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qs_environment.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \par History
10!> - Merged with the Quickstep MODULE method_specification (17.01.2002,MK)
11!> - USE statements cleaned, added
12!> (25.09.2002,MK)
13!> - Added more LSD structure (01.2003,Joost VandeVondele)
14!> - New molecule data types introduced (Sep. 2003,MK)
15!> - Cleaning; getting rid of pnode (02.10.2003,MK)
16!> - Sub-system setup added (08.10.2003,MK)
17!> \author MK (18.05.2000)
18! **************************************************************************************************
19MODULE qs_environment
20 USE almo_scf_env_methods, ONLY: almo_scf_env_create
21 USE atom_kind_orbitals, ONLY: calculate_atomic_relkin
22 USE atomic_kind_types, ONLY: atomic_kind_type
23 USE auto_basis, ONLY: create_lri_aux_basis_set,&
24 create_ri_aux_basis_set
25 USE basis_set_container_types, ONLY: add_basis_set_to_container
26 USE basis_set_types, ONLY: basis_sort_zet,&
27 create_primitive_basis_set,&
28 deallocate_gto_basis_set,&
29 gto_basis_set_type
30 USE bibliography, ONLY: iannuzzi2006,&
31 iannuzzi2007,&
32 cite_reference,&
33 cp2kqs2020
34 USE cell_types, ONLY: cell_type
35 USE cp_blacs_env, ONLY: cp_blacs_env_create,&
36 cp_blacs_env_release,&
37 cp_blacs_env_type
38 USE cp_control_types, ONLY: dft_control_type,&
39 dftb_control_type,&
40 gapw_control_type,&
41 qs_control_type,&
42 semi_empirical_control_type,&
43 xtb_control_type
44 USE cp_control_utils, ONLY: read_ddapc_section,&
45 read_dft_control,&
46 read_mgrid_section,&
47 read_qs_section,&
48 read_tddfpt2_control,&
49 write_admm_control,&
50 write_dft_control,&
51 write_qs_control
52 USE cp_ddapc_types, ONLY: cp_ddapc_ewald_create
53 USE cp_log_handling, ONLY: cp_get_default_logger,&
54 cp_logger_get_default_io_unit,&
55 cp_logger_type
56 USE cp_output_handling, ONLY: cp_p_file,&
57 cp_print_key_finished_output,&
58 cp_print_key_should_output,&
59 cp_print_key_unit_nr
60 USE cp_subsys_types, ONLY: cp_subsys_type
61 USE cp_symmetry, ONLY: write_symmetry
62 USE distribution_1d_types, ONLY: distribution_1d_release,&
63 distribution_1d_type
64 USE distribution_methods, ONLY: distribute_molecules_1d
65 USE ec_env_types, ONLY: energy_correction_type
66 USE ec_environment, ONLY: ec_env_create,&
67 ec_write_input
68 USE et_coupling_types, ONLY: et_coupling_create
69 USE ewald_environment_types, ONLY: ewald_env_create,&
70 ewald_env_get,&
71 ewald_env_set,&
72 ewald_environment_type,&
73 read_ewald_section,&
74 read_ewald_section_tb
75 USE ewald_pw_methods, ONLY: ewald_pw_grid_update
76 USE ewald_pw_types, ONLY: ewald_pw_create,&
77 ewald_pw_type
78 USE exstates_types, ONLY: excited_energy_type,&
79 exstate_create
80 USE external_potential_types, ONLY: get_potential,&
81 init_potential,&
82 set_potential
83 USE fist_nonbond_env_types, ONLY: fist_nonbond_env_create,&
84 fist_nonbond_env_type
85 USE gamma, ONLY: init_md_ftable
86 USE global_types, ONLY: global_environment_type
87 USE hartree_local_methods, ONLY: init_coulomb_local
88 USE header, ONLY: dftb_header,&
89 qs_header,&
90 se_header,&
91 xtb_header
92 USE hfx_types, ONLY: compare_hfx_sections,&
93 hfx_create
94 USE input_constants, ONLY: &
95 dispersion_d2, dispersion_d3, dispersion_d3bj, do_et_ddapc, do_method_am1, do_method_dftb, &
96 do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, do_method_mndo, &
97 do_method_mndod, do_method_ofgpw, do_method_pdg, do_method_pm3, do_method_pm6, &
98 do_method_pm6fm, do_method_pnnl, do_method_rigpw, do_method_rm1, do_method_xtb, &
99 do_qmmm_gauss, do_qmmm_swave, general_roks, hden_atomic, kg_tnadd_embed_ri, rel_none, &
100 rel_trans_atom, vdw_pairpot_dftd2, vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, &
101 vdw_pairpot_dftd4, wfi_aspc_nr, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, &
102 wfi_ps_method_nr, wfi_use_guess_method_nr, xc_vdw_fun_none, xc_vdw_fun_nonloc, &
103 xc_vdw_fun_pairpot, xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
104 USE input_section_types, ONLY: section_vals_get,&
105 section_vals_get_subs_vals,&
106 section_vals_type,&
107 section_vals_val_get
108 USE kg_environment, ONLY: kg_env_create
109 USE kinds, ONLY: default_string_length,&
110 dp
111 USE kpoint_methods, ONLY: kpoint_env_initialize,&
112 kpoint_initialize,&
113 kpoint_initialize_mos
114 USE kpoint_types, ONLY: get_kpoint_info,&
115 kpoint_create,&
116 kpoint_type,&
117 read_kpoint_section,&
118 write_kpoint_info
119 USE lri_environment_init, ONLY: lri_env_basis,&
120 lri_env_init
121 USE lri_environment_types, ONLY: lri_environment_type
122 USE machine, ONLY: m_flush
123 USE mathconstants, ONLY: pi
124 USE message_passing, ONLY: mp_para_env_type
125 USE molecule_kind_types, ONLY: molecule_kind_type,&
126 write_molecule_kind_set
127 USE molecule_types, ONLY: molecule_type
128 USE mp2_setup, ONLY: read_mp2_section
129 USE mp2_types, ONLY: mp2_env_create,&
130 mp2_type
131 USE multipole_types, ONLY: do_multipole_none
132 USE orbital_pointers, ONLY: init_orbital_pointers
133 USE orbital_transformation_matrices, ONLY: init_spherical_harmonics
134 USE particle_methods, ONLY: write_particle_distances,&
135 write_qs_particle_coordinates,&
136 write_structure_data
137 USE particle_types, ONLY: particle_type
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_gapw_basis_set, init_gapw_nlcc, &
171 init_qs_kind_set, qs_kind_type, set_qs_kind, write_gto_basis_sets, write_qs_kind_set
172 USE qs_ks_types, ONLY: qs_ks_env_create,&
173 qs_ks_env_type,&
174 set_ks_env
175 USE qs_local_rho_types, ONLY: local_rho_type
176 USE qs_mo_types, ONLY: allocate_mo_set,&
177 mo_set_type
178 USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
179 USE qs_rho0_methods, ONLY: init_rho0
180 USE qs_rho0_types, ONLY: rho0_mpole_type
181 USE qs_rho_atom_methods, ONLY: init_rho_atom
182 USE qs_rho_atom_types, ONLY: rho_atom_type
183 USE qs_subsys_methods, ONLY: qs_subsys_create
184 USE qs_subsys_types, ONLY: qs_subsys_get,&
185 qs_subsys_set,&
186 qs_subsys_type
187 USE qs_wf_history_methods, ONLY: wfi_create,&
188 wfi_create_for_kp
189 USE qs_wf_history_types, ONLY: qs_wf_history_type,&
190 wfi_release
191 USE rel_control_types, ONLY: rel_c_create,&
192 rel_c_read_parameters,&
193 rel_control_type
194 USE scf_control_types, ONLY: scf_c_create,&
195 scf_c_read_parameters,&
196 scf_c_write_parameters,&
197 scf_control_type
198 USE semi_empirical_expns3_methods, ONLY: semi_empirical_expns3_setup
199 USE semi_empirical_int_arrays, ONLY: init_se_intd_array
200 USE semi_empirical_mpole_methods, ONLY: nddo_mpole_setup
201 USE semi_empirical_mpole_types, ONLY: nddo_mpole_type
202 USE semi_empirical_store_int_types, ONLY: semi_empirical_si_create,&
203 semi_empirical_si_type
204 USE semi_empirical_types, ONLY: se_taper_create,&
205 se_taper_type
206 USE semi_empirical_utils, ONLY: se_cutoff_compatible
207 USE transport, ONLY: transport_env_create
208 USE xtb_parameters, ONLY: init_xtb_basis,&
209 xtb_parameters_init,&
210 xtb_parameters_set
211 USE xtb_potentials, ONLY: xtb_pp_radius
212 USE xtb_types, ONLY: allocate_xtb_atom_param
213#include "./base/base_uses.f90"
214
215 IMPLICIT NONE
216
217 PRIVATE
218
219 ! *** Global parameters ***
220 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment'
221
222 ! *** Public subroutines ***
223 PUBLIC :: qs_init
224
225CONTAINS
226
227! **************************************************************************************************
228!> \brief Read the input and the database files for the setup of the
229!> QUICKSTEP environment.
230!> \param qs_env ...
231!> \param para_env ...
232!> \param root_section ...
233!> \param globenv ...
234!> \param cp_subsys ...
235!> \param kpoint_env ...
236!> \param cell ...
237!> \param cell_ref ...
238!> \param qmmm ...
239!> \param qmmm_env_qm ...
240!> \param force_env_section ...
241!> \param subsys_section ...
242!> \param use_motion_section ...
243!> \param silent ...
244!> \author Creation (22.05.2000,MK)
245! **************************************************************************************************
246 SUBROUTINE qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, cell, cell_ref, &
247 qmmm, qmmm_env_qm, force_env_section, subsys_section, &
248 use_motion_section, silent)
249
250 TYPE(qs_environment_type), POINTER :: qs_env
251 TYPE(mp_para_env_type), POINTER :: para_env
252 TYPE(section_vals_type), OPTIONAL, POINTER :: root_section
253 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
254 TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
255 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoint_env
256 TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
257 LOGICAL, INTENT(IN), OPTIONAL :: qmmm
258 TYPE(qmmm_env_qm_type), OPTIONAL, POINTER :: qmmm_env_qm
259 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
260 LOGICAL, INTENT(IN) :: use_motion_section
261 LOGICAL, INTENT(IN), OPTIONAL :: silent
262
263 CHARACTER(LEN=default_string_length) :: basis_type
264 INTEGER :: ikind, method_id, nelectron_total, &
265 nkind, nkp_grid(3)
266 LOGICAL :: do_admm_rpa, do_ec_hfx, do_et, do_exx, do_hfx, do_kpoints, is_identical, is_semi, &
267 mp2_present, my_qmmm, qmmm_decoupl, same_except_frac, use_ref_cell
268 REAL(kind=dp), DIMENSION(:, :), POINTER :: rtmat
269 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
270 TYPE(cell_type), POINTER :: my_cell, my_cell_ref
271 TYPE(cp_blacs_env_type), POINTER :: blacs_env
272 TYPE(dft_control_type), POINTER :: dft_control
273 TYPE(distribution_1d_type), POINTER :: local_particles
274 TYPE(energy_correction_type), POINTER :: ec_env
275 TYPE(excited_energy_type), POINTER :: exstate_env
276 TYPE(harris_type), POINTER :: harris_env
277 TYPE(kpoint_type), POINTER :: kpoints
278 TYPE(lri_environment_type), POINTER :: lri_env
279 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
280 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
281 TYPE(qs_ks_env_type), POINTER :: ks_env
282 TYPE(qs_subsys_type), POINTER :: subsys
283 TYPE(qs_wf_history_type), POINTER :: wf_history
284 TYPE(rel_control_type), POINTER :: rel_control
285 TYPE(scf_control_type), POINTER :: scf_control
286 TYPE(section_vals_type), POINTER :: dft_section, ec_hfx_section, ec_section, &
287 et_coupling_section, hfx_section, kpoint_section, mp2_section, rpa_hfx_section, &
288 transport_section
289
290 NULLIFY (my_cell, my_cell_ref, atomic_kind_set, particle_set, &
291 qs_kind_set, kpoint_section, dft_section, ec_section, &
292 subsys, ks_env, dft_control, blacs_env)
293
294 CALL set_qs_env(qs_env, input=force_env_section)
295 IF (.NOT. ASSOCIATED(subsys_section)) THEN
296 subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
297 END IF
298
299 ! QMMM
300 my_qmmm = .false.
301 IF (PRESENT(qmmm)) my_qmmm = qmmm
302 qmmm_decoupl = .false.
303 IF (PRESENT(qmmm_env_qm)) THEN
304 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
305 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
306 ! For GAUSS/SWAVE methods there could be a DDAPC decoupling requested
307 qmmm_decoupl = my_qmmm .AND. qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole
308 END IF
309 qs_env%qmmm_env_qm => qmmm_env_qm
310 END IF
311 CALL set_qs_env(qs_env=qs_env, qmmm=my_qmmm)
312
313 ! Possibly initialize arrays for SE
314 CALL section_vals_val_get(force_env_section, "DFT%QS%METHOD", i_val=method_id)
315 SELECT CASE (method_id)
316 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
317 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
318 CALL init_se_intd_array()
319 is_semi = .true.
320 CASE (do_method_xtb, do_method_dftb)
321 is_semi = .true.
322 CASE DEFAULT
323 is_semi = .false.
