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qs_environment.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \par History
10!> - Merged with the Quickstep MODULE method_specification (17.01.2002,MK)
11!> - USE statements cleaned, added
12!> (25.09.2002,MK)
13!> - Added more LSD structure (01.2003,Joost VandeVondele)
14!> - New molecule data types introduced (Sep. 2003,MK)
15!> - Cleaning; getting rid of pnode (02.10.2003,MK)
16!> - Sub-system setup added (08.10.2003,MK)
17!> \author MK (18.05.2000)
18! **************************************************************************************************
19MODULE qs_environment
20 USE almo_scf_env_methods, ONLY: almo_scf_env_create
21 USE atom_kind_orbitals, ONLY: calculate_atomic_relkin
22 USE atomic_kind_types, ONLY: atomic_kind_type
23 USE auto_basis, ONLY: create_lri_aux_basis_set,&
24 create_ri_aux_basis_set
25 USE basis_set_container_types, ONLY: add_basis_set_to_container
26 USE basis_set_types, ONLY: basis_sort_zet,&
27 create_primitive_basis_set,&
28 deallocate_gto_basis_set,&
29 gto_basis_set_type
30 USE bibliography, ONLY: iannuzzi2006,&
31 iannuzzi2007,&
32 cite_reference,&
33 cp2kqs2020
34 USE cell_types, ONLY: cell_type
35 USE cp_blacs_env, ONLY: cp_blacs_env_create,&
36 cp_blacs_env_release,&
37 cp_blacs_env_type
38 USE cp_control_types, ONLY: dft_control_type,&
39 dftb_control_type,&
40 gapw_control_type,&
41 qs_control_type,&
42 semi_empirical_control_type,&
43 xtb_control_type
44 USE cp_control_utils, ONLY: &
45 read_ddapc_section, read_dft_control, read_mgrid_section, read_qs_section, &
46 read_rixs_control, read_tddfpt2_control, write_admm_control, write_dft_control, &
47 write_qs_control
48 USE cp_ddapc_types, ONLY: cp_ddapc_ewald_create
49 USE cp_log_handling, ONLY: cp_get_default_logger,&
50 cp_logger_get_default_io_unit,&
51 cp_logger_type
52 USE cp_output_handling, ONLY: cp_p_file,&
53 cp_print_key_finished_output,&
54 cp_print_key_should_output,&
55 cp_print_key_unit_nr
56 USE cp_subsys_types, ONLY: cp_subsys_type
57 USE cp_symmetry, ONLY: write_symmetry
58 USE distribution_1d_types, ONLY: distribution_1d_release,&
59 distribution_1d_type
60 USE distribution_methods, ONLY: distribute_molecules_1d
61 USE ec_env_types, ONLY: energy_correction_type
62 USE ec_environment, ONLY: ec_env_create,&
63 ec_write_input
64 USE et_coupling_types, ONLY: et_coupling_create
65 USE ewald_environment_types, ONLY: ewald_env_create,&
66 ewald_env_get,&
67 ewald_env_set,&
68 ewald_environment_type,&
69 read_ewald_section,&
70 read_ewald_section_tb
71 USE ewald_pw_methods, ONLY: ewald_pw_grid_update
72 USE ewald_pw_types, ONLY: ewald_pw_create,&
73 ewald_pw_type
74 USE exstates_types, ONLY: excited_energy_type,&
75 exstate_create
76 USE external_potential_types, ONLY: get_potential,&
77 init_potential,&
78 set_potential
79 USE fist_nonbond_env_types, ONLY: fist_nonbond_env_create,&
80 fist_nonbond_env_type
81 USE gamma, ONLY: init_md_ftable
82 USE global_types, ONLY: global_environment_type
83 USE hartree_local_methods, ONLY: init_coulomb_local
84 USE header, ONLY: dftb_header,&
85 qs_header,&
86 se_header,&
87 tblite_header,&
88 xtb_header
89 USE hfx_types, ONLY: compare_hfx_sections,&
90 hfx_create
91 USE input_constants, ONLY: &
92 dispersion_d2, dispersion_d3, dispersion_d3bj, do_et_ddapc, do_method_am1, do_method_dftb, &
93 do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, do_method_mndo, &
94 do_method_mndod, do_method_ofgpw, do_method_pdg, do_method_pm3, do_method_pm6, &
95 do_method_pm6fm, do_method_pnnl, do_method_rigpw, do_method_rm1, do_method_xtb, &
96 do_qmmm_gauss, do_qmmm_swave, general_roks, hden_atomic, kg_tnadd_embed_ri, rel_none, &
97 rel_trans_atom, vdw_pairpot_dftd2, vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, &
98 vdw_pairpot_dftd4, wfi_aspc_nr, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, &
99 wfi_ps_method_nr, wfi_use_guess_method_nr, xc_vdw_fun_none, xc_vdw_fun_nonloc, &
100 xc_vdw_fun_pairpot, xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
101 USE input_section_types, ONLY: section_vals_get,&
102 section_vals_get_subs_vals,&
103 section_vals_type,&
104 section_vals_val_get
105 USE kg_environment, ONLY: kg_env_create
106 USE kinds, ONLY: default_string_length,&
107 dp
108 USE kpoint_methods, ONLY: kpoint_env_initialize,&
109 kpoint_initialize,&
110 kpoint_initialize_mos
111 USE kpoint_types, ONLY: get_kpoint_info,&
112 kpoint_create,&
113 kpoint_type,&
114 read_kpoint_section,&
115 write_kpoint_info
116 USE lri_environment_init, ONLY: lri_env_basis,&
117 lri_env_init
118 USE lri_environment_types, ONLY: lri_environment_type
119 USE machine, ONLY: m_flush
120 USE mathconstants, ONLY: pi
121 USE message_passing, ONLY: mp_para_env_type
122 USE molecule_kind_types, ONLY: molecule_kind_type,&
123 write_molecule_kind_set
124 USE molecule_types, ONLY: molecule_type
125 USE mp2_setup, ONLY: read_mp2_section
126 USE mp2_types, ONLY: mp2_env_create,&
127 mp2_type
128 USE multipole_types, ONLY: do_multipole_none
129 USE orbital_pointers, ONLY: init_orbital_pointers
130 USE orbital_transformation_matrices, ONLY: init_spherical_harmonics
131 USE particle_methods, ONLY: write_particle_distances,&
132 write_qs_particle_coordinates,&
133 write_structure_data
134 USE particle_types, ONLY: particle_type
135 USE pw_env_types, ONLY: pw_env_type
136 USE qmmm_types_low, ONLY: qmmm_env_qm_type
137 USE qs_basis_rotation_methods, ONLY: qs_basis_rotation
138 USE qs_dftb_parameters, ONLY: qs_dftb_param_init
139 USE qs_dftb_types, ONLY: qs_dftb_pairpot_type
140 USE qs_dispersion_nonloc, ONLY: qs_dispersion_nonloc_init
141 USE qs_dispersion_pairpot, ONLY: qs_dispersion_pairpot_init
142 USE qs_dispersion_types, ONLY: qs_dispersion_type
143 USE qs_dispersion_utils, ONLY: qs_dispersion_env_set,&
144 qs_write_dispersion
145 USE qs_energy_types, ONLY: allocate_qs_energy,&
146 qs_energy_type
147 USE qs_environment_methods, ONLY: qs_env_setup
148 USE qs_environment_types, ONLY: get_qs_env,&
149 qs_environment_type,&
150 set_qs_env
151 USE qs_force_types, ONLY: qs_force_type
152 USE qs_gcp_types, ONLY: qs_gcp_type
153 USE qs_gcp_utils, ONLY: qs_gcp_env_set,&
154 qs_gcp_init
155 USE qs_harris_types, ONLY: harris_rhoin_init,&
156 harris_type
157 USE qs_harris_utils, ONLY: harris_env_create,&
158 harris_write_input
159 USE qs_interactions, ONLY: init_interaction_radii,&
160 init_se_nlradius,&
161 write_core_charge_radii,&
162 write_paw_radii,&
163 write_pgf_orb_radii,&
164 write_ppl_radii,&
165 write_ppnl_radii
166 USE qs_kind_types, ONLY: &
167 check_qs_kind_set, get_qs_kind, get_qs_kind_set, init_gapw_basis_set, init_gapw_nlcc, &
168 init_qs_kind_set, qs_kind_type, set_qs_kind, write_gto_basis_sets, write_qs_kind_set
169 USE qs_ks_types, ONLY: qs_ks_env_create,&
170 qs_ks_env_type,&
171 set_ks_env
172 USE qs_local_rho_types, ONLY: local_rho_type
173 USE qs_mo_types, ONLY: allocate_mo_set,&
174 mo_set_type
175 USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
176 USE qs_rho0_methods, ONLY: init_rho0
177 USE qs_rho0_types, ONLY: rho0_mpole_type
178 USE qs_rho_atom_methods, ONLY: init_rho_atom
179 USE qs_rho_atom_types, ONLY: rho_atom_type
180 USE qs_subsys_methods, ONLY: qs_subsys_create
181 USE qs_subsys_types, ONLY: qs_subsys_get,&
182 qs_subsys_set,&
183 qs_subsys_type
184 USE qs_wf_history_methods, ONLY: wfi_create,&
185 wfi_create_for_kp
186 USE qs_wf_history_types, ONLY: qs_wf_history_type,&
187 wfi_release
188 USE rel_control_types, ONLY: rel_c_create,&
189 rel_c_read_parameters,&
190 rel_control_type
191 USE scf_control_types, ONLY: scf_c_create,&
192 scf_c_read_parameters,&
193 scf_c_write_parameters,&
194 scf_control_type
195 USE semi_empirical_expns3_methods, ONLY: semi_empirical_expns3_setup
196 USE semi_empirical_int_arrays, ONLY: init_se_intd_array
197 USE semi_empirical_mpole_methods, ONLY: nddo_mpole_setup
198 USE semi_empirical_mpole_types, ONLY: nddo_mpole_type
199 USE semi_empirical_store_int_types, ONLY: semi_empirical_si_create,&
200 semi_empirical_si_type
201 USE semi_empirical_types, ONLY: se_taper_create,&
202 se_taper_type
203 USE semi_empirical_utils, ONLY: se_cutoff_compatible
204 USE tblite_interface, ONLY: tb_get_basis,&
205 tb_init_geometry,&
206 tb_init_wf,&
207 tb_set_calculator
208 USE transport, ONLY: transport_env_create
209 USE xtb_parameters, ONLY: init_xtb_basis,&
210 xtb_parameters_init,&
211 xtb_parameters_set
212 USE xtb_potentials, ONLY: xtb_pp_radius
213 USE xtb_types, ONLY: allocate_xtb_atom_param,&
214 set_xtb_atom_param
215#include "./base/base_uses.f90"
216
217 IMPLICIT NONE
218
219 PRIVATE
220
221 ! *** Global parameters ***
222 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment'
223
224 ! *** Public subroutines ***
225 PUBLIC :: qs_init
226
227CONTAINS
228
229! **************************************************************************************************
230!> \brief Read the input and the database files for the setup of the
231!> QUICKSTEP environment.
232!> \param qs_env ...
233!> \param para_env ...
234!> \param root_section ...
235!> \param globenv ...
236!> \param cp_subsys ...
237!> \param kpoint_env ...
238!> \param cell ...
239!> \param cell_ref ...
240!> \param qmmm ...
241!> \param qmmm_env_qm ...
242!> \param force_env_section ...
243!> \param subsys_section ...
244!> \param use_motion_section ...
245!> \param silent ...
246!> \author Creation (22.05.2000,MK)
247! **************************************************************************************************
248 SUBROUTINE qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, cell, cell_ref, &
249 qmmm, qmmm_env_qm, force_env_section, subsys_section, &
250 use_motion_section, silent)
251
252 TYPE(qs_environment_type), POINTER :: qs_env
253 TYPE(mp_para_env_type), POINTER :: para_env
254 TYPE(section_vals_type), OPTIONAL, POINTER :: root_section
255 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
256 TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
257 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoint_env
258 TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
259 LOGICAL, INTENT(IN), OPTIONAL :: qmmm
260 TYPE(qmmm_env_qm_type), OPTIONAL, POINTER :: qmmm_env_qm
261 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
262 LOGICAL, INTENT(IN) :: use_motion_section
263 LOGICAL, INTENT(IN), OPTIONAL :: silent
264
265 CHARACTER(LEN=default_string_length) :: basis_type
266 INTEGER :: ikind, method_id, nelectron_total, &
267 nkind, nkp_grid(3)
268 LOGICAL :: do_admm_rpa, do_ec_hfx, do_et, do_exx, do_hfx, do_kpoints, is_identical, is_semi, &
269 mp2_present, my_qmmm, qmmm_decoupl, same_except_frac, use_ref_cell
270 REAL(kind=dp), DIMENSION(:, :), POINTER :: rtmat
271 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
272 TYPE(cell_type), POINTER :: my_cell, my_cell_ref
273 TYPE(cp_blacs_env_type), POINTER :: blacs_env
274 TYPE(dft_control_type), POINTER :: dft_control
275 TYPE(distribution_1d_type), POINTER :: local_particles
276 TYPE(energy_correction_type), POINTER :: ec_env
277 TYPE(excited_energy_type), POINTER :: exstate_env
278 TYPE(harris_type), POINTER :: harris_env
279 TYPE(kpoint_type), POINTER :: kpoints
280 TYPE(lri_environment_type), POINTER :: lri_env
281 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
282 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
283 TYPE(qs_ks_env_type), POINTER :: ks_env
284 TYPE(qs_subsys_type), POINTER :: subsys
285 TYPE(qs_wf_history_type), POINTER :: wf_history
286 TYPE(rel_control_type), POINTER :: rel_control
287 TYPE(scf_control_type), POINTER :: scf_control
288 TYPE(section_vals_type), POINTER :: dft_section, ec_hfx_section, ec_section, &
289 et_coupling_section, hfx_section, kpoint_section, mp2_section, rpa_hfx_section, &
290 transport_section
291
292 NULLIFY (my_cell, my_cell_ref, atomic_kind_set, particle_set, &
293 qs_kind_set, kpoint_section, dft_section, ec_section, &
294 subsys, ks_env, dft_control, blacs_env)
295
296 CALL set_qs_env(qs_env, input=force_env_section)
297 IF (.NOT. ASSOCIATED(subsys_section)) THEN
298 subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
299 END IF
300
301 ! QMMM
302 my_qmmm = .false.
303 IF (PRESENT(qmmm)) my_qmmm = qmmm
304 qmmm_decoupl = .false.
305 IF (PRESENT(qmmm_env_qm)) THEN
306 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
307 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
308 ! For GAUSS/SWAVE methods there could be a DDAPC decoupling requested
309 qmmm_decoupl = my_qmmm .AND. qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole
310 END IF
311 qs_env%qmmm_env_qm => qmmm_env_qm
312 END IF
313 CALL set_qs_env(qs_env=qs_env, qmmm=my_qmmm)
314
315 ! Possibly initialize arrays for SE
316 CALL section_vals_val_get(force_env_section, "DFT%QS%METHOD", i_val=method_id)
317 SELECT CASE (method_id)
318 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
319 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
320 CALL init_se_intd_array()
321 is_semi = .true.
322 CASE (do_method_xtb, do_method_dftb)
323 is_semi = .true.
324 CASE DEFAULT
325 is_semi = .false.
