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qs_environment.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 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 cp_to_string
53 USE cp_output_handling, ONLY: cp_p_file,&
54 cp_print_key_finished_output,&
55 cp_print_key_should_output,&
56 cp_print_key_unit_nr
57 USE cp_subsys_types, ONLY: cp_subsys_type
58 USE cp_symmetry, ONLY: write_symmetry
59 USE distribution_1d_types, ONLY: distribution_1d_release,&
60 distribution_1d_type
61 USE distribution_methods, ONLY: distribute_molecules_1d
62 USE ec_env_types, ONLY: energy_correction_type
63 USE ec_environment, ONLY: ec_env_create,&
64 ec_write_input
65 USE et_coupling_types, ONLY: et_coupling_create
66 USE ewald_environment_types, ONLY: ewald_env_create,&
67 ewald_env_get,&
68 ewald_env_set,&
69 ewald_environment_type,&
70 read_ewald_section,&
71 read_ewald_section_tb
72 USE ewald_pw_methods, ONLY: ewald_pw_grid_update
73 USE ewald_pw_types, ONLY: ewald_pw_create,&
74 ewald_pw_type
75 USE exstates_types, ONLY: excited_energy_type,&
76 exstate_create
77 USE external_potential_types, ONLY: get_potential,&
78 init_potential,&
79 set_potential
80 USE fist_nonbond_env_types, ONLY: fist_nonbond_env_create,&
81 fist_nonbond_env_type
82 USE gamma, ONLY: init_md_ftable
83 USE global_types, ONLY: global_environment_type
84 USE hartree_local_methods, ONLY: init_coulomb_local
85 USE header, ONLY: dftb_header,&
86 qs_header,&
87 se_header,&
88 tblite_header,&
89 xtb_header
90 USE hfx_types, ONLY: compare_hfx_sections,&
91 hfx_create
92 USE input_constants, ONLY: &
93 dispersion_d2, dispersion_d3, dispersion_d3bj, do_et_ddapc, do_method_am1, do_method_dftb, &
94 do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, do_method_mndo, &
95 do_method_mndod, do_method_ofgpw, do_method_pdg, do_method_pm3, do_method_pm6, &
96 do_method_pm6fm, do_method_pnnl, do_method_rigpw, do_method_rm1, do_method_xtb, &
97 do_qmmm_gauss, do_qmmm_swave, general_roks, hden_atomic, kg_tnadd_embed_ri, rel_none, &
98 rel_trans_atom, smear_fermi_dirac, vdw_pairpot_dftd2, vdw_pairpot_dftd3, &
99 vdw_pairpot_dftd3bj, vdw_pairpot_dftd4, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, &
100 wfi_use_prev_wf_method_nr, xc_vdw_fun_none, xc_vdw_fun_nonloc, xc_vdw_fun_pairpot, &
101 xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
102 USE input_section_types, ONLY: section_get_ivals,&
103 section_vals_get,&
104 section_vals_get_subs_vals,&
105 section_vals_type,&
106 section_vals_val_get
107 USE kg_environment, ONLY: kg_env_create
108 USE kinds, ONLY: default_string_length,&
109 dp
110 USE kpoint_methods, ONLY: kpoint_env_initialize,&
111 kpoint_initialize,&
112 kpoint_initialize_mos
113 USE kpoint_types, ONLY: get_kpoint_info,&
114 kpoint_create,&
115 kpoint_type,&
116 read_kpoint_section,&
117 write_kpoint_info
118 USE lri_environment_init, ONLY: lri_env_basis,&
119 lri_env_init
120 USE lri_environment_types, ONLY: lri_environment_type
121 USE machine, ONLY: m_flush
122 USE mathconstants, ONLY: pi
123 USE message_passing, ONLY: mp_para_env_type
124 USE molecule_kind_types, ONLY: molecule_kind_type,&
125 write_molecule_kind_set
126 USE molecule_types, ONLY: molecule_type
127 USE mp2_setup, ONLY: read_mp2_section
128 USE mp2_types, ONLY: mp2_env_create,&
129 mp2_type
130 USE multipole_types, ONLY: do_multipole_none
131 USE orbital_pointers, ONLY: init_orbital_pointers
132 USE orbital_transformation_matrices, ONLY: init_spherical_harmonics
133 USE particle_methods, ONLY: write_particle_distances,&
134 write_qs_particle_coordinates,&
135 write_structure_data
136 USE particle_types, ONLY: particle_type
137 USE physcon, ONLY: kelvin
138 USE pw_env_types, ONLY: pw_env_type
139 USE qmmm_types_low, ONLY: qmmm_env_qm_type
140 USE qs_basis_rotation_methods, ONLY: qs_basis_rotation
141 USE qs_dftb_parameters, ONLY: qs_dftb_param_init
142 USE qs_dftb_types, ONLY: qs_dftb_pairpot_type
143 USE qs_dispersion_nonloc, ONLY: qs_dispersion_nonloc_init
144 USE qs_dispersion_pairpot, ONLY: qs_dispersion_pairpot_init
145 USE qs_dispersion_types, ONLY: qs_dispersion_type
146 USE qs_dispersion_utils, ONLY: qs_dispersion_env_set,&
147 qs_write_dispersion
148 USE qs_energy_types, ONLY: allocate_qs_energy,&
149 qs_energy_type
150 USE qs_environment_methods, ONLY: qs_env_setup
151 USE qs_environment_types, ONLY: get_qs_env,&
152 qs_environment_type,&
153 set_qs_env
154 USE qs_force_types, ONLY: qs_force_type
155 USE qs_gcp_types, ONLY: qs_gcp_type
156 USE qs_gcp_utils, ONLY: qs_gcp_env_set,&
157 qs_gcp_init
158 USE qs_harris_types, ONLY: harris_rhoin_init,&
159 harris_type
160 USE qs_harris_utils, ONLY: harris_env_create,&
161 harris_write_input
162 USE qs_interactions, ONLY: init_interaction_radii,&
163 init_se_nlradius,&
164 write_core_charge_radii,&
165 write_paw_radii,&
166 write_pgf_orb_radii,&
167 write_ppl_radii,&
168 write_ppnl_radii
169 USE qs_kind_types, ONLY: &
170 check_qs_kind_set, get_qs_kind, get_qs_kind_set, init_cneo_basis_set, init_gapw_basis_set, &
171 init_gapw_nlcc, init_qs_kind_set, qs_kind_type, set_qs_kind, write_gto_basis_sets, &
172 write_qs_kind_set
173 USE qs_ks_types, ONLY: qs_ks_env_create,&
174 qs_ks_env_type,&
175 set_ks_env
176 USE qs_local_rho_types, ONLY: local_rho_type
177 USE qs_mo_types, ONLY: allocate_mo_set,&
178 mo_set_type
179 USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
180 USE qs_rho0_methods, ONLY: init_rho0
181 USE qs_rho0_types, ONLY: rho0_mpole_type
182 USE qs_rho_atom_methods, ONLY: init_rho_atom
183 USE qs_rho_atom_types, ONLY: rho_atom_type
184 USE qs_subsys_methods, ONLY: qs_subsys_create
185 USE qs_subsys_types, ONLY: qs_subsys_get,&
186 qs_subsys_set,&
187 qs_subsys_type
188 USE qs_wf_history_methods, ONLY: wfi_create,&
189 wfi_create_for_kp
190 USE qs_wf_history_types, ONLY: qs_wf_history_type,&
191 wfi_release
192 USE rel_control_types, ONLY: rel_c_create,&
193 rel_c_read_parameters,&
194 rel_control_type
195 USE scf_control_types, ONLY: scf_c_create,&
196 scf_c_read_parameters,&
197 scf_c_write_parameters,&
198 scf_control_type
199 USE semi_empirical_expns3_methods, ONLY: semi_empirical_expns3_setup
200 USE semi_empirical_int_arrays, ONLY: init_se_intd_array
201 USE semi_empirical_mpole_methods, ONLY: nddo_mpole_setup
202 USE semi_empirical_mpole_types, ONLY: nddo_mpole_type
203 USE semi_empirical_store_int_types, ONLY: semi_empirical_si_create,&
204 semi_empirical_si_type
205 USE semi_empirical_types, ONLY: se_taper_create,&
206 se_taper_type
207 USE semi_empirical_utils, ONLY: se_cutoff_compatible
208 USE tblite_interface, ONLY: tb_get_basis,&
209 tb_init_geometry,&
210 tb_init_wf,&
211 tb_set_calculator
212 USE transport, ONLY: transport_env_create
213 USE xtb_parameters, ONLY: init_xtb_basis,&
214 xtb_parameters_init,&
215 xtb_parameters_set
216 USE xtb_potentials, ONLY: xtb_pp_radius
217 USE xtb_types, ONLY: allocate_xtb_atom_param,&
218 set_xtb_atom_param
219#include "./base/base_uses.f90"
220
221 IMPLICIT NONE
222
223 PRIVATE
224
225 ! *** Global parameters ***
226 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment'
227
228 ! *** Public subroutines ***
229 PUBLIC :: qs_init
230
231CONTAINS
232
233! **************************************************************************************************
234!> \brief Read the input and the database files for the setup of the
235!> QUICKSTEP environment.
236!> \param qs_env ...
237!> \param para_env ...
238!> \param root_section ...
239!> \param globenv ...
240!> \param cp_subsys ...
241!> \param kpoint_env ...
242!> \param cell ...
243!> \param cell_ref ...
244!> \param qmmm ...
245!> \param qmmm_env_qm ...
246!> \param force_env_section ...
247!> \param subsys_section ...
248!> \param use_motion_section ...
249!> \param silent ...
250!> \author Creation (22.05.2000,MK)
251! **************************************************************************************************
252 SUBROUTINE qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, cell, cell_ref, &
253 qmmm, qmmm_env_qm, force_env_section, subsys_section, &
254 use_motion_section, silent)
255
256 TYPE(qs_environment_type), POINTER :: qs_env
257 TYPE(mp_para_env_type), POINTER :: para_env
258 TYPE(section_vals_type), OPTIONAL, POINTER :: root_section
259 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
260 TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
261 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoint_env
262 TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
263 LOGICAL, INTENT(IN), OPTIONAL :: qmmm
264 TYPE(qmmm_env_qm_type), OPTIONAL, POINTER :: qmmm_env_qm
265 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
266 LOGICAL, INTENT(IN) :: use_motion_section
267 LOGICAL, INTENT(IN), OPTIONAL :: silent
268
269 CHARACTER(LEN=default_string_length) :: basis_type
270 INTEGER :: ikind, method_id, nelectron_total, &
271 nkind, nkp_grid(3)
272 LOGICAL :: do_admm_rpa, do_ec_hfx, do_et, do_exx, do_hfx, do_kpoints, is_identical, is_semi, &
273 mp2_present, my_qmmm, qmmm_decoupl, same_except_frac, use_ref_cell
274 REAL(kind=dp), DIMENSION(:, :), POINTER :: rtmat
275 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
276 TYPE(cell_type), POINTER :: my_cell, my_cell_ref
277 TYPE(cp_blacs_env_type), POINTER :: blacs_env
278 TYPE(dft_control_type), POINTER :: dft_control
279 TYPE(distribution_1d_type), POINTER :: local_particles
280 TYPE(energy_correction_type), POINTER :: ec_env
281 TYPE(excited_energy_type), POINTER :: exstate_env
282 TYPE(harris_type), POINTER :: harris_env
283 TYPE(kpoint_type), POINTER :: kpoints
284 TYPE(lri_environment_type), POINTER :: lri_env
285 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
286 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
287 TYPE(qs_ks_env_type), POINTER :: ks_env
288 TYPE(qs_subsys_type), POINTER :: subsys
289 TYPE(qs_wf_history_type), POINTER :: wf_history
290 TYPE(rel_control_type), POINTER :: rel_control
291 TYPE(scf_control_type), POINTER :: scf_control
292 TYPE(section_vals_type), POINTER :: dft_section, ec_hfx_section, ec_section, &
293 et_coupling_section, hfx_section, kpoint_section, mp2_section, rpa_hfx_section, &
294 transport_section
295
296 NULLIFY (my_cell, my_cell_ref, atomic_kind_set, particle_set, &
297 qs_kind_set, kpoint_section, dft_section, ec_section, &
298 subsys, ks_env, dft_control, blacs_env)
299
300 CALL set_qs_env(qs_env, input=force_env_section)
301 IF (.NOT. ASSOCIATED(subsys_section)) THEN
302 subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
303 END IF
304
305 ! QMMM
306 my_qmmm = .false.
307 IF (PRESENT(qmmm)) my_qmmm = qmmm
308 qmmm_decoupl = .false.
309 IF (PRESENT(qmmm_env_qm)) THEN
310 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
311 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
312 ! For GAUSS/SWAVE methods there could be a DDAPC decoupling requested
313 qmmm_decoupl = my_qmmm .AND. qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole
314 END IF
315 qs_env%qmmm_env_qm => qmmm_env_qm
316 END IF
317 CALL set_qs_env(qs_env=qs_env, qmmm=my_qmmm)
318
319 ! Possibly initialize arrays for SE
320 CALL section_vals_val_get(force_env_section, "DFT%QS%METHOD", i_val=method_id)
321 SELECT CASE (method_id)
322 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
323 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
324 CALL init_se_intd_array()
325 is_semi = .true.
326 CASE (do_method_xtb, do_method_dftb)
327 is_semi = .true.
328 CASE DEFAULT
329 is_semi = .false.