324 END SELECT
325
326 ALLOCATE (subsys)
327 CALL qs_subsys_create(subsys, para_env, &
328 force_env_section=force_env_section, &
329 subsys_section=subsys_section, &
330 use_motion_section=use_motion_section, &
331 root_section=root_section, &
332 cp_subsys=cp_subsys, cell=cell, cell_ref=cell_ref, &
333 elkind=is_semi, silent=silent)
334
335 ALLOCATE (ks_env)
336 CALL qs_ks_env_create(ks_env)
337 CALL set_ks_env(ks_env, subsys=subsys)
338 CALL set_qs_env(qs_env, ks_env=ks_env)
339
340 CALL qs_subsys_get(subsys, &
341 cell=my_cell, &
342 cell_ref=my_cell_ref, &
343 use_ref_cell=use_ref_cell, &
344 atomic_kind_set=atomic_kind_set, &
345 qs_kind_set=qs_kind_set, &
346 particle_set=particle_set)
347
348 CALL set_ks_env(ks_env, para_env=para_env)
349 IF (PRESENT(globenv)) THEN
350 CALL cp_blacs_env_create(blacs_env, para_env, globenv%blacs_grid_layout, &
351 globenv%blacs_repeatable)
352 ELSE
353 CALL cp_blacs_env_create(blacs_env, para_env)
354 END IF
355 CALL set_ks_env(ks_env, blacs_env=blacs_env)
356 CALL cp_blacs_env_release(blacs_env)
357
358 ! *** Setup the grids for the G-space Interpolation if any
359 CALL cp_ddapc_ewald_create(qs_env%cp_ddapc_ewald, qmmm_decoupl, my_cell, &
360 force_env_section, subsys_section, para_env)
361
362 ! kpoints
363 IF (PRESENT(kpoint_env)) THEN
364 kpoints => kpoint_env
365 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
366 CALL kpoint_initialize(kpoints, particle_set, my_cell)
367 ELSE
368 NULLIFY (kpoints)
369 CALL kpoint_create(kpoints)
370 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
371 kpoint_section => section_vals_get_subs_vals(qs_env%input, "DFT%KPOINTS")
372 CALL read_kpoint_section(kpoints, kpoint_section, my_cell%hmat)
373 CALL kpoint_initialize(kpoints, particle_set, my_cell)
374 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
375 CALL write_kpoint_info(kpoints, dft_section)
376 END IF
377
378 CALL qs_init_subsys(qs_env, para_env, subsys, my_cell, my_cell_ref, use_ref_cell, &
379 subsys_section, silent=silent)
380
381 CALL get_qs_env(qs_env, dft_control=dft_control)
382 IF (method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
383 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
384 CALL lri_env_basis("LRI", qs_env, lri_env, qs_kind_set)
385 ELSE IF (method_id == do_method_rigpw) THEN
386 CALL cp_warn(__location__, "Experimental code: "// &
387 "RIGPW should only be used for testing.")
388 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
389 CALL lri_env_basis("RI", qs_env, lri_env, qs_kind_set)
390 END IF
391
392 IF (my_qmmm .AND. PRESENT(qmmm_env_qm) .AND. .NOT. dft_control%qs_control%commensurate_mgrids) THEN
393 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
394 CALL cp_abort(__location__, "QM/MM with coupling GAUSS or S-WAVE requires "// &
395 "keyword FORCE_EVAL/DFT/MGRID/COMMENSURATE to be enabled.")
396 END IF
397 END IF
398
399 ! more kpoint stuff
400 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints, blacs_env=blacs_env)
401 IF (do_kpoints) THEN
402 CALL kpoint_env_initialize(kpoints, para_env, blacs_env, with_aux_fit=dft_control%do_admm)
403 CALL kpoint_initialize_mos(kpoints, qs_env%mos)
404 CALL get_qs_env(qs_env=qs_env, wf_history=wf_history)
405 CALL wfi_create_for_kp(wf_history)
406 END IF
407 ! basis set symmetry rotations
408 IF (do_kpoints) THEN
409 CALL qs_basis_rotation(qs_env, kpoints)
410 END IF
411
412 do_hfx = .false.
413 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
414 CALL section_vals_get(hfx_section, explicit=do_hfx)
415 CALL get_qs_env(qs_env, dft_control=dft_control, scf_control=scf_control, nelectron_total=nelectron_total)
416 IF (do_hfx) THEN
417 ! Retrieve particle_set and atomic_kind_set (needed for both kinds of initialization)
418 nkp_grid = 1
419 IF (do_kpoints) CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid)
420 IF (dft_control%do_admm) THEN
421 basis_type = 'AUX_FIT'
422 ELSE
423 basis_type = 'ORB'
424 END IF
425 CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
426 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
427 nelectron_total=nelectron_total, nkp_grid=nkp_grid)
428 END IF
429
430 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
431 CALL section_vals_get(mp2_section, explicit=mp2_present)
432 IF (mp2_present) THEN
433 cpassert(ASSOCIATED(qs_env%mp2_env))
434 CALL read_mp2_section(qs_env%input, qs_env%mp2_env)
435 ! create the EXX section if necessary
436 do_exx = .false.
437 rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
438 CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
439 IF (do_exx) THEN
440
441 ! do_exx in call of hfx_create decides whether to go without ADMM (do_exx=.TRUE.) or with
442 ! ADMM (do_exx=.FALSE.)
443 CALL section_vals_val_get(mp2_section, "RI_RPA%ADMM", l_val=do_admm_rpa)
444
445 ! Reuse the HFX integrals from the qs_env if applicable
446 qs_env%mp2_env%ri_rpa%reuse_hfx = .true.
447 IF (.NOT. do_hfx) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
448 CALL compare_hfx_sections(hfx_section, rpa_hfx_section, is_identical, same_except_frac)
449 IF (.NOT. (is_identical .OR. same_except_frac)) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
450 IF (dft_control%do_admm .AND. .NOT. do_admm_rpa) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
451
452 IF (.NOT. qs_env%mp2_env%ri_rpa%reuse_hfx) THEN
453 IF (do_admm_rpa) THEN
454 basis_type = 'AUX_FIT'
455 ELSE
456 basis_type = 'ORB'
457 END IF
458 CALL hfx_create(qs_env%mp2_env%ri_rpa%x_data, para_env, rpa_hfx_section, atomic_kind_set, &
459 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
460 nelectron_total=nelectron_total)
461 ELSE
462 qs_env%mp2_env%ri_rpa%x_data => qs_env%x_data
463 END IF
464 END IF
465 END IF
466
467 IF (dft_control%qs_control%do_kg) THEN
468 CALL cite_reference(iannuzzi2006)
469 CALL kg_env_create(qs_env, qs_env%kg_env, qs_kind_set, qs_env%input)
470 END IF
471
472 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
473 CALL section_vals_val_get(dft_section, "EXCITED_STATES%_SECTION_PARAMETERS_", &
474 l_val=qs_env%excited_state)
475 NULLIFY (exstate_env)
476 CALL exstate_create(exstate_env, qs_env%excited_state, dft_section)
477 CALL set_qs_env(qs_env, exstate_env=exstate_env)
478
479 et_coupling_section => section_vals_get_subs_vals(qs_env%input, &
480 "PROPERTIES%ET_COUPLING")
481 CALL section_vals_get(et_coupling_section, explicit=do_et)
482 IF (do_et) CALL et_coupling_create(qs_env%et_coupling)
483
484 transport_section => section_vals_get_subs_vals(qs_env%input, "DFT%TRANSPORT")
485 CALL section_vals_get(transport_section, explicit=qs_env%do_transport)
486 IF (qs_env%do_transport) THEN
487 CALL transport_env_create(qs_env)
488 END IF
489
490 CALL get_qs_env(qs_env, harris_env=harris_env)
491 IF (qs_env%harris_method) THEN
492 ! initialize the Harris input density and potential integrals
493 CALL get_qs_env(qs_env, local_particles=local_particles)
494 CALL harris_rhoin_init(harris_env%rhoin, "RHOIN", qs_kind_set, atomic_kind_set, &
495 local_particles, dft_control%nspins)
496 ! Print information of the HARRIS section
497 CALL harris_write_input(harris_env)
498 END IF
499
500 NULLIFY (ec_env)
501 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
502 CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%_SECTION_PARAMETERS_", &
503 l_val=qs_env%energy_correction)
504 ec_section => section_vals_get_subs_vals(qs_env%input, "DFT%ENERGY_CORRECTION")
505 CALL ec_env_create(qs_env, ec_env, dft_section, ec_section)
506 CALL set_qs_env(qs_env, ec_env=ec_env)
507
508 IF (qs_env%energy_correction) THEN
509 ! Energy correction with Hartree-Fock exchange
510 ec_hfx_section => section_vals_get_subs_vals(ec_section, "XC%HF")
511 CALL section_vals_get(ec_hfx_section, explicit=do_ec_hfx)
512
513 IF (ec_env%do_ec_hfx) THEN
514
515 ! Hybrid functionals require same basis
516 IF (ec_env%basis_inconsistent) THEN
517 CALL cp_abort(__location__, &
518 "Energy correction methods with hybrid functionals: "// &
519 "correction and ground state need to use the same basis. "// &
520 "Checked by comparing basis set names only.")
521 END IF
522
523 ! Similar to RPA_HFX we can check if HFX integrals from the qs_env can be reused
524 IF (ec_env%do_ec_admm .AND. .NOT. dft_control%do_admm) THEN
525 CALL cp_abort(__location__, "Need an ADMM input section for ADMM EC to work")
526 END IF
527
528 ec_env%reuse_hfx = .true.
529 IF (.NOT. do_hfx) ec_env%reuse_hfx = .false.
530 CALL compare_hfx_sections(hfx_section, ec_hfx_section, is_identical, same_except_frac)
531 IF (.NOT. (is_identical .OR. same_except_frac)) ec_env%reuse_hfx = .false.
532 IF (dft_control%do_admm .AND. .NOT. ec_env%do_ec_admm) ec_env%reuse_hfx = .false.
533
534 IF (.NOT. ec_env%reuse_hfx) THEN
535 IF (ec_env%do_ec_admm) THEN
536 basis_type = 'AUX_FIT'
537 ELSE
538 basis_type = 'ORB'
539 END IF
540 CALL hfx_create(ec_env%x_data, para_env, ec_hfx_section, atomic_kind_set, &
541 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
542 nelectron_total=nelectron_total)
543 ELSE
544 ec_env%x_data => qs_env%x_data
545 END IF
546 END IF
547
548 ! Print information of the EC section
549 CALL ec_write_input(ec_env)
550
551 END IF
552
553 IF (dft_control%qs_control%do_almo_scf) THEN
554 CALL almo_scf_env_create(qs_env)
555 END IF
556
557 ! see if we have atomic relativistic corrections
558 CALL get_qs_env(qs_env, rel_control=rel_control)
559 IF (rel_control%rel_method /= rel_none) THEN
560 IF (rel_control%rel_transformation == rel_trans_atom) THEN
561 nkind = SIZE(atomic_kind_set)
562 DO ikind = 1, nkind
563 NULLIFY (rtmat)
564 CALL calculate_atomic_relkin(atomic_kind_set(ikind), qs_kind_set(ikind), rel_control, rtmat)
565 IF (ASSOCIATED(rtmat)) CALL set_qs_kind(qs_kind_set(ikind), reltmat=rtmat)
566 END DO
567 END IF
568 END IF
569
570 END SUBROUTINE qs_init
571
572! **************************************************************************************************
573!> \brief Initialize the qs environment (subsys)
574!> \param qs_env ...
575!> \param para_env ...
576!> \param subsys ...
577!> \param cell ...
578!> \param cell_ref ...
579!> \param use_ref_cell ...
580!> \param subsys_section ...
581!> \param silent ...
582!> \author Creation (22.05.2000,MK)
583! **************************************************************************************************
584 SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell, subsys_section, &
585 silent)
586
587 TYPE(qs_environment_type), POINTER :: qs_env
588 TYPE(mp_para_env_type), POINTER :: para_env
589 TYPE(qs_subsys_type), POINTER :: subsys
590 TYPE(cell_type), POINTER :: cell, cell_ref
591 LOGICAL, INTENT(in) :: use_ref_cell
592 TYPE(section_vals_type), POINTER :: subsys_section
593 LOGICAL, INTENT(in), OPTIONAL :: silent
594
595 CHARACTER(len=*), PARAMETER :: routinen = 'qs_init_subsys'
596
597 CHARACTER(len=2) :: element_symbol
598 INTEGER :: gfn_type, handle, ikind, ispin, iw, lmax_sphere, maxl, maxlgto, maxlgto_lri, &
599 maxlppl, maxlppnl, method_id, multiplicity, my_ival, n_ao, n_mo_add, natom, nelectron, &
600 ngauss, nkind, output_unit, sort_basis, tnadd_method
601 INTEGER, DIMENSION(2) :: n_mo, nelectron_spin
602 LOGICAL :: all_potential_present, be_silent, do_kpoints, do_ri_hfx, do_ri_mp2, do_ri_rpa, &
603 do_ri_sos_mp2, do_rpa_ri_exx, do_wfc_im_time, e1terms, has_unit_metric, lribas, &
604 mp2_present, orb_gradient
605 REAL(kind=dp) :: alpha, ccore, ewald_rcut, fxx, maxocc, &
606 rcut, total_zeff_corr, verlet_skin, &
607 zeff_correction
608 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
609 TYPE(cp_logger_type), POINTER :: logger
610 TYPE(dft_control_type), POINTER :: dft_control
611 TYPE(dftb_control_type), POINTER :: dftb_control
612 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
613 TYPE(ewald_environment_type), POINTER :: ewald_env
614 TYPE(ewald_pw_type), POINTER :: ewald_pw
615 TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env
616 TYPE(gapw_control_type), POINTER :: gapw_control
617 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, &
618 rhoin_basis, ri_aux_basis_set, &
619 ri_hfx_basis, ri_xas_basis, &
620 tmp_basis_set
621 TYPE(harris_type), POINTER :: harris_env
622 TYPE(local_rho_type), POINTER :: local_rho_set
623 TYPE(lri_environment_type), POINTER :: lri_env
624 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
625 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
626 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
627 TYPE(mp2_type), POINTER :: mp2_env
628 TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole
629 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
630 TYPE(pw_env_type), POINTER :: pw_env
631 TYPE(qs_control_type), POINTER :: qs_control
632 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
633 POINTER :: dftb_potential
634 TYPE(qs_dispersion_type), POINTER :: dispersion_env
635 TYPE(qs_energy_type), POINTER :: energy
636 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
637 TYPE(qs_gcp_type), POINTER :: gcp_env
638 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
639 TYPE(qs_kind_type), POINTER :: qs_kind
640 TYPE(qs_ks_env_type), POINTER :: ks_env
641 TYPE(qs_wf_history_type), POINTER :: wf_history
642 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
643 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
644 TYPE(scf_control_type), POINTER :: scf_control
645 TYPE(se_taper_type), POINTER :: se_taper
646 TYPE(section_vals_type), POINTER :: dft_section, et_coupling_section, et_ddapc_section, &
647 ewald_section, harris_section, lri_section, mp2_section, nl_section, poisson_section, &
648 pp_section, print_section, qs_section, se_section, tddfpt_section, xc_section
649 TYPE(semi_empirical_control_type), POINTER :: se_control
650 TYPE(semi_empirical_si_type), POINTER :: se_store_int_env
651 TYPE(xtb_control_type), POINTER :: xtb_control
652
653 CALL timeset(routinen, handle)
654 NULLIFY (logger)
655 logger => cp_get_default_logger()
656 output_unit = cp_logger_get_default_io_unit(logger)
657
658 be_silent = .false.