326 END SELECT
327
328 ALLOCATE (subsys)
329 CALL qs_subsys_create(subsys, para_env, &
330 force_env_section=force_env_section, &
331 subsys_section=subsys_section, &
332 use_motion_section=use_motion_section, &
333 root_section=root_section, &
334 cp_subsys=cp_subsys, cell=cell, cell_ref=cell_ref, &
335 elkind=is_semi, silent=silent)
336
337 ALLOCATE (ks_env)
338 CALL qs_ks_env_create(ks_env)
339 CALL set_ks_env(ks_env, subsys=subsys)
340 CALL set_qs_env(qs_env, ks_env=ks_env)
341
342 CALL qs_subsys_get(subsys, &
343 cell=my_cell, &
344 cell_ref=my_cell_ref, &
345 use_ref_cell=use_ref_cell, &
346 atomic_kind_set=atomic_kind_set, &
347 qs_kind_set=qs_kind_set, &
348 particle_set=particle_set)
349
350 CALL set_ks_env(ks_env, para_env=para_env)
351 IF (PRESENT(globenv)) THEN
352 CALL cp_blacs_env_create(blacs_env, para_env, globenv%blacs_grid_layout, &
353 globenv%blacs_repeatable)
354 ELSE
355 CALL cp_blacs_env_create(blacs_env, para_env)
356 END IF
357 CALL set_ks_env(ks_env, blacs_env=blacs_env)
358 CALL cp_blacs_env_release(blacs_env)
359
360 ! *** Setup the grids for the G-space Interpolation if any
361 CALL cp_ddapc_ewald_create(qs_env%cp_ddapc_ewald, qmmm_decoupl, my_cell, &
362 force_env_section, subsys_section, para_env)
363
364 ! kpoints
365 IF (PRESENT(kpoint_env)) THEN
366 kpoints => kpoint_env
367 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
368 CALL kpoint_initialize(kpoints, particle_set, my_cell)
369 ELSE
370 NULLIFY (kpoints)
371 CALL kpoint_create(kpoints)
372 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
373 kpoint_section => section_vals_get_subs_vals(qs_env%input, "DFT%KPOINTS")
374 CALL read_kpoint_section(kpoints, kpoint_section, my_cell%hmat)
375 CALL kpoint_initialize(kpoints, particle_set, my_cell)
376 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
377 CALL write_kpoint_info(kpoints, dft_section)
378 END IF
379
380 CALL qs_init_subsys(qs_env, para_env, subsys, my_cell, my_cell_ref, use_ref_cell, &
381 subsys_section, silent=silent)
382
383 CALL get_qs_env(qs_env, dft_control=dft_control)
384 IF (method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
385 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
386 CALL lri_env_basis("LRI", qs_env, lri_env, qs_kind_set)
387 ELSE IF (method_id == do_method_rigpw) THEN
388 CALL cp_warn(__location__, "Experimental code: "// &
389 "RIGPW should only be used for testing.")
390 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
391 CALL lri_env_basis("RI", qs_env, lri_env, qs_kind_set)
392 END IF
393
394 IF (my_qmmm .AND. PRESENT(qmmm_env_qm) .AND. .NOT. dft_control%qs_control%commensurate_mgrids) THEN
395 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
396 CALL cp_abort(__location__, "QM/MM with coupling GAUSS or S-WAVE requires "// &
397 "keyword FORCE_EVAL/DFT/MGRID/COMMENSURATE to be enabled.")
398 END IF
399 END IF
400
401 ! more kpoint stuff
402 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints, blacs_env=blacs_env)
403 IF (do_kpoints) THEN
404 CALL kpoint_env_initialize(kpoints, para_env, blacs_env, with_aux_fit=dft_control%do_admm)
405 CALL kpoint_initialize_mos(kpoints, qs_env%mos)
406 CALL get_qs_env(qs_env=qs_env, wf_history=wf_history)
407 CALL wfi_create_for_kp(wf_history)
408 END IF
409 ! basis set symmetry rotations
410 IF (do_kpoints) THEN
411 CALL qs_basis_rotation(qs_env, kpoints)
412 END IF
413
414 do_hfx = .false.
415 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
416 CALL section_vals_get(hfx_section, explicit=do_hfx)
417 CALL get_qs_env(qs_env, dft_control=dft_control, scf_control=scf_control, nelectron_total=nelectron_total)
418 IF (do_hfx) THEN
419 ! Retrieve particle_set and atomic_kind_set (needed for both kinds of initialization)
420 nkp_grid = 1
421 IF (do_kpoints) CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid)
422 IF (dft_control%do_admm) THEN
423 basis_type = 'AUX_FIT'
424 ELSE
425 basis_type = 'ORB'
426 END IF
427 CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
428 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
429 nelectron_total=nelectron_total, nkp_grid=nkp_grid)
430 END IF
431
432 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
433 CALL section_vals_get(mp2_section, explicit=mp2_present)
434 IF (mp2_present) THEN
435 cpassert(ASSOCIATED(qs_env%mp2_env))
436 CALL read_mp2_section(qs_env%input, qs_env%mp2_env)
437 ! create the EXX section if necessary
438 do_exx = .false.
439 rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
440 CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
441 IF (do_exx) THEN
442
443 ! do_exx in call of hfx_create decides whether to go without ADMM (do_exx=.TRUE.) or with
444 ! ADMM (do_exx=.FALSE.)
445 CALL section_vals_val_get(mp2_section, "RI_RPA%ADMM", l_val=do_admm_rpa)
446
447 ! Reuse the HFX integrals from the qs_env if applicable
448 qs_env%mp2_env%ri_rpa%reuse_hfx = .true.
449 IF (.NOT. do_hfx) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
450 CALL compare_hfx_sections(hfx_section, rpa_hfx_section, is_identical, same_except_frac)
451 IF (.NOT. (is_identical .OR. same_except_frac)) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
452 IF (dft_control%do_admm .AND. .NOT. do_admm_rpa) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
453
454 IF (.NOT. qs_env%mp2_env%ri_rpa%reuse_hfx) THEN
455 IF (do_admm_rpa) THEN
456 basis_type = 'AUX_FIT'
457 ELSE
458 basis_type = 'ORB'
459 END IF
460 CALL hfx_create(qs_env%mp2_env%ri_rpa%x_data, para_env, rpa_hfx_section, atomic_kind_set, &
461 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
462 nelectron_total=nelectron_total)
463 ELSE
464 qs_env%mp2_env%ri_rpa%x_data => qs_env%x_data
465 END IF
466 END IF
467 END IF
468
469 IF (dft_control%qs_control%do_kg) THEN
470 CALL cite_reference(iannuzzi2006)
471 CALL kg_env_create(qs_env, qs_env%kg_env, qs_kind_set, qs_env%input)
472 END IF
473
474 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
475 CALL section_vals_val_get(dft_section, "EXCITED_STATES%_SECTION_PARAMETERS_", &
476 l_val=qs_env%excited_state)
477 NULLIFY (exstate_env)
478 CALL exstate_create(exstate_env, qs_env%excited_state, dft_section)
479 CALL set_qs_env(qs_env, exstate_env=exstate_env)
480
481 et_coupling_section => section_vals_get_subs_vals(qs_env%input, &
482 "PROPERTIES%ET_COUPLING")
483 CALL section_vals_get(et_coupling_section, explicit=do_et)
484 IF (do_et) CALL et_coupling_create(qs_env%et_coupling)
485
486 transport_section => section_vals_get_subs_vals(qs_env%input, "DFT%TRANSPORT")
487 CALL section_vals_get(transport_section, explicit=qs_env%do_transport)
488 IF (qs_env%do_transport) THEN
489 CALL transport_env_create(qs_env)
490 END IF
491
492 CALL get_qs_env(qs_env, harris_env=harris_env)
493 IF (qs_env%harris_method) THEN
494 ! initialize the Harris input density and potential integrals
495 CALL get_qs_env(qs_env, local_particles=local_particles)
496 CALL harris_rhoin_init(harris_env%rhoin, "RHOIN", qs_kind_set, atomic_kind_set, &
497 local_particles, dft_control%nspins)
498 ! Print information of the HARRIS section
499 CALL harris_write_input(harris_env)
500 END IF
501
502 NULLIFY (ec_env)
503 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
504 CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%_SECTION_PARAMETERS_", &
505 l_val=qs_env%energy_correction)
506 ec_section => section_vals_get_subs_vals(qs_env%input, "DFT%ENERGY_CORRECTION")
507 CALL ec_env_create(qs_env, ec_env, dft_section, ec_section)
508 CALL set_qs_env(qs_env, ec_env=ec_env)
509
510 IF (qs_env%energy_correction) THEN
511 ! Energy correction with Hartree-Fock exchange
512 ec_hfx_section => section_vals_get_subs_vals(ec_section, "XC%HF")
513 CALL section_vals_get(ec_hfx_section, explicit=do_ec_hfx)
514
515 IF (ec_env%do_ec_hfx) THEN
516
517 ! Hybrid functionals require same basis
518 IF (ec_env%basis_inconsistent) THEN
519 CALL cp_abort(__location__, &
520 "Energy correction methods with hybrid functionals: "// &
521 "correction and ground state need to use the same basis. "// &
522 "Checked by comparing basis set names only.")
523 END IF
524
525 ! Similar to RPA_HFX we can check if HFX integrals from the qs_env can be reused
526 IF (ec_env%do_ec_admm .AND. .NOT. dft_control%do_admm) THEN
527 CALL cp_abort(__location__, "Need an ADMM input section for ADMM EC to work")
528 END IF
529
530 ec_env%reuse_hfx = .true.
531 IF (.NOT. do_hfx) ec_env%reuse_hfx = .false.
532 CALL compare_hfx_sections(hfx_section, ec_hfx_section, is_identical, same_except_frac)
533 IF (.NOT. (is_identical .OR. same_except_frac)) ec_env%reuse_hfx = .false.
534 IF (dft_control%do_admm .AND. .NOT. ec_env%do_ec_admm) ec_env%reuse_hfx = .false.
535
536 IF (.NOT. ec_env%reuse_hfx) THEN
537 IF (ec_env%do_ec_admm) THEN
538 basis_type = 'AUX_FIT'
539 ELSE
540 basis_type = 'ORB'
541 END IF
542 CALL hfx_create(ec_env%x_data, para_env, ec_hfx_section, atomic_kind_set, &
543 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
544 nelectron_total=nelectron_total)
545 ELSE
546 ec_env%x_data => qs_env%x_data
547 END IF
548 END IF
549
550 ! Print information of the EC section
551 CALL ec_write_input(ec_env)
552
553 END IF
554
555 IF (dft_control%qs_control%do_almo_scf) THEN
556 CALL almo_scf_env_create(qs_env)
557 END IF
558
559 ! see if we have atomic relativistic corrections
560 CALL get_qs_env(qs_env, rel_control=rel_control)
561 IF (rel_control%rel_method /= rel_none) THEN
562 IF (rel_control%rel_transformation == rel_trans_atom) THEN
563 nkind = SIZE(atomic_kind_set)
564 DO ikind = 1, nkind
565 NULLIFY (rtmat)
566 CALL calculate_atomic_relkin(atomic_kind_set(ikind), qs_kind_set(ikind), rel_control, rtmat)
567 IF (ASSOCIATED(rtmat)) CALL set_qs_kind(qs_kind_set(ikind), reltmat=rtmat)
568 END DO
569 END IF
570 END IF
571
572 END SUBROUTINE qs_init
573
574! **************************************************************************************************
575!> \brief Initialize the qs environment (subsys)
576!> \param qs_env ...
577!> \param para_env ...
578!> \param subsys ...
579!> \param cell ...
580!> \param cell_ref ...
581!> \param use_ref_cell ...
582!> \param subsys_section ...
583!> \param silent ...
584!> \author Creation (22.05.2000,MK)
585! **************************************************************************************************
586 SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell, subsys_section, &
587 silent)
588
589 TYPE(qs_environment_type), POINTER :: qs_env
590 TYPE(mp_para_env_type), POINTER :: para_env
591 TYPE(qs_subsys_type), POINTER :: subsys
592 TYPE(cell_type), POINTER :: cell, cell_ref
593 LOGICAL, INTENT(in) :: use_ref_cell
594 TYPE(section_vals_type), POINTER :: subsys_section
595 LOGICAL, INTENT(in), OPTIONAL :: silent
596
597 CHARACTER(len=*), PARAMETER :: routinen = 'qs_init_subsys'
598
599 CHARACTER(len=2) :: element_symbol
600 INTEGER :: gfn_type, handle, ikind, ispin, iw, lmax_sphere, maxl, maxlgto, maxlgto_lri, &
601 maxlppl, maxlppnl, method_id, multiplicity, my_ival, n_ao, n_mo_add, natom, nelectron, &
602 ngauss, nkind, output_unit, sort_basis, tnadd_method
603 INTEGER, DIMENSION(2) :: n_mo, nelectron_spin
604 INTEGER, DIMENSION(5) :: occ
605 LOGICAL :: all_potential_present, be_silent, do_kpoints, do_ri_hfx, do_ri_mp2, do_ri_rpa, &
606 do_ri_sos_mp2, do_rpa_ri_exx, do_wfc_im_time, e1terms, has_unit_metric, lribas, &
607 mp2_present, orb_gradient
608 REAL(kind=dp) :: alpha, ccore, ewald_rcut, fxx, maxocc, &
609 rcut, total_zeff_corr, verlet_skin, &
610 zeff_correction
611 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
612 TYPE(cp_logger_type), POINTER :: logger
613 TYPE(dft_control_type), POINTER :: dft_control
614 TYPE(dftb_control_type), POINTER :: dftb_control
615 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
616 TYPE(ewald_environment_type), POINTER :: ewald_env
617 TYPE(ewald_pw_type), POINTER :: ewald_pw
618 TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env
619 TYPE(gapw_control_type), POINTER :: gapw_control
620 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, &
621 rhoin_basis, ri_aux_basis_set, &
622 ri_hfx_basis, ri_xas_basis, &
623 tmp_basis_set
624 TYPE(harris_type), POINTER :: harris_env
625 TYPE(local_rho_type), POINTER :: local_rho_set
626 TYPE(lri_environment_type), POINTER :: lri_env
627 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
628 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
629 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
630 TYPE(mp2_type), POINTER :: mp2_env
631 TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole
632 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
633 TYPE(pw_env_type), POINTER :: pw_env
634 TYPE(qs_control_type), POINTER :: qs_control
635 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
636 POINTER :: dftb_potential
637 TYPE(qs_dispersion_type), POINTER :: dispersion_env
638 TYPE(qs_energy_type), POINTER :: energy
639 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
640 TYPE(qs_gcp_type), POINTER :: gcp_env
641 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
642 TYPE(qs_kind_type), POINTER :: qs_kind
643 TYPE(qs_ks_env_type), POINTER :: ks_env
644 TYPE(qs_wf_history_type), POINTER :: wf_history
645 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
646 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
647 TYPE(scf_control_type), POINTER :: scf_control
648 TYPE(se_taper_type), POINTER :: se_taper
649 TYPE(section_vals_type), POINTER :: dft_section, et_coupling_section, et_ddapc_section, &
650 ewald_section, harris_section, lri_section, mp2_section, nl_section, poisson_section, &
651 pp_section, print_section, qs_section, rixs_section, se_section, tddfpt_section, &
652 xc_section
653 TYPE(semi_empirical_control_type), POINTER :: se_control
654 TYPE(semi_empirical_si_type), POINTER :: se_store_int_env
655 TYPE(xtb_control_type), POINTER :: xtb_control
656
657 CALL timeset(routinen, handle)
658 NULLIFY (logger)
659 logger => cp_get_default_logger()
660 output_unit = cp_logger_get_default_io_unit(logger)
661
662 be_silent = .false.