330 END SELECT
331
332 ALLOCATE (subsys)
333 CALL qs_subsys_create(subsys, para_env, &
334 force_env_section=force_env_section, &
335 subsys_section=subsys_section, &
336 use_motion_section=use_motion_section, &
337 root_section=root_section, &
338 cp_subsys=cp_subsys, cell=cell, cell_ref=cell_ref, &
339 elkind=is_semi, silent=silent)
340
341 ALLOCATE (ks_env)
342 CALL qs_ks_env_create(ks_env)
343 CALL set_ks_env(ks_env, subsys=subsys)
344 CALL set_qs_env(qs_env, ks_env=ks_env)
345
346 CALL qs_subsys_get(subsys, &
347 cell=my_cell, &
348 cell_ref=my_cell_ref, &
349 use_ref_cell=use_ref_cell, &
350 atomic_kind_set=atomic_kind_set, &
351 qs_kind_set=qs_kind_set, &
352 particle_set=particle_set)
353
354 CALL set_ks_env(ks_env, para_env=para_env)
355 IF (PRESENT(globenv)) THEN
356 CALL cp_blacs_env_create(blacs_env, para_env, globenv%blacs_grid_layout, &
357 globenv%blacs_repeatable)
358 ELSE
359 CALL cp_blacs_env_create(blacs_env, para_env)
360 END IF
361 CALL set_ks_env(ks_env, blacs_env=blacs_env)
362 CALL cp_blacs_env_release(blacs_env)
363
364 ! *** Setup the grids for the G-space Interpolation if any
365 CALL cp_ddapc_ewald_create(qs_env%cp_ddapc_ewald, qmmm_decoupl, my_cell, &
366 force_env_section, subsys_section, para_env)
367
368 ! kpoints
369 IF (PRESENT(kpoint_env)) THEN
370 kpoints => kpoint_env
371 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
372 CALL kpoint_initialize(kpoints, particle_set, my_cell)
373 ELSE
374 NULLIFY (kpoints)
375 CALL kpoint_create(kpoints)
376 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
377 kpoint_section => section_vals_get_subs_vals(qs_env%input, "DFT%KPOINTS")
378 CALL read_kpoint_section(kpoints, kpoint_section, my_cell%hmat)
379 CALL kpoint_initialize(kpoints, particle_set, my_cell)
380 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
381 CALL write_kpoint_info(kpoints, dft_section=dft_section)
382 END IF
383
384 CALL qs_init_subsys(qs_env, para_env, subsys, my_cell, my_cell_ref, use_ref_cell, &
385 subsys_section, silent=silent)
386
387 CALL get_qs_env(qs_env, dft_control=dft_control)
388 IF (method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
389 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
390 CALL lri_env_basis("LRI", qs_env, lri_env, qs_kind_set)
391 ELSE IF (method_id == do_method_rigpw) THEN
392 CALL cp_warn(__location__, "Experimental code: "// &
393 "RIGPW should only be used for testing.")
394 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
395 CALL lri_env_basis("RI", qs_env, lri_env, qs_kind_set)
396 END IF
397
398 IF (my_qmmm .AND. PRESENT(qmmm_env_qm) .AND. .NOT. dft_control%qs_control%commensurate_mgrids) THEN
399 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
400 CALL cp_abort(__location__, "QM/MM with coupling GAUSS or S-WAVE requires "// &
401 "keyword FORCE_EVAL/DFT/MGRID/COMMENSURATE to be enabled.")
402 END IF
403 END IF
404
405 ! more kpoint stuff
406 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints, blacs_env=blacs_env)
407 IF (do_kpoints) THEN
408 CALL kpoint_env_initialize(kpoints, para_env, blacs_env, with_aux_fit=dft_control%do_admm)
409 CALL kpoint_initialize_mos(kpoints, qs_env%mos)
410 CALL get_qs_env(qs_env=qs_env, wf_history=wf_history)
411 CALL wfi_create_for_kp(wf_history)
412 END IF
413 ! basis set symmetry rotations
414 IF (do_kpoints) THEN
415 CALL qs_basis_rotation(qs_env, kpoints)
416 END IF
417
418 do_hfx = .false.
419 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
420 CALL section_vals_get(hfx_section, explicit=do_hfx)
421 CALL get_qs_env(qs_env, dft_control=dft_control, scf_control=scf_control, nelectron_total=nelectron_total)
422 IF (do_hfx) THEN
423 ! Retrieve particle_set and atomic_kind_set (needed for both kinds of initialization)
424 nkp_grid = 1
425 IF (do_kpoints) CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid)
426 IF (dft_control%do_admm) THEN
427 basis_type = 'AUX_FIT'
428 ELSE
429 basis_type = 'ORB'
430 END IF
431 CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
432 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
433 nelectron_total=nelectron_total, nkp_grid=nkp_grid)
434 END IF
435
436 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
437 CALL section_vals_get(mp2_section, explicit=mp2_present)
438 IF (mp2_present) THEN
439 cpassert(ASSOCIATED(qs_env%mp2_env))
440 CALL read_mp2_section(qs_env%input, qs_env%mp2_env)
441 ! create the EXX section if necessary
442 do_exx = .false.
443 rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
444 CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
445 IF (do_exx) THEN
446
447 ! do_exx in call of hfx_create decides whether to go without ADMM (do_exx=.TRUE.) or with
448 ! ADMM (do_exx=.FALSE.)
449 CALL section_vals_val_get(mp2_section, "RI_RPA%ADMM", l_val=do_admm_rpa)
450
451 ! Reuse the HFX integrals from the qs_env if applicable
452 qs_env%mp2_env%ri_rpa%reuse_hfx = .true.
453 IF (.NOT. do_hfx) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
454 CALL compare_hfx_sections(hfx_section, rpa_hfx_section, is_identical, same_except_frac)
455 IF (.NOT. (is_identical .OR. same_except_frac)) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
456 IF (dft_control%do_admm .AND. .NOT. do_admm_rpa) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
457
458 IF (.NOT. qs_env%mp2_env%ri_rpa%reuse_hfx) THEN
459 IF (do_admm_rpa) THEN
460 basis_type = 'AUX_FIT'
461 ELSE
462 basis_type = 'ORB'
463 END IF
464 CALL hfx_create(qs_env%mp2_env%ri_rpa%x_data, para_env, rpa_hfx_section, atomic_kind_set, &
465 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
466 nelectron_total=nelectron_total)
467 ELSE
468 qs_env%mp2_env%ri_rpa%x_data => qs_env%x_data
469 END IF
470 END IF
471 END IF
472
473 IF (dft_control%qs_control%do_kg) THEN
474 CALL cite_reference(iannuzzi2006)
475 CALL kg_env_create(qs_env, qs_env%kg_env, qs_kind_set, qs_env%input)
476 END IF
477
478 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
479 CALL section_vals_val_get(dft_section, "EXCITED_STATES%_SECTION_PARAMETERS_", &
480 l_val=qs_env%excited_state)
481 NULLIFY (exstate_env)
482 CALL exstate_create(exstate_env, qs_env%excited_state, dft_section)
483 CALL set_qs_env(qs_env, exstate_env=exstate_env)
484
485 et_coupling_section => section_vals_get_subs_vals(qs_env%input, &
486 "PROPERTIES%ET_COUPLING")
487 CALL section_vals_get(et_coupling_section, explicit=do_et)
488 IF (do_et) CALL et_coupling_create(qs_env%et_coupling)
489
490 transport_section => section_vals_get_subs_vals(qs_env%input, "DFT%TRANSPORT")
491 CALL section_vals_get(transport_section, explicit=qs_env%do_transport)
492 IF (qs_env%do_transport) THEN
493 CALL transport_env_create(qs_env)
494 END IF
495
496 CALL get_qs_env(qs_env, harris_env=harris_env)
497 IF (qs_env%harris_method) THEN
498 ! initialize the Harris input density and potential integrals
499 CALL get_qs_env(qs_env, local_particles=local_particles)
500 CALL harris_rhoin_init(harris_env%rhoin, "RHOIN", qs_kind_set, atomic_kind_set, &
501 local_particles, dft_control%nspins)
502 ! Print information of the HARRIS section
503 CALL harris_write_input(harris_env)
504 END IF
505
506 NULLIFY (ec_env)
507 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
508 CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%_SECTION_PARAMETERS_", &
509 l_val=qs_env%energy_correction)
510 ec_section => section_vals_get_subs_vals(qs_env%input, "DFT%ENERGY_CORRECTION")
511 CALL ec_env_create(qs_env, ec_env, dft_section, ec_section)
512 CALL set_qs_env(qs_env, ec_env=ec_env)
513
514 IF (qs_env%energy_correction) THEN
515 ! Energy correction with Hartree-Fock exchange
516 ec_hfx_section => section_vals_get_subs_vals(ec_section, "XC%HF")
517 CALL section_vals_get(ec_hfx_section, explicit=do_ec_hfx)
518
519 IF (ec_env%do_ec_hfx) THEN
520
521 ! kpoints and HFX not yet compatible
522 IF (ec_env%do_kpoints) THEN
523 CALL cp_abort(__location__, &
524 "Energy correction methods with hybrid functionals "// &
525 "and kpoints is not yet available.")
526 END IF
527
528 ! Hybrid functionals require same basis
529 IF (ec_env%basis_inconsistent) THEN
530 CALL cp_abort(__location__, &
531 "Energy correction methods with hybrid functionals: "// &
532 "correction and ground state need to use the same basis. "// &
533 "Checked by comparing basis set names only.")
534 END IF
535
536 ! Similar to RPA_HFX we can check if HFX integrals from the qs_env can be reused
537 IF (ec_env%do_ec_admm .AND. .NOT. dft_control%do_admm) THEN
538 CALL cp_abort(__location__, "Need an ADMM input section for ADMM EC to work")
539 END IF
540
541 ec_env%reuse_hfx = .true.
542 IF (.NOT. do_hfx) ec_env%reuse_hfx = .false.
543 CALL compare_hfx_sections(hfx_section, ec_hfx_section, is_identical, same_except_frac)
544 IF (.NOT. (is_identical .OR. same_except_frac)) ec_env%reuse_hfx = .false.
545 IF (dft_control%do_admm .AND. .NOT. ec_env%do_ec_admm) ec_env%reuse_hfx = .false.
546
547 IF (.NOT. ec_env%reuse_hfx) THEN
548 IF (ec_env%do_ec_admm) THEN
549 basis_type = 'AUX_FIT'
550 ELSE
551 basis_type = 'ORB'
552 END IF
553 CALL hfx_create(ec_env%x_data, para_env, ec_hfx_section, atomic_kind_set, &
554 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
555 nelectron_total=nelectron_total)
556 ELSE
557 ec_env%x_data => qs_env%x_data
558 END IF
559 END IF
560
561 ! Print information of the EC section
562 CALL ec_write_input(ec_env)
563
564 END IF
565
566 IF (dft_control%qs_control%do_almo_scf) THEN
567 CALL almo_scf_env_create(qs_env)
568 END IF
569
570 ! see if we have atomic relativistic corrections
571 CALL get_qs_env(qs_env, rel_control=rel_control)
572 IF (rel_control%rel_method /= rel_none) THEN
573 IF (rel_control%rel_transformation == rel_trans_atom) THEN
574 nkind = SIZE(atomic_kind_set)
575 DO ikind = 1, nkind
576 NULLIFY (rtmat)
577 CALL calculate_atomic_relkin(atomic_kind_set(ikind), qs_kind_set(ikind), rel_control, rtmat)
578 IF (ASSOCIATED(rtmat)) CALL set_qs_kind(qs_kind_set(ikind), reltmat=rtmat)
579 END DO
580 END IF
581 END IF
582
583 END SUBROUTINE qs_init
584
585! **************************************************************************************************
586!> \brief Initialize the qs environment (subsys)
587!> \param qs_env ...
588!> \param para_env ...
589!> \param subsys ...
590!> \param cell ...
591!> \param cell_ref ...
592!> \param use_ref_cell ...
593!> \param subsys_section ...
594!> \param silent ...
