(git:cccd2f3)
Loading...
Searching...
No Matches
qs_environment.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \par History
10!> - Merged with the Quickstep MODULE method_specification (17.01.2002,MK)
11!> - USE statements cleaned, added
12!> (25.09.2002,MK)
13!> - Added more LSD structure (01.2003,Joost VandeVondele)
14!> - New molecule data types introduced (Sep. 2003,MK)
15!> - Cleaning; getting rid of pnode (02.10.2003,MK)
16!> - Sub-system setup added (08.10.2003,MK)
17!> \author MK (18.05.2000)
18! **************************************************************************************************
19MODULE qs_environment
20 USE almo_scf_env_methods, ONLY: almo_scf_env_create
21 USE atom_kind_orbitals, ONLY: calculate_atomic_relkin
22 USE atomic_kind_types, ONLY: atomic_kind_type
23 USE auto_basis, ONLY: create_lri_aux_basis_set,&
24 create_ri_aux_basis_set
25 USE basis_set_container_types, ONLY: add_basis_set_to_container
26 USE basis_set_types, ONLY: basis_sort_zet,&
27 create_primitive_basis_set,&
28 deallocate_gto_basis_set,&
29 gto_basis_set_type
30 USE bibliography, ONLY: iannuzzi2006,&
31 iannuzzi2007,&
32 cite_reference,&
33 cp2kqs2020
34 USE cell_types, ONLY: cell_type
35 USE cp_blacs_env, ONLY: cp_blacs_env_create,&
36 cp_blacs_env_release,&
37 cp_blacs_env_type
38 USE cp_control_types, ONLY: dft_control_type,&
39 dftb_control_type,&
40 gapw_control_type,&
41 qs_control_type,&
42 semi_empirical_control_type,&
43 xtb_control_type
44 USE cp_control_utils, ONLY: &
45 read_ddapc_section, read_dft_control, read_mgrid_section, read_qs_section, &
46 read_rixs_control, read_tddfpt2_control, write_admm_control, write_dft_control, &
47 write_qs_control
48 USE cp_ddapc_types, ONLY: cp_ddapc_ewald_create
49 USE cp_log_handling, ONLY: cp_get_default_logger,&
50 cp_logger_get_default_io_unit,&
51 cp_logger_type,&
52 cp_to_string
53 USE cp_output_handling, ONLY: cp_p_file,&
54 cp_print_key_finished_output,&
55 cp_print_key_should_output,&
56 cp_print_key_unit_nr
57 USE cp_subsys_types, ONLY: cp_subsys_type
58 USE cp_symmetry, ONLY: write_symmetry
59 USE distribution_1d_types, ONLY: distribution_1d_release,&
60 distribution_1d_type
61 USE distribution_methods, ONLY: distribute_molecules_1d
62 USE ec_env_types, ONLY: energy_correction_type
63 USE ec_environment, ONLY: ec_env_create,&
64 ec_write_input
65 USE et_coupling_types, ONLY: et_coupling_create
66 USE ewald_environment_types, ONLY: ewald_env_create,&
67 ewald_env_get,&
68 ewald_env_set,&
69 ewald_environment_type,&
70 read_ewald_section,&
71 read_ewald_section_tb
72 USE ewald_pw_methods, ONLY: ewald_pw_grid_update
73 USE ewald_pw_types, ONLY: ewald_pw_create,&
74 ewald_pw_type
75 USE exstates_types, ONLY: excited_energy_type,&
76 exstate_create
77 USE external_potential_types, ONLY: get_potential,&
78 init_potential,&
79 set_potential
80 USE fist_nonbond_env_types, ONLY: fist_nonbond_env_create,&
81 fist_nonbond_env_type
82 USE gamma, ONLY: init_md_ftable
83 USE global_types, ONLY: global_environment_type
84 USE hartree_local_methods, ONLY: init_coulomb_local
85 USE header, ONLY: dftb_header,&
86 qs_header,&
87 se_header,&
88 tblite_header,&
89 xtb_header
90 USE hfx_types, ONLY: compare_hfx_sections,&
91 hfx_create
92 USE input_constants, ONLY: &
93 debug_run, dispersion_d2, dispersion_d3, dispersion_d3bj, do_et_ddapc, do_method_am1, &
94 do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, &
95 do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, do_method_pm3, &
96 do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, do_method_rm1, &
97 do_method_xtb, do_qmmm_gauss, do_qmmm_swave, general_roks, hden_atomic, kg_tnadd_embed_ri, &
98 linear_response_run, rel_none, rel_trans_atom, smear_fermi_dirac, vdw_pairpot_dftd2, &
99 vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, vdw_pairpot_dftd4, wfi_gext_proj_nr, &
100 wfi_gext_proj_qtr_nr, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, &
101 wfi_use_prev_wf_method_nr, xc_vdw_fun_none, xc_vdw_fun_nonloc, xc_vdw_fun_pairpot, &
102 xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
103 USE input_section_types, ONLY: section_get_ivals,&
104 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 set_kpoint_info,&
119 write_kpoint_info
120 USE lri_environment_init, ONLY: lri_env_basis,&
121 lri_env_init
122 USE lri_environment_types, ONLY: lri_environment_type