663 IF (PRESENT(silent)) be_silent = silent
664
665 CALL cite_reference(cp2kqs2020)
666
667 ! Initialise the Quickstep environment
668 NULLIFY (mos, se_taper)
669 NULLIFY (dft_control)
670 NULLIFY (energy)
671 NULLIFY (force)
672 NULLIFY (local_molecules)
673 NULLIFY (local_particles)
674 NULLIFY (scf_control)
675 NULLIFY (dft_section)
676 NULLIFY (et_coupling_section)
677 NULLIFY (ks_env)
678 NULLIFY (mos_last_converged)
679 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
680 qs_section => section_vals_get_subs_vals(dft_section, "QS")
681 et_coupling_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%ET_COUPLING")
682 ! reimplemented TDDFPT
683 tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
684 rixs_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%RIXS")
685
686 CALL qs_subsys_get(subsys, particle_set=particle_set, &
687 qs_kind_set=qs_kind_set, &
688 atomic_kind_set=atomic_kind_set, &
689 molecule_set=molecule_set, &
690 molecule_kind_set=molecule_kind_set)
691
692 ! *** Read the input section with the DFT control parameters ***
693 CALL read_dft_control(dft_control, dft_section)
694
695 ! set periodicity flag
696 dft_control%qs_control%periodicity = sum(cell%perd)
697
698 ! Read the input section with the Quickstep control parameters
699 CALL read_qs_section(dft_control%qs_control, qs_section)
700
701 ! *** Print the Quickstep program banner (copyright and version number) ***
702 IF (.NOT. be_silent) THEN
703 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PROGRAM_BANNER", extension=".Log")
704 CALL section_vals_val_get(qs_section, "METHOD", i_val=method_id)
705 SELECT CASE (method_id)
706 CASE DEFAULT
707 CALL qs_header(iw)
708 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
709 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
710 CALL se_header(iw)
711 CASE (do_method_dftb)
712 CALL dftb_header(iw)
713 CASE (do_method_xtb)
714 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
715 CALL tblite_header(iw, dft_control%qs_control%xtb_control%tblite_method)
716 ELSE
717 gfn_type = dft_control%qs_control%xtb_control%gfn_type
718 CALL xtb_header(iw, gfn_type)
719 END IF
720 END SELECT
721 CALL cp_print_key_finished_output(iw, logger, dft_section, &
722 "PRINT%PROGRAM_BANNER")
723 END IF
724
725 IF (dft_control%do_sccs .AND. dft_control%qs_control%gapw) THEN
726 cpabort("SCCS is not yet implemented with GAPW")
727 END IF
728 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
729 IF (do_kpoints) THEN
730 ! reset some of the settings for wfn extrapolation for kpoints
731 SELECT CASE (dft_control%qs_control%wf_interpolation_method_nr)
732 CASE (wfi_linear_wf_method_nr, wfi_linear_ps_method_nr, wfi_ps_method_nr, wfi_aspc_nr)
733 dft_control%qs_control%wf_interpolation_method_nr = wfi_use_guess_method_nr
734 END SELECT
735 END IF
736
737 ! ******* check if any kind of electron transfer calculation has to be performed
738 CALL section_vals_val_get(et_coupling_section, "TYPE_OF_CONSTRAINT", i_val=my_ival)
739 dft_control%qs_control%et_coupling_calc = .false.
740 IF (my_ival == do_et_ddapc) THEN
741 et_ddapc_section => section_vals_get_subs_vals(et_coupling_section, "DDAPC_RESTRAINT_A")
742 dft_control%qs_control%et_coupling_calc = .true.
743 dft_control%qs_control%ddapc_restraint = .true.
744 CALL read_ddapc_section(dft_control%qs_control, ddapc_restraint_section=et_ddapc_section)
745 END IF
746
747 CALL read_mgrid_section(dft_control%qs_control, dft_section)
748
749 ! reimplemented TDDFPT
750 CALL read_tddfpt2_control(dft_control%tddfpt2_control, tddfpt_section, dft_control%qs_control)
751
752 ! rixs
753 CALL section_vals_get(rixs_section, explicit=qs_env%do_rixs)
754 IF (qs_env%do_rixs) THEN
755 CALL read_rixs_control(dft_control%rixs_control, rixs_section, dft_control%qs_control)
756 END IF
757
758 ! Create relativistic control section
759 block
760 TYPE(rel_control_type), POINTER :: rel_control
761 ALLOCATE (rel_control)
762 CALL rel_c_create(rel_control)
763 CALL rel_c_read_parameters(rel_control, dft_section)
764 CALL set_qs_env(qs_env, rel_control=rel_control)
765 END block
766
767 ! *** Read DFTB parameter files ***
768 IF (dft_control%qs_control%method_id == do_method_dftb) THEN
769 NULLIFY (ewald_env, ewald_pw, dftb_potential)
770 dftb_control => dft_control%qs_control%dftb_control
771 CALL qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, &
772 subsys_section=subsys_section, para_env=para_env)
773 CALL set_qs_env(qs_env, dftb_potential=dftb_potential)
774 ! check for Ewald
775 IF (dftb_control%do_ewald) THEN
776 ALLOCATE (ewald_env)
777 CALL ewald_env_create(ewald_env, para_env)
778 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
779 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
780 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
781 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
782 CALL get_qs_kind_set(qs_kind_set, basis_rcut=ewald_rcut)
783 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat)
784 ALLOCATE (ewald_pw)
785 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
786 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
787 END IF
788 ELSEIF (dft_control%qs_control%method_id == do_method_xtb) THEN
789 ! *** Read xTB parameter file ***
790 xtb_control => dft_control%qs_control%xtb_control
791 CALL get_qs_env(qs_env, nkind=nkind)
792 IF (xtb_control%do_tblite) THEN
793 ! put geometry to tblite
794 CALL tb_init_geometry(qs_env, qs_env%tb_tblite)
795 ! select tblite method
796 CALL tb_set_calculator(qs_env%tb_tblite, xtb_control%tblite_method)
797 !set up wave function
798 CALL tb_init_wf(qs_env%tb_tblite)
799 !get basis set
800 DO ikind = 1, nkind
801 qs_kind => qs_kind_set(ikind)
802 ! Setup proper xTB parameters
803 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
804 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
805 ! Set default parameters
806 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
807
808 NULLIFY (tmp_basis_set)
809 CALL tb_get_basis(qs_env%tb_tblite, tmp_basis_set, element_symbol, qs_kind%xtb_parameter, occ)
810 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
811 CALL set_xtb_atom_param(qs_kind%xtb_parameter, occupation=occ)
812
813 !setting the potential for the computation
814 zeff_correction = 0.0_dp
815 CALL init_potential(qs_kind%all_potential, itype="BARE", &
816 zeff=real(sum(occ), dp), zeff_correction=zeff_correction)
817 END DO
818 ELSE
819 NULLIFY (ewald_env, ewald_pw)
820 DO ikind = 1, nkind
821 qs_kind => qs_kind_set(ikind)
822 ! Setup proper xTB parameters
823 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
824 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
825 ! Set default parameters
826 gfn_type = dft_control%qs_control%xtb_control%gfn_type
827 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
828 CALL xtb_parameters_init(qs_kind%xtb_parameter, gfn_type, element_symbol, &
829 xtb_control%parameter_file_path, xtb_control%parameter_file_name, &
830 para_env)
831 ! set dependent parameters
832 CALL xtb_parameters_set(qs_kind%xtb_parameter)
833 ! Generate basis set
834 NULLIFY (tmp_basis_set)
835 IF (qs_kind%xtb_parameter%z == 1) THEN
836 ! special case hydrogen
837 ngauss = xtb_control%h_sto_ng
838 ELSE
839 ngauss = xtb_control%sto_ng
840 END IF
841 IF (qs_kind%xtb_parameter%defined) THEN
842 CALL init_xtb_basis(qs_kind%xtb_parameter, tmp_basis_set, ngauss)
843 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
844 ELSE
845 CALL set_qs_kind(qs_kind, ghost=.true.)
846 IF (ASSOCIATED(qs_kind%all_potential)) THEN
847 DEALLOCATE (qs_kind%all_potential%elec_conf)
848 DEALLOCATE (qs_kind%all_potential)
849 END IF
850 END IF
851 ! potential
852 IF (qs_kind%xtb_parameter%defined) THEN
853 zeff_correction = 0.0_dp
854 CALL init_potential(qs_kind%all_potential, itype="BARE", &
855 zeff=qs_kind%xtb_parameter%zeff, zeff_correction=zeff_correction)
856 CALL get_potential(qs_kind%all_potential, alpha_core_charge=alpha)
857 ccore = qs_kind%xtb_parameter%zeff*sqrt((alpha/pi)**3)
858 CALL set_potential(qs_kind%all_potential, ccore_charge=ccore)
859 qs_kind%xtb_parameter%zeff = qs_kind%xtb_parameter%zeff - zeff_correction
860 END IF
861 END DO
862 !
863 ! set repulsive potential range
864 !
865 ALLOCATE (xtb_control%rcpair(nkind, nkind))
866 CALL xtb_pp_radius(qs_kind_set, xtb_control%rcpair, xtb_control%eps_pair, xtb_control%kf)
867 ! check for Ewald
868 IF (xtb_control%do_ewald) THEN
869 ALLOCATE (ewald_env)
870 CALL ewald_env_create(ewald_env, para_env)
871 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
872 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
873 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
874 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
875 IF (gfn_type == 0) THEN
876 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
877 silent=silent, pset="EEQ")
878 ELSE
879 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
880 silent=silent)
881 END IF
882 ALLOCATE (ewald_pw)
883 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
884 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
885 END IF
886 END IF
887 END IF
888 ! lri or ri env initialization
889 lri_section => section_vals_get_subs_vals(qs_section, "LRIGPW")
890 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. &
891 dft_control%qs_control%lri_optbas .OR. &
892 dft_control%qs_control%method_id == do_method_rigpw) THEN
893 CALL lri_env_init(lri_env, lri_section)
894 CALL set_qs_env(qs_env, lri_env=lri_env)
895 END IF
896
897 ! *** Check basis and fill in missing parts ***
898 CALL check_qs_kind_set(qs_kind_set, dft_control, subsys_section=subsys_section)
899
900 ! *** Check that no all-electron potential is present if GPW or GAPW_XC
901 CALL get_qs_kind_set(qs_kind_set, all_potential_present=all_potential_present)
902 IF ((dft_control%qs_control%method_id == do_method_gpw) .OR. &
903 (dft_control%qs_control%method_id == do_method_gapw_xc) .OR. &
904 (dft_control%qs_control%method_id == do_method_ofgpw)) THEN
905 IF (all_potential_present) THEN
906 cpabort("All-electron calculations with GPW, GAPW_XC, and OFGPW are not implemented")
907 END IF
908 END IF
909
910 ! DFT+U
911 CALL get_qs_kind_set(qs_kind_set, dft_plus_u_atom_present=dft_control%dft_plus_u)
912
913 IF (dft_control%do_admm) THEN
914 ! Check if ADMM basis is available
915 CALL get_qs_env(qs_env, nkind=nkind)
916 DO ikind = 1, nkind
917 NULLIFY (aux_fit_basis)
918 qs_kind => qs_kind_set(ikind)
919 CALL get_qs_kind(qs_kind, basis_set=aux_fit_basis, basis_type="AUX_FIT")
920 IF (.NOT. (ASSOCIATED(aux_fit_basis))) THEN
921 ! AUX_FIT basis set is not available
922 cpabort("AUX_FIT basis set is not defined. ")
923 END IF
924 END DO
925 END IF
926
927 lribas = .false.
928 e1terms = .false.
929 IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
930 lribas = .true.
931 CALL get_qs_env(qs_env, lri_env=lri_env)
932 e1terms = lri_env%exact_1c_terms
933 END IF
934 IF (dft_control%qs_control%do_kg) THEN
935 CALL section_vals_val_get(dft_section, "KG_METHOD%TNADD_METHOD", i_val=tnadd_method)
936 IF (tnadd_method == kg_tnadd_embed_ri) lribas = .true.
937 END IF
938 IF (lribas) THEN
939 ! Check if LRI_AUX basis is available, auto-generate if needed
940 CALL get_qs_env(qs_env, nkind=nkind)
941 DO ikind = 1, nkind
942 NULLIFY (lri_aux_basis)
943 qs_kind => qs_kind_set(ikind)
944 CALL get_qs_kind(qs_kind, basis_set=lri_aux_basis, basis_type="LRI_AUX")
945 IF (.NOT. (ASSOCIATED(lri_aux_basis))) THEN
946 ! LRI_AUX basis set is not yet loaded
947 CALL cp_warn(__location__, "Automatic Generation of LRI_AUX basis. "// &
948 "This is experimental code.")
949 ! Generate a default basis
950 CALL create_lri_aux_basis_set(lri_aux_basis, qs_kind, dft_control%auto_basis_lri_aux, e1terms)
951 CALL add_basis_set_to_container(qs_kind%basis_sets, lri_aux_basis, "LRI_AUX")
952 END IF
953 END DO
954 END IF
955
956 CALL section_vals_val_get(qs_env%input, "DFT%XC%HF%RI%_SECTION_PARAMETERS_", l_val=do_ri_hfx)
957 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF%RI%_SECTION_PARAMETERS_", &
958 l_val=do_rpa_ri_exx)
959 IF (do_ri_hfx .OR. do_rpa_ri_exx) THEN
960 CALL get_qs_env(qs_env, nkind=nkind)
961 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
962 DO ikind = 1, nkind
963 NULLIFY (ri_hfx_basis)
964 qs_kind => qs_kind_set(ikind)
965 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_hfx_basis, &
966 basis_type="RI_HFX")
967 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
968 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
969 IF (dft_control%do_admm) THEN
970 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
971 basis_type="AUX_FIT", basis_sort=sort_basis)
972 ELSE
973 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
974 basis_sort=sort_basis)
975 END IF
976 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HFX")
977 END IF
978 END DO
979 END IF
980
981 IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
982 ! Check if RI_HXC basis is available, auto-generate if needed
983 CALL get_qs_env(qs_env, nkind=nkind)
984 DO ikind = 1, nkind
985 NULLIFY (ri_hfx_basis)
986 qs_kind => qs_kind_set(ikind)
987 CALL get_qs_kind(qs_kind, basis_set=ri_hfx_basis, basis_type="RI_HXC")
988 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
989 ! Generate a default basis
990 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hxc)
991 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HXC")
992 END IF
993 END DO
994 END IF
995
996 ! Harris method
997 NULLIFY (harris_env)
998 CALL section_vals_val_get(dft_section, "HARRIS_METHOD%_SECTION_PARAMETERS_", &
999 l_val=qs_env%harris_method)
1000 harris_section => section_vals_get_subs_vals(dft_section, "HARRIS_METHOD")
1001 CALL harris_env_create(qs_env, harris_env, harris_section)
1002 CALL set_qs_env(qs_env, harris_env=harris_env)
1003 !