659 IF (PRESENT(silent)) be_silent = silent
660
661 CALL cite_reference(cp2kqs2020)
662
663 ! Initialise the Quickstep environment
664 NULLIFY (mos, se_taper)
665 NULLIFY (dft_control)
666 NULLIFY (energy)
667 NULLIFY (force)
668 NULLIFY (local_molecules)
669 NULLIFY (local_particles)
670 NULLIFY (scf_control)
671 NULLIFY (dft_section)
672 NULLIFY (et_coupling_section)
673 NULLIFY (ks_env)
674 NULLIFY (mos_last_converged)
675 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
676 qs_section => section_vals_get_subs_vals(dft_section, "QS")
677 et_coupling_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%ET_COUPLING")
678 ! reimplemented TDDFPT
679 tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
680
681 CALL qs_subsys_get(subsys, particle_set=particle_set, &
682 qs_kind_set=qs_kind_set, &
683 atomic_kind_set=atomic_kind_set, &
684 molecule_set=molecule_set, &
685 molecule_kind_set=molecule_kind_set)
686
687 ! *** Read the input section with the DFT control parameters ***
688 CALL read_dft_control(dft_control, dft_section)
689
690 ! set periodicity flag
691 dft_control%qs_control%periodicity = sum(cell%perd)
692
693 ! Read the input section with the Quickstep control parameters
694 CALL read_qs_section(dft_control%qs_control, qs_section)
695
696 ! *** Print the Quickstep program banner (copyright and version number) ***
697 IF (.NOT. be_silent) THEN
698 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PROGRAM_BANNER", extension=".Log")
699 CALL section_vals_val_get(qs_section, "METHOD", i_val=method_id)
700 SELECT CASE (method_id)
701 CASE DEFAULT
702 CALL qs_header(iw)
703 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
704 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
705 CALL se_header(iw)
706 CASE (do_method_dftb)
707 CALL dftb_header(iw)
708 CASE (do_method_xtb)
709 gfn_type = dft_control%qs_control%xtb_control%gfn_type
710 CALL xtb_header(iw, gfn_type)
711 END SELECT
712 CALL cp_print_key_finished_output(iw, logger, dft_section, &
713 "PRINT%PROGRAM_BANNER")
714 END IF
715
716 IF (dft_control%do_sccs .AND. dft_control%qs_control%gapw) THEN
717 cpabort("SCCS is not yet implemented with GAPW")
718 END IF
719 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
720 IF (do_kpoints) THEN
721 ! reset some of the settings for wfn extrapolation for kpoints
722 SELECT CASE (dft_control%qs_control%wf_interpolation_method_nr)
723 CASE (wfi_linear_wf_method_nr, wfi_linear_ps_method_nr, wfi_ps_method_nr, wfi_aspc_nr)
724 dft_control%qs_control%wf_interpolation_method_nr = wfi_use_guess_method_nr
725 END SELECT
726 END IF
727
728 ! ******* check if any kind of electron transfer calculation has to be performed
729 CALL section_vals_val_get(et_coupling_section, "TYPE_OF_CONSTRAINT", i_val=my_ival)
730 dft_control%qs_control%et_coupling_calc = .false.
731 IF (my_ival == do_et_ddapc) THEN
732 et_ddapc_section => section_vals_get_subs_vals(et_coupling_section, "DDAPC_RESTRAINT_A")
733 dft_control%qs_control%et_coupling_calc = .true.
734 dft_control%qs_control%ddapc_restraint = .true.
735 CALL read_ddapc_section(dft_control%qs_control, ddapc_restraint_section=et_ddapc_section)
736 END IF
737
738 CALL read_mgrid_section(dft_control%qs_control, dft_section)
739
740 ! reimplemented TDDFPT
741 CALL read_tddfpt2_control(dft_control%tddfpt2_control, tddfpt_section, dft_control%qs_control)
742
743 ! Create relativistic control section
744 block
745 TYPE(rel_control_type), POINTER :: rel_control
746 ALLOCATE (rel_control)
747 CALL rel_c_create(rel_control)
748 CALL rel_c_read_parameters(rel_control, dft_section)
749 CALL set_qs_env(qs_env, rel_control=rel_control)
750 END block
751
752 ! *** Read DFTB parameter files ***
753 IF (dft_control%qs_control%method_id == do_method_dftb) THEN
754 NULLIFY (ewald_env, ewald_pw, dftb_potential)
755 dftb_control => dft_control%qs_control%dftb_control
756 CALL qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, &
757 subsys_section=subsys_section, para_env=para_env)
758 CALL set_qs_env(qs_env, dftb_potential=dftb_potential)
759 ! check for Ewald
760 IF (dftb_control%do_ewald) THEN
761 ALLOCATE (ewald_env)
762 CALL ewald_env_create(ewald_env, para_env)
763 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
764 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
765 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
766 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
767 CALL get_qs_kind_set(qs_kind_set, basis_rcut=ewald_rcut)
768 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat)
769 ALLOCATE (ewald_pw)
770 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
771 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
772 END IF
773 ELSEIF (dft_control%qs_control%method_id == do_method_xtb) THEN
774 ! *** Read xTB parameter file ***
775 xtb_control => dft_control%qs_control%xtb_control
776 NULLIFY (ewald_env, ewald_pw)
777 CALL get_qs_env(qs_env, nkind=nkind)
778 DO ikind = 1, nkind
779 qs_kind => qs_kind_set(ikind)
780 ! Setup proper xTB parameters
781 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
782 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
783 ! Set default parameters
784 gfn_type = dft_control%qs_control%xtb_control%gfn_type
785 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
786 CALL xtb_parameters_init(qs_kind%xtb_parameter, gfn_type, element_symbol, &
787 xtb_control%parameter_file_path, xtb_control%parameter_file_name, &
788 para_env)
789 ! set dependent parameters
790 CALL xtb_parameters_set(qs_kind%xtb_parameter)
791 ! Generate basis set
792 NULLIFY (tmp_basis_set)
793 IF (qs_kind%xtb_parameter%z == 1) THEN
794 ! special case hydrogen
795 ngauss = xtb_control%h_sto_ng
796 ELSE
797 ngauss = xtb_control%sto_ng
798 END IF
799 IF (qs_kind%xtb_parameter%defined) THEN
800 CALL init_xtb_basis(qs_kind%xtb_parameter, tmp_basis_set, ngauss)
801 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
802 ELSE
803 CALL set_qs_kind(qs_kind, ghost=.true.)
804 IF (ASSOCIATED(qs_kind%all_potential)) THEN
805 DEALLOCATE (qs_kind%all_potential%elec_conf)
806 DEALLOCATE (qs_kind%all_potential)
807 END IF
808 END IF
809 ! potential
810 IF (qs_kind%xtb_parameter%defined) THEN
811 zeff_correction = 0.0_dp
812 CALL init_potential(qs_kind%all_potential, itype="BARE", &
813 zeff=qs_kind%xtb_parameter%zeff, zeff_correction=zeff_correction)
814 CALL get_potential(qs_kind%all_potential, alpha_core_charge=alpha)
815 ccore = qs_kind%xtb_parameter%zeff*sqrt((alpha/pi)**3)
816 CALL set_potential(qs_kind%all_potential, ccore_charge=ccore)
817 qs_kind%xtb_parameter%zeff = qs_kind%xtb_parameter%zeff - zeff_correction
818 END IF
819 END DO
820 !
821 ! set repulsive potential range
822 !
823 ALLOCATE (xtb_control%rcpair(nkind, nkind))
824 CALL xtb_pp_radius(qs_kind_set, xtb_control%rcpair, xtb_control%eps_pair, xtb_control%kf)
825 ! check for Ewald
826 IF (xtb_control%do_ewald) THEN
827 ALLOCATE (ewald_env)
828 CALL ewald_env_create(ewald_env, para_env)
829 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
830 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
831 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
832 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
833 IF (gfn_type == 0) THEN
834 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
835 silent=silent, pset="EEQ")
836 ELSE
837 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
838 silent=silent)
839 END IF
840 ALLOCATE (ewald_pw)
841 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
842 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
843 END IF
844 END IF
845
846 ! lri or ri env initialization
847 lri_section => section_vals_get_subs_vals(qs_section, "LRIGPW")
848 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. &
849 dft_control%qs_control%lri_optbas .OR. &
850 dft_control%qs_control%method_id == do_method_rigpw) THEN
851 CALL lri_env_init(lri_env, lri_section)
852 CALL set_qs_env(qs_env, lri_env=lri_env)
853 END IF
854
855 ! *** Check basis and fill in missing parts ***
856 CALL check_qs_kind_set(qs_kind_set, dft_control, subsys_section=subsys_section)
857
858 ! *** Check that no all-electron potential is present if GPW or GAPW_XC
859 CALL get_qs_kind_set(qs_kind_set, all_potential_present=all_potential_present)
860 IF ((dft_control%qs_control%method_id == do_method_gpw) .OR. &
861 (dft_control%qs_control%method_id == do_method_gapw_xc) .OR. &
862 (dft_control%qs_control%method_id == do_method_ofgpw)) THEN
863 IF (all_potential_present) THEN
864 cpabort("All-electron calculations with GPW, GAPW_XC, and OFGPW are not implemented")
865 END IF
866 END IF
867
868 ! DFT+U
869 CALL get_qs_kind_set(qs_kind_set, dft_plus_u_atom_present=dft_control%dft_plus_u)
870
871 IF (dft_control%do_admm) THEN
872 ! Check if ADMM basis is available
873 CALL get_qs_env(qs_env, nkind=nkind)
874 DO ikind = 1, nkind
875 NULLIFY (aux_fit_basis)
876 qs_kind => qs_kind_set(ikind)
877 CALL get_qs_kind(qs_kind, basis_set=aux_fit_basis, basis_type="AUX_FIT")
878 IF (.NOT. (ASSOCIATED(aux_fit_basis))) THEN
879 ! AUX_FIT basis set is not available
880 cpabort("AUX_FIT basis set is not defined. ")
881 END IF
882 END DO
883 END IF
884
885 lribas = .false.
886 e1terms = .false.
887 IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
888 lribas = .true.
889 CALL get_qs_env(qs_env, lri_env=lri_env)
890 e1terms = lri_env%exact_1c_terms
891 END IF
892 IF (dft_control%qs_control%do_kg) THEN
893 CALL section_vals_val_get(dft_section, "KG_METHOD%TNADD_METHOD", i_val=tnadd_method)
894 IF (tnadd_method == kg_tnadd_embed_ri) lribas = .true.
895 END IF
896 IF (lribas) THEN
897 ! Check if LRI_AUX basis is available, auto-generate if needed
898 CALL get_qs_env(qs_env, nkind=nkind)
899 DO ikind = 1, nkind
900 NULLIFY (lri_aux_basis)
901 qs_kind => qs_kind_set(ikind)
902 CALL get_qs_kind(qs_kind, basis_set=lri_aux_basis, basis_type="LRI_AUX")
903 IF (.NOT. (ASSOCIATED(lri_aux_basis))) THEN
904 ! LRI_AUX basis set is not yet loaded
905 CALL cp_warn(__location__, "Automatic Generation of LRI_AUX basis. "// &
906 "This is experimental code.")
907 ! Generate a default basis
908 CALL create_lri_aux_basis_set(lri_aux_basis, qs_kind, dft_control%auto_basis_lri_aux, e1terms)
909 CALL add_basis_set_to_container(qs_kind%basis_sets, lri_aux_basis, "LRI_AUX")
910 END IF
911 END DO
912 END IF
913
914 CALL section_vals_val_get(qs_env%input, "DFT%XC%HF%RI%_SECTION_PARAMETERS_", l_val=do_ri_hfx)
915 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF%RI%_SECTION_PARAMETERS_", &
916 l_val=do_rpa_ri_exx)
917 IF (do_ri_hfx .OR. do_rpa_ri_exx) THEN
918 CALL get_qs_env(qs_env, nkind=nkind)
919 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
920 DO ikind = 1, nkind
921 NULLIFY (ri_hfx_basis)
922 qs_kind => qs_kind_set(ikind)
923 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_hfx_basis, &
924 basis_type="RI_HFX")
925 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
926 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
927 IF (dft_control%do_admm) THEN
928 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
929 basis_type="AUX_FIT", basis_sort=sort_basis)
930 ELSE
931 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
932 basis_sort=sort_basis)
933 END IF
934 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HFX")
935 END IF
936 END DO
937 END IF
938
939 IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
940 ! Check if RI_HXC basis is available, auto-generate if needed
941 CALL get_qs_env(qs_env, nkind=nkind)
942 DO ikind = 1, nkind
943 NULLIFY (ri_hfx_basis)
944 qs_kind => qs_kind_set(ikind)
945 CALL get_qs_kind(qs_kind, basis_set=ri_hfx_basis, basis_type="RI_HXC")
946 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
947 ! Generate a default basis
948 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hxc)
949 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HXC")
950 END IF
951 END DO
952 END IF
953
954 ! Harris method
955 NULLIFY (harris_env)
956 CALL section_vals_val_get(dft_section, "HARRIS_METHOD%_SECTION_PARAMETERS_", &
957 l_val=qs_env%harris_method)
958 harris_section => section_vals_get_subs_vals(dft_section, "HARRIS_METHOD")
959 CALL harris_env_create(qs_env, harris_env, harris_section)
960 CALL set_qs_env(qs_env, harris_env=harris_env)
961 !