123 USE machine, ONLY: m_flush
124 USE mathconstants, ONLY: pi
125 USE message_passing, ONLY: mp_para_env_type
126 USE molecule_kind_types, ONLY: molecule_kind_type,&
127 write_molecule_kind_set
128 USE molecule_types, ONLY: molecule_type
129 USE mp2_setup, ONLY: read_mp2_section
130 USE mp2_types, ONLY: mp2_env_create,&
131 mp2_type
132 USE multipole_types, ONLY: do_multipole_none
133 USE orbital_pointers, ONLY: init_orbital_pointers
134 USE orbital_transformation_matrices, ONLY: init_spherical_harmonics
135 USE particle_methods, ONLY: write_particle_distances,&
136 write_qs_particle_coordinates,&
137 write_structure_data
138 USE particle_types, ONLY: particle_type
139 USE physcon, ONLY: kelvin
140 USE pw_env_types, ONLY: pw_env_type
141 USE qmmm_types_low, ONLY: qmmm_env_qm_type
142 USE qs_basis_rotation_methods, ONLY: qs_basis_rotation
143 USE qs_dftb_parameters, ONLY: qs_dftb_param_init
144 USE qs_dftb_types, ONLY: qs_dftb_pairpot_type
145 USE qs_dispersion_nonloc, ONLY: qs_dispersion_nonloc_init
146 USE qs_dispersion_pairpot, ONLY: qs_dispersion_pairpot_init
147 USE qs_dispersion_types, ONLY: qs_dispersion_type
148 USE qs_dispersion_utils, ONLY: qs_dispersion_env_set,&
149 qs_write_dispersion
150 USE qs_energy_types, ONLY: allocate_qs_energy,&
151 qs_energy_type
152 USE qs_environment_methods, ONLY: qs_env_setup
153 USE qs_environment_types, ONLY: get_qs_env,&
154 qs_environment_type,&
155 set_qs_env
156 USE qs_force_types, ONLY: qs_force_type
157 USE qs_gcp_types, ONLY: qs_gcp_type
158 USE qs_gcp_utils, ONLY: qs_gcp_env_set,&
159 qs_gcp_init
160 USE qs_harris_types, ONLY: harris_rhoin_init,&
161 harris_type
162 USE qs_harris_utils, ONLY: harris_env_create,&
163 harris_write_input
164 USE qs_interactions, ONLY: init_interaction_radii,&
165 init_se_nlradius,&
166 write_core_charge_radii,&
167 write_paw_radii,&
168 write_pgf_orb_radii,&
169 write_ppl_radii,&
170 write_ppnl_radii
171 USE qs_kind_types, ONLY: &
172 check_qs_kind_set, get_qs_kind, get_qs_kind_set, init_cneo_basis_set, init_gapw_basis_set, &
173 init_gapw_nlcc, init_qs_kind_set, qs_kind_type, set_qs_kind, write_gto_basis_sets, &
174 write_qs_kind_set
175 USE qs_ks_types, ONLY: qs_ks_env_create,&
176 qs_ks_env_type,&
177 set_ks_env
178 USE qs_local_rho_types, ONLY: local_rho_type
179 USE qs_mo_types, ONLY: allocate_mo_set,&
180 mo_set_type
181 USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
182 USE qs_rho0_methods, ONLY: init_rho0
183 USE qs_rho0_types, ONLY: rho0_mpole_type
184 USE qs_rho_atom_methods, ONLY: init_rho_atom
185 USE qs_rho_atom_types, ONLY: rho_atom_type
186 USE qs_subsys_methods, ONLY: qs_subsys_create
187 USE qs_subsys_types, ONLY: qs_subsys_get,&
188 qs_subsys_set,&
189 qs_subsys_type
190 USE qs_wf_history_methods, ONLY: wfi_create,&
191 wfi_create_for_kp
192 USE qs_wf_history_types, ONLY: qs_wf_history_type,&
193 wfi_release
194 USE rel_control_types, ONLY: rel_c_create,&
195 rel_c_read_parameters,&
196 rel_control_type
197 USE scf_control_types, ONLY: scf_c_create,&
198 scf_c_read_parameters,&
199 scf_c_write_parameters,&
200 scf_control_type
201 USE semi_empirical_expns3_methods, ONLY: semi_empirical_expns3_setup
202 USE semi_empirical_int_arrays, ONLY: init_se_intd_array
203 USE semi_empirical_mpole_methods, ONLY: nddo_mpole_setup
204 USE semi_empirical_mpole_types, ONLY: nddo_mpole_type
205 USE semi_empirical_store_int_types, ONLY: semi_empirical_si_create,&
206 semi_empirical_si_type
207 USE semi_empirical_types, ONLY: se_taper_create,&
208 se_taper_type
209 USE semi_empirical_utils, ONLY: se_cutoff_compatible
210 USE tblite_interface, ONLY: tb_get_basis,&
211 tb_init_geometry,&
212 tb_init_wf,&
213 tb_set_calculator
214 USE transport, ONLY: transport_env_create
215 USE xtb_parameters, ONLY: init_xtb_basis,&
216 xtb_parameters_init,&
217 xtb_parameters_set
218 USE xtb_potentials, ONLY: xtb_pp_radius
219 USE xtb_types, ONLY: allocate_xtb_atom_param,&
220 set_xtb_atom_param
221#include "./base/base_uses.f90"
222
223 IMPLICIT NONE
224
225 PRIVATE
226
227 ! *** Global parameters ***
228 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment'
229
230 ! *** Public subroutines ***
231 PUBLIC :: qs_init
232
233CONTAINS
234
235! **************************************************************************************************
236!> \brief Read the input and the database files for the setup of the
237!> QUICKSTEP environment.