595!> \author Creation (22.05.2000,MK)
596! **************************************************************************************************
597 SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell, subsys_section, &
598 silent)
599
600 TYPE(qs_environment_type), POINTER :: qs_env
601 TYPE(mp_para_env_type), POINTER :: para_env
602 TYPE(qs_subsys_type), POINTER :: subsys
603 TYPE(cell_type), POINTER :: cell, cell_ref
604 LOGICAL, INTENT(in) :: use_ref_cell
605 TYPE(section_vals_type), POINTER :: subsys_section
606 LOGICAL, INTENT(in), OPTIONAL :: silent
607
608 CHARACTER(len=*), PARAMETER :: routinen = 'qs_init_subsys'
609
610 CHARACTER(len=2) :: element_symbol
611 INTEGER :: gfn_type, handle, ikind, ispin, iw, lmax_sphere, maxl, maxlgto, maxlgto_lri, &
612 maxlgto_nuc, maxlppl, maxlppnl, method_id, multiplicity, my_ival, n_ao, n_mo_add, natom, &
613 nelectron, ngauss, nkind, output_unit, sort_basis, tnadd_method
614 INTEGER, DIMENSION(2) :: n_mo, nelectron_spin
615 INTEGER, DIMENSION(5) :: occ
616 INTEGER, DIMENSION(:), POINTER :: mo_index_range
617 LOGICAL :: all_potential_present, be_silent, cneo_potential_present, do_kpoints, do_ri_hfx, &
618 do_ri_mp2, do_ri_rpa, do_ri_sos_mp2, do_rpa_ri_exx, do_wfc_im_time, e1terms, &
619 has_unit_metric, lribas, mp2_present, orb_gradient, paw_atom
620 REAL(kind=dp) :: alpha, ccore, ewald_rcut, fxx, maxocc, &
621 rc, rcut, total_zeff_corr, &
622 verlet_skin, zeff_correction
623 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
624 TYPE(cp_logger_type), POINTER :: logger
625 TYPE(dft_control_type), POINTER :: dft_control
626 TYPE(dftb_control_type), POINTER :: dftb_control
627 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
628 TYPE(ewald_environment_type), POINTER :: ewald_env
629 TYPE(ewald_pw_type), POINTER :: ewald_pw
630 TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env
631 TYPE(gapw_control_type), POINTER :: gapw_control
632 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, &
633 rhoin_basis, ri_aux_basis_set, &
634 ri_hfx_basis, ri_xas_basis, &
635 tmp_basis_set
636 TYPE(harris_type), POINTER :: harris_env
637 TYPE(local_rho_type), POINTER :: local_rho_set
638 TYPE(lri_environment_type), POINTER :: lri_env
639 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
640 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
641 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
642 TYPE(mp2_type), POINTER :: mp2_env
643 TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole
644 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
645 TYPE(pw_env_type), POINTER :: pw_env
646 TYPE(qs_control_type), POINTER :: qs_control
647 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
648 POINTER :: dftb_potential
649 TYPE(qs_dispersion_type), POINTER :: dispersion_env
650 TYPE(qs_energy_type), POINTER :: energy
651 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
652 TYPE(qs_gcp_type), POINTER :: gcp_env
653 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
654 TYPE(qs_kind_type), POINTER :: qs_kind
655 TYPE(qs_ks_env_type), POINTER :: ks_env
656 TYPE(qs_wf_history_type), POINTER :: wf_history
657 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
658 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
659 TYPE(scf_control_type), POINTER :: scf_control
660 TYPE(se_taper_type), POINTER :: se_taper
661 TYPE(section_vals_type), POINTER :: dft_section, et_coupling_section, et_ddapc_section, &
662 ewald_section, harris_section, lri_section, mp2_section, nl_section, poisson_section, &
663 pp_section, print_section, qs_section, rixs_section, se_section, tddfpt_section, &
664 xc_section
665 TYPE(semi_empirical_control_type), POINTER :: se_control
666 TYPE(semi_empirical_si_type), POINTER :: se_store_int_env
667 TYPE(xtb_control_type), POINTER :: xtb_control
668
669 CALL timeset(routinen, handle)
670 NULLIFY (logger)
671 logger => cp_get_default_logger()
672 output_unit = cp_logger_get_default_io_unit(logger)
673
674 be_silent = .false.
675 IF (PRESENT(silent)) be_silent = silent
676
677 CALL cite_reference(cp2kqs2020)
678
679 ! Initialise the Quickstep environment
680 NULLIFY (mos, se_taper)
681 NULLIFY (dft_control)
682 NULLIFY (energy)
683 NULLIFY (force)
684 NULLIFY (local_molecules)
685 NULLIFY (local_particles)
686 NULLIFY (scf_control)
687 NULLIFY (dft_section)
688 NULLIFY (et_coupling_section)
689 NULLIFY (ks_env)
690 NULLIFY (mos_last_converged)
691 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
692 qs_section => section_vals_get_subs_vals(dft_section, "QS")
693 et_coupling_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%ET_COUPLING")
694 ! reimplemented TDDFPT
695 tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
696 rixs_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%RIXS")
697
698 CALL qs_subsys_get(subsys, particle_set=particle_set, &
699 qs_kind_set=qs_kind_set, &
700 atomic_kind_set=atomic_kind_set, &
701 molecule_set=molecule_set, &
702 molecule_kind_set=molecule_kind_set)
703
704 ! Read the input section with the DFT control parameters
705 CALL read_dft_control(dft_control, dft_section)
706
707 ! Set periodicity flag
708 dft_control%qs_control%periodicity = sum(cell%perd)
709
710 ! Read the input section with the Quickstep control parameters
711 CALL read_qs_section(dft_control%qs_control, qs_section)
712
713 ! Print the Quickstep program banner (copyright and version number)
714 IF (.NOT. be_silent) THEN
715 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PROGRAM_BANNER", extension=".Log")
716 CALL section_vals_val_get(qs_section, "METHOD", i_val=method_id)
717 SELECT CASE (method_id)
718 CASE DEFAULT
719 CALL qs_header(iw)
720 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
721 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
722 CALL se_header(iw)
723 CASE (do_method_dftb)
724 CALL dftb_header(iw)
725 CASE (do_method_xtb)
726 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
727 CALL tblite_header(iw, dft_control%qs_control%xtb_control%tblite_method)
728 ELSE
729 gfn_type = dft_control%qs_control%xtb_control%gfn_type
730 CALL xtb_header(iw, gfn_type)
731 END IF
732 END SELECT
733 CALL cp_print_key_finished_output(iw, logger, dft_section, &
734 "PRINT%PROGRAM_BANNER")
735 END IF
736
737 IF (dft_control%do_sccs .AND. dft_control%qs_control%gapw) THEN
738 cpabort("SCCS is not yet implemented with GAPW")
739 END IF
740 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
741 IF (do_kpoints) THEN
742 ! reset some of the settings for wfn extrapolation for kpoints
743 SELECT CASE (dft_control%qs_control%wf_interpolation_method_nr)
744 CASE (wfi_linear_wf_method_nr, wfi_linear_ps_method_nr)
745 CALL cp_warn(__location__, "Linear WFN-based extrapolation methods are not "// &
746 "implemented for k-points. Switching to USE_PREV_WF.")
747 dft_control%qs_control%wf_interpolation_method_nr = wfi_use_prev_wf_method_nr
748 END SELECT
749 END IF
750
751 ! Check if any kind of electron transfer calculation has to be performed
752 CALL section_vals_val_get(et_coupling_section, "TYPE_OF_CONSTRAINT", i_val=my_ival)
753 dft_control%qs_control%et_coupling_calc = .false.
754 IF (my_ival == do_et_ddapc) THEN
755 et_ddapc_section => section_vals_get_subs_vals(et_coupling_section, "DDAPC_RESTRAINT_A")
756 dft_control%qs_control%et_coupling_calc = .true.
757 dft_control%qs_control%ddapc_restraint = .true.
758 CALL read_ddapc_section(dft_control%qs_control, ddapc_restraint_section=et_ddapc_section)
759 END IF
760
761 CALL read_mgrid_section(dft_control%qs_control, dft_section)
762
763 ! Reimplemented TDDFPT
764 CALL read_tddfpt2_control(dft_control%tddfpt2_control, tddfpt_section, dft_control%qs_control)
765
766 ! RIXS
767 CALL section_vals_get(rixs_section, explicit=qs_env%do_rixs)
768 IF (qs_env%do_rixs) THEN
769 CALL read_rixs_control(dft_control%rixs_control, rixs_section, dft_control%qs_control)
770 END IF
771
772 ! Create relativistic control section
773 block
774 TYPE(rel_control_type), POINTER :: rel_control
775 ALLOCATE (rel_control)
776 CALL rel_c_create(rel_control)
777 CALL rel_c_read_parameters(rel_control, dft_section)
778 CALL set_qs_env(qs_env, rel_control=rel_control)
779 END block
780
781 ! Read DFTB parameter files
782 IF (dft_control%qs_control%method_id == do_method_dftb) THEN
783 NULLIFY (ewald_env, ewald_pw, dftb_potential)
784 dftb_control => dft_control%qs_control%dftb_control
785 CALL qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, &
786 subsys_section=subsys_section, para_env=para_env)
787 CALL set_qs_env(qs_env, dftb_potential=dftb_potential)
788 ! check for Ewald
789 IF (dftb_control%do_ewald) THEN
790 ALLOCATE (ewald_env)
791 CALL ewald_env_create(ewald_env, para_env)
792 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
793 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
794 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
795 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
796 CALL get_qs_kind_set(qs_kind_set, basis_rcut=ewald_rcut)
797 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat)
798 ALLOCATE (ewald_pw)
799 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
800 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
801 END IF
802 ELSEIF (dft_control%qs_control%method_id == do_method_xtb) THEN
803 ! Read xTB parameter file
804 xtb_control => dft_control%qs_control%xtb_control
805 CALL get_qs_env(qs_env, nkind=nkind)
806 IF (xtb_control%do_tblite) THEN
807 ! put geometry to tblite
808 CALL tb_init_geometry(qs_env, qs_env%tb_tblite)
809 ! select tblite method
810 CALL tb_set_calculator(qs_env%tb_tblite, xtb_control%tblite_method)
811 !set up wave function
812 CALL tb_init_wf(qs_env%tb_tblite)
813 !get basis set
814 DO ikind = 1, nkind
815 qs_kind => qs_kind_set(ikind)
816 ! Setup proper xTB parameters
817 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
818 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
819 ! Set default parameters
820 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
821
822 NULLIFY (tmp_basis_set)
823 CALL tb_get_basis(qs_env%tb_tblite, tmp_basis_set, element_symbol, qs_kind%xtb_parameter, occ)
824 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
825 CALL set_xtb_atom_param(qs_kind%xtb_parameter, occupation=occ)
826
827 !setting the potential for the computation
828 zeff_correction = 0.0_dp
829 CALL init_potential(qs_kind%all_potential, itype="BARE", &
830 zeff=real(sum(occ), dp), zeff_correction=zeff_correction)
831 END DO
832 ELSE
833 NULLIFY (ewald_env, ewald_pw)
834 DO ikind = 1, nkind
835 qs_kind => qs_kind_set(ikind)
836 ! Setup proper xTB parameters
837 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
838 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
839 ! Set default parameters
840 gfn_type = dft_control%qs_control%xtb_control%gfn_type
841 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
842 CALL xtb_parameters_init(qs_kind%xtb_parameter, gfn_type, element_symbol, &
843 xtb_control%parameter_file_path, xtb_control%parameter_file_name, &
844 para_env)
845 ! set dependent parameters
846 CALL xtb_parameters_set(qs_kind%xtb_parameter)
847 ! Generate basis set
848 NULLIFY (tmp_basis_set)
849 IF (qs_kind%xtb_parameter%z == 1) THEN
850 ! special case hydrogen
851 ngauss = xtb_control%h_sto_ng
852 ELSE
853 ngauss = xtb_control%sto_ng
854 END IF
855 IF (qs_kind%xtb_parameter%defined) THEN
856 CALL init_xtb_basis(qs_kind%xtb_parameter, tmp_basis_set, ngauss)
857 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
858 ELSE
859 CALL set_qs_kind(qs_kind, ghost=.true.)
860 IF (ASSOCIATED(qs_kind%all_potential)) THEN
861 DEALLOCATE (qs_kind%all_potential%elec_conf)
862 DEALLOCATE (qs_kind%all_potential)
863 END IF
864 END IF
865 ! potential
866 IF (qs_kind%xtb_parameter%defined) THEN
867 zeff_correction = 0.0_dp
868 CALL init_potential(qs_kind%all_potential, itype="BARE", &
869 zeff=qs_kind%xtb_parameter%zeff, zeff_correction=zeff_correction)
870 CALL get_potential(qs_kind%all_potential, alpha_core_charge=alpha)
871 ccore = qs_kind%xtb_parameter%zeff*sqrt((alpha/pi)**3)
872 CALL set_potential(qs_kind%all_potential, ccore_charge=ccore)
873 qs_kind%xtb_parameter%zeff = qs_kind%xtb_parameter%zeff - zeff_correction
874 END IF
875 END DO
876 !
877 ! set repulsive potential range
878 !
879 ALLOCATE (xtb_control%rcpair(nkind, nkind))
880 CALL xtb_pp_radius(qs_kind_set, xtb_control%rcpair, xtb_control%eps_pair, xtb_control%kf)
881 ! check for Ewald
882 IF (xtb_control%do_ewald) THEN
883 ALLOCATE (ewald_env)
884 CALL ewald_env_create(ewald_env, para_env)
885 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
886 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
887 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
888 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
889 IF (gfn_type == 0) THEN
890 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
891 silent=silent, pset="EEQ")
892 ELSE
893 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
894 silent=silent)
895 END IF
896 ALLOCATE (ewald_pw)
897 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
898 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
899 END IF
900 END IF
901 END IF
902 ! lri or ri env initialization
903 lri_section => section_vals_get_subs_vals(qs_section, "LRIGPW")
904 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. &
905 dft_control%qs_control%lri_optbas .OR. &
906 dft_control%qs_control%method_id == do_method_rigpw) THEN
907 CALL lri_env_init(lri_env, lri_section)
908 CALL set_qs_env(qs_env, lri_env=lri_env)
909 END IF
910
911 ! Check basis and fill in missing parts
912 CALL check_qs_kind_set(qs_kind_set, dft_control, subsys_section=subsys_section)
913
914 ! Check that no all-electron potential is present if GPW or GAPW_XC
915 CALL get_qs_kind_set(qs_kind_set, all_potential_present=all_potential_present)
916 IF ((dft_control%qs_control%method_id == do_method_gpw) .OR. &
917 (dft_control%qs_control%method_id == do_method_gapw_xc) .OR. &
918 (dft_control%qs_control%method_id == do_method_ofgpw)) THEN
919 IF (all_potential_present) THEN
920 cpabort("All-electron calculations with GPW, GAPW_XC, and OFGPW are not implemented")
921 END IF
922 END IF
923
924 ! Check that no cneo potential is present if not GAPW
925 CALL get_qs_kind_set(qs_kind_set, cneo_potential_present=cneo_potential_present)
926 IF (cneo_potential_present .AND. &
927 dft_control%qs_control%method_id /= do_method_gapw) THEN
928 cpabort("CNEO calculations require GAPW method")
929 END IF
930
931 ! DFT+U
932 CALL get_qs_kind_set(qs_kind_set, dft_plus_u_atom_present=dft_control%dft_plus_u)
933
934 IF (dft_control%do_admm) THEN
935 ! Check if ADMM basis is available
936 CALL get_qs_env(qs_env, nkind=nkind)
937 DO ikind = 1, nkind
938 NULLIFY (aux_fit_basis)
939 qs_kind => qs_kind_set(ikind)
940 CALL get_qs_kind(qs_kind, basis_set=aux_fit_basis, basis_type="AUX_FIT")
941 IF (.NOT. (ASSOCIATED(aux_fit_basis))) THEN
942 ! AUX_FIT basis set is not available
943 cpabort("AUX_FIT basis set is not defined. ")
944 END IF
945 END DO
946 END IF
947
948 lribas = .false.