962 IF (qs_env%harris_method) THEN
963 CALL get_qs_env(qs_env, nkind=nkind)
964 ! Check if RI_HXC basis is available, auto-generate if needed
965 DO ikind = 1, nkind
966 NULLIFY (tmp_basis_set)
967 qs_kind => qs_kind_set(ikind)
968 CALL get_qs_kind(qs_kind, basis_set=rhoin_basis, basis_type="RHOIN")
969 IF (.NOT. (ASSOCIATED(rhoin_basis))) THEN
970 ! Generate a default basis
971 CALL create_ri_aux_basis_set(tmp_basis_set, qs_kind, dft_control%auto_basis_ri_hxc)
972 IF (qs_env%harris_env%density_source == hden_atomic) THEN
973 CALL create_primitive_basis_set(tmp_basis_set, rhoin_basis, lmax=0)
974 CALL deallocate_gto_basis_set(tmp_basis_set)
975 ELSE
976 rhoin_basis => tmp_basis_set
977 END IF
978 CALL add_basis_set_to_container(qs_kind%basis_sets, rhoin_basis, "RHOIN")
979 END IF
980 END DO
981 END IF
982
983 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
984 CALL section_vals_get(mp2_section, explicit=mp2_present)
985 IF (mp2_present) THEN
986
987 ! basis should be sorted for imaginary time RPA/GW
988 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
989 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
990 l_val=do_wfc_im_time)
991
992 IF (do_wfc_im_time .AND. sort_basis /= basis_sort_zet) THEN
993 CALL cp_warn(__location__, &
994 "Low-scaling RPA requires SORT_BASIS EXP keyword (in DFT input section) for good performance")
995 END IF
996
997 ! Check if RI_AUX basis (for MP2/RPA) is given, auto-generate if not
998 CALL mp2_env_create(qs_env%mp2_env)
999 CALL get_qs_env(qs_env, mp2_env=mp2_env, nkind=nkind)
1000 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", l_val=do_ri_mp2)
1001 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", l_val=do_ri_sos_mp2)
1002 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", l_val=do_ri_rpa)
1003 IF (do_ri_mp2 .OR. do_ri_sos_mp2 .OR. do_ri_rpa) THEN
1004 DO ikind = 1, nkind
1005 NULLIFY (ri_aux_basis_set)
1006 qs_kind => qs_kind_set(ikind)
1007 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_aux_basis_set, &
1008 basis_type="RI_AUX")
1009 IF (.NOT. (ASSOCIATED(ri_aux_basis_set))) THEN
1010 ! RI_AUX basis set is not yet loaded
1011 ! Generate a default basis
1012 CALL create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, dft_control%auto_basis_ri_aux, basis_sort=sort_basis)
1013 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_aux_basis_set, "RI_AUX")
1014 ! Add a flag, which allows to check if the basis was generated
1015 ! when applying ERI_METHOD OS to mp2, ri-rpa, gw etc
1016 qs_env%mp2_env%ri_aux_auto_generated = .true.
1017 END IF
1018 END DO
1019 END IF
1020
1021 END IF
1022
1023 IF (dft_control%do_xas_tdp_calculation) THEN
1024 ! Check if RI_XAS basis is given, auto-generate if not
1025 CALL get_qs_env(qs_env, nkind=nkind)
1026 DO ikind = 1, nkind
1027 NULLIFY (ri_xas_basis)
1028 qs_kind => qs_kind_set(ikind)
1029 CALL get_qs_kind(qs_kind, basis_set=ri_xas_basis, basis_type="RI_XAS")
1030 IF (.NOT. ASSOCIATED(ri_xas_basis)) THEN
1031 ! Generate a default basis
1032 CALL create_ri_aux_basis_set(ri_xas_basis, qs_kind, dft_control%auto_basis_ri_xas)
1033 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_xas_basis, "RI_XAS")
1034 END IF
1035 END DO
1036 END IF
1037
1038 ! *** Initialize the spherical harmonics and ***
1039 ! *** the orbital transformation matrices ***
1040 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto, maxlppl=maxlppl, maxlppnl=maxlppnl)
1041
1042 lmax_sphere = dft_control%qs_control%gapw_control%lmax_sphere
1043 IF (lmax_sphere .LT. 0) THEN
1044 lmax_sphere = 2*maxlgto
1045 dft_control%qs_control%gapw_control%lmax_sphere = lmax_sphere
1046 END IF
1047 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
1048 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="LRI_AUX")
1049 !take maxlgto from lri basis if larger (usually)
1050 maxlgto = max(maxlgto, maxlgto_lri)
1051 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1052 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_HXC")
1053 maxlgto = max(maxlgto, maxlgto_lri)
1054 END IF
1055 IF (dft_control%do_xas_tdp_calculation) THEN
1056 !done as a precaution
1057 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_XAS")
1058 maxlgto = max(maxlgto, maxlgto_lri)
1059 END IF
1060 maxl = max(2*maxlgto, maxlppl, maxlppnl, lmax_sphere) + 1
1061
1062 CALL init_orbital_pointers(maxl)
1063
1064 CALL init_spherical_harmonics(maxl, 0)
1065
1066 ! *** Initialise the qs_kind_set ***
1067 CALL init_qs_kind_set(qs_kind_set)
1068
1069 ! *** Initialise GAPW soft basis and projectors
1070 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1071 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1072 qs_control => dft_control%qs_control
1073 CALL init_gapw_basis_set(qs_kind_set, qs_control, qs_env%input)
1074 END IF
1075
1076 ! *** Initialize the pretabulation for the calculation of the ***
1077 ! *** incomplete Gamma function F_n(t) after McMurchie-Davidson ***
1078 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1079 maxl = max(3*maxlgto + 1, 0)
1080 CALL init_md_ftable(maxl)
1081
1082 ! *** Initialize the atomic interaction radii ***
1083 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1084 !
1085 IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1086 ! cutoff radius
1087 DO ikind = 1, nkind
1088 qs_kind => qs_kind_set(ikind)
1089 IF (qs_kind%xtb_parameter%defined) THEN
1090 CALL get_qs_kind(qs_kind, basis_set=tmp_basis_set)
1091 rcut = xtb_control%coulomb_sr_cut
1092 fxx = 2.0_dp*xtb_control%coulomb_sr_eps*qs_kind%xtb_parameter%eta**2
1093 fxx = 0.80_dp*(1.0_dp/fxx)**0.3333_dp
1094 rcut = min(rcut, xtb_control%coulomb_sr_cut)
1095 qs_kind%xtb_parameter%rcut = min(rcut, fxx)
1096 ELSE
1097 qs_kind%xtb_parameter%rcut = 0.0_dp
1098 END IF
1099 END DO
1100 END IF
1101
1102 IF (.NOT. be_silent) THEN
1103 CALL write_pgf_orb_radii("orb", atomic_kind_set, qs_kind_set, subsys_section)
1104 CALL write_pgf_orb_radii("aux", atomic_kind_set, qs_kind_set, subsys_section)
1105 CALL write_pgf_orb_radii("lri", atomic_kind_set, qs_kind_set, subsys_section)
1106 CALL write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
1107 CALL write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1108 CALL write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1109 CALL write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
1110 END IF
1111
1112 ! *** Distribute molecules and atoms using the new data structures ***
1113 CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1114 particle_set=particle_set, &
1115 local_particles=local_particles, &
1116 molecule_kind_set=molecule_kind_set, &
1117 molecule_set=molecule_set, &
1118 local_molecules=local_molecules, &
1119 force_env_section=qs_env%input)
1120
1121 ! *** SCF parameters ***
1122 ALLOCATE (scf_control)
1123 ! set (non)-self consistency
1124 IF (dft_control%qs_control%dftb) THEN
1125 scf_control%non_selfconsistent = .NOT. dft_control%qs_control%dftb_control%self_consistent
1126 END IF
1127 IF (dft_control%qs_control%xtb) THEN
1128 scf_control%non_selfconsistent = (dft_control%qs_control%xtb_control%gfn_type == 0)
1129 END IF
1130 IF (qs_env%harris_method) THEN
1131 scf_control%non_selfconsistent = .true.
1132 END IF
1133 CALL scf_c_create(scf_control)
1134 CALL scf_c_read_parameters(scf_control, dft_section)
1135 ! *** Allocate the data structure for Quickstep energies ***
1136 CALL allocate_qs_energy(energy)
1137
1138 ! check for orthogonal basis
1139 has_unit_metric = .false.
1140 IF (dft_control%qs_control%semi_empirical) THEN
1141 IF (dft_control%qs_control%se_control%orthogonal_basis) has_unit_metric = .true.
1142 END IF
1143 IF (dft_control%qs_control%dftb) THEN
1144 IF (dft_control%qs_control%dftb_control%orthogonal_basis) has_unit_metric = .true.
1145 END IF
1146 CALL set_qs_env(qs_env, has_unit_metric=has_unit_metric)
1147
1148 ! *** Activate the interpolation ***
1149 CALL wfi_create(wf_history, &
1150 interpolation_method_nr= &
1151 dft_control%qs_control%wf_interpolation_method_nr, &
1152 extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
1153 has_unit_metric=has_unit_metric)
1154
1155 ! *** Set the current Quickstep environment ***
1156 CALL set_qs_env(qs_env=qs_env, &
1157 scf_control=scf_control, &
1158 wf_history=wf_history)
1159
1160 CALL qs_subsys_set(subsys, &
1161 cell_ref=cell_ref, &
1162 use_ref_cell=use_ref_cell, &
1163 energy=energy, &
1164 force=force)
1165
1166 CALL get_qs_env(qs_env, ks_env=ks_env)
1167 CALL set_ks_env(ks_env, dft_control=dft_control)
1168
1169 CALL qs_subsys_set(subsys, local_molecules=local_molecules, &
1170 local_particles=local_particles, cell=cell)
1171
1172 CALL distribution_1d_release(local_particles)
1173 CALL distribution_1d_release(local_molecules)
1174 CALL wfi_release(wf_history)
1175
1176 CALL get_qs_env(qs_env=qs_env, &
1177 atomic_kind_set=atomic_kind_set, &
1178 dft_control=dft_control, &
1179 scf_control=scf_control)
1180
1181 ! decide what conditions need mo_derivs
1182 ! right now, this only appears to be OT
1183 IF (dft_control%qs_control%do_ls_scf .OR. &
1184 dft_control%qs_control%do_almo_scf) THEN
1185 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1186 ELSE
1187 IF (scf_control%use_ot) THEN
1188 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.true.)
1189 ELSE
1190 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1191 END IF
1192 END IF
1193
1194 ! XXXXXXX this is backwards XXXXXXXX
1195 dft_control%smear = scf_control%smear%do_smear
1196
1197 ! Periodic efield needs equal occupation and orbital gradients
1198 IF (.NOT. (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb)) THEN
1199 IF (dft_control%apply_period_efield) THEN
1200 CALL get_qs_env(qs_env=qs_env, requires_mo_derivs=orb_gradient)
1201 IF (.NOT. orb_gradient) THEN
1202 CALL cp_abort(__location__, "Periodic Efield needs orbital gradient and direct optimization."// &
1203 " Use the OT optimization method.")
1204 END IF
1205 IF (dft_control%smear) THEN
1206 CALL cp_abort(__location__, "Periodic Efield needs equal occupation numbers."// &
1207 " Smearing option is not possible.")
1208 END IF
1209 END IF
1210 END IF
1211
1212 ! Initialize the GAPW local densities and potentials
1213 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1214 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1215 ! *** Allocate and initialize the set of atomic densities ***
1216 NULLIFY (rho_atom_set)
1217 gapw_control => dft_control%qs_control%gapw_control
1218 CALL init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
1219 CALL set_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
1220 IF (dft_control%qs_control%method_id /= do_method_gapw_xc) THEN
1221 CALL get_qs_env(qs_env=qs_env, local_rho_set=local_rho_set, natom=natom)
1222 ! *** Allocate and initialize the compensation density rho0 ***
1223 CALL init_rho0(local_rho_set, qs_env, gapw_control)
1224 ! *** Allocate and Initialize the local coulomb term ***
1225 CALL init_coulomb_local(qs_env%hartree_local, natom)
1226 END IF
1227 ! NLCC
1228 CALL init_gapw_nlcc(qs_kind_set)
1229 ELSE IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1230 ! allocate local ri environment
1231 ! nothing to do here?
1232 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1233 ! allocate ri environment
1234 ! nothing to do here?
1235 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1236 NULLIFY (se_store_int_env, se_nddo_mpole, se_nonbond_env)
1237 natom = SIZE(particle_set)
1238 se_section => section_vals_get_subs_vals(qs_section, "SE")
1239 se_control => dft_control%qs_control%se_control
1240
1241 ! Make the cutoff radii choice a bit smarter
1242 CALL se_cutoff_compatible(se_control, se_section, cell, output_unit)
1243
1244 SELECT CASE (dft_control%qs_control%method_id)
1245 CASE DEFAULT
1246 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1247 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1248 ! Neighbor lists have to be MAX(interaction range, orbital range)
1249 ! set new kind radius
1250 CALL init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
1251 END SELECT
1252 ! Initialize to zero the max multipole to treat in the EWALD scheme..
1253 se_control%max_multipole = do_multipole_none
1254 ! check for Ewald
1255 IF (se_control%do_ewald .OR. se_control%do_ewald_gks) THEN
1256 ALLOCATE (ewald_env)
1257 CALL ewald_env_create(ewald_env, para_env)
1258 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1259 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1260 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1261 print_section => section_vals_get_subs_vals(qs_env%input, &
1262 "PRINT%GRID_INFORMATION")
1263 CALL read_ewald_section(ewald_env, ewald_section)
1264 ! Create ewald grids
1265 ALLOCATE (ewald_pw)
1266 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, &
1267 print_section=print_section)
1268 ! Initialize ewald grids
1269 CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
1270 ! Setup the nonbond environment (real space part of Ewald)
1271 CALL ewald_env_get(ewald_env, rcut=ewald_rcut)
1272 ! Setup the maximum level of multipoles to be treated in the periodic SE scheme
1273 IF (se_control%do_ewald) THEN
1274 CALL ewald_env_get(ewald_env, max_multipole=se_control%max_multipole)
1275 END IF
1276 CALL section_vals_val_get(se_section, "NEIGHBOR_LISTS%VERLET_SKIN", &
1277 r_val=verlet_skin)
1278 ALLOCATE (se_nonbond_env)
1279 CALL fist_nonbond_env_create(se_nonbond_env, atomic_kind_set, do_nonbonded=.true., &
1280 do_electrostatics=.true., verlet_skin=verlet_skin, ewald_rcut=ewald_rcut, &
1281 ei_scale14=0.0_dp, vdw_scale14=0.0_dp, shift_cutoff=.false.)
1282 ! Create and Setup NDDO multipole environment
1283 CALL nddo_mpole_setup(se_nddo_mpole, natom)
1284 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw, &
1285 se_nonbond_env=se_nonbond_env, se_nddo_mpole=se_nddo_mpole)
1286 ! Handle the residual integral part 1/R^3
1287 CALL semi_empirical_expns3_setup(qs_kind_set, se_control, &
1288 dft_control%qs_control%method_id)
1289 END IF
1290 ! Taper function
1291 CALL se_taper_create(se_taper, se_control%integral_screening, se_control%do_ewald, &
1292 se_control%taper_cou, se_control%range_cou, &
1293 se_control%taper_exc, se_control%range_exc, &
1294 se_control%taper_scr, se_control%range_scr, &
1295 se_control%taper_lrc, se_control%range_lrc)
1296 CALL set_qs_env(qs_env, se_taper=se_taper)
1297 ! Store integral environment
1298 CALL semi_empirical_si_create(se_store_int_env, se_section)
1299 CALL set_qs_env(qs_env, se_store_int_env=se_store_int_env)
1300 END IF
1301
1302 ! Initialize possible dispersion parameters
1303 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1304 dft_control%qs_control%method_id == do_method_gapw .OR. &
1305 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1306 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1307 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1308 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1309 ALLOCATE (dispersion_env)
1310 NULLIFY (xc_section)
1311 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1312 CALL qs_dispersion_env_set(dispersion_env, xc_section)
1313 IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
1314 NULLIFY (pp_section)
1315 pp_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%PAIR_POTENTIAL")
1316 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
1317 ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
1318 NULLIFY (nl_section)
1319 nl_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%NON_LOCAL")
1320 CALL qs_dispersion_nonloc_init(dispersion_env, para_env)
1321 END IF
1322 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1323 ELSE IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1324 ALLOCATE (dispersion_env)
1325 ! set general defaults
1326 dispersion_env%doabc = .false.