238!> \param qs_env ...
239!> \param para_env ...
240!> \param root_section ...
241!> \param globenv ...
242!> \param cp_subsys ...
243!> \param kpoint_env ...
244!> \param qmmm ...
245!> \param qmmm_env_qm ...
246!> \param force_env_section ...
247!> \param subsys_section ...
248!> \param use_motion_section ...
249!> \param silent ...
250!> \author Creation (22.05.2000,MK)
251! **************************************************************************************************
252 SUBROUTINE qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, &
253 qmmm, qmmm_env_qm, force_env_section, subsys_section, &
254 use_motion_section, silent)
255
256 TYPE(qs_environment_type), POINTER :: qs_env
257 TYPE(mp_para_env_type), POINTER :: para_env
258 TYPE(section_vals_type), OPTIONAL, POINTER :: root_section
259 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
260 TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
261 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoint_env
262 LOGICAL, INTENT(IN), OPTIONAL :: qmmm
263 TYPE(qmmm_env_qm_type), OPTIONAL, POINTER :: qmmm_env_qm
264 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
265 LOGICAL, INTENT(IN) :: use_motion_section
266 LOGICAL, INTENT(IN), OPTIONAL :: silent
267
268 CHARACTER(LEN=default_string_length) :: basis_type
269 INTEGER :: ikind, method_id, nelectron_total, &
270 nkind, nkp_grid(3)
271 LOGICAL :: do_active_space, do_admm_rpa, do_bse, do_debug_fdiff, do_debug_forces, &
272 do_debug_stress_tensor, do_ec_hfx, do_et, do_exx, do_gw, do_hfx, do_kpoints, &
273 do_linear_response, do_mp2, do_ri_mp2, do_ri_rpa, do_ri_sos_mp2, do_tddfpt, &
274 do_wfc_low_scaling, do_wfc_low_scaling_kpoints, do_xtb_tblite, is_identical, is_semi, &
275 mp2_present, my_qmmm, qmmm_decoupl, same_except_frac, use_ref_cell
276 REAL(kind=dp), DIMENSION(:, :), POINTER :: rtmat
277 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
278 TYPE(cell_type), POINTER :: my_cell, my_cell_ref
279 TYPE(cp_blacs_env_type), POINTER :: blacs_env
280 TYPE(dft_control_type), POINTER :: dft_control
281 TYPE(distribution_1d_type), POINTER :: local_particles
282 TYPE(energy_correction_type), POINTER :: ec_env
283 TYPE(excited_energy_type), POINTER :: exstate_env
284 TYPE(harris_type), POINTER :: harris_env
285 TYPE(kpoint_type), POINTER :: kpoints
286 TYPE(lri_environment_type), POINTER :: lri_env
287 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
288 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
289 TYPE(qs_ks_env_type), POINTER :: ks_env
290 TYPE(qs_subsys_type), POINTER :: subsys
291 TYPE(qs_wf_history_type), POINTER :: wf_history
292 TYPE(rel_control_type), POINTER :: rel_control
293 TYPE(scf_control_type), POINTER :: scf_control
294 TYPE(section_vals_type), POINTER :: active_space_section, dft_section, ec_hfx_section, &
295 ec_section, et_coupling_section, gw_section, hfx_section, kpoint_section, mp2_section, &
296 rpa_hfx_section, tddfpt_section, transport_section
297
298 NULLIFY (my_cell, my_cell_ref, atomic_kind_set, particle_set, &
299 qs_kind_set, kpoint_section, dft_section, ec_section, &
300 subsys, ks_env, dft_control, blacs_env)
301
302 CALL set_qs_env(qs_env, input=force_env_section)
303 IF (.NOT. ASSOCIATED(subsys_section)) THEN
304 subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
305 END IF
306
307 ! QMMM
308 my_qmmm = .false.
309 IF (PRESENT(qmmm)) my_qmmm = qmmm
310 qmmm_decoupl = .false.
311 IF (PRESENT(qmmm_env_qm)) THEN
312 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
313 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
314 ! For GAUSS/SWAVE methods there could be a DDAPC decoupling requested
315 qmmm_decoupl = my_qmmm .AND. qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole
316 END IF
317 qs_env%qmmm_env_qm => qmmm_env_qm
318 END IF
319 CALL set_qs_env(qs_env=qs_env, qmmm=my_qmmm)
320
321 ! Possibly initialize arrays for SE
322 CALL section_vals_val_get(force_env_section, "DFT%QS%METHOD", i_val=method_id)
323 SELECT CASE (method_id)
324 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
325 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
326 CALL init_se_intd_array()
327 is_semi = .true.