949 e1terms = .false.
950 IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
951 lribas = .true.
952 CALL get_qs_env(qs_env, lri_env=lri_env)
953 e1terms = lri_env%exact_1c_terms
954 END IF
955 IF (dft_control%qs_control%do_kg) THEN
956 CALL section_vals_val_get(dft_section, "KG_METHOD%TNADD_METHOD", i_val=tnadd_method)
957 IF (tnadd_method == kg_tnadd_embed_ri) lribas = .true.
958 END IF
959 IF (lribas) THEN
960 ! Check if LRI_AUX basis is available, auto-generate if needed
961 CALL get_qs_env(qs_env, nkind=nkind)
962 DO ikind = 1, nkind
963 NULLIFY (lri_aux_basis)
964 qs_kind => qs_kind_set(ikind)
965 CALL get_qs_kind(qs_kind, basis_set=lri_aux_basis, basis_type="LRI_AUX")
966 IF (.NOT. (ASSOCIATED(lri_aux_basis))) THEN
967 ! LRI_AUX basis set is not yet loaded
968 CALL cp_warn(__location__, "Automatic Generation of LRI_AUX basis. "// &
969 "This is experimental code.")
970 ! Generate a default basis
971 CALL create_lri_aux_basis_set(lri_aux_basis, qs_kind, dft_control%auto_basis_lri_aux, e1terms)
972 CALL add_basis_set_to_container(qs_kind%basis_sets, lri_aux_basis, "LRI_AUX")
973 END IF
974 END DO
975 END IF
976
977 CALL section_vals_val_get(qs_env%input, "DFT%XC%HF%RI%_SECTION_PARAMETERS_", l_val=do_ri_hfx)
978 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF%RI%_SECTION_PARAMETERS_", &
979 l_val=do_rpa_ri_exx)
980 IF (do_ri_hfx .OR. do_rpa_ri_exx) THEN
981 CALL get_qs_env(qs_env, nkind=nkind)
982 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
983 DO ikind = 1, nkind
984 NULLIFY (ri_hfx_basis)
985 qs_kind => qs_kind_set(ikind)
986 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_hfx_basis, &
987 basis_type="RI_HFX")
988 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
989 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
990 IF (dft_control%do_admm) THEN
991 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
992 basis_type="AUX_FIT", basis_sort=sort_basis)
993 ELSE
994 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
995 basis_sort=sort_basis)
996 END IF
997 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HFX")
998 END IF
999 END DO
1000 END IF
1001
1002 IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1003 ! Check if RI_HXC basis is available, auto-generate if needed
1004 CALL get_qs_env(qs_env, nkind=nkind)
1005 DO ikind = 1, nkind
1006 NULLIFY (ri_hfx_basis)
1007 qs_kind => qs_kind_set(ikind)
1008 CALL get_qs_kind(qs_kind, basis_set=ri_hfx_basis, basis_type="RI_HXC")
1009 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
1010 ! Generate a default basis
1011 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hxc)
1012 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HXC")
1013 END IF
1014 END DO
1015 END IF
1016
1017 ! Harris method
1018 NULLIFY (harris_env)
1019 CALL section_vals_val_get(dft_section, "HARRIS_METHOD%_SECTION_PARAMETERS_", &
1020 l_val=qs_env%harris_method)
1021 harris_section => section_vals_get_subs_vals(dft_section, "HARRIS_METHOD")
1022 CALL harris_env_create(qs_env, harris_env, harris_section)
1023 CALL set_qs_env(qs_env, harris_env=harris_env)
1024 !
1025 IF (qs_env%harris_method) THEN
1026 CALL get_qs_env(qs_env, nkind=nkind)
1027 ! Check if RI_HXC basis is available, auto-generate if needed
1028 DO ikind = 1, nkind
1029 NULLIFY (tmp_basis_set)
1030 qs_kind => qs_kind_set(ikind)
1031 CALL get_qs_kind(qs_kind, basis_set=rhoin_basis, basis_type="RHOIN")
1032 IF (.NOT. (ASSOCIATED(rhoin_basis))) THEN
1033 ! Generate a default basis
1034 CALL create_ri_aux_basis_set(tmp_basis_set, qs_kind, dft_control%auto_basis_ri_hxc)
1035 IF (qs_env%harris_env%density_source == hden_atomic) THEN
1036 CALL create_primitive_basis_set(tmp_basis_set, rhoin_basis, lmax=0)
1037 CALL deallocate_gto_basis_set(tmp_basis_set)
1038 ELSE
1039 rhoin_basis => tmp_basis_set
1040 END IF
1041 CALL add_basis_set_to_container(qs_kind%basis_sets, rhoin_basis, "RHOIN")
1042 END IF
1043 END DO
1044 END IF
1045
1046 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
1047 CALL section_vals_get(mp2_section, explicit=mp2_present)
1048 IF (mp2_present) THEN
1049
1050 ! basis should be sorted for imaginary time RPA/GW
1051 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
1052 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
1053 l_val=do_wfc_im_time)
1054
1055 IF (do_wfc_im_time .AND. sort_basis /= basis_sort_zet) THEN
1056 CALL cp_warn(__location__, &
1057 "Low-scaling RPA requires SORT_BASIS EXP keyword (in DFT input section) for good performance")
1058 END IF
1059
1060 ! Check if RI_AUX basis (for MP2/RPA) is given, auto-generate if not
1061 CALL mp2_env_create(qs_env%mp2_env)
1062 CALL get_qs_env(qs_env, mp2_env=mp2_env, nkind=nkind)
1063 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", l_val=do_ri_mp2)
1064 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", l_val=do_ri_sos_mp2)
1065 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", l_val=do_ri_rpa)
1066 IF (do_ri_mp2 .OR. do_ri_sos_mp2 .OR. do_ri_rpa) THEN
1067 DO ikind = 1, nkind
1068 NULLIFY (ri_aux_basis_set)
1069 qs_kind => qs_kind_set(ikind)
1070 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_aux_basis_set, &
1071 basis_type="RI_AUX")
1072 IF (.NOT. (ASSOCIATED(ri_aux_basis_set))) THEN
1073 ! RI_AUX basis set is not yet loaded
1074 ! Generate a default basis
1075 CALL create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, dft_control%auto_basis_ri_aux, basis_sort=sort_basis)
1076 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_aux_basis_set, "RI_AUX")
1077 ! Add a flag, which allows to check if the basis was generated
1078 ! when applying ERI_METHOD OS to mp2, ri-rpa, gw etc
1079 qs_env%mp2_env%ri_aux_auto_generated = .true.
1080 END IF
1081 END DO
1082 END IF
1083
1084 END IF
1085
1086 IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1087 ! Check if RI_XAS basis is given, auto-generate if not
1088 CALL get_qs_env(qs_env, nkind=nkind)
1089 DO ikind = 1, nkind
1090 NULLIFY (ri_xas_basis)
1091 qs_kind => qs_kind_set(ikind)
1092 CALL get_qs_kind(qs_kind, basis_set=ri_xas_basis, basis_type="RI_XAS")
1093 IF (.NOT. ASSOCIATED(ri_xas_basis)) THEN
1094 ! Generate a default basis
1095 CALL create_ri_aux_basis_set(ri_xas_basis, qs_kind, dft_control%auto_basis_ri_xas)
1096 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_xas_basis, "RI_XAS")
1097 END IF
1098 END DO
1099 END IF
1100
1101 ! Initialize the spherical harmonics and the orbital transformation matrices
1102 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto, maxlppl=maxlppl, maxlppnl=maxlppnl)
1103
1104 ! CNEO nuclear basis contributes to GAPW rho0
1105 IF (cneo_potential_present) THEN
1106 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_nuc, basis_type="NUC")
1107 maxlgto = max(maxlgto, maxlgto_nuc)
1108 END IF
1109 lmax_sphere = dft_control%qs_control%gapw_control%lmax_sphere
1110 IF (lmax_sphere < 0) THEN
1111 lmax_sphere = 2*maxlgto
1112 dft_control%qs_control%gapw_control%lmax_sphere = lmax_sphere
1113 END IF
1114 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
1115 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="LRI_AUX")
1116 !take maxlgto from lri basis if larger (usually)
1117 maxlgto = max(maxlgto, maxlgto_lri)
1118 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1119 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_HXC")
1120 maxlgto = max(maxlgto, maxlgto_lri)
1121 END IF
1122 IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1123 !done as a precaution
1124 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_XAS")
1125 maxlgto = max(maxlgto, maxlgto_lri)
1126 END IF
1127 maxl = max(2*maxlgto, maxlppl, maxlppnl, lmax_sphere) + 1
1128
1129 CALL init_orbital_pointers(maxl)
1130
1131 CALL init_spherical_harmonics(maxl, 0)
1132
1133 ! Initialise the qs_kind_set
1134 CALL init_qs_kind_set(qs_kind_set)
1135
1136 ! Initialise GAPW soft basis and projectors
1137 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1138 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1139 qs_control => dft_control%qs_control
1140 CALL init_gapw_basis_set(qs_kind_set, qs_control, qs_env%input)
1141 END IF
1142
1143 ! Initialise CNEO nuclear soft basis
1144 IF (cneo_potential_present) THEN
1145 CALL init_cneo_basis_set(qs_kind_set, qs_control)
1146 END IF
1147
1148 ! Initialize the pretabulation for the calculation of the
1149 ! incomplete Gamma function F_n(t) after McMurchie-Davidson
1150 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1151 maxl = max(3*maxlgto + 1, 0)
1152 CALL init_md_ftable(maxl)
1153
1154 ! Initialize the atomic interaction radii
1155 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1156 !
1157 IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1158 IF (.NOT. dft_control%qs_control%xtb_control%do_tblite) THEN
1159 ! cutoff radius
1160 CALL get_qs_env(qs_env, nkind=nkind)
1161 DO ikind = 1, nkind
1162 qs_kind => qs_kind_set(ikind)
1163 IF (qs_kind%xtb_parameter%defined) THEN
1164 CALL get_qs_kind(qs_kind, basis_set=tmp_basis_set)
1165 rcut = xtb_control%coulomb_sr_cut
1166 fxx = 2.0_dp*xtb_control%coulomb_sr_eps*qs_kind%xtb_parameter%eta**2
1167 fxx = 0.80_dp*(1.0_dp/fxx)**0.3333_dp
1168 rcut = min(rcut, xtb_control%coulomb_sr_cut)
1169 qs_kind%xtb_parameter%rcut = min(rcut, fxx)
1170 ELSE
1171 qs_kind%xtb_parameter%rcut = 0.0_dp
1172 END IF
1173 END DO
1174 END IF
1175 END IF
1176
1177 IF (.NOT. be_silent) THEN
1178 CALL write_pgf_orb_radii("orb", atomic_kind_set, qs_kind_set, subsys_section)
1179 CALL write_pgf_orb_radii("aux", atomic_kind_set, qs_kind_set, subsys_section)
1180 CALL write_pgf_orb_radii("lri", atomic_kind_set, qs_kind_set, subsys_section)
1181 CALL write_pgf_orb_radii("nuc", atomic_kind_set, qs_kind_set, subsys_section)
1182 CALL write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
1183 CALL write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1184 CALL write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1185 CALL write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
1186 END IF
1187
1188 ! Distribute molecules and atoms using the new data structures
1189 CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1190 particle_set=particle_set, &
1191 local_particles=local_particles, &
1192 molecule_kind_set=molecule_kind_set, &
1193 molecule_set=molecule_set, &
1194 local_molecules=local_molecules, &
1195 force_env_section=qs_env%input)
1196
1197 ! SCF parameters
1198 ALLOCATE (scf_control)
1199 ! set (non)-self consistency
1200 IF (dft_control%qs_control%dftb) THEN
1201 scf_control%non_selfconsistent = .NOT. dft_control%qs_control%dftb_control%self_consistent
1202 END IF
1203 IF (dft_control%qs_control%xtb) THEN
1204 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1205 scf_control%non_selfconsistent = .false.
1206 ELSE
1207 scf_control%non_selfconsistent = (dft_control%qs_control%xtb_control%gfn_type == 0)
1208 END IF
1209 END IF
1210 IF (qs_env%harris_method) THEN
1211 scf_control%non_selfconsistent = .true.