1327 dispersion_env%c9cnst = .false.
1328 dispersion_env%lrc = .false.
1329 dispersion_env%srb = .false.
1330 dispersion_env%verbose = .false.
1331 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1332 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1333 dispersion_env%d3_exclude_pair)
1334 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1335 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1336 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1337 IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3) THEN
1338 dispersion_env%type = xc_vdw_fun_pairpot
1339 dispersion_env%pp_type = vdw_pairpot_dftd3
1340 dispersion_env%eps_cn = dftb_control%epscn
1341 dispersion_env%s6 = dftb_control%sd3(1)
1342 dispersion_env%sr6 = dftb_control%sd3(2)
1343 dispersion_env%s8 = dftb_control%sd3(3)
1344 dispersion_env%domol = .false.
1345 dispersion_env%kgc8 = 0._dp
1346 dispersion_env%rc_disp = dftb_control%rcdisp
1347 dispersion_env%exp_pre = 0._dp
1348 dispersion_env%scaling = 0._dp
1349 dispersion_env%nd3_exclude_pair = 0
1350 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1351 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1352 ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3bj) THEN
1353 dispersion_env%type = xc_vdw_fun_pairpot
1354 dispersion_env%pp_type = vdw_pairpot_dftd3bj
1355 dispersion_env%eps_cn = dftb_control%epscn
1356 dispersion_env%s6 = dftb_control%sd3bj(1)
1357 dispersion_env%a1 = dftb_control%sd3bj(2)
1358 dispersion_env%s8 = dftb_control%sd3bj(3)
1359 dispersion_env%a2 = dftb_control%sd3bj(4)
1360 dispersion_env%domol = .false.
1361 dispersion_env%kgc8 = 0._dp
1362 dispersion_env%rc_disp = dftb_control%rcdisp
1363 dispersion_env%exp_pre = 0._dp
1364 dispersion_env%scaling = 0._dp
1365 dispersion_env%nd3_exclude_pair = 0
1366 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1367 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1368 ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d2) THEN
1369 dispersion_env%type = xc_vdw_fun_pairpot
1370 dispersion_env%pp_type = vdw_pairpot_dftd2
1371 dispersion_env%exp_pre = dftb_control%exp_pre
1372 dispersion_env%scaling = dftb_control%scaling
1373 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1374 dispersion_env%rc_disp = dftb_control%rcdisp
1375 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1376 ELSE
1377 dispersion_env%type = xc_vdw_fun_none
1378 END IF
1379 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1380 ELSE IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1381 ALLOCATE (dispersion_env)
1382 ! set general defaults
1383 dispersion_env%doabc = .false.
1384 dispersion_env%c9cnst = .false.
1385 dispersion_env%lrc = .false.
1386 dispersion_env%srb = .false.
1387 dispersion_env%verbose = .false.
1388 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, &
1389 dispersion_env%r0ab, dispersion_env%rcov, &
1390 dispersion_env%r2r4, dispersion_env%cn, &
1391 dispersion_env%cnkind, dispersion_env%cnlist, &
1392 dispersion_env%d3_exclude_pair)
1393 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1394 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1395 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1396 dispersion_env%type = xc_vdw_fun_pairpot
1397 dispersion_env%eps_cn = xtb_control%epscn
1398 dispersion_env%s6 = xtb_control%s6
1399 dispersion_env%s8 = xtb_control%s8
1400 dispersion_env%a1 = xtb_control%a1
1401 dispersion_env%a2 = xtb_control%a2
1402 dispersion_env%domol = .false.
1403 dispersion_env%kgc8 = 0._dp
1404 dispersion_env%rc_disp = xtb_control%rcdisp
1405 dispersion_env%rc_d4 = xtb_control%rcdisp
1406 dispersion_env%exp_pre = 0._dp
1407 dispersion_env%scaling = 0._dp
1408 dispersion_env%nd3_exclude_pair = 0
1409 dispersion_env%parameter_file_name = xtb_control%dispersion_parameter_file
1410 !
1411 SELECT CASE (xtb_control%vdw_type)
1412 CASE (xtb_vdw_type_none, xtb_vdw_type_d3)
1413 dispersion_env%pp_type = vdw_pairpot_dftd3bj
1414 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1415 IF (xtb_control%vdw_type == xtb_vdw_type_none) dispersion_env%type = xc_vdw_fun_none
1416 CASE (xtb_vdw_type_d4)
1417 dispersion_env%pp_type = vdw_pairpot_dftd4
1418 dispersion_env%ref_functional = "none"
1419 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, &
1420 dispersion_env, para_env=para_env)
1421 dispersion_env%cnfun = 2
1422 CASE DEFAULT
1423 cpabort("vdw type")
1424 END SELECT
1425 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1426 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1427 ALLOCATE (dispersion_env)
1428 ! set general defaults
1429 dispersion_env%doabc = .false.
1430 dispersion_env%c9cnst = .false.
1431 dispersion_env%lrc = .false.
1432 dispersion_env%srb = .false.
1433 dispersion_env%verbose = .false.
1434 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1435 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1436 dispersion_env%d3_exclude_pair)
1437 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1438 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1439 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1440 IF (se_control%dispersion) THEN
1441 dispersion_env%type = xc_vdw_fun_pairpot
1442 dispersion_env%pp_type = vdw_pairpot_dftd3
1443 dispersion_env%eps_cn = se_control%epscn
1444 dispersion_env%s6 = se_control%sd3(1)
1445 dispersion_env%sr6 = se_control%sd3(2)
1446 dispersion_env%s8 = se_control%sd3(3)
1447 dispersion_env%domol = .false.
1448 dispersion_env%kgc8 = 0._dp
1449 dispersion_env%rc_disp = se_control%rcdisp
1450 dispersion_env%exp_pre = 0._dp
1451 dispersion_env%scaling = 0._dp
1452 dispersion_env%nd3_exclude_pair = 0
1453 dispersion_env%parameter_file_name = se_control%dispersion_parameter_file
1454 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1455 ELSE
1456 dispersion_env%type = xc_vdw_fun_none
1457 END IF
1458 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1459 END IF
1460
1461 ! Initialize possible geomertical counterpoise correction potential
1462 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1463 dft_control%qs_control%method_id == do_method_gapw .OR. &
1464 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1465 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1466 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1467 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1468 ALLOCATE (gcp_env)
1469 NULLIFY (xc_section)
1470 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1471 CALL qs_gcp_env_set(gcp_env, xc_section)
1472 CALL qs_gcp_init(qs_env, gcp_env)
1473 CALL set_qs_env(qs_env, gcp_env=gcp_env)
1474 END IF
1475
1476 ! *** Allocate the MO data types ***
1477 CALL get_qs_kind_set(qs_kind_set, nsgf=n_ao, nelectron=nelectron)
1478
1479 ! the total number of electrons
1480 nelectron = nelectron - dft_control%charge
1481
1482 IF (dft_control%multiplicity == 0) THEN
1483 IF (modulo(nelectron, 2) == 0) THEN
1484 dft_control%multiplicity = 1
1485 ELSE
1486 dft_control%multiplicity = 2
1487 END IF
1488 END IF
1489
1490 multiplicity = dft_control%multiplicity
1491
1492 IF ((dft_control%nspins < 1) .OR. (dft_control%nspins > 2)) THEN
1493 cpabort("nspins should be 1 or 2 for the time being ...")
1494 END IF
1495
1496 IF ((modulo(nelectron, 2) /= 0) .AND. (dft_control%nspins == 1)) THEN
1497 IF (.NOT. dft_control%qs_control%ofgpw .AND. .NOT. dft_control%smear) THEN
1498 cpabort("Use the LSD option for an odd number of electrons")
1499 END IF
1500 END IF
1501
1502 ! The transition potential method to calculate XAS needs LSD
1503 IF (dft_control%do_xas_calculation) THEN
1504 IF (dft_control%nspins == 1) THEN
1505 cpabort("Use the LSD option for XAS with transition potential")
1506 END IF
1507 END IF
1508
1509 ! assigning the number of states per spin initial version, not yet very
1510 ! general. Should work for an even number of electrons and a single
1511 ! additional electron this set of options that requires full matrices,
1512 ! however, makes things a bit ugly right now.... we try to make a
1513 ! distinction between the number of electrons per spin and the number of
1514 ! MOs per spin this should allow the use of fractional occupations later
1515 ! on
1516 IF (dft_control%qs_control%ofgpw) THEN
1517
1518 IF (dft_control%nspins == 1) THEN
1519 maxocc = nelectron
1520 nelectron_spin(1) = nelectron
1521 nelectron_spin(2) = 0
1522 n_mo(1) = 1
1523 n_mo(2) = 0
1524 ELSE
1525 IF (modulo(nelectron + multiplicity - 1, 2) /= 0) THEN
1526 cpabort("LSD: try to use a different multiplicity")
1527 END IF
1528 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1529 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1530 IF (nelectron_spin(1) < 0) THEN
1531 cpabort("LSD: too few electrons for this multiplicity")
1532 END IF
1533 maxocc = maxval(nelectron_spin)
1534 n_mo(1) = min(nelectron_spin(1), 1)
1535 n_mo(2) = min(nelectron_spin(2), 1)
1536 END IF
1537
1538 ELSE
1539
1540 IF (dft_control%nspins == 1) THEN
1541 maxocc = 2.0_dp
1542 nelectron_spin(1) = nelectron
1543 nelectron_spin(2) = 0
1544 IF (modulo(nelectron, 2) == 0) THEN
1545 n_mo(1) = nelectron/2
1546 ELSE
1547 n_mo(1) = int(nelectron/2._dp) + 1
1548 END IF
1549 n_mo(2) = 0
1550 ELSE
1551 maxocc = 1.0_dp
1552
1553 ! The simplist spin distribution is written here. Special cases will
1554 ! need additional user input
1555 IF (modulo(nelectron + multiplicity - 1, 2) /= 0) THEN
1556 cpabort("LSD: try to use a different multiplicity")
1557 END IF
1558
1559 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1560 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1561
1562 IF (nelectron_spin(2) < 0) THEN
1563 cpabort("LSD: too few electrons for this multiplicity")
1564 END IF
1565
1566 n_mo(1) = nelectron_spin(1)
1567 n_mo(2) = nelectron_spin(2)
1568
1569 END IF
1570
1571 END IF
1572
1573 ! Read the total_zeff_corr here [SGh]
1574 CALL get_qs_kind_set(qs_kind_set, total_zeff_corr=total_zeff_corr)
1575 ! store it in qs_env
1576 qs_env%total_zeff_corr = total_zeff_corr
1577
1578 ! store the number of electrons once an for all
1579 CALL qs_subsys_set(subsys, &
1580 nelectron_total=nelectron, &
1581 nelectron_spin=nelectron_spin)
1582
1583 ! Check and set number of added (unoccupied) MOs
1584 IF (dft_control%nspins == 2) THEN
1585 IF (scf_control%added_mos(2) < 0) THEN
1586 n_mo_add = n_ao - n_mo(2) ! use all available MOs
1587 ELSEIF (scf_control%added_mos(2) > 0) THEN
1588 n_mo_add = scf_control%added_mos(2)
1589 ELSE
1590 n_mo_add = scf_control%added_mos(1)
1591 END IF
1592 IF (n_mo_add > n_ao - n_mo(2)) THEN
1593 cpwarn("More ADDED_MOs requested for beta spin than available.")
1594 END IF
1595 scf_control%added_mos(2) = min(n_mo_add, n_ao - n_mo(2))
1596 n_mo(2) = n_mo(2) + scf_control%added_mos(2)
1597 END IF
1598
1599 ! proceed alpha orbitals after the beta orbitals; this is essential to avoid
1600 ! reduction in the number of available unoccupied molecular orbitals.
1601 ! E.g. n_ao = 10, nelectrons = 10, multiplicity = 3 implies n_mo(1) = 6, n_mo(2) = 4;
1602 ! added_mos(1:2) = (6,undef) should increase the number of molecular orbitals as
1603 ! n_mo(1) = min(n_ao, n_mo(1) + added_mos(1)) = 10, n_mo(2) = 10.
1604 ! However, if we try to proceed alpha orbitals first, this leads us n_mo(1:2) = (10,8)
1605 ! due to the following assignment instruction above:
1606 ! IF (scf_control%added_mos(2) > 0) THEN ... ELSE; n_mo_add = scf_control%added_mos(1); END IF
1607 IF (scf_control%added_mos(1) < 0) THEN
1608 scf_control%added_mos(1) = n_ao - n_mo(1) ! use all available MOs
1609 ELSEIF (scf_control%added_mos(1) > n_ao - n_mo(1)) THEN
1610 CALL cp_warn(__location__, &
1611 "More added MOs requested than available. "// &
1612 "The full set of unoccupied MOs will be used. "// &
1613 "Use 'ADDED_MOS -1' to always use all available MOs "// &
1614 "and to get rid of this warning.")
1615 END IF
1616 scf_control%added_mos(1) = min(scf_control%added_mos(1), n_ao - n_mo(1))
1617 n_mo(1) = n_mo(1) + scf_control%added_mos(1)
1618
1619 IF (dft_control%nspins == 2) THEN
1620 IF (n_mo(2) > n_mo(1)) &
1621 CALL cp_warn(__location__, &
1622 "More beta than alpha MOs requested. "// &
1623 "The number of beta MOs will be reduced to the number alpha MOs.")
1624 n_mo(2) = min(n_mo(1), n_mo(2))
1625 cpassert(n_mo(1) >= nelectron_spin(1))
1626 cpassert(n_mo(2) >= nelectron_spin(2))
1627 END IF
1628
1629 ! kpoints
1630 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
1631 IF (do_kpoints .AND. dft_control%nspins == 2) THEN
1632 ! we need equal number of calculated states
1633 IF (n_mo(2) /= n_mo(1)) &
1634 CALL cp_warn(__location__, &
1635 "Kpoints: Different number of MOs requested. "// &
1636 "The number of beta MOs will be set to the number alpha MOs.")