328 CASE (do_method_xtb, do_method_dftb)
329 is_semi = .true.
330 CASE DEFAULT
331 is_semi = .false.
332 END SELECT
333
334 ALLOCATE (subsys)
335 CALL qs_subsys_create(subsys, para_env, &
336 force_env_section=force_env_section, &
337 subsys_section=subsys_section, &
338 use_motion_section=use_motion_section, &
339 root_section=root_section, &
340 cp_subsys=cp_subsys, &
341 elkind=is_semi, silent=silent)
342
343 ALLOCATE (ks_env)
344 CALL qs_ks_env_create(ks_env)
345 CALL set_ks_env(ks_env, subsys=subsys)
346 CALL set_qs_env(qs_env, ks_env=ks_env)
347
348 CALL qs_subsys_get(subsys, &
349 cell=my_cell, &
350 cell_ref=my_cell_ref, &
351 use_ref_cell=use_ref_cell, &
352 atomic_kind_set=atomic_kind_set, &
353 qs_kind_set=qs_kind_set, &
354 particle_set=particle_set)
355
356 CALL set_ks_env(ks_env, para_env=para_env)
357 IF (PRESENT(globenv)) THEN
358 CALL cp_blacs_env_create(blacs_env, para_env, globenv%blacs_grid_layout, &
359 globenv%blacs_repeatable)
360 ELSE
361 CALL cp_blacs_env_create(blacs_env, para_env)
362 END IF
363 CALL set_ks_env(ks_env, blacs_env=blacs_env)
364 CALL cp_blacs_env_release(blacs_env)
365
366 ! *** Setup the grids for the G-space Interpolation if any
367 CALL cp_ddapc_ewald_create(qs_env%cp_ddapc_ewald, qmmm_decoupl, my_cell, &
368 force_env_section, subsys_section, para_env)
369
370 ! kpoints
371 IF (PRESENT(kpoint_env)) THEN
372 kpoints => kpoint_env
373 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
374 CALL kpoint_initialize(kpoints, particle_set, my_cell)
375 ELSE
376 NULLIFY (kpoints)
377 CALL kpoint_create(kpoints)
378 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
379 kpoint_section => section_vals_get_subs_vals(qs_env%input, "DFT%KPOINTS")
380 CALL read_kpoint_section(kpoints, kpoint_section, my_cell%hmat)
381 do_hfx = .false.
382 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
383 CALL section_vals_get(hfx_section, explicit=do_hfx)
384 do_exx = .false.
385 rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
386 CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
387 do_gw = .false.
388 gw_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%GW")
389 CALL section_vals_get(gw_section, explicit=do_gw)
390 IF (.NOT. do_gw) THEN
391 gw_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%BANDSTRUCTURE%GW")
392 CALL section_vals_get(gw_section, explicit=do_gw)
393 END IF
394 do_tddfpt = .false.
395 do_bse = .false.
396 tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
397 CALL section_vals_get(tddfpt_section, explicit=do_tddfpt)
398 IF (do_tddfpt) THEN
399 CALL section_vals_val_get(tddfpt_section, "DO_BSE", l_val=do_bse)
400 IF (.NOT. do_bse) &
401 CALL section_vals_val_get(tddfpt_section, "DO_BSE_W_ONLY", l_val=do_bse)
402 IF (.NOT. do_bse) &
403 CALL section_vals_val_get(tddfpt_section, "DO_BSE_GW_ONLY", l_val=do_bse)
404 END IF
405 do_active_space = .false.
406 active_space_section => section_vals_get_subs_vals(qs_env%input, "DFT%ACTIVE_SPACE")
407 CALL section_vals_get(active_space_section, explicit=do_active_space)
408 do_xtb_tblite = .false.
409 IF (method_id == do_method_xtb) THEN
410 CALL section_vals_val_get(qs_env%input, "DFT%QS%XTB%TBLITE%_SECTION_PARAMETERS_", &
411 l_val=do_xtb_tblite)
412 END IF
413 do_linear_response = .false.
414 IF (PRESENT(globenv)) do_linear_response = globenv%run_type_id == linear_response_run
415 do_debug_fdiff = .false.
416 IF (PRESENT(globenv)) do_debug_fdiff = globenv%run_type_id == debug_run
417 IF (do_debug_fdiff .AND. PRESENT(root_section)) THEN
418 CALL section_vals_val_get(root_section, "DEBUG%DEBUG_FORCES", &
419 l_val=do_debug_forces)
420 CALL section_vals_val_get(root_section, "DEBUG%DEBUG_STRESS_TENSOR", &
421 l_val=do_debug_stress_tensor)
422 do_debug_fdiff = do_debug_forces .OR. do_debug_stress_tensor
423 END IF
424 do_mp2 = .false.
425 do_ri_mp2 = .false.
426 do_ri_sos_mp2 = .false.
427 do_ri_rpa = .false.
428 do_wfc_low_scaling = .false.
429 do_wfc_low_scaling_kpoints = .false.