1212 END IF
1213 CALL scf_c_create(scf_control)
1214 CALL scf_c_read_parameters(scf_control, dft_section)
1215
1216 ! Allocate the data structure for Quickstep energies
1217 CALL allocate_qs_energy(energy)
1218
1219 ! Check for orthogonal basis
1220 has_unit_metric = .false.
1221 IF (dft_control%qs_control%semi_empirical) THEN
1222 IF (dft_control%qs_control%se_control%orthogonal_basis) has_unit_metric = .true.
1223 END IF
1224 IF (dft_control%qs_control%dftb) THEN
1225 IF (dft_control%qs_control%dftb_control%orthogonal_basis) has_unit_metric = .true.
1226 END IF
1227 CALL set_qs_env(qs_env, has_unit_metric=has_unit_metric)
1228
1229 ! Activate the interpolation
1230 CALL wfi_create(wf_history, &
1231 interpolation_method_nr= &
1232 dft_control%qs_control%wf_interpolation_method_nr, &
1233 extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
1234 has_unit_metric=has_unit_metric)
1235
1236 ! Set the current Quickstep environment
1237 CALL set_qs_env(qs_env=qs_env, &
1238 scf_control=scf_control, &
1239 wf_history=wf_history)
1240
1241 CALL qs_subsys_set(subsys, &
1242 cell_ref=cell_ref, &
1243 use_ref_cell=use_ref_cell, &
1244 energy=energy, &
1245 force=force)
1246
1247 CALL get_qs_env(qs_env, ks_env=ks_env)
1248 CALL set_ks_env(ks_env, dft_control=dft_control)
1249
1250 CALL qs_subsys_set(subsys, local_molecules=local_molecules, &
1251 local_particles=local_particles, cell=cell)
1252
1253 CALL distribution_1d_release(local_particles)
1254 CALL distribution_1d_release(local_molecules)
1255 CALL wfi_release(wf_history)
1256
1257 CALL get_qs_env(qs_env=qs_env, &
1258 atomic_kind_set=atomic_kind_set, &
1259 dft_control=dft_control, &
1260 scf_control=scf_control)
1261
1262 ! Decide what conditions need mo_derivs
1263 ! right now, this only appears to be OT
1264 IF (dft_control%qs_control%do_ls_scf .OR. &
1265 dft_control%qs_control%do_almo_scf) THEN
1266 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1267 ELSE
1268 IF (scf_control%use_ot) THEN
1269 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.true.)
1270 ELSE
1271 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1272 END IF
1273 END IF
1274
1275 ! XXXXXXX this is backwards XXXXXXXX
1276 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1277 IF (.NOT. scf_control%smear%do_smear) THEN
1278 ! set tblite default smearing
1279 scf_control%smear%do_smear = .true.
1280 scf_control%smear%method = smear_fermi_dirac
1281 scf_control%smear%electronic_temperature = 300._dp/kelvin
1282 scf_control%smear%eps_fermi_dirac = 1.e-6_dp
1283 END IF
1284 END IF
1285 dft_control%smear = scf_control%smear%do_smear
1286
1287 ! Periodic efield needs equal occupation and orbital gradients
1288 IF (.NOT. (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb)) THEN
1289 IF (dft_control%apply_period_efield) THEN
1290 CALL get_qs_env(qs_env=qs_env, requires_mo_derivs=orb_gradient)
1291 IF (.NOT. orb_gradient) THEN
1292 CALL cp_abort(__location__, "Periodic Efield needs orbital gradient and direct optimization."// &
1293 " Use the OT optimization method.")
1294 END IF
1295 IF (dft_control%smear) THEN
1296 CALL cp_abort(__location__, "Periodic Efield needs equal occupation numbers."// &
1297 " Smearing option is not possible.")
1298 END IF
1299 END IF
1300 END IF
1301
1302 ! Initialize the GAPW local densities and potentials
1303 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1304 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1305 ! Allocate and initialize the set of atomic densities
1306 NULLIFY (rho_atom_set)
1307 gapw_control => dft_control%qs_control%gapw_control
1308 CALL init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
1309 CALL set_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
1310 IF (dft_control%qs_control%method_id /= do_method_gapw_xc) THEN
1311 CALL get_qs_env(qs_env=qs_env, local_rho_set=local_rho_set, natom=natom)
1312 ! Allocate and initialize the compensation density rho0
1313 CALL init_rho0(local_rho_set, qs_env, gapw_control)
1314 ! Allocate and Initialize the local coulomb term
1315 CALL init_coulomb_local(qs_env%hartree_local, natom)
1316 END IF
1317 ! NLCC
1318 CALL init_gapw_nlcc(qs_kind_set)
1319 ! Accurate XC integration
1320 IF (gapw_control%accurate_xcint) THEN
1321 cpassert(.NOT. ASSOCIATED(gapw_control%aw))
1322 CALL get_qs_env(qs_env, nkind=nkind)
1323 ALLOCATE (gapw_control%aw(nkind))
1324 alpha = gapw_control%aweights
1325 DO ikind = 1, nkind
1326 qs_kind => qs_kind_set(ikind)
1327 CALL get_qs_kind(qs_kind, hard_radius=rc, paw_atom=paw_atom)
1328 IF (paw_atom) THEN
1329 gapw_control%aw(ikind) = alpha*(1.2_dp/rc)**2
1330 ELSE
1331 gapw_control%aw(ikind) = 0.0_dp
1332 END IF
1333 END DO
1334 END IF
1335 ELSE IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1336 ! allocate local ri environment
1337 ! nothing to do here?
1338 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1339 ! allocate ri environment
1340 ! nothing to do here?
1341 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1342 NULLIFY (se_store_int_env, se_nddo_mpole, se_nonbond_env)
1343 natom = SIZE(particle_set)
1344 se_section => section_vals_get_subs_vals(qs_section, "SE")
1345 se_control => dft_control%qs_control%se_control
1346
1347 ! Make the cutoff radii choice a bit smarter
1348 CALL se_cutoff_compatible(se_control, se_section, cell, output_unit)
1349
1350 SELECT CASE (dft_control%qs_control%method_id)
1351 CASE DEFAULT
1352 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1353 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1354 ! Neighbor lists have to be MAX(interaction range, orbital range)
1355 ! set new kind radius
1356 CALL init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
1357 END SELECT
1358 ! Initialize to zero the max multipole to treat in the EWALD scheme..
1359 se_control%max_multipole = do_multipole_none
1360 ! check for Ewald
1361 IF (se_control%do_ewald .OR. se_control%do_ewald_gks) THEN
1362 ALLOCATE (ewald_env)
1363 CALL ewald_env_create(ewald_env, para_env)
1364 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1365 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1366 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1367 print_section => section_vals_get_subs_vals(qs_env%input, &
1368 "PRINT%GRID_INFORMATION")
1369 CALL read_ewald_section(ewald_env, ewald_section)
1370 ! Create ewald grids
1371 ALLOCATE (ewald_pw)
1372 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, &
1373 print_section=print_section)
1374 ! Initialize ewald grids
1375 CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
1376 ! Setup the nonbond environment (real space part of Ewald)
1377 CALL ewald_env_get(ewald_env, rcut=ewald_rcut)
1378 ! Setup the maximum level of multipoles to be treated in the periodic SE scheme
1379 IF (se_control%do_ewald) THEN
1380 CALL ewald_env_get(ewald_env, max_multipole=se_control%max_multipole)
1381 END IF
1382 CALL section_vals_val_get(se_section, "NEIGHBOR_LISTS%VERLET_SKIN", &
1383 r_val=verlet_skin)
1384 ALLOCATE (se_nonbond_env)
1385 CALL fist_nonbond_env_create(se_nonbond_env, atomic_kind_set, do_nonbonded=.true., &
1386 do_electrostatics=.true., verlet_skin=verlet_skin, ewald_rcut=ewald_rcut, &
1387 ei_scale14=0.0_dp, vdw_scale14=0.0_dp, shift_cutoff=.false.)
1388 ! Create and Setup NDDO multipole environment
1389 CALL nddo_mpole_setup(se_nddo_mpole, natom)
1390 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw, &
1391 se_nonbond_env=se_nonbond_env, se_nddo_mpole=se_nddo_mpole)
1392 ! Handle the residual integral part 1/R^3
1393 CALL semi_empirical_expns3_setup(qs_kind_set, se_control, &
1394 dft_control%qs_control%method_id)
1395 END IF
1396 ! Taper function
1397 CALL se_taper_create(se_taper, se_control%integral_screening, se_control%do_ewald, &
1398 se_control%taper_cou, se_control%range_cou, &
1399 se_control%taper_exc, se_control%range_exc, &
1400 se_control%taper_scr, se_control%range_scr, &
1401 se_control%taper_lrc, se_control%range_lrc)
1402 CALL set_qs_env(qs_env, se_taper=se_taper)
1403 ! Store integral environment
1404 CALL semi_empirical_si_create(se_store_int_env, se_section)
1405 CALL set_qs_env(qs_env, se_store_int_env=se_store_int_env)
1406 END IF
1407
1408 ! Initialize possible dispersion parameters
1409 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1410 dft_control%qs_control%method_id == do_method_gapw .OR. &
1411 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1412 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1413 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1414 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1415 ALLOCATE (dispersion_env)
1416 NULLIFY (xc_section)
1417 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1418 CALL qs_dispersion_env_set(dispersion_env, xc_section)
1419 IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
1420 NULLIFY (pp_section)
1421 pp_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%PAIR_POTENTIAL")
1422 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
1423 ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
1424 NULLIFY (nl_section)
1425 nl_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%NON_LOCAL")
1426 CALL qs_dispersion_nonloc_init(dispersion_env, para_env)
1427 END IF
1428 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1429 ELSE IF (dft_control%qs_control%method_id == do_method_dftb) 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, dispersion_env%r0ab, dispersion_env%rcov, &
1438 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1439 dispersion_env%d3_exclude_pair)
1440 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1441 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1442 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1443 IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3) THEN
1444 dispersion_env%type = xc_vdw_fun_pairpot
1445 dispersion_env%pp_type = vdw_pairpot_dftd3
1446 dispersion_env%eps_cn = dftb_control%epscn
1447 dispersion_env%s6 = dftb_control%sd3(1)
1448 dispersion_env%sr6 = dftb_control%sd3(2)
1449 dispersion_env%s8 = dftb_control%sd3(3)
1450 dispersion_env%domol = .false.
1451 dispersion_env%kgc8 = 0._dp
1452 dispersion_env%rc_disp = dftb_control%rcdisp
1453 dispersion_env%exp_pre = 0._dp
1454 dispersion_env%scaling = 0._dp
1455 dispersion_env%nd3_exclude_pair = 0
1456 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1457 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1458 ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3bj) THEN
1459 dispersion_env%type = xc_vdw_fun_pairpot
1460 dispersion_env%pp_type = vdw_pairpot_dftd3bj
1461 dispersion_env%eps_cn = dftb_control%epscn
1462 dispersion_env%s6 = dftb_control%sd3bj(1)
1463 dispersion_env%a1 = dftb_control%sd3bj(2)
1464 dispersion_env%s8 = dftb_control%sd3bj(3)
1465 dispersion_env%a2 = dftb_control%sd3bj(4)
1466 dispersion_env%domol = .false.
1467 dispersion_env%kgc8 = 0._dp
1468 dispersion_env%rc_disp = dftb_control%rcdisp
1469 dispersion_env%exp_pre = 0._dp
1470 dispersion_env%scaling = 0._dp
1471 dispersion_env%nd3_exclude_pair = 0
1472 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1473 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1474 ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d2) THEN
1475 dispersion_env%type = xc_vdw_fun_pairpot
1476 dispersion_env%pp_type = vdw_pairpot_dftd2
1477 dispersion_env%exp_pre = dftb_control%exp_pre
1478 dispersion_env%scaling = dftb_control%scaling
1479 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1480 dispersion_env%rc_disp = dftb_control%rcdisp
1481 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1482 ELSE
1483 dispersion_env%type = xc_vdw_fun_none
1484 END IF
1485 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1486 ELSE IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1487 IF (.NOT. (dft_control%qs_control%xtb_control%do_tblite)) THEN
1488 ALLOCATE (dispersion_env)
1489 ! set general defaults
1490 dispersion_env%doabc = .false.
1491 dispersion_env%c9cnst = .false.
1492 dispersion_env%lrc = .false.
1493 dispersion_env%srb = .false.
1494 dispersion_env%verbose = .false.
1495 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, &
1496 dispersion_env%r0ab, dispersion_env%rcov, &
1497 dispersion_env%r2r4, dispersion_env%cn, &
1498 dispersion_env%cnkind, dispersion_env%cnlist, &
1499 dispersion_env%d3_exclude_pair)
1500 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1501 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1502 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1503 dispersion_env%type = xc_vdw_fun_pairpot
1504 dispersion_env%eps_cn = xtb_control%epscn
1505 dispersion_env%s6 = xtb_control%s6
1506 dispersion_env%s8 = xtb_control%s8
1507 dispersion_env%a1 = xtb_control%a1
1508 dispersion_env%a2 = xtb_control%a2
1509 dispersion_env%domol = .false.