1004 IF (qs_env%harris_method) THEN
1005 CALL get_qs_env(qs_env, nkind=nkind)
1006 ! Check if RI_HXC basis is available, auto-generate if needed
1007 DO ikind = 1, nkind
1008 NULLIFY (tmp_basis_set)
1009 qs_kind => qs_kind_set(ikind)
1010 CALL get_qs_kind(qs_kind, basis_set=rhoin_basis, basis_type="RHOIN")
1011 IF (.NOT. (ASSOCIATED(rhoin_basis))) THEN
1012 ! Generate a default basis
1013 CALL create_ri_aux_basis_set(tmp_basis_set, qs_kind, dft_control%auto_basis_ri_hxc)
1014 IF (qs_env%harris_env%density_source == hden_atomic) THEN
1015 CALL create_primitive_basis_set(tmp_basis_set, rhoin_basis, lmax=0)
1016 CALL deallocate_gto_basis_set(tmp_basis_set)
1017 ELSE
1018 rhoin_basis => tmp_basis_set
1019 END IF
1020 CALL add_basis_set_to_container(qs_kind%basis_sets, rhoin_basis, "RHOIN")
1021 END IF
1022 END DO
1023 END IF
1024
1025 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
1026 CALL section_vals_get(mp2_section, explicit=mp2_present)
1027 IF (mp2_present) THEN
1028
1029 ! basis should be sorted for imaginary time RPA/GW
1030 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
1031 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
1032 l_val=do_wfc_im_time)
1033
1034 IF (do_wfc_im_time .AND. sort_basis /= basis_sort_zet) THEN
1035 CALL cp_warn(__location__, &
1036 "Low-scaling RPA requires SORT_BASIS EXP keyword (in DFT input section) for good performance")
1037 END IF
1038
1039 ! Check if RI_AUX basis (for MP2/RPA) is given, auto-generate if not
1040 CALL mp2_env_create(qs_env%mp2_env)
1041 CALL get_qs_env(qs_env, mp2_env=mp2_env, nkind=nkind)
1042 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", l_val=do_ri_mp2)
1043 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", l_val=do_ri_sos_mp2)
1044 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", l_val=do_ri_rpa)
1045 IF (do_ri_mp2 .OR. do_ri_sos_mp2 .OR. do_ri_rpa) THEN
1046 DO ikind = 1, nkind
1047 NULLIFY (ri_aux_basis_set)
1048 qs_kind => qs_kind_set(ikind)
1049 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_aux_basis_set, &
1050 basis_type="RI_AUX")
1051 IF (.NOT. (ASSOCIATED(ri_aux_basis_set))) THEN
1052 ! RI_AUX basis set is not yet loaded
1053 ! Generate a default basis
1054 CALL create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, dft_control%auto_basis_ri_aux, basis_sort=sort_basis)
1055 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_aux_basis_set, "RI_AUX")
1056 ! Add a flag, which allows to check if the basis was generated
1057 ! when applying ERI_METHOD OS to mp2, ri-rpa, gw etc
1058 qs_env%mp2_env%ri_aux_auto_generated = .true.
1059 END IF
1060 END DO
1061 END IF
1062
1063 END IF
1064
1065 IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1066 ! Check if RI_XAS basis is given, auto-generate if not
1067 CALL get_qs_env(qs_env, nkind=nkind)
1068 DO ikind = 1, nkind
1069 NULLIFY (ri_xas_basis)
1070 qs_kind => qs_kind_set(ikind)
1071 CALL get_qs_kind(qs_kind, basis_set=ri_xas_basis, basis_type="RI_XAS")
1072 IF (.NOT. ASSOCIATED(ri_xas_basis)) THEN
1073 ! Generate a default basis
1074 CALL create_ri_aux_basis_set(ri_xas_basis, qs_kind, dft_control%auto_basis_ri_xas)
1075 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_xas_basis, "RI_XAS")
1076 END IF
1077 END DO
1078 END IF
1079
1080 ! *** Initialize the spherical harmonics and ***
1081 ! *** the orbital transformation matrices ***
1082 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto, maxlppl=maxlppl, maxlppnl=maxlppnl)
1083
1084 lmax_sphere = dft_control%qs_control%gapw_control%lmax_sphere
1085 IF (lmax_sphere .LT. 0) THEN
1086 lmax_sphere = 2*maxlgto
1087 dft_control%qs_control%gapw_control%lmax_sphere = lmax_sphere
1088 END IF
1089 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
1090 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="LRI_AUX")
1091 !take maxlgto from lri basis if larger (usually)
1092 maxlgto = max(maxlgto, maxlgto_lri)
1093 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1094 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_HXC")
1095 maxlgto = max(maxlgto, maxlgto_lri)
1096 END IF
1097 IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1098 !done as a precaution
1099 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_XAS")
1100 maxlgto = max(maxlgto, maxlgto_lri)
1101 END IF
1102 maxl = max(2*maxlgto, maxlppl, maxlppnl, lmax_sphere) + 1
1103
1104 CALL init_orbital_pointers(maxl)
1105
1106 CALL init_spherical_harmonics(maxl, 0)
1107
1108 ! *** Initialise the qs_kind_set ***
1109 CALL init_qs_kind_set(qs_kind_set)
1110
1111 ! *** Initialise GAPW soft basis and projectors
1112 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1113 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1114 qs_control => dft_control%qs_control
1115 CALL init_gapw_basis_set(qs_kind_set, qs_control, qs_env%input)
1116 END IF
1117
1118 ! *** Initialize the pretabulation for the calculation of the ***
1119 ! *** incomplete Gamma function F_n(t) after McMurchie-Davidson ***
1120 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1121 maxl = max(3*maxlgto + 1, 0)
1122 CALL init_md_ftable(maxl)
1123
1124 ! *** Initialize the atomic interaction radii ***
1125 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1126 !
1127 IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1128 IF (.NOT. dft_control%qs_control%xtb_control%do_tblite) THEN
1129 ! cutoff radius
1130 DO ikind = 1, nkind
1131 qs_kind => qs_kind_set(ikind)
1132 IF (qs_kind%xtb_parameter%defined) THEN
1133 CALL get_qs_kind(qs_kind, basis_set=tmp_basis_set)
1134 rcut = xtb_control%coulomb_sr_cut
1135 fxx = 2.0_dp*xtb_control%coulomb_sr_eps*qs_kind%xtb_parameter%eta**2
1136 fxx = 0.80_dp*(1.0_dp/fxx)**0.3333_dp
1137 rcut = min(rcut, xtb_control%coulomb_sr_cut)
1138 qs_kind%xtb_parameter%rcut = min(rcut, fxx)
1139 ELSE
1140 qs_kind%xtb_parameter%rcut = 0.0_dp
1141 END IF
1142 END DO
1143 END IF
1144 END IF
1145
1146 IF (.NOT. be_silent) THEN
1147 CALL write_pgf_orb_radii("orb", atomic_kind_set, qs_kind_set, subsys_section)
1148 CALL write_pgf_orb_radii("aux", atomic_kind_set, qs_kind_set, subsys_section)
1149 CALL write_pgf_orb_radii("lri", atomic_kind_set, qs_kind_set, subsys_section)
1150 CALL write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
1151 CALL write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1152 CALL write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1153 CALL write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
1154 END IF
1155
1156 ! *** Distribute molecules and atoms using the new data structures ***
1157 CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1158 particle_set=particle_set, &
1159 local_particles=local_particles, &
1160 molecule_kind_set=molecule_kind_set, &
1161 molecule_set=molecule_set, &
1162 local_molecules=local_molecules, &
1163 force_env_section=qs_env%input)
1164
1165 ! *** SCF parameters ***
1166 ALLOCATE (scf_control)
1167 ! set (non)-self consistency
1168 IF (dft_control%qs_control%dftb) THEN
1169 scf_control%non_selfconsistent = .NOT. dft_control%qs_control%dftb_control%self_consistent
1170 END IF
1171 IF (dft_control%qs_control%xtb) THEN
1172 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1173 scf_control%non_selfconsistent = .false.
1174 ELSE
1175 scf_control%non_selfconsistent = (dft_control%qs_control%xtb_control%gfn_type == 0)
1176 END IF
1177 END IF
1178 IF (qs_env%harris_method) THEN
1179 scf_control%non_selfconsistent = .true.
1180 END IF
1181 CALL scf_c_create(scf_control)
1182 CALL scf_c_read_parameters(scf_control, dft_section)
1183 ! *** Allocate the data structure for Quickstep energies ***
1184 CALL allocate_qs_energy(energy)
1185
1186 ! check for orthogonal basis
1187 has_unit_metric = .false.
1188 IF (dft_control%qs_control%semi_empirical) THEN
1189 IF (dft_control%qs_control%se_control%orthogonal_basis) has_unit_metric = .true.
1190 END IF
1191 IF (dft_control%qs_control%dftb) THEN
1192 IF (dft_control%qs_control%dftb_control%orthogonal_basis) has_unit_metric = .true.
1193 END IF
1194 CALL set_qs_env(qs_env, has_unit_metric=has_unit_metric)
1195
1196 ! *** Activate the interpolation ***
1197 CALL wfi_create(wf_history, &
1198 interpolation_method_nr= &
1199 dft_control%qs_control%wf_interpolation_method_nr, &
1200 extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
1201 has_unit_metric=has_unit_metric)
1202
1203 ! *** Set the current Quickstep environment ***
1204 CALL set_qs_env(qs_env=qs_env, &
1205 scf_control=scf_control, &
1206 wf_history=wf_history)
1207
1208 CALL qs_subsys_set(subsys, &
1209 cell_ref=cell_ref, &
1210 use_ref_cell=use_ref_cell, &
1211 energy=energy, &
1212 force=force)
1213
1214 CALL get_qs_env(qs_env, ks_env=ks_env)
1215 CALL set_ks_env(ks_env, dft_control=dft_control)
1216
1217 CALL qs_subsys_set(subsys, local_molecules=local_molecules, &
1218 local_particles=local_particles, cell=cell)
1219
1220 CALL distribution_1d_release(local_particles)
1221 CALL distribution_1d_release(local_molecules)
1222 CALL wfi_release(wf_history)
1223
1224 CALL get_qs_env(qs_env=qs_env, &
1225 atomic_kind_set=atomic_kind_set, &
1226 dft_control=dft_control, &
1227 scf_control=scf_control)
1228
1229 ! decide what conditions need mo_derivs
1230 ! right now, this only appears to be OT
1231 IF (dft_control%qs_control%do_ls_scf .OR. &
1232 dft_control%qs_control%do_almo_scf) THEN
1233 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1234 ELSE
1235 IF (scf_control%use_ot) THEN
1236 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.true.)
1237 ELSE
1238 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1239 END IF
1240 END IF
1241
1242 ! XXXXXXX this is backwards XXXXXXXX
1243 dft_control%smear = scf_control%smear%do_smear
1244
1245 ! Periodic efield needs equal occupation and orbital gradients
1246 IF (.NOT. (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb)) THEN
1247 IF (dft_control%apply_period_efield) THEN
1248 CALL get_qs_env(qs_env=qs_env, requires_mo_derivs=orb_gradient)
1249 IF (.NOT. orb_gradient) THEN
1250 CALL cp_abort(__location__, "Periodic Efield needs orbital gradient and direct optimization."// &
1251 " Use the OT optimization method.")
1252 END IF
1253 IF (dft_control%smear) THEN
1254 CALL cp_abort(__location__, "Periodic Efield needs equal occupation numbers."// &
1255 " Smearing option is not possible.")
1256 END IF
1257 END IF
1258 END IF
1259
1260 ! Initialize the GAPW local densities and potentials
1261 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1262 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1263 ! *** Allocate and initialize the set of atomic densities ***
1264 NULLIFY (rho_atom_set)
1265 gapw_control => dft_control%qs_control%gapw_control
1266 CALL init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
1267 CALL set_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
1268 IF (dft_control%qs_control%method_id /= do_method_gapw_xc) THEN
1269 CALL get_qs_env(qs_env=qs_env, local_rho_set=local_rho_set, natom=natom)
1270 ! *** Allocate and initialize the compensation density rho0 ***
1271 CALL init_rho0(local_rho_set, qs_env, gapw_control)
1272 ! *** Allocate and Initialize the local coulomb term ***
1273 CALL init_coulomb_local(qs_env%hartree_local, natom)
1274 END IF
1275 ! NLCC
1276 CALL init_gapw_nlcc(qs_kind_set)
1277 ELSE IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1278 ! allocate local ri environment
1279 ! nothing to do here?
1280 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1281 ! allocate ri environment
1282 ! nothing to do here?
1283 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1284 NULLIFY (se_store_int_env, se_nddo_mpole, se_nonbond_env)
1285 natom = SIZE(particle_set)
1286 se_section => section_vals_get_subs_vals(qs_section, "SE")
1287 se_control => dft_control%qs_control%se_control
1288
1289 ! Make the cutoff radii choice a bit smarter
1290 CALL se_cutoff_compatible(se_control, se_section, cell, output_unit)
1291
1292 SELECT CASE (dft_control%qs_control%method_id)
1293 CASE DEFAULT
1294 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1295 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1296 ! Neighbor lists have to be MAX(interaction range, orbital range)
1297 ! set new kind radius
1298 CALL init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
1299 END SELECT
1300 ! Initialize to zero the max multipole to treat in the EWALD scheme..
1301 se_control%max_multipole = do_multipole_none
1302 ! check for Ewald
1303 IF (se_control%do_ewald .OR. se_control%do_ewald_gks) THEN
1304 ALLOCATE (ewald_env)
1305 CALL ewald_env_create(ewald_env, para_env)
1306 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1307 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1308 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1309 print_section => section_vals_get_subs_vals(qs_env%input, &
1310 "PRINT%GRID_INFORMATION")
1311 CALL read_ewald_section(ewald_env, ewald_section)
1312 ! Create ewald grids
1313 ALLOCATE (ewald_pw)
1314 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, &
1315 print_section=print_section)
1316 ! Initialize ewald grids
1317 CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
1318 ! Setup the nonbond environment (real space part of Ewald)
1319 CALL ewald_env_get(ewald_env, rcut=ewald_rcut)
1320 ! Setup the maximum level of multipoles to be treated in the periodic SE scheme
1321 IF (se_control%do_ewald) THEN
1322 CALL ewald_env_get(ewald_env, max_multipole=se_control%max_multipole)
1323 END IF
1324 CALL section_vals_val_get(se_section, "NEIGHBOR_LISTS%VERLET_SKIN", &
1325 r_val=verlet_skin)
1326 ALLOCATE (se_nonbond_env)
1327 CALL fist_nonbond_env_create(se_nonbond_env, atomic_kind_set, do_nonbonded=.true., &
1328 do_electrostatics=.true., verlet_skin=verlet_skin, ewald_rcut=ewald_rcut, &
1329 ei_scale14=0.0_dp, vdw_scale14=0.0_dp, shift_cutoff=.false.)
1330 ! Create and Setup NDDO multipole environment
1331 CALL nddo_mpole_setup(se_nddo_mpole, natom)
1332 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw, &
1333 se_nonbond_env=se_nonbond_env, se_nddo_mpole=se_nddo_mpole)
1334 ! Handle the residual integral part 1/R^3
1335 CALL semi_empirical_expns3_setup(qs_kind_set, se_control, &
1336 dft_control%qs_control%method_id)
1337 END IF
1338 ! Taper function
1339 CALL se_taper_create(se_taper, se_control%integral_screening, se_control%do_ewald, &
1340 se_control%taper_cou, se_control%range_cou, &
1341 se_control%taper_exc, se_control%range_exc, &
1342 se_control%taper_scr, se_control%range_scr, &
1343 se_control%taper_lrc, se_control%range_lrc)
1344 CALL set_qs_env(qs_env, se_taper=se_taper)
1345 ! Store integral environment
1346 CALL semi_empirical_si_create(se_store_int_env, se_section)
1347 CALL set_qs_env(qs_env, se_store_int_env=se_store_int_env)
1348 END IF
1349
1350 ! Initialize possible dispersion parameters
1351 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1352 dft_control%qs_control%method_id == do_method_gapw .OR. &
1353 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1354 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1355 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1356 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1357 ALLOCATE (dispersion_env)
1358 NULLIFY (xc_section)
1359 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1360 CALL qs_dispersion_env_set(dispersion_env, xc_section)
1361 IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
1362 NULLIFY (pp_section)
1363 pp_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%PAIR_POTENTIAL")
1364 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
1365 ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
1366 NULLIFY (nl_section)
1367 nl_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%NON_LOCAL")
1368 CALL qs_dispersion_nonloc_init(dispersion_env, para_env)
1369 END IF
1370 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1371 ELSE IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1372 ALLOCATE (dispersion_env)
1373 ! set general defaults
1374 dispersion_env%doabc = .false.