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 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%MP2%_SECTION_PARAMETERS_", &
434 l_val=do_mp2)
435 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", &
436 l_val=do_ri_mp2)
437 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", &
438 l_val=do_ri_sos_mp2)
439 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", &
440 l_val=do_ri_rpa)
441 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
442 l_val=do_wfc_low_scaling)
443 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%DO_KPOINTS", &
444 l_val=do_wfc_low_scaling_kpoints)
445 IF (.NOT. do_bse) &
446 CALL section_vals_val_get(qs_env%input, &
447 "DFT%XC%WF_CORRELATION%RI_RPA%GW%BSE%_SECTION_PARAMETERS_", &
448 l_val=do_bse)
449 END IF
450 CALL restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw, &
451 do_tddfpt, do_active_space, do_linear_response, &
452 do_debug_fdiff, &
453 do_mp2 .OR. do_ri_mp2 .OR. do_ri_sos_mp2, &
454 do_ri_rpa .AND. .NOT. do_gw, do_bse, &
455 do_wfc_low_scaling, do_wfc_low_scaling_kpoints, &
456 do_xtb_tblite)
457 CALL kpoint_initialize(kpoints, particle_set, my_cell)
458 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
459 CALL write_kpoint_info(kpoints, dft_section=dft_section)
460 END IF
461
462 CALL qs_init_subsys(qs_env, para_env, subsys, my_cell, my_cell_ref, use_ref_cell, &
463 subsys_section, silent=silent)
464
465 CALL get_qs_env(qs_env, dft_control=dft_control)
466 IF (method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
467 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
468 CALL lri_env_basis("LRI", qs_env, lri_env, qs_kind_set)
469 ELSE IF (method_id == do_method_rigpw) THEN
470 CALL cp_warn(__location__, "Experimental code: "// &
471 "RIGPW should only be used for testing.")
472 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
473 CALL lri_env_basis("RI", qs_env, lri_env, qs_kind_set)
474 END IF
475
476 IF (my_qmmm .AND. PRESENT(qmmm_env_qm) .AND. .NOT. dft_control%qs_control%commensurate_mgrids) THEN
477 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
478 CALL cp_abort(__location__, "QM/MM with coupling GAUSS or S-WAVE requires "// &
479 "keyword FORCE_EVAL/DFT/MGRID/COMMENSURATE to be enabled.")
480 END IF
481 END IF
482
483 ! more kpoint stuff
484 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints, blacs_env=blacs_env)
485 IF (do_kpoints) THEN
486 CALL kpoint_env_initialize(kpoints, para_env, blacs_env, with_aux_fit=dft_control%do_admm)
487 CALL kpoint_initialize_mos(kpoints, qs_env%mos)
488 CALL get_qs_env(qs_env=qs_env, wf_history=wf_history)
489 CALL wfi_create_for_kp(wf_history)
490 END IF
491 ! basis set symmetry rotations
492 IF (do_kpoints) THEN
493 CALL qs_basis_rotation(qs_env, kpoints)
494 END IF
495
496 do_hfx = .false.
497 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
498 CALL section_vals_get(hfx_section, explicit=do_hfx)
499 CALL get_qs_env(qs_env, dft_control=dft_control, scf_control=scf_control, nelectron_total=nelectron_total)
500 IF (do_hfx) THEN
501 ! Retrieve particle_set and atomic_kind_set (needed for both kinds of initialization)
502 nkp_grid = 1
503 IF (do_kpoints) CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid)
504 IF (dft_control%do_admm) THEN
505 basis_type = 'AUX_FIT'
506 ELSE
507 basis_type = 'ORB'
508 END IF
509 CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
510 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
511 nelectron_total=nelectron_total, nkp_grid=nkp_grid)
512 END IF
513
514 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
515 CALL section_vals_get(mp2_section, explicit=mp2_present)
516 IF (mp2_present) THEN
517 cpassert(ASSOCIATED(qs_env%mp2_env))
518 CALL read_mp2_section(qs_env%input, qs_env%mp2_env)
519 ! create the EXX section if necessary
520 do_exx = .false.
521 rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
522 CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
523 IF (do_exx) THEN
524
525 ! do_exx in call of hfx_create decides whether to go without ADMM (do_exx=.TRUE.) or with
526 ! ADMM (do_exx=.FALSE.)
527 CALL section_vals_val_get(mp2_section, "RI_RPA%ADMM", l_val=do_admm_rpa)
528
529 ! Reuse the HFX integrals from the qs_env if applicable
530 qs_env%mp2_env%ri_rpa%reuse_hfx = .true.