1637 n_mo(2) = n_mo(1)
1638 cpassert(n_mo(1) >= nelectron_spin(1))
1639 cpassert(n_mo(2) >= nelectron_spin(2))
1640 END IF
1641
1642 ! Compatibility checks for smearing
1643 IF (scf_control%smear%do_smear) THEN
1644 IF (scf_control%added_mos(1) == 0) THEN
1645 cpabort("Extra MOs (ADDED_MOS) are required for smearing")
1646 END IF
1647 END IF
1648
1649 ! *** Some options require that all MOs are computed ... ***
1650 IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, &
1651 "PRINT%MO/CARTESIAN"), &
1652 cp_p_file) .OR. &
1653 (scf_control%level_shift /= 0.0_dp) .OR. &
1654 (scf_control%diagonalization%eps_jacobi /= 0.0_dp) .OR. &
1655 (dft_control%roks .AND. (.NOT. scf_control%use_ot))) THEN
1656 n_mo(:) = n_ao
1657 END IF
1658
1659 ! Compatibility checks for ROKS
1660 IF (dft_control%roks .AND. (.NOT. scf_control%use_ot)) THEN
1661 IF (scf_control%roks_scheme == general_roks) THEN
1662 cpwarn("General ROKS scheme is not yet tested!")
1663 END IF
1664 IF (scf_control%smear%do_smear) THEN
1665 CALL cp_abort(__location__, &
1666 "The options ROKS and SMEAR are not compatible. "// &
1667 "Try UKS instead of ROKS")
1668 END IF
1669 END IF
1670 IF (dft_control%low_spin_roks) THEN
1671 SELECT CASE (dft_control%qs_control%method_id)
1672 CASE DEFAULT
1673 CASE (do_method_xtb, do_method_dftb)
1674 CALL cp_abort(__location__, &
1675 "xTB/DFTB methods are not compatible with low spin ROKS.")
1676 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1677 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1678 CALL cp_abort(__location__, &
1679 "SE methods are not compatible with low spin ROKS.")
1680 END SELECT
1681 END IF
1682
1683 ! in principle the restricted calculation could be performed
1684 ! using just one set of MOs and special casing most of the code
1685 ! right now we'll just take care of what is effectively an additional constraint
1686 ! at as few places as possible, just duplicating the beta orbitals
1687 IF (dft_control%restricted .AND. (output_unit > 0)) THEN
1688 ! it is really not yet tested till the end ! Joost
1689 WRITE (output_unit, *) ""
1690 WRITE (output_unit, *) " **************************************"
1691 WRITE (output_unit, *) " restricted calculation cutting corners"
1692 WRITE (output_unit, *) " experimental feature, check code "
1693 WRITE (output_unit, *) " **************************************"
1694 END IF
1695
1696 ! no point in allocating these things here ?
1697 IF (dft_control%qs_control%do_ls_scf) THEN
1698 NULLIFY (mos)
1699 ELSE
1700 ALLOCATE (mos(dft_control%nspins))
1701 DO ispin = 1, dft_control%nspins
1702 CALL allocate_mo_set(mo_set=mos(ispin), &
1703 nao=n_ao, &
1704 nmo=n_mo(ispin), &
1705 nelectron=nelectron_spin(ispin), &
1706 n_el_f=real(nelectron_spin(ispin), dp), &
1707 maxocc=maxocc, &
1708 flexible_electron_count=dft_control%relax_multiplicity)
1709 END DO
1710 END IF
1711
1712 CALL set_qs_env(qs_env, mos=mos)
1713
1714 ! allocate mos when switch_surf_dip is triggered [SGh]
1715 IF (dft_control%switch_surf_dip) THEN
1716 ALLOCATE (mos_last_converged(dft_control%nspins))
1717 DO ispin = 1, dft_control%nspins
1718 CALL allocate_mo_set(mo_set=mos_last_converged(ispin), &
1719 nao=n_ao, &
1720 nmo=n_mo(ispin), &
1721 nelectron=nelectron_spin(ispin), &
1722 n_el_f=real(nelectron_spin(ispin), dp), &
1723 maxocc=maxocc, &
1724 flexible_electron_count=dft_control%relax_multiplicity)
1725 END DO
1726 CALL set_qs_env(qs_env, mos_last_converged=mos_last_converged)
1727 END IF
1728
1729 IF (.NOT. be_silent) THEN
1730 ! Print the DFT control parameters
1731 CALL write_dft_control(dft_control, dft_section)
1732
1733 ! Print the vdW control parameters
1734 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1735 dft_control%qs_control%method_id == do_method_gapw .OR. &
1736 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1737 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1738 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1739 dft_control%qs_control%method_id == do_method_dftb .OR. &
1740 dft_control%qs_control%method_id == do_method_xtb .OR. &
1741 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1742 CALL get_qs_env(qs_env, dispersion_env=dispersion_env)
1743 CALL qs_write_dispersion(qs_env, dispersion_env)
1744 END IF
1745
1746 ! Print the Quickstep control parameters
1747 CALL write_qs_control(dft_control%qs_control, dft_section)
1748
1749 ! Print the ADMM control parameters
1750 IF (dft_control%do_admm) THEN
1751 CALL write_admm_control(dft_control%admm_control, dft_section)
1752 END IF
1753
1754 ! Print XES/XAS control parameters
1755 IF (dft_control%do_xas_calculation) THEN
1756 CALL cite_reference(iannuzzi2007)
1757 !CALL write_xas_control(dft_control%xas_control,dft_section)
1758 END IF
1759
1760 ! Print the unnormalized basis set information (input data)
1761 CALL write_gto_basis_sets(qs_kind_set, subsys_section)
1762
1763 ! Print the atomic kind set
1764 CALL write_qs_kind_set(qs_kind_set, subsys_section)
1765
1766 ! Print the molecule kind set
1767 CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
1768
1769 ! Print the total number of kinds, atoms, basis functions etc.
1770 CALL write_total_numbers(qs_kind_set, particle_set, qs_env%input)
1771
1772 ! Print the atomic coordinates
1773 CALL write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label="QUICKSTEP")
1774
1775 ! Print the interatomic distances
1776 CALL write_particle_distances(particle_set, cell, subsys_section)
1777
1778 ! Print the requested structure data
1779 CALL write_structure_data(particle_set, cell, subsys_section)
1780
1781 ! Print symmetry information
1782 CALL write_symmetry(particle_set, cell, subsys_section)
1783
1784 ! Print the SCF parameters
1785 IF ((.NOT. dft_control%qs_control%do_ls_scf) .AND. &
1786 (.NOT. dft_control%qs_control%do_almo_scf)) THEN
1787 CALL scf_c_write_parameters(scf_control, dft_section)
1788 END IF
1789 END IF
1790
1791 ! Sets up pw_env, qs_charges, mpools ...
1792 CALL qs_env_setup(qs_env)
1793
1794 ! Allocate and initialise rho0 soft on the global grid
1795 IF (dft_control%qs_control%method_id == do_method_gapw) THEN
1796 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole)
1797 CALL rho0_s_grid_create(pw_env, rho0_mpole)
1798 END IF
1799
1800 IF (output_unit > 0) CALL m_flush(output_unit)
1801 CALL timestop(handle)
1802
1803 END SUBROUTINE qs_init_subsys
1804
1805! **************************************************************************************************
1806!> \brief Write the total number of kinds, atoms, etc. to the logical unit
1807!> number lunit.
1808!> \param qs_kind_set ...
1809!> \param particle_set ...
1810!> \param force_env_section ...
1811!> \author Creation (06.10.2000)
1812! **************************************************************************************************
1813 SUBROUTINE write_total_numbers(qs_kind_set, particle_set, force_env_section)
1814
1815 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1816 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1817 TYPE(section_vals_type), POINTER :: force_env_section
1818
1819 INTEGER :: maxlgto, maxlppl, maxlppnl, natom, ncgf, &
1820 nkind, npgf, nset, nsgf, nshell, &
1821 output_unit
1822 TYPE(cp_logger_type), POINTER :: logger
1823
1824 NULLIFY (logger)
1825 logger => cp_get_default_logger()
1826 output_unit = cp_print_key_unit_nr(logger, force_env_section, "PRINT%TOTAL_NUMBERS", &
1827 extension=".Log")
1828
1829 IF (output_unit > 0) THEN
1830 natom = SIZE(particle_set)
1831 nkind = SIZE(qs_kind_set)
1832
1833 CALL get_qs_kind_set(qs_kind_set, &
1834 maxlgto=maxlgto, &
1835 ncgf=ncgf, &
1836 npgf=npgf, &
1837 nset=nset, &
1838 nsgf=nsgf, &
1839 nshell=nshell, &
1840 maxlppl=maxlppl, &
1841 maxlppnl=maxlppnl)
1842
1843 WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
1844 "TOTAL NUMBERS AND MAXIMUM NUMBERS"
1845
1846 IF (nset + npgf + ncgf > 0) THEN
1847 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
1848 "Total number of", &
1849 "- Atomic kinds: ", nkind, &
1850 "- Atoms: ", natom, &
1851 "- Shell sets: ", nset, &
1852 "- Shells: ", nshell, &
1853 "- Primitive Cartesian functions: ", npgf, &
1854 "- Cartesian basis functions: ", ncgf, &
1855 "- Spherical basis functions: ", nsgf
1856 ELSE IF (nshell + nsgf > 0) THEN
1857 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
1858 "Total number of", &
1859 "- Atomic kinds: ", nkind, &
1860 "- Atoms: ", natom, &
1861 "- Shells: ", nshell, &
1862 "- Spherical basis functions: ", nsgf
1863 ELSE
1864 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
1865 "Total number of", &
1866 "- Atomic kinds: ", nkind, &
1867 "- Atoms: ", natom
1868 END IF
1869
1870 IF ((maxlppl > -1) .AND. (maxlppnl > -1)) THEN
1871 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
1872 "Maximum angular momentum of the", &
1873 "- Orbital basis functions: ", maxlgto, &
1874 "- Local part of the GTH pseudopotential: ", maxlppl, &
1875 "- Non-local part of the GTH pseudopotential: ", maxlppnl
1876 ELSEIF (maxlppl > -1) THEN
1877 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
1878 "Maximum angular momentum of the", &
1879 "- Orbital basis functions: ", maxlgto, &
1880 "- Local part of the GTH pseudopotential: ", maxlppl
1881 ELSE
1882 WRITE (unit=output_unit, fmt="(/,T3,A,T75,I6)") &
1883 "Maximum angular momentum of the orbital basis functions: ", maxlgto
1884 END IF
1885
1886 ! LRI_AUX BASIS
1887 CALL get_qs_kind_set(qs_kind_set, &
1888 maxlgto=maxlgto, &
1889 ncgf=ncgf, &
1890 npgf=npgf, &
1891 nset=nset, &
1892 nsgf=nsgf, &
1893 nshell=nshell, &
1894 basis_type="LRI_AUX")
1895 IF (nset + npgf + ncgf > 0) THEN
1896 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
1897 "LRI_AUX Basis: ", &
1898 "Total number of", &
1899 "- Shell sets: ", nset, &
1900 "- Shells: ", nshell, &
1901 "- Primitive Cartesian functions: ", npgf, &
1902 "- Cartesian basis functions: ", ncgf, &
1903 "- Spherical basis functions: ", nsgf
1904 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
1905 " Maximum angular momentum ", maxlgto
1906 END IF
1907
1908 ! RI_HXC BASIS
1909 CALL get_qs_kind_set(qs_kind_set, &
1910 maxlgto=maxlgto, &
1911 ncgf=ncgf, &
1912 npgf=npgf, &
1913 nset=nset, &
1914 nsgf=nsgf, &
1915 nshell=nshell, &
1916 basis_type="RI_HXC")
1917 IF (nset + npgf + ncgf > 0) THEN
1918 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
1919 "RI_HXC Basis: ", &
1920 "Total number of", &
1921 "- Shell sets: ", nset, &
1922 "- Shells: ", nshell, &
1923 "- Primitive Cartesian functions: ", npgf, &
1924 "- Cartesian basis functions: ", ncgf, &
1925 "- Spherical basis functions: ", nsgf
1926 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
1927 " Maximum angular momentum ", maxlgto
1928 END IF
1929
1930 ! AUX_FIT BASIS
1931 CALL get_qs_kind_set(qs_kind_set, &
1932 maxlgto=maxlgto, &
1933 ncgf=ncgf, &
1934 npgf=npgf, &
1935 nset=nset, &
1936 nsgf=nsgf, &
1937 nshell=nshell, &
1938 basis_type="AUX_FIT")
1939 IF (nset + npgf + ncgf > 0) THEN
1940 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
1941 "AUX_FIT ADMM-Basis: ", &
1942 "Total number of", &
1943 "- Shell sets: ", nset, &
1944 "- Shells: ", nshell, &
1945 "- Primitive Cartesian functions: ", npgf, &
1946 "- Cartesian basis functions: ", ncgf, &
1947 "- Spherical basis functions: ", nsgf
1948 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
1949 " Maximum angular momentum ", maxlgto
1950 END IF
1951
1952 END IF
1953 CALL cp_print_key_finished_output(output_unit, logger, force_env_section, &
1954 "PRINT%TOTAL_NUMBERS")
1955
1956 END SUBROUTINE write_total_numbers
1957
1958END MODULE qs_environment
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:120
external_potential_types::get_potential
Definition external_potential_types.F:276
external_potential_types::init_potential
Definition external_potential_types.F:284
external_potential_types::set_potential
Definition external_potential_types.F:296
almo_scf_env_methods
almo_scf_env methods
Definition almo_scf_env_methods.F:14
almo_scf_env_methods::almo_scf_env_create
subroutine, public almo_scf_env_create(qs_env)
Creation and basic initialization of the almo environment.
Definition almo_scf_env_methods.F:52
atom_kind_orbitals
calculate the orbitals for a given atomic kind type
Definition atom_kind_orbitals.F:11
atom_kind_orbitals::calculate_atomic_relkin
subroutine, public calculate_atomic_relkin(atomic_kind, qs_kind, rel_control, rtmat)
...
Definition atom_kind_orbitals.F:766
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
auto_basis
Automatic generation of auxiliary basis sets of different kind.
Definition auto_basis.F:15
auto_basis::create_lri_aux_basis_set
subroutine, public create_lri_aux_basis_set(lri_aux_basis_set, qs_kind, basis_cntrl, exact_1c_terms, tda_kernel)
Create a LRI_AUX basis set using some heuristics.