1375 dispersion_env%c9cnst = .false.
1376 dispersion_env%lrc = .false.
1377 dispersion_env%srb = .false.
1378 dispersion_env%verbose = .false.
1379 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1380 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1381 dispersion_env%d3_exclude_pair)
1382 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1383 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1384 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1385 IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3) THEN
1386 dispersion_env%type = xc_vdw_fun_pairpot
1387 dispersion_env%pp_type = vdw_pairpot_dftd3
1388 dispersion_env%eps_cn = dftb_control%epscn
1389 dispersion_env%s6 = dftb_control%sd3(1)
1390 dispersion_env%sr6 = dftb_control%sd3(2)
1391 dispersion_env%s8 = dftb_control%sd3(3)
1392 dispersion_env%domol = .false.
1393 dispersion_env%kgc8 = 0._dp
1394 dispersion_env%rc_disp = dftb_control%rcdisp
1395 dispersion_env%exp_pre = 0._dp
1396 dispersion_env%scaling = 0._dp
1397 dispersion_env%nd3_exclude_pair = 0
1398 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1399 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1400 ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3bj) THEN
1401 dispersion_env%type = xc_vdw_fun_pairpot
1402 dispersion_env%pp_type = vdw_pairpot_dftd3bj
1403 dispersion_env%eps_cn = dftb_control%epscn
1404 dispersion_env%s6 = dftb_control%sd3bj(1)
1405 dispersion_env%a1 = dftb_control%sd3bj(2)
1406 dispersion_env%s8 = dftb_control%sd3bj(3)
1407 dispersion_env%a2 = dftb_control%sd3bj(4)
1408 dispersion_env%domol = .false.
1409 dispersion_env%kgc8 = 0._dp
1410 dispersion_env%rc_disp = dftb_control%rcdisp
1411 dispersion_env%exp_pre = 0._dp
1412 dispersion_env%scaling = 0._dp
1413 dispersion_env%nd3_exclude_pair = 0
1414 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1415 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1416 ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d2) THEN
1417 dispersion_env%type = xc_vdw_fun_pairpot
1418 dispersion_env%pp_type = vdw_pairpot_dftd2
1419 dispersion_env%exp_pre = dftb_control%exp_pre
1420 dispersion_env%scaling = dftb_control%scaling
1421 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1422 dispersion_env%rc_disp = dftb_control%rcdisp
1423 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1424 ELSE
1425 dispersion_env%type = xc_vdw_fun_none
1426 END IF
1427 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1428 ELSE IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1429 IF (.NOT. (dft_control%qs_control%xtb_control%do_tblite)) THEN
1430 ALLOCATE (dispersion_env)
1431 ! set general defaults
1432 dispersion_env%doabc = .false.
1433 dispersion_env%c9cnst = .false.
1434 dispersion_env%lrc = .false.
1435 dispersion_env%srb = .false.
1436 dispersion_env%verbose = .false.
1437 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, &
1438 dispersion_env%r0ab, dispersion_env%rcov, &
1439 dispersion_env%r2r4, dispersion_env%cn, &
1440 dispersion_env%cnkind, dispersion_env%cnlist, &
1441 dispersion_env%d3_exclude_pair)
1442 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1443 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1444 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1445 dispersion_env%type = xc_vdw_fun_pairpot
1446 dispersion_env%eps_cn = xtb_control%epscn
1447 dispersion_env%s6 = xtb_control%s6
1448 dispersion_env%s8 = xtb_control%s8
1449 dispersion_env%a1 = xtb_control%a1
1450 dispersion_env%a2 = xtb_control%a2
1451 dispersion_env%domol = .false.
1452 dispersion_env%kgc8 = 0._dp
1453 dispersion_env%rc_disp = xtb_control%rcdisp
1454 dispersion_env%rc_d4 = xtb_control%rcdisp
1455 dispersion_env%exp_pre = 0._dp
1456 dispersion_env%scaling = 0._dp
1457 dispersion_env%nd3_exclude_pair = 0
1458 dispersion_env%parameter_file_name = xtb_control%dispersion_parameter_file
1459 !
1460 SELECT CASE (xtb_control%vdw_type)
1461 CASE (xtb_vdw_type_none, xtb_vdw_type_d3)
1462 dispersion_env%pp_type = vdw_pairpot_dftd3bj
1463 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1464 IF (xtb_control%vdw_type == xtb_vdw_type_none) dispersion_env%type = xc_vdw_fun_none
1465 CASE (xtb_vdw_type_d4)
1466 dispersion_env%pp_type = vdw_pairpot_dftd4
1467 dispersion_env%ref_functional = "none"
1468 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, &
1469 dispersion_env, para_env=para_env)
1470 dispersion_env%cnfun = 2
1471 CASE DEFAULT
1472 cpabort("vdw type")
1473 END SELECT
1474 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1475 END IF
1476 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1477 ALLOCATE (dispersion_env)
1478 ! set general defaults
1479 dispersion_env%doabc = .false.
1480 dispersion_env%c9cnst = .false.
1481 dispersion_env%lrc = .false.
1482 dispersion_env%srb = .false.
1483 dispersion_env%verbose = .false.
1484 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1485 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1486 dispersion_env%d3_exclude_pair)
1487 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1488 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1489 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1490 IF (se_control%dispersion) THEN
1491 dispersion_env%type = xc_vdw_fun_pairpot
1492 dispersion_env%pp_type = vdw_pairpot_dftd3
1493 dispersion_env%eps_cn = se_control%epscn
1494 dispersion_env%s6 = se_control%sd3(1)
1495 dispersion_env%sr6 = se_control%sd3(2)
1496 dispersion_env%s8 = se_control%sd3(3)
1497 dispersion_env%domol = .false.
1498 dispersion_env%kgc8 = 0._dp
1499 dispersion_env%rc_disp = se_control%rcdisp
1500 dispersion_env%exp_pre = 0._dp
1501 dispersion_env%scaling = 0._dp
1502 dispersion_env%nd3_exclude_pair = 0
1503 dispersion_env%parameter_file_name = se_control%dispersion_parameter_file
1504 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1505 ELSE
1506 dispersion_env%type = xc_vdw_fun_none
1507 END IF
1508 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1509 END IF
1510
1511 ! Initialize possible geomertical counterpoise correction potential
1512 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1513 dft_control%qs_control%method_id == do_method_gapw .OR. &
1514 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1515 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1516 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1517 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1518 ALLOCATE (gcp_env)
1519 NULLIFY (xc_section)
1520 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1521 CALL qs_gcp_env_set(gcp_env, xc_section)
1522 CALL qs_gcp_init(qs_env, gcp_env)
1523 CALL set_qs_env(qs_env, gcp_env=gcp_env)
1524 END IF
1525
1526 ! *** Allocate the MO data types ***
1527 CALL get_qs_kind_set(qs_kind_set, nsgf=n_ao, nelectron=nelectron)
1528
1529 ! the total number of electrons
1530 nelectron = nelectron - dft_control%charge
1531
1532 IF (dft_control%multiplicity == 0) THEN
1533 IF (modulo(nelectron, 2) == 0) THEN
1534 dft_control%multiplicity = 1
1535 ELSE
1536 dft_control%multiplicity = 2
1537 END IF
1538 END IF
1539
1540 multiplicity = dft_control%multiplicity
1541
1542 IF ((dft_control%nspins < 1) .OR. (dft_control%nspins > 2)) THEN
1543 cpabort("nspins should be 1 or 2 for the time being ...")
1544 END IF
1545
1546 IF ((modulo(nelectron, 2) /= 0) .AND. (dft_control%nspins == 1)) THEN
1547 IF (.NOT. dft_control%qs_control%ofgpw .AND. .NOT. dft_control%smear) THEN
1548 cpabort("Use the LSD option for an odd number of electrons")
1549 END IF
1550 END IF
1551
1552 ! The transition potential method to calculate XAS needs LSD
1553 IF (dft_control%do_xas_calculation) THEN
1554 IF (dft_control%nspins == 1) THEN
1555 cpabort("Use the LSD option for XAS with transition potential")
1556 END IF
1557 END IF
1558
1559 ! assigning the number of states per spin initial version, not yet very
1560 ! general. Should work for an even number of electrons and a single
1561 ! additional electron this set of options that requires full matrices,
1562 ! however, makes things a bit ugly right now.... we try to make a
1563 ! distinction between the number of electrons per spin and the number of
1564 ! MOs per spin this should allow the use of fractional occupations later
1565 ! on
1566 IF (dft_control%qs_control%ofgpw) THEN
1567
1568 IF (dft_control%nspins == 1) THEN
1569 maxocc = nelectron
1570 nelectron_spin(1) = nelectron
1571 nelectron_spin(2) = 0
1572 n_mo(1) = 1
1573 n_mo(2) = 0
1574 ELSE
1575 IF (modulo(nelectron + multiplicity - 1, 2) /= 0) THEN
1576 cpabort("LSD: try to use a different multiplicity")
1577 END IF
1578 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1579 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1580 IF (nelectron_spin(1) < 0) THEN
1581 cpabort("LSD: too few electrons for this multiplicity")
1582 END IF
1583 maxocc = maxval(nelectron_spin)
1584 n_mo(1) = min(nelectron_spin(1), 1)
1585 n_mo(2) = min(nelectron_spin(2), 1)
1586 END IF
1587
1588 ELSE
1589
1590 IF (dft_control%nspins == 1) THEN
1591 maxocc = 2.0_dp
1592 nelectron_spin(1) = nelectron
1593 nelectron_spin(2) = 0
1594 IF (modulo(nelectron, 2) == 0) THEN
1595 n_mo(1) = nelectron/2
1596 ELSE
1597 n_mo(1) = int(nelectron/2._dp) + 1
1598 END IF
1599 n_mo(2) = 0
1600 ELSE
1601 maxocc = 1.0_dp
1602
1603 ! The simplist spin distribution is written here. Special cases will
1604 ! need additional user input
1605 IF (modulo(nelectron + multiplicity - 1, 2) /= 0) THEN
1606 cpabort("LSD: try to use a different multiplicity")
1607 END IF
1608
1609 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1610 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1611
1612 IF (nelectron_spin(2) < 0) THEN
1613 cpabort("LSD: too few electrons for this multiplicity")
1614 END IF
1615
1616 n_mo(1) = nelectron_spin(1)
1617 n_mo(2) = nelectron_spin(2)
1618
1619 END IF
1620
1621 END IF
1622
1623 ! Read the total_zeff_corr here [SGh]
1624 CALL get_qs_kind_set(qs_kind_set, total_zeff_corr=total_zeff_corr)
1625 ! store it in qs_env
1626 qs_env%total_zeff_corr = total_zeff_corr
1627
1628 ! store the number of electrons once an for all
1629 CALL qs_subsys_set(subsys, &
1630 nelectron_total=nelectron, &
1631 nelectron_spin=nelectron_spin)
1632
1633 ! Check and set number of added (unoccupied) MOs
1634 IF (dft_control%nspins == 2) THEN
1635 IF (scf_control%added_mos(2) < 0) THEN
1636 n_mo_add = n_ao - n_mo(2) ! use all available MOs
1637 ELSEIF (scf_control%added_mos(2) > 0) THEN
1638 n_mo_add = scf_control%added_mos(2)
1639 ELSE
1640 n_mo_add = scf_control%added_mos(1)
1641 END IF
1642 IF (n_mo_add > n_ao - n_mo(2)) THEN
1643 cpwarn("More ADDED_MOs requested for beta spin than available.")
1644 END IF
1645 scf_control%added_mos(2) = min(n_mo_add, n_ao - n_mo(2))
1646 n_mo(2) = n_mo(2) + scf_control%added_mos(2)
1647 END IF
1648
1649 ! proceed alpha orbitals after the beta orbitals; this is essential to avoid
1650 ! reduction in the number of available unoccupied molecular orbitals.
1651 ! E.g. n_ao = 10, nelectrons = 10, multiplicity = 3 implies n_mo(1) = 6, n_mo(2) = 4;
1652 ! added_mos(1:2) = (6,undef) should increase the number of molecular orbitals as
1653 ! n_mo(1) = min(n_ao, n_mo(1) + added_mos(1)) = 10, n_mo(2) = 10.
1654 ! However, if we try to proceed alpha orbitals first, this leads us n_mo(1:2) = (10,8)
1655 ! due to the following assignment instruction above:
1656 ! IF (scf_control%added_mos(2) > 0) THEN ... ELSE; n_mo_add = scf_control%added_mos(1); END IF
1657 IF (scf_control%added_mos(1) < 0) THEN
1658 scf_control%added_mos(1) = n_ao - n_mo(1) ! use all available MOs
1659 ELSEIF (scf_control%added_mos(1) > n_ao - n_mo(1)) THEN
1660 CALL cp_warn(__location__, &
1661 "More added MOs requested than available. "// &
1662 "The full set of unoccupied MOs will be used. "// &
1663 "Use 'ADDED_MOS -1' to always use all available MOs "// &
1664 "and to get rid of this warning.")
1665 END IF
1666 scf_control%added_mos(1) = min(scf_control%added_mos(1), n_ao - n_mo(1))
1667 n_mo(1) = n_mo(1) + scf_control%added_mos(1)
1668
1669 IF (dft_control%nspins == 2) THEN
1670 IF (n_mo(2) > n_mo(1)) &
1671 CALL cp_warn(__location__, &
1672 "More beta than alpha MOs requested. "// &
1673 "The number of beta MOs will be reduced to the number alpha MOs.")
1674 n_mo(2) = min(n_mo(1), n_mo(2))
1675 cpassert(n_mo(1) >= nelectron_spin(1))
1676 cpassert(n_mo(2) >= nelectron_spin(2))
1677 END IF
1678
1679 ! kpoints
1680 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
1681 IF (do_kpoints .AND. dft_control%nspins == 2) THEN
1682 ! we need equal number of calculated states
1683 IF (n_mo(2) /= n_mo(1)) &
1684 CALL cp_warn(__location__, &
1685 "Kpoints: Different number of MOs requested. "// &
1686 "The number of beta MOs will be set to the number alpha MOs.")
1687 n_mo(2) = n_mo(1)
1688 cpassert(n_mo(1) >= nelectron_spin(1))
1689 cpassert(n_mo(2) >= nelectron_spin(2))
1690 END IF
1691
1692 ! Compatibility checks for smearing
1693 IF (scf_control%smear%do_smear) THEN
1694 IF (scf_control%added_mos(1) == 0) THEN
1695 cpabort("Extra MOs (ADDED_MOS) are required for smearing")
1696 END IF
1697 END IF
1698
1699 ! *** Some options require that all MOs are computed ... ***
1700 IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, &
1701 "PRINT%MO/CARTESIAN"), &
1702 cp_p_file) .OR. &
1703 (scf_control%level_shift /= 0.0_dp) .OR. &
1704 (scf_control%diagonalization%eps_jacobi /= 0.0_dp) .OR. &
1705 (dft_control%roks .AND. (.NOT. scf_control%use_ot))) THEN
1706 n_mo(:) = n_ao
1707 END IF
1708
1709 ! Compatibility checks for ROKS
1710 IF (dft_control%roks .AND. (.NOT. scf_control%use_ot)) THEN
1711 IF (scf_control%roks_scheme == general_roks) THEN
1712 cpwarn("General ROKS scheme is not yet tested!")