531 IF (.NOT. do_hfx) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
532 CALL compare_hfx_sections(hfx_section, rpa_hfx_section, is_identical, same_except_frac)
533 IF (.NOT. (is_identical .OR. same_except_frac)) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
534 IF (dft_control%do_admm .AND. .NOT. do_admm_rpa) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
535
536 IF (.NOT. qs_env%mp2_env%ri_rpa%reuse_hfx) THEN
537 IF (do_admm_rpa) THEN
538 basis_type = 'AUX_FIT'
539 ELSE
540 basis_type = 'ORB'
541 END IF
542 CALL hfx_create(qs_env%mp2_env%ri_rpa%x_data, para_env, rpa_hfx_section, atomic_kind_set, &
543 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
544 nelectron_total=nelectron_total)
545 ELSE
546 qs_env%mp2_env%ri_rpa%x_data => qs_env%x_data
547 END IF
548 END IF
549 END IF
550
551 IF (dft_control%qs_control%do_kg) THEN
552 CALL cite_reference(iannuzzi2006)
553 CALL kg_env_create(qs_env, qs_env%kg_env, qs_kind_set, qs_env%input)
554 END IF
555
556 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
557 CALL section_vals_val_get(dft_section, "EXCITED_STATES%_SECTION_PARAMETERS_", &
558 l_val=qs_env%excited_state)
559 NULLIFY (exstate_env)
560 CALL exstate_create(exstate_env, qs_env%excited_state, dft_section)
561 CALL set_qs_env(qs_env, exstate_env=exstate_env)
562
563 et_coupling_section => section_vals_get_subs_vals(qs_env%input, &
564 "PROPERTIES%ET_COUPLING")
565 CALL section_vals_get(et_coupling_section, explicit=do_et)
566 IF (do_et) CALL et_coupling_create(qs_env%et_coupling)
567
568 transport_section => section_vals_get_subs_vals(qs_env%input, "DFT%TRANSPORT")
569 CALL section_vals_get(transport_section, explicit=qs_env%do_transport)
570 IF (qs_env%do_transport) THEN
571 CALL transport_env_create(qs_env)
572 END IF
573
574 CALL get_qs_env(qs_env, harris_env=harris_env)
575 IF (qs_env%harris_method) THEN
576 ! initialize the Harris input density and potential integrals
577 CALL get_qs_env(qs_env, local_particles=local_particles)
578 CALL harris_rhoin_init(harris_env%rhoin, "RHOIN", qs_kind_set, atomic_kind_set, &
579 local_particles, dft_control%nspins)
580 ! Print information of the HARRIS section
581 CALL harris_write_input(harris_env)
582 END IF
583
584 NULLIFY (ec_env)
585 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
586 CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%_SECTION_PARAMETERS_", &
587 l_val=qs_env%energy_correction)
588 ec_section => section_vals_get_subs_vals(qs_env%input, "DFT%ENERGY_CORRECTION")
589 CALL ec_env_create(qs_env, ec_env, dft_section, ec_section)
590 CALL set_qs_env(qs_env, ec_env=ec_env)
591
592 IF (qs_env%energy_correction) THEN
593 ! Energy correction with Hartree-Fock exchange
594 ec_hfx_section => section_vals_get_subs_vals(ec_section, "XC%HF")
595 CALL section_vals_get(ec_hfx_section, explicit=do_ec_hfx)
596
597 IF (ec_env%do_ec_hfx) THEN
598
599 ! kpoints and HFX not yet compatible
600 IF (ec_env%do_kpoints) THEN
601 CALL cp_abort(__location__, &
602 "Energy correction methods with hybrid functionals "// &
603 "and kpoints is not yet available.")
604 END IF
605
606 ! Hybrid functionals require same basis
607 IF (ec_env%basis_inconsistent) THEN
608 CALL cp_abort(__location__, &
609 "Energy correction methods with hybrid functionals: "// &
610 "correction and ground state need to use the same basis. "// &
611 "Checked by comparing basis set names only.")
612 END IF
613
614 ! Similar to RPA_HFX we can check if HFX integrals from the qs_env can be reused
615 IF (ec_env%do_ec_admm .AND. .NOT. dft_control%do_admm) THEN
616 CALL cp_abort(__location__, "Need an ADMM input section for ADMM EC to work")
617 END IF
618
619 ec_env%reuse_hfx = .true.
620 IF (.NOT. do_hfx) ec_env%reuse_hfx = .false.
621 CALL compare_hfx_sections(hfx_section, ec_hfx_section, is_identical, same_except_frac)
622 IF (.NOT. (is_identical .OR. same_except_frac)) ec_env%reuse_hfx = .false.
623 IF (dft_control%do_admm .AND. .NOT. ec_env%do_ec_admm) ec_env%reuse_hfx = .false.
624
625 IF (.NOT. ec_env%reuse_hfx) THEN
626 IF (ec_env%do_ec_admm) THEN
627 basis_type = 'AUX_FIT'
628 ELSE
629 basis_type = 'ORB'
630 END IF
631 CALL hfx_create(ec_env%x_data, para_env, ec_hfx_section, atomic_kind_set, &
632 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
633 nelectron_total=nelectron_total)
634 ELSE
635 ec_env%x_data => qs_env%x_data
636 END IF
637 END IF
638
639 ! Print information of the EC section
640 CALL ec_write_input(ec_env)
641
642 END IF
643
644 IF (dft_control%qs_control%do_almo_scf) THEN
645 CALL almo_scf_env_create(qs_env)
646 END IF
647
648 ! see if we have atomic relativistic corrections
649 CALL get_qs_env(qs_env, rel_control=rel_control)
650 IF (rel_control%rel_method /= rel_none) THEN
651 IF (rel_control%rel_transformation == rel_trans_atom) THEN
652 nkind = SIZE(atomic_kind_set)
653 DO ikind = 1, nkind
654 NULLIFY (rtmat)
655 CALL calculate_atomic_relkin(atomic_kind_set(ikind), qs_kind_set(ikind), rel_control, rtmat)
656 IF (ASSOCIATED(rtmat)) CALL set_qs_kind(qs_kind_set(ikind), reltmat=rtmat)
657 END DO
658 END IF
659 END IF
660
661 END SUBROUTINE qs_init
662
663! **************************************************************************************************
664!> \brief Restrict atomic k-point symmetry for methods not supporting it yet
665!> \param kpoints ...