1510 dispersion_env%kgc8 = 0._dp
1511 dispersion_env%rc_disp = xtb_control%rcdisp
1512 dispersion_env%rc_d4 = xtb_control%rcdisp
1513 dispersion_env%exp_pre = 0._dp
1514 dispersion_env%scaling = 0._dp
1515 dispersion_env%nd3_exclude_pair = 0
1516 dispersion_env%parameter_file_name = xtb_control%dispersion_parameter_file
1517 !
1518 SELECT CASE (xtb_control%vdw_type)
1519 CASE (xtb_vdw_type_none, xtb_vdw_type_d3)
1520 dispersion_env%pp_type = vdw_pairpot_dftd3bj
1521 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1522 IF (xtb_control%vdw_type == xtb_vdw_type_none) dispersion_env%type = xc_vdw_fun_none
1523 CASE (xtb_vdw_type_d4)
1524 dispersion_env%pp_type = vdw_pairpot_dftd4
1525 dispersion_env%ref_functional = "none"
1526 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, &
1527 dispersion_env, para_env=para_env)
1528 dispersion_env%cnfun = 2
1529 CASE DEFAULT
1530 cpabort("vdw type")
1531 END SELECT
1532 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1533 END IF
1534 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1535 ALLOCATE (dispersion_env)
1536 ! set general defaults
1537 dispersion_env%doabc = .false.
1538 dispersion_env%c9cnst = .false.
1539 dispersion_env%lrc = .false.
1540 dispersion_env%srb = .false.
1541 dispersion_env%verbose = .false.
1542 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1543 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1544 dispersion_env%d3_exclude_pair)
1545 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1546 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1547 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1548 IF (se_control%dispersion) THEN
1549 dispersion_env%type = xc_vdw_fun_pairpot
1550 dispersion_env%pp_type = vdw_pairpot_dftd3
1551 dispersion_env%eps_cn = se_control%epscn
1552 dispersion_env%s6 = se_control%sd3(1)
1553 dispersion_env%sr6 = se_control%sd3(2)
1554 dispersion_env%s8 = se_control%sd3(3)
1555 dispersion_env%domol = .false.
1556 dispersion_env%kgc8 = 0._dp
1557 dispersion_env%rc_disp = se_control%rcdisp
1558 dispersion_env%exp_pre = 0._dp
1559 dispersion_env%scaling = 0._dp
1560 dispersion_env%nd3_exclude_pair = 0
1561 dispersion_env%parameter_file_name = se_control%dispersion_parameter_file
1562 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1563 ELSE
1564 dispersion_env%type = xc_vdw_fun_none
1565 END IF
1566 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1567 END IF
1568
1569 ! Initialize possible geomertical counterpoise correction potential
1570 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1571 dft_control%qs_control%method_id == do_method_gapw .OR. &
1572 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1573 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1574 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1575 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1576 ALLOCATE (gcp_env)
1577 NULLIFY (xc_section)
1578 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1579 CALL qs_gcp_env_set(gcp_env, xc_section)
1580 CALL qs_gcp_init(qs_env, gcp_env)
1581 CALL set_qs_env(qs_env, gcp_env=gcp_env)
1582 END IF
1583
1584 ! Allocate the MO data types
1585 CALL get_qs_kind_set(qs_kind_set, nsgf=n_ao, nelectron=nelectron)
1586
1587 ! The total number of electrons
1588 nelectron = nelectron - dft_control%charge
1589
1590 IF (dft_control%multiplicity == 0) THEN
1591 IF (modulo(nelectron, 2) == 0) THEN
1592 dft_control%multiplicity = 1
1593 ELSE
1594 dft_control%multiplicity = 2
1595 END IF
1596 END IF
1597
1598 multiplicity = dft_control%multiplicity
1599
1600 IF ((dft_control%nspins < 1) .OR. (dft_control%nspins > 2)) THEN
1601 cpabort("nspins should be 1 or 2 for the time being ...")
1602 END IF
1603
1604 IF ((modulo(nelectron, 2) /= 0) .AND. (dft_control%nspins == 1)) THEN
1605 IF (.NOT. dft_control%qs_control%ofgpw .AND. .NOT. dft_control%smear) THEN
1606 cpabort("Use the LSD option for an odd number of electrons")
1607 END IF
1608 END IF
1609
1610 ! The transition potential method to calculate XAS needs LSD
1611 IF (dft_control%do_xas_calculation) THEN
1612 IF (dft_control%nspins == 1) THEN
1613 cpabort("Use the LSD option for XAS with transition potential")
1614 END IF
1615 END IF
1616
1617 ! assigning the number of states per spin initial version, not yet very
1618 ! general. Should work for an even number of electrons and a single
1619 ! additional electron this set of options that requires full matrices,
1620 ! however, makes things a bit ugly right now.... we try to make a
1621 ! distinction between the number of electrons per spin and the number of
1622 ! MOs per spin this should allow the use of fractional occupations later on
1623 IF (dft_control%qs_control%ofgpw) THEN
1624
1625 IF (dft_control%nspins == 1) THEN
1626 maxocc = nelectron
1627 nelectron_spin(1) = nelectron
1628 nelectron_spin(2) = 0
1629 n_mo(1) = 1
1630 n_mo(2) = 0
1631 ELSE
1632 IF (modulo(nelectron + multiplicity - 1, 2) /= 0) THEN
1633 cpabort("LSD: try to use a different multiplicity")
1634 END IF
1635 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1636 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1637 IF (nelectron_spin(1) < 0) THEN
1638 cpabort("LSD: too few electrons for this multiplicity")
1639 END IF
1640 maxocc = maxval(nelectron_spin)
1641 n_mo(1) = min(nelectron_spin(1), 1)
1642 n_mo(2) = min(nelectron_spin(2), 1)
1643 END IF
1644
1645 ELSE
1646
1647 IF (dft_control%nspins == 1) THEN
1648 maxocc = 2.0_dp
1649 nelectron_spin(1) = nelectron
1650 nelectron_spin(2) = 0
1651 IF (modulo(nelectron, 2) == 0) THEN
1652 n_mo(1) = nelectron/2
1653 ELSE
1654 n_mo(1) = int(nelectron/2._dp) + 1
1655 END IF
1656 n_mo(2) = 0
1657 ELSE
1658 maxocc = 1.0_dp
1659
1660 ! The simplist spin distribution is written here. Special cases will
1661 ! need additional user input
1662 IF (modulo(nelectron + multiplicity - 1, 2) /= 0) THEN
1663 cpabort("LSD: try to use a different multiplicity")
1664 END IF
1665
1666 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1667 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1668
1669 IF (nelectron_spin(2) < 0) THEN
1670 cpabort("LSD: too few electrons for this multiplicity")
1671 END IF
1672
1673 n_mo(1) = nelectron_spin(1)
1674 n_mo(2) = nelectron_spin(2)
1675
1676 END IF
1677
1678 END IF
1679
1680 ! Read the total_zeff_corr here [SGh]
1681 CALL get_qs_kind_set(qs_kind_set, total_zeff_corr=total_zeff_corr)
1682 ! store it in qs_env
1683 qs_env%total_zeff_corr = total_zeff_corr
1684
1685 ! Store the number of electrons once and for all
1686 CALL qs_subsys_set(subsys, &
1687 nelectron_total=nelectron, &
1688 nelectron_spin=nelectron_spin)
1689
1690 ! Ensure that all orbitals requested for printout are added even
1691 ! if the keyword ADDED_MOS was not specified or set properly
1692 mo_index_range => section_get_ivals(dft_section, "PRINT%MO%MO_INDEX_RANGE")
1693 cpassert(ASSOCIATED(mo_index_range))
1694 IF (all(mo_index_range > 0)) THEN
1695 IF (mo_index_range(1) > mo_index_range(2)) THEN
1696 CALL cp_abort(__location__, &
1697 "The upper orbital index ("// &
1698 trim(adjustl(cp_to_string(mo_index_range(2))))// &
1699 ") of the MO_INDEX_RANGE should be equal or larger "// &
1700 "than the lower orbital index ("// &
1701 trim(adjustl(cp_to_string(mo_index_range(1))))// &
1702 ") for printout.")
1703 END IF
1704 ! Adapt ADDED_MOS automatically if needed for printout
1705 IF (.NOT. scf_control%use_ot) THEN
1706 scf_control%added_mos(1) = min(max(scf_control%added_mos(1), &
1707 mo_index_range(2) - n_mo(1)), &
1708 n_ao - n_mo(1))
1709 IF (dft_control%nspins == 2) THEN
1710 scf_control%added_mos(2) = min(max(scf_control%added_mos(2), &
1711 mo_index_range(2) - n_mo(2)), &
1712 n_ao - n_mo(2))
1713 END IF
1714 END IF
1715 ELSE IF (mo_index_range(2) < 0) THEN
1716 IF (.NOT. scf_control%use_ot) THEN
1717 ! Add all available orbitals
1718 scf_control%added_mos(1) = n_ao - n_mo(1)
1719 IF (dft_control%nspins == 2) THEN
1720 ! Ensure the same number for the spin-down (beta) orbitals
1721 scf_control%added_mos(2) = n_ao - n_mo(2)
1722 END IF
1723 END IF
1724 END IF
1725
1726 IF (dft_control%nspins == 2) THEN
1727 ! Check and set number of added (unoccupied) orbitals for beta spin
1728 IF (scf_control%added_mos(2) < 0) THEN
1729 n_mo_add = n_ao - n_mo(2) ! use all available MOs
1730 ELSE IF (scf_control%added_mos(2) > 0) THEN
1731 n_mo_add = scf_control%added_mos(2)
1732 ELSE
1733 n_mo_add = scf_control%added_mos(1)
1734 END IF
1735 IF (n_mo_add > n_ao - n_mo(2)) THEN
1736 cpwarn("More ADDED_MOs requested for beta spin than available.")
1737 END IF
1738 scf_control%added_mos(2) = min(n_mo_add, n_ao - n_mo(2))
1739 n_mo(2) = n_mo(2) + scf_control%added_mos(2)
1740 END IF
1741
1742 ! proceed alpha orbitals after the beta orbitals; this is essential to avoid
1743 ! reduction in the number of available unoccupied molecular orbitals.
1744 ! E.g. n_ao = 10, nelectrons = 10, multiplicity = 3 implies n_mo(1) = 6, n_mo(2) = 4;
1745 ! added_mos(1:2) = (6,undef) should increase the number of molecular orbitals as
1746 ! n_mo(1) = min(n_ao, n_mo(1) + added_mos(1)) = 10, n_mo(2) = 10.
1747 ! However, if we try to proceed alpha orbitals first, this leads us n_mo(1:2) = (10,8)
1748 ! due to the following assignment instruction above:
1749 ! IF (scf_control%added_mos(2) > 0) THEN ... ELSE; n_mo_add = scf_control%added_mos(1); END IF
1750 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1751 scf_control%added_mos(1) = n_ao - n_mo(1) ! tblite needs all MO's
1752 ELSE IF (scf_control%added_mos(1) < 0) THEN
1753 scf_control%added_mos(1) = n_ao - n_mo(1) ! use all available MOs
1754 ELSE IF (scf_control%added_mos(1) > n_ao - n_mo(1)) THEN
1755 CALL cp_warn(__location__, &
1756 "More added MOs requested than available. "// &
1757 "The full set of unoccupied MOs will be used. "// &
1758 "Use 'ADDED_MOS -1' to always use all available MOs "// &
1759 "and to get rid of this warning.")
1760 END IF
1761 scf_control%added_mos(1) = min(scf_control%added_mos(1), n_ao - n_mo(1))
1762 n_mo(1) = n_mo(1) + scf_control%added_mos(1)
1763
1764 IF (dft_control%nspins == 2) THEN
1765 IF (n_mo(2) > n_mo(1)) &
1766 CALL cp_warn(__location__, &
1767 "More beta than alpha MOs requested. "// &
1768 "The number of beta MOs will be reduced to the number alpha MOs.")
1769 n_mo(2) = min(n_mo(1), n_mo(2))
1770 cpassert(n_mo(1) >= nelectron_spin(1))
1771 cpassert(n_mo(2) >= nelectron_spin(2))
1772 END IF
1773
1774 ! kpoints
1775 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
1776 IF (do_kpoints .AND. dft_control%nspins == 2) THEN
1777 ! we need equal number of calculated states
1778 IF (n_mo(2) /= n_mo(1)) &
1779 CALL cp_warn(__location__, &
1780 "Kpoints: Different number of MOs requested. "// &
1781 "The number of beta MOs will be set to the number alpha MOs.")
1782 n_mo(2) = n_mo(1)
1783 cpassert(n_mo(1) >= nelectron_spin(1))
1784 cpassert(n_mo(2) >= nelectron_spin(2))
1785 END IF
1786
1787 ! Compatibility checks for smearing
1788 IF (scf_control%smear%do_smear) THEN
1789 IF (scf_control%added_mos(1) == 0) THEN
1790 cpabort("Extra MOs (ADDED_MOS) are required for smearing")
1791 END IF
1792 END IF
1793
1794 ! Some options require that all MOs are computed ...
1795 IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, &
1796 "PRINT%MO/CARTESIAN"), &
1797 cp_p_file) .OR. &
1798 (scf_control%level_shift /= 0.0_dp) .OR. &
1799 (scf_control%diagonalization%eps_jacobi /= 0.0_dp) .OR. &
1800 (dft_control%roks .AND. (.NOT. scf_control%use_ot))) THEN
1801 n_mo(:) = n_ao
1802 END IF
1803
1804 ! Compatibility checks for ROKS
1805 IF (dft_control%roks .AND. (.NOT. scf_control%use_ot)) THEN
1806 IF (scf_control%roks_scheme == general_roks) THEN
1807 cpwarn("General ROKS scheme is not yet tested!")
