section, force_env_section, subsys_section, use_motion_section, cp_subsys, cell, cell_ref, elkind)
Creates a qs_subsys. Optionally an existsing cp_subsys is used.
Definition qs_subsys_methods.F:72
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:171
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:299
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:520
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:153
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:599
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
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:125
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:418
xtb_parameters::xtb_parameters_init
subroutine, public xtb_parameters_init(param, element_symbol, parameter_file_path, parameter_file_name, para_env)
...
Definition xtb_parameters.F:185
xtb_parameters::init_xtb_basis
subroutine, public init_xtb_basis(param, gto_basis_set, ngauss)
...
Definition xtb_parameters.F:494
xtb_parameters::xtb_parameters_read
subroutine, public xtb_parameters_read(param, element_symbol, xtb_section)
Read atom parameters for xTB Hamiltonian from input file.
Definition xtb_parameters.F:290
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:90
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:71
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:559
cp_control_types::dftb_control_type
Definition cp_control_types.F:100
cp_control_types::gapw_control_type
Definition cp_control_types.F:198
cp_control_types::qs_control_type
Definition cp_control_types.F:325
cp_control_types::semi_empirical_control_type
Definition cp_control_types.F:173
cp_control_types::xtb_control_type
Definition cp_control_types.F:127
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:53
ewald_environment_types::ewald_environment_type
to build arrays of pointers
Definition ewald_environment_types.F:55
ewald_pw_types::ewald_pw_type
Definition ewald_pw_types.F:64
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:81
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:126
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:138
lri_environment_types::lri_environment_type
Definition lri_environment_types.F:269
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:161
molecule_types::molecule_type
Definition molecule_types.F:110
mp2_types::mp2_type
Definition mp2_types.F:317
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:31
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
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_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:135
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:43
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_rho0_types::rho0_mpole_type
Definition qs_rho0_types.F:52
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56
qs_wf_history_types::qs_wf_history_type
keeps track of the previous wavefunctions and can extrapolate them for the next step of md
Definition qs_wf_history_types.F:98
rel_control_types::rel_control_type
contains the parameters needed by a relativistic calculation
Definition rel_control_types.F:55
scf_control_types::scf_control_type
Definition scf_control_types.F:122
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:157