666!> \param method_id ...
667!> \param do_hfx ...
668!> \param do_exx ...
669!> \param do_gw ...
670!> \param do_tddfpt ...
671!> \param do_active_space ...
672!> \param do_linear_response ...
673!> \param do_debug_fdiff ...
674!> \param do_mp2 ...
675!> \param do_rpa ...
676!> \param do_bse ...
677!> \param do_wfc_low_scaling ...
678!> \param do_wfc_low_scaling_kpoints ...
679!> \param do_xtb_tblite ...
680! **************************************************************************************************
681 SUBROUTINE restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw, &
682 do_tddfpt, do_active_space, do_linear_response, &
683 do_debug_fdiff, &
684 do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
685 do_wfc_low_scaling_kpoints, do_xtb_tblite)
686 TYPE(kpoint_type), POINTER :: kpoints
687 INTEGER, INTENT(IN) :: method_id
688 LOGICAL, INTENT(IN) :: do_hfx, do_exx, do_gw, do_tddfpt, do_active_space, &
689 do_linear_response, do_debug_fdiff, do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
690 do_wfc_low_scaling_kpoints, do_xtb_tblite
691
692 CHARACTER(LEN=default_string_length) :: kp_scheme, reason
693 LOGICAL :: full_grid, inversion_symmetry_only, &
694 kpoint_symmetry
695
696 reason = unsupported_kpoint_method_reason(method_id, do_gw, do_tddfpt, do_linear_response, &
697 do_mp2, do_bse, do_xtb_tblite)
698 IF (len_trim(reason) > 0) THEN
699 CALL get_kpoint_info(kpoints, kp_scheme=kp_scheme)
700 IF (len_trim(kp_scheme) > 0 .AND. trim(kp_scheme) /= "NONE") THEN
701 IF (trim(reason) == "GW") THEN
702 CALL cp_abort(__location__, &
703 "DFT%KPOINTS are not supported with GW; use "// &
704 "WF_CORRELATION%LOW_SCALING%KPOINTS and RI_RPA%GW%KPOINTS_SELF_ENERGY "// &
705 "for GW k-point sampling.")
706 ELSE
707 CALL cp_abort(__location__, &
708 "DFT%KPOINTS are not supported with "//trim(reason)// &
709 "; remove DFT%KPOINTS for these calculations.")
710 END IF
711 END IF
712 END IF
713 IF (do_active_space) THEN
714 CALL get_kpoint_info(kpoints, kp_scheme=kp_scheme)
715 IF (len_trim(kp_scheme) > 0 .AND. trim(kp_scheme) /= "NONE" .AND. &
716 trim(kp_scheme) /= "GAMMA") THEN
717 CALL cp_abort(__location__, &
718 "Only Gamma-point DFT%KPOINTS are supported with ACTIVE_SPACE; "// &
719 "use SCHEME GAMMA, SCHEME NONE, or remove DFT%KPOINTS.")
720 END IF
721 END IF
722
723 CALL get_kpoint_info(kpoints, symmetry=kpoint_symmetry, full_grid=full_grid, &
724 inversion_symmetry_only=inversion_symmetry_only)
725 IF (.NOT. (kpoint_symmetry .AND. .NOT. full_grid .AND. .NOT. inversion_symmetry_only)) RETURN
726
727 reason = unsupported_atomic_kpoint_symmetry_reason(method_id, do_hfx, do_exx, do_gw, &
728 do_tddfpt, do_active_space, do_linear_response, &
729 do_debug_fdiff, &
730 do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
731 do_wfc_low_scaling_kpoints, do_xtb_tblite)
732 IF (len_trim(reason) == 0) RETURN
733
734 CALL cp_warn(__location__, &
735 "Atomic k-point symmetry is currently not implemented for "//trim(reason)// &
736 "; restricting to inversion/time-reversal symmetry.")
737 CALL set_kpoint_info(kpoints, inversion_symmetry_only=.true.)
738
739 END SUBROUTINE restrict_unsupported_atomic_kpoint_symmetry
740
741! **************************************************************************************************
742!> \brief Return the reason why k-points are not enabled for a method
743!> \param method_id ...
744!> \param do_gw ...
745!> \param do_tddfpt ...
746!> \param do_linear_response ...
747!> \param do_mp2 ...
748!> \param do_bse ...
749!> \param do_xtb_tblite ...