1808 END IF
1809 IF (scf_control%smear%do_smear) THEN
1810 CALL cp_abort(__location__, &
1811 "The options ROKS and SMEAR are not compatible. "// &
1812 "Try UKS instead of ROKS")
1813 END IF
1814 END IF
1815 IF (dft_control%low_spin_roks) THEN
1816 SELECT CASE (dft_control%qs_control%method_id)
1817 CASE DEFAULT
1818 CASE (do_method_xtb, do_method_dftb)
1819 CALL cp_abort(__location__, &
1820 "xTB/DFTB methods are not compatible with low spin ROKS.")
1821 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1822 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1823 CALL cp_abort(__location__, &
1824 "SE methods are not compatible with low spin ROKS.")
1825 END SELECT
1826 END IF
1827
1828 ! in principle the restricted calculation could be performed
1829 ! using just one set of MOs and special casing most of the code
1830 ! right now we'll just take care of what is effectively an additional constraint
1831 ! at as few places as possible, just duplicating the beta orbitals
1832 IF (dft_control%restricted .AND. (output_unit > 0)) THEN
1833 ! it is really not yet tested till the end ! Joost
1834 WRITE (output_unit, *) ""
1835 WRITE (output_unit, *) " **************************************"
1836 WRITE (output_unit, *) " restricted calculation cutting corners"
1837 WRITE (output_unit, *) " experimental feature, check code "
1838 WRITE (output_unit, *) " **************************************"
1839 END IF
1840
1841 ! no point in allocating these things here ?
1842 IF (dft_control%qs_control%do_ls_scf) THEN
1843 NULLIFY (mos)
1844 ELSE
1845 ALLOCATE (mos(dft_control%nspins))
1846 DO ispin = 1, dft_control%nspins
1847 CALL allocate_mo_set(mo_set=mos(ispin), &
1848 nao=n_ao, &
1849 nmo=n_mo(ispin), &
1850 nelectron=nelectron_spin(ispin), &
1851 n_el_f=real(nelectron_spin(ispin), dp), &
1852 maxocc=maxocc, &
1853 flexible_electron_count=dft_control%relax_multiplicity)
1854 END DO
1855 END IF
1856
1857 CALL set_qs_env(qs_env, mos=mos)
1858
1859 ! allocate mos when switch_surf_dip is triggered [SGh]
1860 IF (dft_control%switch_surf_dip) THEN
1861 ALLOCATE (mos_last_converged(dft_control%nspins))
1862 DO ispin = 1, dft_control%nspins
1863 CALL allocate_mo_set(mo_set=mos_last_converged(ispin), &
1864 nao=n_ao, &
1865 nmo=n_mo(ispin), &
1866 nelectron=nelectron_spin(ispin), &
1867 n_el_f=real(nelectron_spin(ispin), dp), &
1868 maxocc=maxocc, &
1869 flexible_electron_count=dft_control%relax_multiplicity)
1870 END DO
1871 CALL set_qs_env(qs_env, mos_last_converged=mos_last_converged)
1872 END IF
1873
1874 IF (.NOT. be_silent) THEN
1875 ! Print the DFT control parameters
1876 CALL write_dft_control(dft_control, dft_section)
1877
1878 ! Print the vdW control parameters
1879 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1880 dft_control%qs_control%method_id == do_method_gapw .OR. &
1881 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1882 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1883 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1884 dft_control%qs_control%method_id == do_method_dftb .OR. &
1885 (dft_control%qs_control%method_id == do_method_xtb .AND. &
1886 (.NOT. dft_control%qs_control%xtb_control%do_tblite)) .OR. &
1887 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1888 CALL get_qs_env(qs_env, dispersion_env=dispersion_env)
1889 CALL qs_write_dispersion(qs_env, dispersion_env)
1890 END IF
1891
1892 ! Print the Quickstep control parameters
1893 CALL write_qs_control(dft_control%qs_control, dft_section)
1894
1895 ! Print the ADMM control parameters
1896 IF (dft_control%do_admm) THEN
1897 CALL write_admm_control(dft_control%admm_control, dft_section)
1898 END IF
1899
1900 ! Print XES/XAS control parameters
1901 IF (dft_control%do_xas_calculation) THEN
1902 CALL cite_reference(iannuzzi2007)
1903 !CALL write_xas_control(dft_control%xas_control,dft_section)
1904 END IF
1905
1906 ! Print the unnormalized basis set information (input data)
1907 CALL write_gto_basis_sets(qs_kind_set, subsys_section)
1908
1909 ! Print the atomic kind set
1910 CALL write_qs_kind_set(qs_kind_set, subsys_section)
1911
1912 ! Print the molecule kind set
1913 CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
1914
1915 ! Print the total number of kinds, atoms, basis functions etc.
1916 CALL write_total_numbers(qs_kind_set, particle_set, qs_env%input)
1917
1918 ! Print the atomic coordinates
1919 CALL write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label="QUICKSTEP")
1920
1921 ! Print the interatomic distances
1922 CALL write_particle_distances(particle_set, cell, subsys_section)
1923
1924 ! Print the requested structure data
1925 CALL write_structure_data(particle_set, cell, subsys_section)
1926
1927 ! Print symmetry information
1928 CALL write_symmetry(particle_set, cell, subsys_section)
1929
1930 ! Print the SCF parameters
1931 IF ((.NOT. dft_control%qs_control%do_ls_scf) .AND. &
1932 (.NOT. dft_control%qs_control%do_almo_scf)) THEN
1933 CALL scf_c_write_parameters(scf_control, dft_section)
1934 END IF
1935 END IF
1936
1937 ! Sets up pw_env, qs_charges, mpools ...
1938 CALL qs_env_setup(qs_env)
1939
1940 ! Allocate and initialise rho0 soft on the global grid
1941 IF (dft_control%qs_control%method_id == do_method_gapw) THEN
1942 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole)
1943 CALL rho0_s_grid_create(pw_env, rho0_mpole)
1944 END IF
1945
1946 IF (output_unit > 0) CALL m_flush(output_unit)
1947 CALL timestop(handle)
1948
1949 END SUBROUTINE qs_init_subsys
1950
1951! **************************************************************************************************
1952!> \brief Write the total number of kinds, atoms, etc. to the logical unit
1953!> number lunit.
1954!> \param qs_kind_set ...
1955!> \param particle_set ...
1956!> \param force_env_section ...
1957!> \author Creation (06.10.2000)
1958! **************************************************************************************************
1959 SUBROUTINE write_total_numbers(qs_kind_set, particle_set, force_env_section)
1960
1961 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1962 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1963 TYPE(section_vals_type), POINTER :: force_env_section
1964
1965 INTEGER :: maxlgto, maxlppl, maxlppnl, natom, &
1966 natom_q, ncgf, nkind, nkind_q, npgf, &
1967 nset, nsgf, nshell, output_unit
1968 TYPE(cp_logger_type), POINTER :: logger
1969
1970 NULLIFY (logger)
1971 logger => cp_get_default_logger()
1972 output_unit = cp_print_key_unit_nr(logger, force_env_section, "PRINT%TOTAL_NUMBERS", &
1973 extension=".Log")
1974
1975 IF (output_unit > 0) THEN
1976 natom = SIZE(particle_set)
1977 nkind = SIZE(qs_kind_set)
1978
1979 CALL get_qs_kind_set(qs_kind_set, &
1980 maxlgto=maxlgto, &
1981 ncgf=ncgf, &
1982 npgf=npgf, &
1983 nset=nset, &
1984 nsgf=nsgf, &
1985 nshell=nshell, &
1986 maxlppl=maxlppl, &
1987 maxlppnl=maxlppnl)
1988
1989 WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
1990 "TOTAL NUMBERS AND MAXIMUM NUMBERS"
1991
1992 IF (nset + npgf + ncgf > 0) THEN
1993 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
1994 "Total number of", &
1995 "- Atomic kinds: ", nkind, &
1996 "- Atoms: ", natom, &
1997 "- Shell sets: ", nset, &
1998 "- Shells: ", nshell, &
1999 "- Primitive Cartesian functions: ", npgf, &
2000 "- Cartesian basis functions: ", ncgf, &
2001 "- Spherical basis functions: ", nsgf
2002 ELSE IF (nshell + nsgf > 0) THEN
2003 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
2004 "Total number of", &
2005 "- Atomic kinds: ", nkind, &
2006 "- Atoms: ", natom, &
2007 "- Shells: ", nshell, &
2008 "- Spherical basis functions: ", nsgf
2009 ELSE
2010 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
2011 "Total number of", &
2012 "- Atomic kinds: ", nkind, &
2013 "- Atoms: ", natom
2014 END IF
2015
2016 IF ((maxlppl > -1) .AND. (maxlppnl > -1)) THEN
2017 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
2018 "Maximum angular momentum of the", &
2019 "- Orbital basis functions: ", maxlgto, &
2020 "- Local part of the GTH pseudopotential: ", maxlppl, &
2021 "- Non-local part of the GTH pseudopotential: ", maxlppnl
2022 ELSEIF (maxlppl > -1) THEN
2023 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
2024 "Maximum angular momentum of the", &
2025 "- Orbital basis functions: ", maxlgto, &
2026 "- Local part of the GTH pseudopotential: ", maxlppl
2027 ELSE
2028 WRITE (unit=output_unit, fmt="(/,T3,A,T75,I6)") &
2029 "Maximum angular momentum of the orbital basis functions: ", maxlgto
2030 END IF
2031
2032 ! LRI_AUX BASIS
2033 CALL get_qs_kind_set(qs_kind_set, &
2034 maxlgto=maxlgto, &
2035 ncgf=ncgf, &
2036 npgf=npgf, &
2037 nset=nset, &
2038 nsgf=nsgf, &
2039 nshell=nshell, &
2040 basis_type="LRI_AUX")
2041 IF (nset + npgf + ncgf > 0) THEN
2042 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2043 "LRI_AUX Basis: ", &
2044 "Total number of", &
2045 "- Shell sets: ", nset, &
2046 "- Shells: ", nshell, &
2047 "- Primitive Cartesian functions: ", npgf, &
2048 "- Cartesian basis functions: ", ncgf, &
2049 "- Spherical basis functions: ", nsgf
2050 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2051 " Maximum angular momentum ", maxlgto
2052 END IF
2053
2054 ! RI_HXC BASIS
2055 CALL get_qs_kind_set(qs_kind_set, &
2056 maxlgto=maxlgto, &
2057 ncgf=ncgf, &
2058 npgf=npgf, &
2059 nset=nset, &
2060 nsgf=nsgf, &
2061 nshell=nshell, &
2062 basis_type="RI_HXC")
2063 IF (nset + npgf + ncgf > 0) THEN
2064 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2065 "RI_HXC Basis: ", &
2066 "Total number of", &
2067 "- Shell sets: ", nset, &
2068 "- Shells: ", nshell, &
2069 "- Primitive Cartesian functions: ", npgf, &
2070 "- Cartesian basis functions: ", ncgf, &
2071 "- Spherical basis functions: ", nsgf
2072 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2073 " Maximum angular momentum ", maxlgto
2074 END IF
2075
2076 ! AUX_FIT BASIS
2077 CALL get_qs_kind_set(qs_kind_set, &
2078 maxlgto=maxlgto, &
2079 ncgf=ncgf, &
2080 npgf=npgf, &
2081 nset=nset, &
2082 nsgf=nsgf, &
2083 nshell=nshell, &
2084 basis_type="AUX_FIT")
2085 IF (nset + npgf + ncgf > 0) THEN
2086 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2087 "AUX_FIT ADMM-Basis: ", &
2088 "Total number of", &
2089 "- Shell sets: ", nset, &
2090 "- Shells: ", nshell, &
2091 "- Primitive Cartesian functions: ", npgf, &
2092 "- Cartesian basis functions: ", ncgf, &
2093 "- Spherical basis functions: ", nsgf
2094 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2095 " Maximum angular momentum ", maxlgto
2096 END IF
2097
2098 ! NUCLEAR BASIS
2099 CALL get_qs_kind_set(qs_kind_set, &
2100 nkind_q=nkind_q, &
2101 natom_q=natom_q, &
2102 maxlgto=maxlgto, &
2103 ncgf=ncgf, &
2104 npgf=npgf, &
2105 nset=nset, &
2106 nsgf=nsgf, &
2107 nshell=nshell, &
2108 basis_type="NUC")
2109 IF (nset + npgf + ncgf > 0) THEN
2110 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2111 "Nuclear Basis: ", &
2112 "Total number of", &
2113 "- Quantum atomic kinds: ", nkind_q, &
2114 "- Quantum atoms: ", natom_q, &
2115 "- Shell sets: ", nset, &
2116 "- Shells: ", nshell, &
2117 "- Primitive Cartesian functions: ", npgf, &
2118 "- Cartesian basis functions: ", ncgf, &
2119 "- Spherical basis functions: ", nsgf
2120 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2121 " Maximum angular momentum ", maxlgto
2122 END IF
2123
2124 END IF
2125 CALL cp_print_key_finished_output(output_unit, logger, force_env_section, &
2126 "PRINT%TOTAL_NUMBERS")
2127
2128 END SUBROUTINE write_total_numbers
2129
2130END 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
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
external_potential_types::get_potential
Definition external_potential_types.F:278
external_potential_types::init_potential
Definition external_potential_types.F:286
external_potential_types::set_potential
Definition external_potential_types.F:298
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:770
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:161
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:170
basis_set_types::create_primitive_basis_set
subroutine, public create_primitive_basis_set(basis_set, pbasis, lmax)
...