1713 END IF
1714 IF (scf_control%smear%do_smear) THEN
1715 CALL cp_abort(__location__, &
1716 "The options ROKS and SMEAR are not compatible. "// &
1717 "Try UKS instead of ROKS")
1718 END IF
1719 END IF
1720 IF (dft_control%low_spin_roks) THEN
1721 SELECT CASE (dft_control%qs_control%method_id)
1722 CASE DEFAULT
1723 CASE (do_method_xtb, do_method_dftb)
1724 CALL cp_abort(__location__, &
1725 "xTB/DFTB methods are not compatible with low spin ROKS.")
1726 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1727 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1728 CALL cp_abort(__location__, &
1729 "SE methods are not compatible with low spin ROKS.")
1730 END SELECT
1731 END IF
1732
1733 ! in principle the restricted calculation could be performed
1734 ! using just one set of MOs and special casing most of the code
1735 ! right now we'll just take care of what is effectively an additional constraint
1736 ! at as few places as possible, just duplicating the beta orbitals
1737 IF (dft_control%restricted .AND. (output_unit > 0)) THEN
1738 ! it is really not yet tested till the end ! Joost
1739 WRITE (output_unit, *) ""
1740 WRITE (output_unit, *) " **************************************"
1741 WRITE (output_unit, *) " restricted calculation cutting corners"
1742 WRITE (output_unit, *) " experimental feature, check code "
1743 WRITE (output_unit, *) " **************************************"
1744 END IF
1745
1746 ! no point in allocating these things here ?
1747 IF (dft_control%qs_control%do_ls_scf) THEN
1748 NULLIFY (mos)
1749 ELSE
1750 ALLOCATE (mos(dft_control%nspins))
1751 DO ispin = 1, dft_control%nspins
1752 CALL allocate_mo_set(mo_set=mos(ispin), &
1753 nao=n_ao, &
1754 nmo=n_mo(ispin), &
1755 nelectron=nelectron_spin(ispin), &
1756 n_el_f=real(nelectron_spin(ispin), dp), &
1757 maxocc=maxocc, &
1758 flexible_electron_count=dft_control%relax_multiplicity)
1759 END DO
1760 END IF
1761
1762 CALL set_qs_env(qs_env, mos=mos)
1763
1764 ! allocate mos when switch_surf_dip is triggered [SGh]
1765 IF (dft_control%switch_surf_dip) THEN
1766 ALLOCATE (mos_last_converged(dft_control%nspins))
1767 DO ispin = 1, dft_control%nspins
1768 CALL allocate_mo_set(mo_set=mos_last_converged(ispin), &
1769 nao=n_ao, &
1770 nmo=n_mo(ispin), &
1771 nelectron=nelectron_spin(ispin), &
1772 n_el_f=real(nelectron_spin(ispin), dp), &
1773 maxocc=maxocc, &
1774 flexible_electron_count=dft_control%relax_multiplicity)
1775 END DO
1776 CALL set_qs_env(qs_env, mos_last_converged=mos_last_converged)
1777 END IF
1778
1779 IF (.NOT. be_silent) THEN
1780 ! Print the DFT control parameters
1781 CALL write_dft_control(dft_control, dft_section)
1782
1783 ! Print the vdW control parameters
1784 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1785 dft_control%qs_control%method_id == do_method_gapw .OR. &
1786 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1787 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1788 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1789 dft_control%qs_control%method_id == do_method_dftb .OR. &
1790 (dft_control%qs_control%method_id == do_method_xtb .AND. &
1791 (.NOT. dft_control%qs_control%xtb_control%do_tblite)) .OR. &
1792 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1793 CALL get_qs_env(qs_env, dispersion_env=dispersion_env)
1794 CALL qs_write_dispersion(qs_env, dispersion_env)
1795 END IF
1796
1797 ! Print the Quickstep control parameters
1798 CALL write_qs_control(dft_control%qs_control, dft_section)
1799
1800 ! Print the ADMM control parameters
1801 IF (dft_control%do_admm) THEN
1802 CALL write_admm_control(dft_control%admm_control, dft_section)
1803 END IF
1804
1805 ! Print XES/XAS control parameters
1806 IF (dft_control%do_xas_calculation) THEN
1807 CALL cite_reference(iannuzzi2007)
1808 !CALL write_xas_control(dft_control%xas_control,dft_section)
1809 END IF
1810
1811 ! Print the unnormalized basis set information (input data)
1812 CALL write_gto_basis_sets(qs_kind_set, subsys_section)
1813
1814 ! Print the atomic kind set
1815 CALL write_qs_kind_set(qs_kind_set, subsys_section)
1816
1817 ! Print the molecule kind set
1818 CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
1819
1820 ! Print the total number of kinds, atoms, basis functions etc.
1821 CALL write_total_numbers(qs_kind_set, particle_set, qs_env%input)
1822
1823 ! Print the atomic coordinates
1824 CALL write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label="QUICKSTEP")
1825
1826 ! Print the interatomic distances
1827 CALL write_particle_distances(particle_set, cell, subsys_section)
1828
1829 ! Print the requested structure data
1830 CALL write_structure_data(particle_set, cell, subsys_section)
1831
1832 ! Print symmetry information
1833 CALL write_symmetry(particle_set, cell, subsys_section)
1834
1835 ! Print the SCF parameters
1836 IF ((.NOT. dft_control%qs_control%do_ls_scf) .AND. &
1837 (.NOT. dft_control%qs_control%do_almo_scf)) THEN
1838 CALL scf_c_write_parameters(scf_control, dft_section)
1839 END IF
1840 END IF
1841
1842 ! Sets up pw_env, qs_charges, mpools ...
1843 CALL qs_env_setup(qs_env)
1844
1845 ! Allocate and initialise rho0 soft on the global grid
1846 IF (dft_control%qs_control%method_id == do_method_gapw) THEN
1847 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole)
1848 CALL rho0_s_grid_create(pw_env, rho0_mpole)
1849 END IF
1850
1851 IF (output_unit > 0) CALL m_flush(output_unit)
1852 CALL timestop(handle)
1853
1854 END SUBROUTINE qs_init_subsys
1855
1856! **************************************************************************************************
1857!> \brief Write the total number of kinds, atoms, etc. to the logical unit
1858!> number lunit.
1859!> \param qs_kind_set ...
1860!> \param particle_set ...
1861!> \param force_env_section ...
1862!> \author Creation (06.10.2000)
1863! **************************************************************************************************
1864 SUBROUTINE write_total_numbers(qs_kind_set, particle_set, force_env_section)
1865
1866 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1867 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1868 TYPE(section_vals_type), POINTER :: force_env_section
1869
1870 INTEGER :: maxlgto, maxlppl, maxlppnl, natom, ncgf, &
1871 nkind, npgf, nset, nsgf, nshell, &
1872 output_unit
1873 TYPE(cp_logger_type), POINTER :: logger
1874
1875 NULLIFY (logger)
1876 logger => cp_get_default_logger()
1877 output_unit = cp_print_key_unit_nr(logger, force_env_section, "PRINT%TOTAL_NUMBERS", &
1878 extension=".Log")
1879
1880 IF (output_unit > 0) THEN
1881 natom = SIZE(particle_set)
1882 nkind = SIZE(qs_kind_set)
1883
1884 CALL get_qs_kind_set(qs_kind_set, &
1885 maxlgto=maxlgto, &
1886 ncgf=ncgf, &
1887 npgf=npgf, &
1888 nset=nset, &
1889 nsgf=nsgf, &
1890 nshell=nshell, &
1891 maxlppl=maxlppl, &
1892 maxlppnl=maxlppnl)
1893
1894 WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
1895 "TOTAL NUMBERS AND MAXIMUM NUMBERS"
1896
1897 IF (nset + npgf + ncgf > 0) THEN
1898 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
1899 "Total number of", &
1900 "- Atomic kinds: ", nkind, &
1901 "- Atoms: ", natom, &
1902 "- Shell sets: ", nset, &
1903 "- Shells: ", nshell, &
1904 "- Primitive Cartesian functions: ", npgf, &
1905 "- Cartesian basis functions: ", ncgf, &
1906 "- Spherical basis functions: ", nsgf
1907 ELSE IF (nshell + nsgf > 0) THEN
1908 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
1909 "Total number of", &
1910 "- Atomic kinds: ", nkind, &
1911 "- Atoms: ", natom, &
1912 "- Shells: ", nshell, &
1913 "- Spherical basis functions: ", nsgf
1914 ELSE
1915 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
1916 "Total number of", &
1917 "- Atomic kinds: ", nkind, &
1918 "- Atoms: ", natom
1919 END IF
1920
1921 IF ((maxlppl > -1) .AND. (maxlppnl > -1)) THEN
1922 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
1923 "Maximum angular momentum of the", &
1924 "- Orbital basis functions: ", maxlgto, &
1925 "- Local part of the GTH pseudopotential: ", maxlppl, &
1926 "- Non-local part of the GTH pseudopotential: ", maxlppnl
1927 ELSEIF (maxlppl > -1) THEN
1928 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
1929 "Maximum angular momentum of the", &
1930 "- Orbital basis functions: ", maxlgto, &
1931 "- Local part of the GTH pseudopotential: ", maxlppl
1932 ELSE
1933 WRITE (unit=output_unit, fmt="(/,T3,A,T75,I6)") &
1934 "Maximum angular momentum of the orbital basis functions: ", maxlgto
1935 END IF
1936
1937 ! LRI_AUX BASIS
1938 CALL get_qs_kind_set(qs_kind_set, &
1939 maxlgto=maxlgto, &
1940 ncgf=ncgf, &
1941 npgf=npgf, &
1942 nset=nset, &
1943 nsgf=nsgf, &
1944 nshell=nshell, &
1945 basis_type="LRI_AUX")
1946 IF (nset + npgf + ncgf > 0) THEN
1947 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
1948 "LRI_AUX Basis: ", &
1949 "Total number of", &
1950 "- Shell sets: ", nset, &
1951 "- Shells: ", nshell, &
1952 "- Primitive Cartesian functions: ", npgf, &
1953 "- Cartesian basis functions: ", ncgf, &
1954 "- Spherical basis functions: ", nsgf
1955 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
1956 " Maximum angular momentum ", maxlgto
1957 END IF
1958
1959 ! RI_HXC BASIS
1960 CALL get_qs_kind_set(qs_kind_set, &
1961 maxlgto=maxlgto, &
1962 ncgf=ncgf, &
1963 npgf=npgf, &
1964 nset=nset, &
1965 nsgf=nsgf, &
1966 nshell=nshell, &
1967 basis_type="RI_HXC")
1968 IF (nset + npgf + ncgf > 0) THEN
1969 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
1970 "RI_HXC Basis: ", &
1971 "Total number of", &
1972 "- Shell sets: ", nset, &
1973 "- Shells: ", nshell, &
1974 "- Primitive Cartesian functions: ", npgf, &
1975 "- Cartesian basis functions: ", ncgf, &
1976 "- Spherical basis functions: ", nsgf
1977 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
1978 " Maximum angular momentum ", maxlgto
1979 END IF
1980
1981 ! AUX_FIT BASIS
1982 CALL get_qs_kind_set(qs_kind_set, &
1983 maxlgto=maxlgto, &
1984 ncgf=ncgf, &
1985 npgf=npgf, &
1986 nset=nset, &
1987 nsgf=nsgf, &
1988 nshell=nshell, &
1989 basis_type="AUX_FIT")
1990 IF (nset + npgf + ncgf > 0) THEN
1991 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
1992 "AUX_FIT ADMM-Basis: ", &
1993 "Total number of", &
1994 "- Shell sets: ", nset, &
1995 "- Shells: ", nshell, &
1996 "- Primitive Cartesian functions: ", npgf, &
1997 "- Cartesian basis functions: ", ncgf, &
1998 "- Spherical basis functions: ", nsgf
1999 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2000 " Maximum angular momentum ", maxlgto
2001 END IF
2002
2003 END IF
2004 CALL cp_print_key_finished_output(output_unit, logger, force_env_section, &
2005 "PRINT%TOTAL_NUMBERS")
2006
2007 END SUBROUTINE write_total_numbers
2008
2009END MODULE qs_environment
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:120
external_potential_types::get_potential
Definition external_potential_types.F:276
external_potential_types::init_potential
Definition external_potential_types.F:284
external_potential_types::set_potential
Definition external_potential_types.F:296
almo_scf_env_methods
almo_scf_env methods
Definition almo_scf_env_methods.F:14
almo_scf_env_methods::almo_scf_env_create
subroutine, public almo_scf_env_create(qs_env)
Creation and basic initialization of the almo environment.
Definition almo_scf_env_methods.F:52
atom_kind_orbitals
calculate the orbitals for a given atomic kind type
Definition atom_kind_orbitals.F:11
atom_kind_orbitals::calculate_atomic_relkin
subroutine, public calculate_atomic_relkin(atomic_kind, qs_kind, rel_control, rtmat)
...
Definition atom_kind_orbitals.F:766
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
auto_basis
Automatic generation of auxiliary basis sets of different kind.
Definition auto_basis.F:15
auto_basis::create_lri_aux_basis_set
subroutine, public create_lri_aux_basis_set(lri_aux_basis_set, qs_kind, basis_cntrl, exact_1c_terms, tda_kernel)
Create a LRI_AUX basis set using some heuristics.
Definition auto_basis.F:233
auto_basis::create_ri_aux_basis_set
subroutine, public create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, basis_cntrl, basis_type, basis_sort)
Create a RI_AUX basis set using some heuristics.
Definition auto_basis.F:57
basis_set_container_types
Definition basis_set_container_types.F:13
basis_set_container_types::add_basis_set_to_container
subroutine, public add_basis_set_to_container(container, basis_set, basis_set_type)
...
Definition basis_set_container_types.F:152
basis_set_types
Definition basis_set_types.F:15
basis_set_types::basis_sort_zet
integer, parameter, public basis_sort_zet
Definition basis_set_types.F:66
basis_set_types::deallocate_gto_basis_set
subroutine, public deallocate_gto_basis_set(gto_basis_set)
...
Definition basis_set_types.F:169
basis_set_types::create_primitive_basis_set
subroutine, public create_primitive_basis_set(basis_set, pbasis, lmax)
...
Definition basis_set_types.F:285
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::cp2kqs2020
integer, save, public cp2kqs2020
Definition bibliography.F:36
bibliography::iannuzzi2007
integer, save, public iannuzzi2007
Definition bibliography.F:36
bibliography::iannuzzi2006
integer, save, public iannuzzi2006
Definition bibliography.F:36
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_blacs_env::cp_blacs_env_release
subroutine, public cp_blacs_env_release(blacs_env)
releases the given blacs_env
Definition cp_blacs_env.F:274
cp_blacs_env::cp_blacs_env_create
subroutine, public cp_blacs_env_create(blacs_env, para_env, blacs_grid_layout, blacs_repeatable, row_major, grid_2d)
allocates and initializes a type that represent a blacs context
Definition cp_blacs_env.F:123
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_control_utils
Utilities to set up the control types.
Definition cp_control_utils.F:11
cp_control_utils::write_qs_control
subroutine, public write_qs_control(qs_control, dft_section)
Purpose: Write the QS control parameters to the output unit.
Definition cp_control_utils.F:2340
cp_control_utils::read_rixs_control
subroutine, public read_rixs_control(rixs_control, rixs_section, qs_control)
Reads the input and stores in the rixs_control_type.
Definition cp_control_utils.F:718
cp_control_utils::read_tddfpt2_control
subroutine, public read_tddfpt2_control(t_control, t_section, qs_control)
Read TDDFPT-related input parameters.
Definition cp_control_utils.F:1651
cp_control_utils::read_dft_control
subroutine, public read_dft_control(dft_control, dft_section)
...
Definition cp_control_utils.F:110
cp_control_utils::read_qs_section
subroutine, public read_qs_section(qs_control, qs_section)
...
Definition cp_control_utils.F:828
cp_control_utils::write_admm_control
subroutine, public write_admm_control(admm_control, dft_section)
Write the ADMM control parameters to the output unit.