Definition auto_basis.F:224
auto_basis::create_ri_aux_basis_set
subroutine, public create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, basis_cntrl, basis_type, basis_sort)
Create a RI_AUX basis set using some heuristics.
Definition auto_basis.F:57
basis_set_container_types
Definition basis_set_container_types.F:13
basis_set_container_types::add_basis_set_to_container
subroutine, public add_basis_set_to_container(container, basis_set, basis_set_type)
...
Definition basis_set_container_types.F:152
basis_set_types
Definition basis_set_types.F:15
basis_set_types::basis_sort_zet
integer, parameter, public basis_sort_zet
Definition basis_set_types.F:66
basis_set_types::deallocate_gto_basis_set
subroutine, public deallocate_gto_basis_set(gto_basis_set)
...
Definition basis_set_types.F:169
basis_set_types::create_primitive_basis_set
subroutine, public create_primitive_basis_set(basis_set, pbasis, lmax)
...
Definition basis_set_types.F:285
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::cp2kqs2020
integer, save, public cp2kqs2020
Definition bibliography.F:36
bibliography::iannuzzi2007
integer, save, public iannuzzi2007
Definition bibliography.F:36
bibliography::iannuzzi2006
integer, save, public iannuzzi2006
Definition bibliography.F:36
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_blacs_env::cp_blacs_env_release
subroutine, public cp_blacs_env_release(blacs_env)
releases the given blacs_env
Definition cp_blacs_env.F:274
cp_blacs_env::cp_blacs_env_create
subroutine, public cp_blacs_env_create(blacs_env, para_env, blacs_grid_layout, blacs_repeatable, row_major, grid_2d)
allocates and initializes a type that represent a blacs context
Definition cp_blacs_env.F:123
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_control_utils
Utilities to set up the control types.
Definition cp_control_utils.F:11
cp_control_utils::write_qs_control
subroutine, public write_qs_control(qs_control, dft_section)
Purpose: Write the QS control parameters to the output unit.
Definition cp_control_utils.F:2272
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:1602
cp_control_utils::read_dft_control
subroutine, public read_dft_control(dft_control, dft_section)
...
Definition cp_control_utils.F:107
cp_control_utils::read_qs_section
subroutine, public read_qs_section(qs_control, qs_section)
...
Definition cp_control_utils.F:795
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:2089
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:1829
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:2517
cp_control_utils::read_mgrid_section
subroutine, public read_mgrid_section(qs_control, dft_section)
...
Definition cp_control_utils.F:705
cp_ddapc_types
contains information regarding the decoupling/recoupling method of Bloechl
Definition cp_ddapc_types.F:12
cp_ddapc_types::cp_ddapc_ewald_create
subroutine, public cp_ddapc_ewald_create(cp_ddapc_ewald, qmmm_decoupl, qm_cell, force_env_section, subsys_section, para_env)
...
Definition cp_ddapc_types.F:221
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
cp_subsys_types
types that represent a subsys, i.e. a part of the system
Definition cp_subsys_types.F:16
cp_symmetry
Work with symmetry.
Definition cp_symmetry.F:13
cp_symmetry::write_symmetry
subroutine, public write_symmetry(particle_set, cell, input_section)
Write symmetry information to output.
Definition cp_symmetry.F:61
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
distribution_1d_types::distribution_1d_release
subroutine, public distribution_1d_release(distribution_1d)
releases the given distribution_1d
Definition distribution_1d_types.F:149
distribution_methods
Distribution methods for atoms, particles, or molecules.
Definition distribution_methods.F:15
distribution_methods::distribute_molecules_1d
subroutine, public distribute_molecules_1d(atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, force_env_section, prev_molecule_kind_set, prev_local_molecules)
Distribute molecules and particles.
Definition distribution_methods.F:108
ec_env_types
Types needed for a for a Energy Correction.
Definition ec_env_types.F:14
ec_environment
Energy correction environment setup and handling.
Definition ec_environment.F:14
ec_environment::ec_write_input
subroutine, public ec_write_input(ec_env)
Print out the energy correction input section.
Definition ec_environment.F:493
ec_environment::ec_env_create
subroutine, public ec_env_create(qs_env, ec_env, dft_section, ec_section)
Allocates and intitializes ec_env.
Definition ec_environment.F:88
et_coupling_types
Definition and initialisation of the et_coupling data type.
Definition et_coupling_types.F:12
et_coupling_types::et_coupling_create
subroutine, public et_coupling_create(et_coupling)
...
Definition et_coupling_types.F:56
ewald_environment_types
Definition ewald_environment_types.F:14
ewald_environment_types::ewald_env_set
subroutine, public ewald_env_set(ewald_env, ewald_type, alpha, epsilon, eps_pol, gmax, ns_max, precs, o_spline, para_env, poisson_section, interaction_cutoffs, cell_hmat)
Purpose: Set the EWALD environment.
Definition ewald_environment_types.F:181
ewald_environment_types::ewald_env_create
subroutine, public ewald_env_create(ewald_env, para_env)
allocates and intitializes a ewald_env
Definition ewald_environment_types.F:222
ewald_environment_types::read_ewald_section
subroutine, public read_ewald_section(ewald_env, ewald_section)
Purpose: read the EWALD section.
Definition ewald_environment_types.F:256
ewald_environment_types::read_ewald_section_tb
subroutine, public read_ewald_section_tb(ewald_env, ewald_section, hmat, silent, pset)
Purpose: read the EWALD section for TB methods.
Definition ewald_environment_types.F:389
ewald_environment_types::ewald_env_get
subroutine, public ewald_env_get(ewald_env, ewald_type, alpha, eps_pol, epsilon, gmax, ns_max, o_spline, group, para_env, poisson_section, precs, rcut, do_multipoles, max_multipole, do_ipol, max_ipol_iter, interaction_cutoffs, cell_hmat)
Purpose: Get the EWALD environment.
Definition ewald_environment_types.F:124
ewald_pw_methods
pw_methods
Definition ewald_pw_methods.F:12
ewald_pw_methods::ewald_pw_grid_update
subroutine, public ewald_pw_grid_update(ewald_pw, ewald_env, cell_hmat)
Rescales pw_grids for given box, if necessary.
Definition ewald_pw_methods.F:62
ewald_pw_types
pw_types
Definition ewald_pw_types.F:12
ewald_pw_types::ewald_pw_create
subroutine, public ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section)
creates the structure ewald_pw_type
Definition ewald_pw_types.F:83
exstates_types
Types for excited states potential energies.
Definition exstates_types.F:14
exstates_types::exstate_create
subroutine, public exstate_create(ex_env, excited_state, dft_section)
Allocates and intitializes exstate_env.
Definition exstates_types.F:191
external_potential_types
Definition of the atomic potential types.
Definition external_potential_types.F:14
fist_nonbond_env_types
Definition fist_nonbond_env_types.F:13
fist_nonbond_env_types::fist_nonbond_env_create
subroutine, public fist_nonbond_env_create(fist_nonbond_env, atomic_kind_set, potparm14, potparm, do_nonbonded, do_electrostatics, verlet_skin, ewald_rcut, ei_scale14, vdw_scale14, shift_cutoff)
allocates and intitializes a fist_nonbond_env
Definition fist_nonbond_env_types.F:333
gamma
Calculation of the incomplete Gamma function F_n(t) for multi-center integrals over Cartesian Gaussia...
Definition gamma.F:15
gamma::init_md_ftable
subroutine, public init_md_ftable(nmax)
Initialize a table of F_n(t) values in the range 0 <= t <= 12 with a stepsize of 0....
Definition gamma.F:540
global_types
Define type storing the global information of a run. Keep the amount of stored data small....
Definition global_types.F:21
hartree_local_methods
Definition hartree_local_methods.F:8
hartree_local_methods::init_coulomb_local
subroutine, public init_coulomb_local(hartree_local, natom)
...
Definition hartree_local_methods.F:68
header::dftb_header
subroutine, public dftb_header(iw)
...
Definition header.F:193
header::qs_header
subroutine, public qs_header(iw)
...
Definition header.F:274
header::se_header
subroutine, public se_header(iw)
...
Definition header.F:250
header::xtb_header
subroutine, public xtb_header(iw, gfn_type)
...
Definition header.F:217
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
hfx_types::hfx_create
subroutine, public hfx_create(x_data, para_env, hfx_section, atomic_kind_set, qs_kind_set, particle_set, dft_control, cell, orb_basis, ri_basis, nelectron_total, nkp_grid)
This routine allocates and initializes all types in hfx_data
Definition hfx_types.F:594
hfx_types::compare_hfx_sections
subroutine, public compare_hfx_sections(hfx_section1, hfx_section2, is_identical, same_except_frac)
Compares the non-technical parts of two HFX input section and check whether they are the same Ignore ...
Definition hfx_types.F:2952
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_method_ofgpw
integer, parameter, public do_method_ofgpw
Definition input_constants.F:251
input_constants::xc_vdw_fun_none
integer, parameter, public xc_vdw_fun_none
Definition input_constants.F:593
input_constants::dispersion_d3
integer, parameter, public dispersion_d3
Definition input_constants.F:1207
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:251
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:251
input_constants::vdw_pairpot_dftd3
integer, parameter, public vdw_pairpot_dftd3
Definition input_constants.F:596
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:251
input_constants::wfi_linear_wf_method_nr
integer, parameter, public wfi_linear_wf_method_nr
Definition input_constants.F:240
input_constants::wfi_linear_ps_method_nr
integer, parameter, public wfi_linear_ps_method_nr
Definition input_constants.F:240
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:251
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:593
input_constants::vdw_pairpot_dftd4
integer, parameter, public vdw_pairpot_dftd4
Definition input_constants.F:596
input_constants::xtb_vdw_type_d3
integer, parameter, public xtb_vdw_type_d3
Definition input_constants.F:627
input_constants::wfi_use_guess_method_nr
integer, parameter, public wfi_use_guess_method_nr
Definition input_constants.F:240
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1152
input_constants::dispersion_d3bj
integer, parameter, public dispersion_d3bj
Definition input_constants.F:1207
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:251
input_constants::do_qmmm_swave
integer, parameter, public do_qmmm_swave
Definition input_constants.F:385
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:251
input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:251
input_constants::xtb_vdw_type_d4
integer, parameter, public xtb_vdw_type_d4
Definition input_constants.F:627
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:251
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:251
input_constants::rel_trans_atom
integer, parameter, public rel_trans_atom
Definition input_constants.F:611
input_constants::xtb_vdw_type_none
integer, parameter, public xtb_vdw_type_none
Definition input_constants.F:627
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:251
input_constants::do_method_dftb
integer, parameter, public do_method_dftb
Definition input_constants.F:251
input_constants::do_qmmm_gauss
integer, parameter, public do_qmmm_gauss
Definition input_constants.F:385
input_constants::wfi_ps_method_nr
integer, parameter, public wfi_ps_method_nr
Definition input_constants.F:240
input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:605
input_constants::general_roks
integer, parameter, public general_roks
Definition input_constants.F:783
input_constants::vdw_pairpot_dftd2
integer, parameter, public vdw_pairpot_dftd2
Definition input_constants.F:596
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:251
input_constants::dispersion_d2
integer, parameter, public dispersion_d2
Definition input_constants.F:1207
input_constants::wfi_aspc_nr
integer, parameter, public wfi_aspc_nr
Definition input_constants.F:240
input_constants::do_method_xtb
integer, parameter, public do_method_xtb
Definition input_constants.F:251
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:251
input_constants::xc_vdw_fun_pairpot
integer, parameter, public xc_vdw_fun_pairpot
Definition input_constants.F:593
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:596
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition input_constants.F:251
input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:251
input_constants::hden_atomic
integer, parameter, public hden_atomic
Definition input_constants.F:1161
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kg_environment
Routines for a Kim-Gordon-like partitioning into molecular subunits.
Definition kg_environment.F:14
kg_environment::kg_env_create
subroutine, public kg_env_create(qs_env, kg_env, qs_kind_set, input)
Allocates and intitializes kg_env.
Definition kg_environment.F:95
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::kpoint_initialize_mos
subroutine, public kpoint_initialize_mos(kpoint, mos, added_mos, for_aux_fit)
Initialize a set of MOs and density matrix for each kpoint (kpoint group)
Definition kpoint_methods.F:483
kpoint_methods::kpoint_initialize
subroutine, public kpoint_initialize(kpoint, particle_set, cell)
Generate the kpoints and initialize the kpoint environment.
Definition kpoint_methods.F:105
kpoint_methods::kpoint_env_initialize
subroutine, public kpoint_env_initialize(kpoint, para_env, blacs_env, with_aux_fit)
Initialize the kpoint environment.
Definition kpoint_methods.F:295
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::read_kpoint_section
subroutine, public read_kpoint_section(kpoint, kpoint_section, a_vec)
Read the kpoint input section.
Definition kpoint_types.F:544
kpoint_types::write_kpoint_info
subroutine, public write_kpoint_info(kpoint, dft_section)
Write information on the kpoints to output.
Definition kpoint_types.F:646
kpoint_types::kpoint_create
subroutine, public kpoint_create(kpoint)
Create a kpoint environment.
Definition kpoint_types.F:206
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:365
lri_environment_init
initializes the environment for lri lri : local resolution of the identity
Definition lri_environment_init.F:15
lri_environment_init::lri_env_init
subroutine, public lri_env_init(lri_env, lri_section)
initializes the lri env
Definition lri_environment_init.F:65
lri_environment_init::lri_env_basis
subroutine, public lri_env_basis(ri_type, qs_env, lri_env, qs_kind_set)
initializes the lri env
Definition lri_environment_init.F:126
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition lri_environment_types.F:18
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:130
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
molecule_kind_types
Define the molecule kind structure types and the corresponding functionality.
Definition molecule_kind_types.F:16
molecule_kind_types::write_molecule_kind_set
subroutine, public write_molecule_kind_set(molecule_kind_set, subsys_section)
Write a moleculeatomic kind set data set to the output unit.
Definition molecule_kind_types.F:966
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
mp2_setup
Types needed for MP2 calculations.
Definition mp2_setup.F:14
mp2_setup::read_mp2_section
subroutine, public read_mp2_section(input, mp2_env)
...
Definition mp2_setup.F:62
mp2_types
Types needed for MP2 calculations.
Definition mp2_types.F:14
mp2_types::mp2_env_create
subroutine, public mp2_env_create(mp2_env)
...
Definition mp2_types.F:471
multipole_types
Multipole structure: for multipole (fixed and induced) in FF based MD.