Definition basis_set_types.F:286
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:2360
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:729
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:1669
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:844
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:2177
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:1898
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:2611
cp_control_utils::read_mgrid_section
subroutine, public read_mgrid_section(qs_control, dft_section)
...
Definition cp_control_utils.F:754
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:573
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:95
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:201
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:331
gamma
Calculation of the incomplete Gamma function F_n(t) for multi-center integrals over Cartesian Gaussia...
Definition gamma.F:15
gamma::init_md_ftable
subroutine, public init_md_ftable(nmax)
Initialize a table of F_n(t) values in the range 0 <= t <= 12 with a stepsize of 0....
Definition gamma.F:540
global_types
Define type storing the global information of a run. Keep the amount of stored data small....
Definition global_types.F:21
hartree_local_methods
Definition hartree_local_methods.F:8
hartree_local_methods::init_coulomb_local
subroutine, public init_coulomb_local(hartree_local, natom)
...
Definition hartree_local_methods.F:72
header::dftb_header
subroutine, public dftb_header(iw)
...
Definition header.F:193
header::qs_header
subroutine, public qs_header(iw)
...
Definition header.F:310
header::se_header
subroutine, public se_header(iw)
...
Definition header.F:286
header::xtb_header
subroutine, public xtb_header(iw, gfn_type)
...
Definition header.F:217
header::tblite_header
subroutine, public tblite_header(iw, tb_type)
...
Definition header.F:252
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
hfx_types::hfx_create
subroutine, public hfx_create(x_data, para_env, hfx_section, atomic_kind_set, qs_kind_set, particle_set, dft_control, cell, orb_basis, ri_basis, nelectron_total, nkp_grid)
This routine allocates and initializes all types in hfx_data
Definition hfx_types.F:596
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:2982
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::smear_fermi_dirac
integer, parameter, public smear_fermi_dirac
Definition input_constants.F:905
input_constants::do_method_ofgpw
integer, parameter, public do_method_ofgpw
Definition input_constants.F:254
input_constants::xc_vdw_fun_none
integer, parameter, public xc_vdw_fun_none
Definition input_constants.F:601
input_constants::dispersion_d3
integer, parameter, public dispersion_d3
Definition input_constants.F:1209
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:254
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:254
input_constants::vdw_pairpot_dftd3
integer, parameter, public vdw_pairpot_dftd3
Definition input_constants.F:604
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:254
input_constants::wfi_linear_wf_method_nr
integer, parameter, public wfi_linear_wf_method_nr
Definition input_constants.F:243
input_constants::wfi_linear_ps_method_nr
integer, parameter, public wfi_linear_ps_method_nr
Definition input_constants.F:243
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:254
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:601
input_constants::vdw_pairpot_dftd4
integer, parameter, public vdw_pairpot_dftd4
Definition input_constants.F:604
input_constants::xtb_vdw_type_d3
integer, parameter, public xtb_vdw_type_d3
Definition input_constants.F:635
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1154
input_constants::dispersion_d3bj
integer, parameter, public dispersion_d3bj
Definition input_constants.F:1209
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:254
input_constants::do_qmmm_swave
integer, parameter, public do_qmmm_swave
Definition input_constants.F:389
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:254
input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:254
input_constants::xtb_vdw_type_d4
integer, parameter, public xtb_vdw_type_d4
Definition input_constants.F:635
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:254
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:254
input_constants::rel_trans_atom
integer, parameter, public rel_trans_atom
Definition input_constants.F:619
input_constants::xtb_vdw_type_none
integer, parameter, public xtb_vdw_type_none
Definition input_constants.F:635
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:254
input_constants::do_method_dftb
integer, parameter, public do_method_dftb
Definition input_constants.F:254
input_constants::wfi_use_prev_wf_method_nr
integer, parameter, public wfi_use_prev_wf_method_nr
Definition input_constants.F:243
input_constants::do_qmmm_gauss
integer, parameter, public do_qmmm_gauss
Definition input_constants.F:389
input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:613
input_constants::general_roks
integer, parameter, public general_roks
Definition input_constants.F:791
input_constants::vdw_pairpot_dftd2
integer, parameter, public vdw_pairpot_dftd2
Definition input_constants.F:604
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:254
input_constants::dispersion_d2
integer, parameter, public dispersion_d2
Definition input_constants.F:1209
input_constants::do_method_xtb
integer, parameter, public do_method_xtb
Definition input_constants.F:254
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:254
input_constants::xc_vdw_fun_pairpot
integer, parameter, public xc_vdw_fun_pairpot
Definition input_constants.F:601
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:604
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition input_constants.F:254
input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:254
input_constants::hden_atomic
integer, parameter, public hden_atomic
Definition input_constants.F:1163
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_get_ivals
integer function, dimension(:), pointer, public section_get_ivals(section_vals, keyword_name)
...
Definition input_section_types.F:996
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:495
kpoint_methods::kpoint_initialize
subroutine, public kpoint_initialize(kpoint, particle_set, cell)
Generate the kpoints and initialize the kpoint environment.
Definition kpoint_methods.F:117
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:307
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:551
kpoint_types::write_kpoint_info
subroutine, public write_kpoint_info(kpoint, iounit, dft_section)
Write information on the kpoints to output.
Definition kpoint_types.F:654
kpoint_types::kpoint_create
subroutine, public kpoint_create(kpoint)
Create a kpoint environment.
Definition kpoint_types.F:213
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:372
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:136
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:968
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:547
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:787
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:607
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::kelvin
real(kind=dp), parameter, public kelvin
Definition physcon.F:165
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:68
qs_dispersion_pairpot
Calculation of dispersion using pair potentials.
Definition qs_dispersion_pairpot.F:12
qs_dispersion_pairpot::qs_dispersion_pairpot_init
subroutine, public qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
...
Definition qs_dispersion_pairpot.F:99
qs_dispersion_types
Definition of disperson types for DFT calculations.
Definition qs_dispersion_types.F:12
qs_dispersion_utils
Set disperson types for DFT calculations.
Definition qs_dispersion_utils.F:12
qs_dispersion_utils::qs_dispersion_env_set
subroutine, public qs_dispersion_env_set(dispersion_env, xc_section)
...
Definition qs_dispersion_utils.F:56
qs_dispersion_utils::qs_write_dispersion
subroutine, public qs_write_dispersion(qs_env, dispersion_env, ounit)
...
Definition qs_dispersion_utils.F:235
qs_energy_types
Definition qs_energy_types.F:14
qs_energy_types::allocate_qs_energy
subroutine, public allocate_qs_energy(qs_energy)
Allocate and/or initialise a Quickstep energy data structure.
Definition qs_energy_types.F:107
qs_environment_methods
qs_environment methods that use many other modules
Definition qs_environment_methods.F:15
qs_environment_methods::qs_env_setup
subroutine, public qs_env_setup(qs_env)
initializes various components of the qs_env, that need only atomic_kind_set, cell,...
Definition qs_environment_methods.F:83
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:530
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, mimic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, rhoz_cneo_set, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1106
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:255
qs_force_types
Definition qs_force_types.F:13
qs_gcp_types
Definition of gCP types for DFT calculations.
Definition qs_gcp_types.F:12
qs_gcp_utils
Set disperson types for DFT calculations.
Definition qs_gcp_utils.F:12
qs_gcp_utils::qs_gcp_env_set
subroutine, public qs_gcp_env_set(gcp_env, xc_section)
...
Definition qs_gcp_utils.F:113
qs_gcp_utils::qs_gcp_init
subroutine, public qs_gcp_init(qs_env, gcp_env)
...
Definition qs_gcp_utils.F:161
qs_harris_types
Types needed for a for a Harris model calculation.
Definition qs_harris_types.F:14
qs_harris_types::harris_rhoin_init
subroutine, public harris_rhoin_init(rhoin, basis_type, qs_kind_set, atomic_kind_set, local_particles, nspin)
...
Definition qs_harris_types.F:123
qs_harris_utils
Harris method environment setup and handling.
Definition qs_harris_utils.F:14
qs_harris_utils::harris_write_input
subroutine, public harris_write_input(harris_env)
Print out the Harris method input section.
Definition qs_harris_utils.F:166
qs_harris_utils::harris_env_create
subroutine, public harris_env_create(qs_env, harris_env, harris_section)
Allocates and intitializes harris_env.
Definition qs_harris_utils.F:97
qs_interactions
Calculate the interaction radii for the operator matrix calculation.
Definition qs_interactions.F:17
qs_interactions::write_pgf_orb_radii
subroutine, public write_pgf_orb_radii(basis, atomic_kind_set, qs_kind_set, subsys_section)
Write the orbital basis function radii to the output unit.
Definition qs_interactions.F:671
qs_interactions::write_paw_radii
subroutine, public write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the one center projector.
Definition qs_interactions.F:981
qs_interactions::write_ppnl_radii
subroutine, public write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the projector functions of the Goedecker pseudopotential (GTH, non-local part) to ...
Definition qs_interactions.F:936
qs_interactions::init_se_nlradius
subroutine, public init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
...
Definition qs_interactions.F:513
qs_interactions::write_ppl_radii
subroutine, public write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the exponential functions of the Goedecker pseudopotential (GTH,...
Definition qs_interactions.F:887
qs_interactions::init_interaction_radii
subroutine, public init_interaction_radii(qs_control, qs_kind_set)
Initialize all the atomic kind radii for a given threshold value.
Definition qs_interactions.F:76
qs_interactions::write_core_charge_radii
subroutine, public write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the core charge distributions to the output unit.
Definition qs_interactions.F:616
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, monovalent, 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:468
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:913
qs_kind_types::init_gapw_nlcc
subroutine, public init_gapw_nlcc(qs_kind_set)
...
Definition qs_kind_types.F:1488
qs_kind_types::init_cneo_basis_set
subroutine, public init_cneo_basis_set(qs_kind_set, qs_control)
...
Definition qs_kind_types.F:1574
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:3026
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:3275
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:1390
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:1359
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:2924
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:3320
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, exc_accint, 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, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:587
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:220
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:207
qs_rho0_ggrid
Definition qs_rho0_ggrid.F:8
qs_rho0_ggrid::rho0_s_grid_create
subroutine, public rho0_s_grid_create(pw_env, rho0_mpole)
...
Definition qs_rho0_ggrid.F:280
qs_rho0_methods
Definition qs_rho0_methods.F:9
qs_rho0_methods::init_rho0
subroutine, public init_rho0(local_rho_set, qs_env, gapw_control, zcore)
...
Definition qs_rho0_methods.F:402
qs_rho0_types
Definition qs_rho0_types.F:8
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::init_rho_atom
subroutine, public init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:754
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_subsys_methods
Routines that work on qs_subsys_type.
Definition qs_subsys_methods.F:12
qs_subsys_methods::qs_subsys_create
subroutine, public qs_subsys_create(subsys, para_env, root_section, force_env_section, subsys_section, use_motion_section, cp_subsys, cell, cell_ref, elkind, silent)
Creates a qs_subsys. Optionally an existsing cp_subsys is used.
Definition qs_subsys_methods.F:75
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:134
qs_subsys_types::qs_subsys_set
subroutine, public qs_subsys_set(subsys, cp_subsys, local_particles, local_molecules, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:226
qs_wf_history_methods
Storage of past states of the qs_env. Methods to interpolate (or actually normally extrapolate) the n...
Definition qs_wf_history_methods.F:21
qs_wf_history_methods::wfi_create_for_kp
subroutine, public wfi_create_for_kp(wf_history)
Adapts wf_history storage flags for k-point calculations. For ASPC, switches from Gamma WFN storage t...
Definition qs_wf_history_methods.F:584
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:489
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:195
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:314
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:552
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:159
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:257
tblite_interface::tb_init_wf
subroutine, public tb_init_wf(tb)
initialize wavefunction ...
Definition tblite_interface.F:219
tblite_interface::tb_init_geometry
subroutine, public tb_init_geometry(qs_env, tb)
intialize geometry objects ...
Definition tblite_interface.F:112
tblite_interface::tb_get_basis
subroutine, public tb_get_basis(tb, gto_basis_set, element_symbol, param, occ)
...
Definition tblite_interface.F:448
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:60
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:631
cp_control_types::dftb_control_type
Definition cp_control_types.F:148
cp_control_types::gapw_control_type
Definition cp_control_types.F:265
cp_control_types::qs_control_type
Definition cp_control_types.F:399
cp_control_types::semi_empirical_control_type
Definition cp_control_types.F:240
cp_control_types::xtb_control_type
Definition cp_control_types.F:175
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:63
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:86
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:157
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:743
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:151
molecule_types::molecule_type
Definition molecule_types.F:159
mp2_types::mp2_type
Definition mp2_types.F:345
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
qmmm_types_low::qmmm_env_qm_type
...
Definition qmmm_types_low.F:195
qs_dftb_types::qs_dftb_pairpot_type
Definition qs_dftb_types.F:47
qs_dispersion_types::qs_dispersion_type
Definition qs_dispersion_types.F:34
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_gcp_types::qs_gcp_type
Definition qs_gcp_types.F:38
qs_harris_types::harris_type
Contains information on the Harris method.
Definition qs_harris_types.F:63
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:45
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
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:102
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:125
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