Definition cp_control_utils.F:2157
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:1878
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:2585
cp_control_utils::read_mgrid_section
subroutine, public read_mgrid_section(qs_control, dft_section)
...
Definition cp_control_utils.F:738
cp_ddapc_types
contains information regarding the decoupling/recoupling method of Bloechl
Definition cp_ddapc_types.F:12
cp_ddapc_types::cp_ddapc_ewald_create
subroutine, public cp_ddapc_ewald_create(cp_ddapc_ewald, qmmm_decoupl, qm_cell, force_env_section, subsys_section, para_env)
...
Definition cp_ddapc_types.F:221
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
cp_subsys_types
types that represent a subsys, i.e. a part of the system
Definition cp_subsys_types.F:16
cp_symmetry
Work with symmetry.
Definition cp_symmetry.F:13
cp_symmetry::write_symmetry
subroutine, public write_symmetry(particle_set, cell, input_section)
Write symmetry information to output.
Definition cp_symmetry.F:61
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
distribution_1d_types::distribution_1d_release
subroutine, public distribution_1d_release(distribution_1d)
releases the given distribution_1d
Definition distribution_1d_types.F:149
distribution_methods
Distribution methods for atoms, particles, or molecules.
Definition distribution_methods.F:15
distribution_methods::distribute_molecules_1d
subroutine, public distribute_molecules_1d(atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, force_env_section, prev_molecule_kind_set, prev_local_molecules)
Distribute molecules and particles.
Definition distribution_methods.F:108
ec_env_types
Types needed for a for a Energy Correction.
Definition ec_env_types.F:14
ec_environment
Energy correction environment setup and handling.
Definition ec_environment.F:14
ec_environment::ec_write_input
subroutine, public ec_write_input(ec_env)
Print out the energy correction input section.
Definition ec_environment.F:493
ec_environment::ec_env_create
subroutine, public ec_env_create(qs_env, ec_env, dft_section, ec_section)
Allocates and intitializes ec_env.
Definition ec_environment.F:88
et_coupling_types
Definition and initialisation of the et_coupling data type.
Definition et_coupling_types.F:12
et_coupling_types::et_coupling_create
subroutine, public et_coupling_create(et_coupling)
...
Definition et_coupling_types.F:56
ewald_environment_types
Definition ewald_environment_types.F:14
ewald_environment_types::ewald_env_set
subroutine, public ewald_env_set(ewald_env, ewald_type, alpha, epsilon, eps_pol, gmax, ns_max, precs, o_spline, para_env, poisson_section, interaction_cutoffs, cell_hmat)
Purpose: Set the EWALD environment.
Definition ewald_environment_types.F:181
ewald_environment_types::ewald_env_create
subroutine, public ewald_env_create(ewald_env, para_env)
allocates and intitializes a ewald_env
Definition ewald_environment_types.F:222
ewald_environment_types::read_ewald_section
subroutine, public read_ewald_section(ewald_env, ewald_section)
Purpose: read the EWALD section.
Definition ewald_environment_types.F:256
ewald_environment_types::read_ewald_section_tb
subroutine, public read_ewald_section_tb(ewald_env, ewald_section, hmat, silent, pset)
Purpose: read the EWALD section for TB methods.
Definition ewald_environment_types.F:389
ewald_environment_types::ewald_env_get
subroutine, public ewald_env_get(ewald_env, ewald_type, alpha, eps_pol, epsilon, gmax, ns_max, o_spline, group, para_env, poisson_section, precs, rcut, do_multipoles, max_multipole, do_ipol, max_ipol_iter, interaction_cutoffs, cell_hmat)
Purpose: Get the EWALD environment.
Definition ewald_environment_types.F:124
ewald_pw_methods
pw_methods
Definition ewald_pw_methods.F:12
ewald_pw_methods::ewald_pw_grid_update
subroutine, public ewald_pw_grid_update(ewald_pw, ewald_env, cell_hmat)
Rescales pw_grids for given box, if necessary.
Definition ewald_pw_methods.F:62
ewald_pw_types
pw_types
Definition ewald_pw_types.F:12
ewald_pw_types::ewald_pw_create
subroutine, public ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section)
creates the structure ewald_pw_type
Definition ewald_pw_types.F:83
exstates_types
Types for excited states potential energies.
Definition exstates_types.F:14
exstates_types::exstate_create
subroutine, public exstate_create(ex_env, excited_state, dft_section)
Allocates and intitializes exstate_env.
Definition exstates_types.F:191
external_potential_types
Definition of the atomic potential types.
Definition external_potential_types.F:14
fist_nonbond_env_types
Definition fist_nonbond_env_types.F:13
fist_nonbond_env_types::fist_nonbond_env_create
subroutine, public fist_nonbond_env_create(fist_nonbond_env, atomic_kind_set, potparm14, potparm, do_nonbonded, do_electrostatics, verlet_skin, ewald_rcut, ei_scale14, vdw_scale14, shift_cutoff)
allocates and intitializes a fist_nonbond_env
Definition fist_nonbond_env_types.F:363
gamma
Calculation of the incomplete Gamma function F_n(t) for multi-center integrals over Cartesian Gaussia...
Definition gamma.F:15
gamma::init_md_ftable
subroutine, public init_md_ftable(nmax)
Initialize a table of F_n(t) values in the range 0 <= t <= 12 with a stepsize of 0....
Definition gamma.F:540
global_types
Define type storing the global information of a run. Keep the amount of stored data small....
Definition global_types.F:21
hartree_local_methods
Definition hartree_local_methods.F:8
hartree_local_methods::init_coulomb_local
subroutine, public init_coulomb_local(hartree_local, natom)
...
Definition hartree_local_methods.F:68
header::dftb_header
subroutine, public dftb_header(iw)
...
Definition header.F:193
header::qs_header
subroutine, public qs_header(iw)
...
Definition header.F:310
header::se_header
subroutine, public se_header(iw)
...
Definition header.F:286
header::xtb_header
subroutine, public xtb_header(iw, gfn_type)
...
Definition header.F:217
header::tblite_header
subroutine, public tblite_header(iw, tb_type)
...
Definition header.F:252
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
hfx_types::hfx_create
subroutine, public hfx_create(x_data, para_env, hfx_section, atomic_kind_set, qs_kind_set, particle_set, dft_control, cell, orb_basis, ri_basis, nelectron_total, nkp_grid)
This routine allocates and initializes all types in hfx_data
Definition hfx_types.F:595
hfx_types::compare_hfx_sections
subroutine, public compare_hfx_sections(hfx_section1, hfx_section2, is_identical, same_except_frac)
Compares the non-technical parts of two HFX input section and check whether they are the same Ignore ...
Definition hfx_types.F:2957
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_method_ofgpw
integer, parameter, public do_method_ofgpw
Definition input_constants.F:251
input_constants::xc_vdw_fun_none
integer, parameter, public xc_vdw_fun_none
Definition input_constants.F:594
input_constants::dispersion_d3
integer, parameter, public dispersion_d3
Definition input_constants.F:1203
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:251
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:251
input_constants::vdw_pairpot_dftd3
integer, parameter, public vdw_pairpot_dftd3
Definition input_constants.F:597
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:251
input_constants::wfi_linear_wf_method_nr
integer, parameter, public wfi_linear_wf_method_nr
Definition input_constants.F:240
input_constants::wfi_linear_ps_method_nr
integer, parameter, public wfi_linear_ps_method_nr
Definition input_constants.F:240
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:251
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:594
input_constants::vdw_pairpot_dftd4
integer, parameter, public vdw_pairpot_dftd4
Definition input_constants.F:597
input_constants::xtb_vdw_type_d3
integer, parameter, public xtb_vdw_type_d3
Definition input_constants.F:628
input_constants::wfi_use_guess_method_nr
integer, parameter, public wfi_use_guess_method_nr
Definition input_constants.F:240
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1148
input_constants::dispersion_d3bj
integer, parameter, public dispersion_d3bj
Definition input_constants.F:1203
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:251
input_constants::do_qmmm_swave
integer, parameter, public do_qmmm_swave
Definition input_constants.F:385
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:251
input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:251
input_constants::xtb_vdw_type_d4
integer, parameter, public xtb_vdw_type_d4
Definition input_constants.F:628
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:251
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:251
input_constants::rel_trans_atom
integer, parameter, public rel_trans_atom
Definition input_constants.F:612
input_constants::xtb_vdw_type_none
integer, parameter, public xtb_vdw_type_none
Definition input_constants.F:628
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:251
input_constants::do_method_dftb
integer, parameter, public do_method_dftb
Definition input_constants.F:251
input_constants::do_qmmm_gauss
integer, parameter, public do_qmmm_gauss
Definition input_constants.F:385
input_constants::wfi_ps_method_nr
integer, parameter, public wfi_ps_method_nr
Definition input_constants.F:240
input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:606
input_constants::general_roks
integer, parameter, public general_roks
Definition input_constants.F:784
input_constants::vdw_pairpot_dftd2
integer, parameter, public vdw_pairpot_dftd2
Definition input_constants.F:597
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:251
input_constants::dispersion_d2
integer, parameter, public dispersion_d2
Definition input_constants.F:1203
input_constants::wfi_aspc_nr
integer, parameter, public wfi_aspc_nr
Definition input_constants.F:240
input_constants::do_method_xtb
integer, parameter, public do_method_xtb
Definition input_constants.F:251
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:251
input_constants::xc_vdw_fun_pairpot
integer, parameter, public xc_vdw_fun_pairpot
Definition input_constants.F:594
input_constants::do_et_ddapc
integer, parameter, public do_et_ddapc
Definition input_constants.F:45
input_constants::vdw_pairpot_dftd3bj
integer, parameter, public vdw_pairpot_dftd3bj
Definition input_constants.F:597
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition input_constants.F:251
input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:251
input_constants::hden_atomic
integer, parameter, public hden_atomic
Definition input_constants.F:1157
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kg_environment
Routines for a Kim-Gordon-like partitioning into molecular subunits.
Definition kg_environment.F:14
kg_environment::kg_env_create
subroutine, public kg_env_create(qs_env, kg_env, qs_kind_set, input)
Allocates and intitializes kg_env.
Definition kg_environment.F:95
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::kpoint_initialize_mos
subroutine, public kpoint_initialize_mos(kpoint, mos, added_mos, for_aux_fit)
Initialize a set of MOs and density matrix for each kpoint (kpoint group)
Definition kpoint_methods.F:486
kpoint_methods::kpoint_initialize
subroutine, public kpoint_initialize(kpoint, particle_set, cell)
Generate the kpoints and initialize the kpoint environment.
Definition kpoint_methods.F:108
kpoint_methods::kpoint_env_initialize
subroutine, public kpoint_env_initialize(kpoint, para_env, blacs_env, with_aux_fit)
Initialize the kpoint environment.
Definition kpoint_methods.F:298
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::read_kpoint_section
subroutine, public read_kpoint_section(kpoint, kpoint_section, a_vec)
Read the kpoint input section.
Definition kpoint_types.F:544
kpoint_types::write_kpoint_info
subroutine, public write_kpoint_info(kpoint, dft_section)
Write information on the kpoints to output.
Definition kpoint_types.F:646
kpoint_types::kpoint_create
subroutine, public kpoint_create(kpoint)
Create a kpoint environment.
Definition kpoint_types.F:206
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:365
lri_environment_init
initializes the environment for lri lri : local resolution of the identity
Definition lri_environment_init.F:15
lri_environment_init::lri_env_init
subroutine, public lri_env_init(lri_env, lri_section)
initializes the lri env
Definition lri_environment_init.F:65
lri_environment_init::lri_env_basis
subroutine, public lri_env_basis(ri_type, qs_env, lri_env, qs_kind_set)
initializes the lri env
Definition lri_environment_init.F:126
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition lri_environment_types.F:18
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:131
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
molecule_kind_types
Define the molecule kind structure types and the corresponding functionality.
Definition molecule_kind_types.F:16
molecule_kind_types::write_molecule_kind_set
subroutine, public write_molecule_kind_set(molecule_kind_set, subsys_section)
Write a moleculeatomic kind set data set to the output unit.
Definition molecule_kind_types.F:966
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
mp2_setup
Types needed for MP2 calculations.
Definition mp2_setup.F:14
mp2_setup::read_mp2_section
subroutine, public read_mp2_section(input, mp2_env)
...
Definition mp2_setup.F:62
mp2_types
Types needed for MP2 calculations.
Definition mp2_types.F:14
mp2_types::mp2_env_create
subroutine, public mp2_env_create(mp2_env)
...
Definition mp2_types.F:471
multipole_types
Multipole structure: for multipole (fixed and induced) in FF based MD.
Definition multipole_types.F:12
multipole_types::do_multipole_none
integer, parameter, public do_multipole_none
Definition multipole_types.F:31
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::init_orbital_pointers
subroutine, public init_orbital_pointers(maxl)
Initialize or update the orbital pointers.
Definition orbital_pointers.F:253
orbital_transformation_matrices
Calculation of the spherical harmonics and the corresponding orbital transformation matrices.
Definition orbital_transformation_matrices.F:17
orbital_transformation_matrices::init_spherical_harmonics
subroutine, public init_spherical_harmonics(maxl, output_unit)
Initialize or update the orbital transformation matrices.
Definition orbital_transformation_matrices.F:255
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::write_qs_particle_coordinates
subroutine, public write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label)
Write the atomic coordinates to the output unit.
Definition particle_methods.F:546
particle_methods::write_structure_data
subroutine, public write_structure_data(particle_set, cell, input_section)
Write structure data requested by a separate structure data input section to the output unit....
Definition particle_methods.F:786
particle_methods::write_particle_distances
subroutine, public write_particle_distances(particle_set, cell, subsys_section)
Write the matrix of the particle distances to the output unit.
Definition particle_methods.F:606
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
qmmm_types_low
Definition qmmm_types_low.F:13
qs_basis_rotation_methods
Definition qs_basis_rotation_methods.F:9
qs_basis_rotation_methods::qs_basis_rotation
subroutine, public qs_basis_rotation(qs_env, kpoints)
Construct basis set rotation matrices.
Definition qs_basis_rotation_methods.F:49
qs_dftb_parameters
Definition qs_dftb_parameters.F:11
qs_dftb_parameters::qs_dftb_param_init
subroutine, public qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, subsys_section, para_env)
...
Definition qs_dftb_parameters.F:81
qs_dftb_types
Definition of the DFTB parameter types.
Definition qs_dftb_types.F:12
qs_dispersion_nonloc
Calculation of non local dispersion functionals Some routines adapted from: Copyright (C) 2001-2009 Q...
Definition qs_dispersion_nonloc.F:19
qs_dispersion_nonloc::qs_dispersion_nonloc_init
subroutine, public qs_dispersion_nonloc_init(dispersion_env, para_env)
...
Definition qs_dispersion_nonloc.F:67
qs_dispersion_pairpot
Calculation of dispersion using pair potentials.
Definition qs_dispersion_pairpot.F:12
qs_dispersion_pairpot::qs_dispersion_pairpot_init
subroutine, public qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
...
Definition qs_dispersion_pairpot.F:99
qs_dispersion_types
Definition of disperson types for DFT calculations.
Definition qs_dispersion_types.F:12
qs_dispersion_utils
Set disperson types for DFT calculations.
Definition qs_dispersion_utils.F:12
qs_dispersion_utils::qs_dispersion_env_set
subroutine, public qs_dispersion_env_set(dispersion_env, xc_section)
...
Definition qs_dispersion_utils.F:56
qs_dispersion_utils::qs_write_dispersion
subroutine, public qs_write_dispersion(qs_env, dispersion_env, ounit)
...