Definition multipole_types.F:12
multipole_types::do_multipole_none
integer, parameter, public do_multipole_none
Definition multipole_types.F:31
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::init_orbital_pointers
subroutine, public init_orbital_pointers(maxl)
Initialize or update the orbital pointers.
Definition orbital_pointers.F:253
orbital_transformation_matrices
Calculation of the spherical harmonics and the corresponding orbital transformation matrices.
Definition orbital_transformation_matrices.F:17
orbital_transformation_matrices::init_spherical_harmonics
subroutine, public init_spherical_harmonics(maxl, output_unit)
Initialize or update the orbital transformation matrices.
Definition orbital_transformation_matrices.F:255
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::write_qs_particle_coordinates
subroutine, public write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label)
Write the atomic coordinates to the output unit.
Definition particle_methods.F:546
particle_methods::write_structure_data
subroutine, public write_structure_data(particle_set, cell, input_section)
Write structure data requested by a separate structure data input section to the output unit....
Definition particle_methods.F:786
particle_methods::write_particle_distances
subroutine, public write_particle_distances(particle_set, cell, subsys_section)
Write the matrix of the particle distances to the output unit.
Definition particle_methods.F:606
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
qmmm_types_low
Definition qmmm_types_low.F:13
qs_basis_rotation_methods
Definition qs_basis_rotation_methods.F:9
qs_basis_rotation_methods::qs_basis_rotation
subroutine, public qs_basis_rotation(qs_env, kpoints)
Construct basis set rotation matrices.
Definition qs_basis_rotation_methods.F:49
qs_dftb_parameters
Definition qs_dftb_parameters.F:11
qs_dftb_parameters::qs_dftb_param_init
subroutine, public qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, subsys_section, para_env)
...
Definition qs_dftb_parameters.F:81
qs_dftb_types
Definition of the DFTB parameter types.
Definition qs_dftb_types.F:12
qs_dispersion_nonloc
Calculation of non local dispersion functionals Some routines adapted from: Copyright (C) 2001-2009 Q...
Definition qs_dispersion_nonloc.F:19
qs_dispersion_nonloc::qs_dispersion_nonloc_init
subroutine, public qs_dispersion_nonloc_init(dispersion_env, para_env)
...
Definition qs_dispersion_nonloc.F:67
qs_dispersion_pairpot
Calculation of dispersion using pair potentials.
Definition qs_dispersion_pairpot.F:12
qs_dispersion_pairpot::qs_dispersion_pairpot_init
subroutine, public qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
...
Definition qs_dispersion_pairpot.F:98
qs_dispersion_types
Definition of disperson types for DFT calculations.
Definition qs_dispersion_types.F:12
qs_dispersion_utils
Set disperson types for DFT calculations.
Definition qs_dispersion_utils.F:12
qs_dispersion_utils::qs_dispersion_env_set
subroutine, public qs_dispersion_env_set(dispersion_env, xc_section)
...
Definition qs_dispersion_utils.F:56
qs_dispersion_utils::qs_write_dispersion
subroutine, public qs_write_dispersion(qs_env, dispersion_env, ounit)
...
Definition qs_dispersion_utils.F:235
qs_energy_types
Definition qs_energy_types.F:14
qs_energy_types::allocate_qs_energy
subroutine, public allocate_qs_energy(qs_energy)
Allocate and/or initialise a Quickstep energy data structure.
Definition qs_energy_types.F:105
qs_environment_methods
qs_environment methods that use many other modules
Definition qs_environment_methods.F:15
qs_environment_methods::qs_env_setup
subroutine, public qs_env_setup(qs_env)
initializes various components of the qs_env, that need only atomic_kind_set, cell,...
Definition qs_environment_methods.F:83
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1055
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:249
qs_force_types
Definition qs_force_types.F:13
qs_gcp_types
Definition of gCP types for DFT calculations.
Definition qs_gcp_types.F:12
qs_gcp_utils
Set disperson types for DFT calculations.
Definition qs_gcp_utils.F:12
qs_gcp_utils::qs_gcp_env_set
subroutine, public qs_gcp_env_set(gcp_env, xc_section)
...
Definition qs_gcp_utils.F:113
qs_gcp_utils::qs_gcp_init
subroutine, public qs_gcp_init(qs_env, gcp_env)
...
Definition qs_gcp_utils.F:161
qs_harris_types
Types needed for a for a Harris model calculation.
Definition qs_harris_types.F:14
qs_harris_types::harris_rhoin_init
subroutine, public harris_rhoin_init(rhoin, basis_type, qs_kind_set, atomic_kind_set, local_particles, nspin)
...
Definition qs_harris_types.F:123
qs_harris_utils
Harris method environment setup and handling.
Definition qs_harris_utils.F:14
qs_harris_utils::harris_write_input
subroutine, public harris_write_input(harris_env)
Print out the Harris method input section.
Definition qs_harris_utils.F:166
qs_harris_utils::harris_env_create
subroutine, public harris_env_create(qs_env, harris_env, harris_section)
Allocates and intitializes harris_env.
Definition qs_harris_utils.F:97
qs_interactions
Calculate the interaction radii for the operator matrix calculation.
Definition qs_interactions.F:17
qs_interactions::write_pgf_orb_radii
subroutine, public write_pgf_orb_radii(basis, atomic_kind_set, qs_kind_set, subsys_section)
Write the orbital basis function radii to the output unit.
Definition qs_interactions.F:658
qs_interactions::write_paw_radii
subroutine, public write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the one center projector.
Definition qs_interactions.F:942
qs_interactions::write_ppnl_radii
subroutine, public write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the projector functions of the Goedecker pseudopotential (GTH, non-local part) to ...
Definition qs_interactions.F:897
qs_interactions::init_se_nlradius
subroutine, public init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
...
Definition qs_interactions.F:500
qs_interactions::write_ppl_radii
subroutine, public write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the exponential functions of the Goedecker pseudopotential (GTH,...
Definition qs_interactions.F:848
qs_interactions::init_interaction_radii
subroutine, public init_interaction_radii(qs_control, qs_kind_set)
Initialize all the atomic kind radii for a given threshold value.
Definition qs_interactions.F:75
qs_interactions::write_core_charge_radii
subroutine, public write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the core charge distributions to the output unit.
Definition qs_interactions.F:603
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:454
qs_kind_types::init_gapw_nlcc
subroutine, public init_gapw_nlcc(qs_kind_set)
...
Definition qs_kind_types.F:1418
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:880
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:2840
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:3064
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:1324
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:1293
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:2738
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:3109
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:572
qs_ks_types::qs_ks_env_create
subroutine, public qs_ks_env_create(ks_env)
Allocates a new instance of ks_env.
Definition qs_ks_types.F:215
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::allocate_mo_set
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition qs_mo_types.F:206
qs_rho0_ggrid
Definition qs_rho0_ggrid.F:8
qs_rho0_ggrid::rho0_s_grid_create
subroutine, public rho0_s_grid_create(pw_env, rho0_mpole)
...
Definition qs_rho0_ggrid.F:276
qs_rho0_methods
Definition qs_rho0_methods.F:9
qs_rho0_methods::init_rho0
subroutine, public init_rho0(local_rho_set, qs_env, gapw_control, zcore)
...
Definition qs_rho0_methods.F:348
qs_rho0_types
Definition qs_rho0_types.F:8
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::init_rho_atom
subroutine, public init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:754
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_subsys_methods
Routines that work on qs_subsys_type.
Definition qs_subsys_methods.F:12
qs_subsys_methods::qs_subsys_create
subroutine, public qs_subsys_create(subsys, para_env, root_section, force_env_section, subsys_section, use_motion_section, cp_subsys, cell, cell_ref, elkind, silent)
Creates a qs_subsys. Optionally an existsing cp_subsys is used.
Definition qs_subsys_methods.F:73
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:134
qs_subsys_types::qs_subsys_set
subroutine, public qs_subsys_set(subsys, cp_subsys, local_particles, local_molecules, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:226
qs_wf_history_methods
Storage of past states of the qs_env. Methods to interpolate (or actually normally extrapolate) the n...
Definition qs_wf_history_methods.F:21
qs_wf_history_methods::wfi_create_for_kp
subroutine, public wfi_create_for_kp(wf_history)
...
Definition qs_wf_history_methods.F:379
qs_wf_history_methods::wfi_create
subroutine, public wfi_create(wf_history, interpolation_method_nr, extrapolation_order, has_unit_metric)
...
Definition qs_wf_history_methods.F:296
qs_wf_history_types
interpolate the wavefunctions to speed up the convergence when doing MD
Definition qs_wf_history_types.F:16
qs_wf_history_types::wfi_release
subroutine, public wfi_release(wf_history)
releases a wf_history of a wavefunction (see doc/ReferenceCounting.html)
Definition qs_wf_history_types.F:172
rel_control_types
parameters that control a relativistic calculation
Definition rel_control_types.F:15
rel_control_types::rel_c_create
subroutine, public rel_c_create(rel_control)
allocates and initializes an rel control object with the default values
Definition rel_control_types.F:75
rel_control_types::rel_c_read_parameters
subroutine, public rel_c_read_parameters(rel_control, dft_section)
reads the parameters of the relativistic section into the given rel_control
Definition rel_control_types.F:118
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
scf_control_types::scf_c_read_parameters
subroutine, public scf_c_read_parameters(scf_control, inp_section)
reads the parameters of the scf section into the given scf_control
Definition scf_control_types.F:313
scf_control_types::scf_c_write_parameters
subroutine, public scf_c_write_parameters(scf_control, dft_section)
writes out the scf parameters
Definition scf_control_types.F:535
scf_control_types::scf_c_create
subroutine, public scf_c_create(scf_control)
allocates and initializes an scf control object with the default values
Definition scf_control_types.F:158
semi_empirical_expns3_methods
Methods for handling the 1/R^3 residual integral part.
Definition semi_empirical_expns3_methods.F:12
semi_empirical_expns3_methods::semi_empirical_expns3_setup
subroutine, public semi_empirical_expns3_setup(qs_kind_set, se_control, method_id)
Setup the quantity necessary to handle the slowly convergent residual integral term 1/R^3.
Definition semi_empirical_expns3_methods.F:46
semi_empirical_int_arrays
Arrays of parameters used in the semi-empirical calculations \References Everywhere in this module TC...
Definition semi_empirical_int_arrays.F:17
semi_empirical_int_arrays::init_se_intd_array
subroutine, public init_se_intd_array()
Initialize all arrays used for the evaluation of the integrals.
Definition semi_empirical_int_arrays.F:142
semi_empirical_mpole_methods
Setup and Methods for semi-empirical multipole types.
Definition semi_empirical_mpole_methods.F:12
semi_empirical_mpole_methods::nddo_mpole_setup
subroutine, public nddo_mpole_setup(nddo_mpole, natom)
Setup NDDO multipole type.
Definition semi_empirical_mpole_methods.F:269
semi_empirical_mpole_types
Definition of the semi empirical multipole integral expansions types.
Definition semi_empirical_mpole_types.F:12
semi_empirical_store_int_types
Type to store integrals for semi-empirical calculations.
Definition semi_empirical_store_int_types.F:13
semi_empirical_store_int_types::semi_empirical_si_create
subroutine, public semi_empirical_si_create(store_int_env, se_section, compression)
Allocate semi-empirical store integrals type.
Definition semi_empirical_store_int_types.F:71
semi_empirical_types
Definition of the semi empirical parameter types.
Definition semi_empirical_types.F:12
semi_empirical_types::se_taper_create
subroutine, public se_taper_create(se_taper, integral_screening, do_ewald, taper_cou, range_cou, taper_exc, range_exc, taper_scr, range_scr, taper_lrc, range_lrc)
Creates the taper type used in SE calculations.
Definition semi_empirical_types.F:600
semi_empirical_utils
Working with the semi empirical parameter types.
Definition semi_empirical_utils.F:12
semi_empirical_utils::se_cutoff_compatible
subroutine, public se_cutoff_compatible(se_control, se_section, cell, output_unit)
Reset cutoffs trying to be somehow a bit smarter.
Definition semi_empirical_utils.F:56
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
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:570
cp_control_types::dftb_control_type
Definition cp_control_types.F:111
cp_control_types::gapw_control_type
Definition cp_control_types.F:226
cp_control_types::qs_control_type
Definition cp_control_types.F:358
cp_control_types::semi_empirical_control_type
Definition cp_control_types.F:201
cp_control_types::xtb_control_type
Definition cp_control_types.F:138
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_subsys_types::cp_subsys_type
represents a system: atoms, molecules, their pos,vel,...
Definition cp_subsys_types.F:89
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
ec_env_types::energy_correction_type
Contains information on the energy correction functional for KG.
Definition ec_env_types.F:55
ewald_environment_types::ewald_environment_type
to build arrays of pointers
Definition ewald_environment_types.F:56
ewald_pw_types::ewald_pw_type
Definition ewald_pw_types.F:63
exstates_types::excited_energy_type
Contains information on the excited states energy.
Definition exstates_types.F:54
fist_nonbond_env_types::fist_nonbond_env_type
Definition fist_nonbond_env_types.F:81
global_types::global_environment_type
contains the initially parsed file and the initial parallel environment
Definition global_types.F:66
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
lri_environment_types::lri_environment_type
Definition lri_environment_types.F:271
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:161
molecule_types::molecule_type
Definition molecule_types.F:110
mp2_types::mp2_type
Definition mp2_types.F:345
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
qmmm_types_low::qmmm_env_qm_type
...
Definition qmmm_types_low.F:195
qs_dftb_types::qs_dftb_pairpot_type
Definition qs_dftb_types.F:47
qs_dispersion_types::qs_dispersion_type
Definition qs_dispersion_types.F:33
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_gcp_types::qs_gcp_type
Definition qs_gcp_types.F:38
qs_harris_types::harris_type
Contains information on the Harris method.
Definition qs_harris_types.F:63
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:136
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:43
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_rho0_types::rho0_mpole_type
Definition qs_rho0_types.F:52
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56
qs_wf_history_types::qs_wf_history_type
keeps track of the previous wavefunctions and can extrapolate them for the next step of md
Definition qs_wf_history_types.F:98
rel_control_types::rel_control_type
contains the parameters needed by a relativistic calculation
Definition rel_control_types.F:55
scf_control_types::scf_control_type
Definition scf_control_types.F:124
semi_empirical_mpole_types::nddo_mpole_type
Global Multipolar NDDO information type.
Definition semi_empirical_mpole_types.F:54
semi_empirical_store_int_types::semi_empirical_si_type
Semi-empirical store integrals type.
Definition semi_empirical_store_int_types.F:43
semi_empirical_types::se_taper_type
Taper type use in semi-empirical calculations.
Definition semi_empirical_types.F:158