Definition qs_dispersion_utils.F:235
qs_energy_types
Definition qs_energy_types.F:14
qs_energy_types::allocate_qs_energy
subroutine, public allocate_qs_energy(qs_energy)
Allocate and/or initialise a Quickstep energy data structure.
Definition qs_energy_types.F:106
qs_environment_methods
qs_environment methods that use many other modules
Definition qs_environment_methods.F:15
qs_environment_methods::qs_env_setup
subroutine, public qs_env_setup(qs_env)
initializes various components of the qs_env, that need only atomic_kind_set, cell,...
Definition qs_environment_methods.F:83
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:520
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1072
qs_environment
Definition qs_environment.F:19
qs_environment::qs_init
subroutine, public qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, cell, cell_ref, qmmm, qmmm_env_qm, force_env_section, subsys_section, use_motion_section, silent)
Read the input and the database files for the setup of the QUICKSTEP environment.
Definition qs_environment.F:251
qs_force_types
Definition qs_force_types.F:13
qs_gcp_types
Definition of gCP types for DFT calculations.
Definition qs_gcp_types.F:12
qs_gcp_utils
Set disperson types for DFT calculations.
Definition qs_gcp_utils.F:12
qs_gcp_utils::qs_gcp_env_set
subroutine, public qs_gcp_env_set(gcp_env, xc_section)
...
Definition qs_gcp_utils.F:113
qs_gcp_utils::qs_gcp_init
subroutine, public qs_gcp_init(qs_env, gcp_env)
...
Definition qs_gcp_utils.F:161
qs_harris_types
Types needed for a for a Harris model calculation.
Definition qs_harris_types.F:14
qs_harris_types::harris_rhoin_init
subroutine, public harris_rhoin_init(rhoin, basis_type, qs_kind_set, atomic_kind_set, local_particles, nspin)
...
Definition qs_harris_types.F:123
qs_harris_utils
Harris method environment setup and handling.
Definition qs_harris_utils.F:14
qs_harris_utils::harris_write_input
subroutine, public harris_write_input(harris_env)
Print out the Harris method input section.
Definition qs_harris_utils.F:166
qs_harris_utils::harris_env_create
subroutine, public harris_env_create(qs_env, harris_env, harris_section)
Allocates and intitializes harris_env.
Definition qs_harris_utils.F:97
qs_interactions
Calculate the interaction radii for the operator matrix calculation.
Definition qs_interactions.F:17
qs_interactions::write_pgf_orb_radii
subroutine, public write_pgf_orb_radii(basis, atomic_kind_set, qs_kind_set, subsys_section)
Write the orbital basis function radii to the output unit.
Definition qs_interactions.F:658
qs_interactions::write_paw_radii
subroutine, public write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the one center projector.
Definition qs_interactions.F:942
qs_interactions::write_ppnl_radii
subroutine, public write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the projector functions of the Goedecker pseudopotential (GTH, non-local part) to ...
Definition qs_interactions.F:897
qs_interactions::init_se_nlradius
subroutine, public init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
...
Definition qs_interactions.F:500
qs_interactions::write_ppl_radii
subroutine, public write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the exponential functions of the Goedecker pseudopotential (GTH,...
Definition qs_interactions.F:848
qs_interactions::init_interaction_radii
subroutine, public init_interaction_radii(qs_control, qs_kind_set)
Initialize all the atomic kind radii for a given threshold value.
Definition qs_interactions.F:75
qs_interactions::write_core_charge_radii
subroutine, public write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the core charge distributions to the output unit.
Definition qs_interactions.F:603
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:454
qs_kind_types::init_gapw_nlcc
subroutine, public init_gapw_nlcc(qs_kind_set)
...
Definition qs_kind_types.F:1417
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:879
qs_kind_types::set_qs_kind
subroutine, public set_qs_kind(qs_kind, paw_atom, ghost, floating, hard_radius, hard0_radius, covalent_radius, vdw_radius, lmax_rho0, zeff, no_optimize, dispersion, u_minus_j, reltmat, dftb_parameter, xtb_parameter, elec_conf, pao_basis_size)
Set the components of an atomic kind data set.
Definition qs_kind_types.F:2841
qs_kind_types::write_qs_kind_set
subroutine, public write_qs_kind_set(qs_kind_set, subsys_section)
Write an atomic kind set data set to the output unit.
Definition qs_kind_types.F:3065
qs_kind_types::init_gapw_basis_set
subroutine, public init_gapw_basis_set(qs_kind_set, qs_control, force_env_section, modify_qs_control)
...
Definition qs_kind_types.F:1323
qs_kind_types::init_qs_kind_set
subroutine, public init_qs_kind_set(qs_kind_set)
Initialise an atomic kind set data set.
Definition qs_kind_types.F:1292
qs_kind_types::check_qs_kind_set
subroutine, public check_qs_kind_set(qs_kind_set, dft_control, subsys_section)
...
Definition qs_kind_types.F:2739
qs_kind_types::write_gto_basis_sets
subroutine, public write_gto_basis_sets(qs_kind_set, subsys_section)
Write all the GTO basis sets of an atomic kind set to the output unit (for the printing of the unnorm...
Definition qs_kind_types.F:3110
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:572
qs_ks_types::qs_ks_env_create
subroutine, public qs_ks_env_create(ks_env)
Allocates a new instance of ks_env.
Definition qs_ks_types.F:215
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::allocate_mo_set
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition qs_mo_types.F:206
qs_rho0_ggrid
Definition qs_rho0_ggrid.F:8
qs_rho0_ggrid::rho0_s_grid_create
subroutine, public rho0_s_grid_create(pw_env, rho0_mpole)
...
Definition qs_rho0_ggrid.F:276
qs_rho0_methods
Definition qs_rho0_methods.F:9
qs_rho0_methods::init_rho0
subroutine, public init_rho0(local_rho_set, qs_env, gapw_control, zcore)
...
Definition qs_rho0_methods.F:348
qs_rho0_types
Definition qs_rho0_types.F:8
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::init_rho_atom
subroutine, public init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:754
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_subsys_methods
Routines that work on qs_subsys_type.
Definition qs_subsys_methods.F:12
qs_subsys_methods::qs_subsys_create
subroutine, public qs_subsys_create(subsys, para_env, root_section, force_env_section, subsys_section, use_motion_section, cp_subsys, cell, cell_ref, elkind, silent)
Creates a qs_subsys. Optionally an existsing cp_subsys is used.
Definition qs_subsys_methods.F:73
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:134
qs_subsys_types::qs_subsys_set
subroutine, public qs_subsys_set(subsys, cp_subsys, local_particles, local_molecules, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:226
qs_wf_history_methods
Storage of past states of the qs_env. Methods to interpolate (or actually normally extrapolate) the n...
Definition qs_wf_history_methods.F:21
qs_wf_history_methods::wfi_create_for_kp
subroutine, public wfi_create_for_kp(wf_history)
...
Definition qs_wf_history_methods.F:379
qs_wf_history_methods::wfi_create
subroutine, public wfi_create(wf_history, interpolation_method_nr, extrapolation_order, has_unit_metric)
...
Definition qs_wf_history_methods.F:296
qs_wf_history_types
interpolate the wavefunctions to speed up the convergence when doing MD
Definition qs_wf_history_types.F:16
qs_wf_history_types::wfi_release
subroutine, public wfi_release(wf_history)
releases a wf_history of a wavefunction (see doc/ReferenceCounting.html)
Definition qs_wf_history_types.F:172
rel_control_types
parameters that control a relativistic calculation
Definition rel_control_types.F:15
rel_control_types::rel_c_create
subroutine, public rel_c_create(rel_control)
allocates and initializes an rel control object with the default values
Definition rel_control_types.F:75
rel_control_types::rel_c_read_parameters
subroutine, public rel_c_read_parameters(rel_control, dft_section)
reads the parameters of the relativistic section into the given rel_control
Definition rel_control_types.F:118
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
scf_control_types::scf_c_read_parameters
subroutine, public scf_c_read_parameters(scf_control, inp_section)
reads the parameters of the scf section into the given scf_control
Definition scf_control_types.F:313
scf_control_types::scf_c_write_parameters
subroutine, public scf_c_write_parameters(scf_control, dft_section)
writes out the scf parameters
Definition scf_control_types.F:544
scf_control_types::scf_c_create
subroutine, public scf_c_create(scf_control)
allocates and initializes an scf control object with the default values
Definition scf_control_types.F:158
semi_empirical_expns3_methods
Methods for handling the 1/R^3 residual integral part.
Definition semi_empirical_expns3_methods.F:12
semi_empirical_expns3_methods::semi_empirical_expns3_setup
subroutine, public semi_empirical_expns3_setup(qs_kind_set, se_control, method_id)
Setup the quantity necessary to handle the slowly convergent residual integral term 1/R^3.
Definition semi_empirical_expns3_methods.F:46
semi_empirical_int_arrays
Arrays of parameters used in the semi-empirical calculations \References Everywhere in this module TC...
Definition semi_empirical_int_arrays.F:17
semi_empirical_int_arrays::init_se_intd_array
subroutine, public init_se_intd_array()
Initialize all arrays used for the evaluation of the integrals.
Definition semi_empirical_int_arrays.F:142
semi_empirical_mpole_methods
Setup and Methods for semi-empirical multipole types.
Definition semi_empirical_mpole_methods.F:12
semi_empirical_mpole_methods::nddo_mpole_setup
subroutine, public nddo_mpole_setup(nddo_mpole, natom)
Setup NDDO multipole type.
Definition semi_empirical_mpole_methods.F:269
semi_empirical_mpole_types
Definition of the semi empirical multipole integral expansions types.
Definition semi_empirical_mpole_types.F:12
semi_empirical_store_int_types
Type to store integrals for semi-empirical calculations.
Definition semi_empirical_store_int_types.F:13
semi_empirical_store_int_types::semi_empirical_si_create
subroutine, public semi_empirical_si_create(store_int_env, se_section, compression)
Allocate semi-empirical store integrals type.
Definition semi_empirical_store_int_types.F:71
semi_empirical_types
Definition of the semi empirical parameter types.
Definition semi_empirical_types.F:12
semi_empirical_types::se_taper_create
subroutine, public se_taper_create(se_taper, integral_screening, do_ewald, taper_cou, range_cou, taper_exc, range_exc, taper_scr, range_scr, taper_lrc, range_lrc)
Creates the taper type used in SE calculations.
Definition semi_empirical_types.F:600
semi_empirical_utils
Working with the semi empirical parameter types.
Definition semi_empirical_utils.F:12
semi_empirical_utils::se_cutoff_compatible
subroutine, public se_cutoff_compatible(se_control, se_section, cell, output_unit)
Reset cutoffs trying to be somehow a bit smarter.
Definition semi_empirical_utils.F:56
tblite_interface
interface to tblite
Definition tblite_interface.F:14
tblite_interface::tb_set_calculator
subroutine, public tb_set_calculator(tb, typ)
...
Definition tblite_interface.F:255
tblite_interface::tb_init_wf
subroutine, public tb_init_wf(tb)
initialize wavefunction ...
Definition tblite_interface.F:217
tblite_interface::tb_init_geometry
subroutine, public tb_init_geometry(qs_env, tb)
intialize geometry objects ...
Definition tblite_interface.F:110
tblite_interface::tb_get_basis
subroutine, public tb_get_basis(tb, gto_basis_set, element_symbol, param, occ)
...
Definition tblite_interface.F:446
transport
routines for DFT+NEGF calculations (coupling with the quantum transport code OMEN)
Definition transport.F:19
transport::transport_env_create
subroutine, public transport_env_create(qs_env)
creates the transport environment
Definition transport.F:124
xtb_parameters
Read xTB parameters.
Definition xtb_parameters.F:12
xtb_parameters::xtb_parameters_set
subroutine, public xtb_parameters_set(param)
Read atom parameters for xTB Hamiltonian from input file.
Definition xtb_parameters.F:470
xtb_parameters::xtb_parameters_init
subroutine, public xtb_parameters_init(param, gfn_type, element_symbol, parameter_file_path, parameter_file_name, para_env)
...
Definition xtb_parameters.F:178
xtb_parameters::init_xtb_basis
subroutine, public init_xtb_basis(param, gto_basis_set, ngauss)
...
Definition xtb_parameters.F:544
xtb_potentials
xTB (repulsive) pair potentials Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov JCTC 1...
Definition xtb_potentials.F:15
xtb_potentials::xtb_pp_radius
subroutine, public xtb_pp_radius(qs_kind_set, ppradius, eps_pair, kfparam)
...
Definition xtb_potentials.F:356
xtb_types
Definition of the xTB parameter types.
Definition xtb_types.F:20
xtb_types::allocate_xtb_atom_param
subroutine, public allocate_xtb_atom_param(xtb_parameter)
...
Definition xtb_types.F:99
xtb_types::set_xtb_atom_param
subroutine, public set_xtb_atom_param(xtb_parameter, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, hen, zeta, xi, kappa0, alpg, electronegativity, occupation, chmax, en, kqat2, kcn, kq)
...
Definition xtb_types.F:299
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:599
cp_control_types::dftb_control_type
Definition cp_control_types.F:128
cp_control_types::gapw_control_type
Definition cp_control_types.F:245
cp_control_types::qs_control_type
Definition cp_control_types.F:377
cp_control_types::semi_empirical_control_type
Definition cp_control_types.F:220
cp_control_types::xtb_control_type
Definition cp_control_types.F:155
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_subsys_types::cp_subsys_type
represents a system: atoms, molecules, their pos,vel,...
Definition cp_subsys_types.F:89
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
ec_env_types::energy_correction_type
Contains information on the energy correction functional for KG.
Definition ec_env_types.F:55
ewald_environment_types::ewald_environment_type
to build arrays of pointers
Definition ewald_environment_types.F:56
ewald_pw_types::ewald_pw_type
Definition ewald_pw_types.F:63
exstates_types::excited_energy_type
Contains information on the excited states energy.
Definition exstates_types.F:54
fist_nonbond_env_types::fist_nonbond_env_type
Definition fist_nonbond_env_types.F:104
global_types::global_environment_type
contains the initially parsed file and the initial parallel environment
Definition global_types.F:66
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
lri_environment_types::lri_environment_type
Definition lri_environment_types.F:271
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:161
molecule_types::molecule_type
Definition molecule_types.F:110
mp2_types::mp2_type
Definition mp2_types.F:345
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
qmmm_types_low::qmmm_env_qm_type
...
Definition qmmm_types_low.F:195
qs_dftb_types::qs_dftb_pairpot_type
Definition qs_dftb_types.F:47
qs_dispersion_types::qs_dispersion_type
Definition qs_dispersion_types.F:34
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:219
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_gcp_types::qs_gcp_type
Definition qs_gcp_types.F:38
qs_harris_types::harris_type
Contains information on the Harris method.
Definition qs_harris_types.F:63
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:136
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:43
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_rho0_types::rho0_mpole_type
Definition qs_rho0_types.F:52
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56
qs_wf_history_types::qs_wf_history_type
keeps track of the previous wavefunctions and can extrapolate them for the next step of md
Definition qs_wf_history_types.F:98
rel_control_types::rel_control_type
contains the parameters needed by a relativistic calculation
Definition rel_control_types.F:55
scf_control_types::scf_control_type
Definition scf_control_types.F:124
semi_empirical_mpole_types::nddo_mpole_type
Global Multipolar NDDO information type.
Definition semi_empirical_mpole_types.F:54
semi_empirical_store_int_types::semi_empirical_si_type
Semi-empirical store integrals type.
Definition semi_empirical_store_int_types.F:43
semi_empirical_types::se_taper_type
Taper type use in semi-empirical calculations.
Definition semi_empirical_types.F:158