750!> \return reason
751! **************************************************************************************************
752 FUNCTION unsupported_kpoint_method_reason(method_id, do_gw, do_tddfpt, do_linear_response, &
753 do_mp2, do_bse, do_xtb_tblite) RESULT(reason)
754 INTEGER, INTENT(IN) :: method_id
755 LOGICAL, INTENT(IN) :: do_gw, do_tddfpt, do_linear_response, &
756 do_mp2, do_bse, do_xtb_tblite
757 CHARACTER(LEN=default_string_length) :: reason
758
759 reason = ""
760 mark_used(do_gw)
761 mark_used(do_mp2)
762 mark_used(do_xtb_tblite)
763
764 IF (do_bse) THEN
765 reason = "BSE"
766 RETURN
767 END IF
768 IF (do_tddfpt) THEN
769 reason = "TDDFPT/TDDFT"
770 RETURN
771 END IF
772 IF (do_linear_response) THEN
773 reason = "LINEAR_RESPONSE/DFPT"
774 RETURN
775 END IF
776 SELECT CASE (method_id)
777 CASE (do_method_rigpw)
778 reason = "RIGPW"
779 CASE (do_method_ofgpw)
780 reason = "OFGPW"
781 CASE (do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
782 do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_pnnl)
783 reason = "semiempirical methods"
784 CASE DEFAULT
785 reason = ""
786 END SELECT
787
788 END FUNCTION unsupported_kpoint_method_reason
789
790! **************************************************************************************************
791!> \brief Return the reason why atomic k-point symmetry is not enabled
792!> \param method_id ...
793!> \param do_hfx ...
794!> \param do_exx ...
795!> \param do_gw ...
796!> \param do_tddfpt ...
797!> \param do_active_space ...
798!> \param do_linear_response ...
799!> \param do_debug_fdiff ...
800!> \param do_mp2 ...
801!> \param do_rpa ...
802!> \param do_bse ...
803!> \param do_wfc_low_scaling ...
804!> \param do_wfc_low_scaling_kpoints ...
805!> \param do_xtb_tblite ...
806!> \return reason
807! **************************************************************************************************
808 FUNCTION unsupported_atomic_kpoint_symmetry_reason(method_id, do_hfx, do_exx, do_gw, do_tddfpt, &
809 do_active_space, do_linear_response, do_debug_fdiff, &
810 do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
811 do_wfc_low_scaling_kpoints, do_xtb_tblite) RESULT(reason)
812 INTEGER, INTENT(IN) :: method_id
813 LOGICAL, INTENT(IN) :: do_hfx, do_exx, do_gw, do_tddfpt, do_active_space, &
814 do_linear_response, do_debug_fdiff, do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
815 do_wfc_low_scaling_kpoints, do_xtb_tblite
816 CHARACTER(LEN=default_string_length) :: reason
817
818 reason = ""
819 mark_used(do_debug_fdiff)
820 mark_used(do_xtb_tblite)
821
822 SELECT CASE (method_id)
823 CASE (do_method_lrigpw)
824 reason = "LRIGPW"
825 CASE (do_method_rigpw)
826 reason = "RIGPW"
827 CASE (do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
828 do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_pnnl)
829 reason = "semiempirical methods"
830 CASE DEFAULT
831 reason = ""
832 END SELECT
833
834 IF (len_trim(reason) > 0) RETURN
835 IF (do_bse) THEN
836 reason = "BSE"
837 ELSE IF (do_gw) THEN
838 reason = "GW"
839 ELSE IF (do_hfx .OR. do_exx) THEN
840 reason = "HFX/HF"
841 ELSE IF (do_tddfpt) THEN
842 reason = "TDDFPT/TDDFT"
843 ELSE IF (do_active_space) THEN
844 reason = "ACTIVE_SPACE"
845 ELSE IF (do_linear_response) THEN
846 reason = "LINEAR_RESPONSE/DFPT"
847 ELSE IF (do_mp2) THEN
848 reason = "MP2"
849 ELSE IF (do_rpa .AND. do_wfc_low_scaling_kpoints) THEN
850 reason = "LOW_SCALING RPA"
851 ELSE IF (do_wfc_low_scaling) THEN
852 reason = "LOW_SCALING WF_CORRELATION"
853 ELSE IF (do_rpa) THEN
854 reason = "RPA"
855 END IF
856
857 END FUNCTION unsupported_atomic_kpoint_symmetry_reason
858
859! **************************************************************************************************
860!> \brief Initialize the qs environment (subsys)
861!> \param qs_env ...
862!> \param para_env ...
863!> \param subsys ...
864!> \param cell ...
865!> \param cell_ref ...
866!> \param use_ref_cell ...
867!> \param subsys_section ...
868!> \param silent ...
869!> \author Creation (22.05.2000,MK)
870! **************************************************************************************************
871 SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell, subsys_section, &
872 silent)
873
874 TYPE(qs_environment_type), POINTER :: qs_env
875 TYPE(mp_para_env_type), POINTER :: para_env
876 TYPE(qs_subsys_type), POINTER :: subsys
877 TYPE(cell_type), POINTER :: cell, cell_ref
878 LOGICAL, INTENT(in) :: use_ref_cell
879 TYPE(section_vals_type), POINTER :: subsys_section
880 LOGICAL, INTENT(in), OPTIONAL :: silent
881
882 CHARACTER(len=*), PARAMETER :: routinen = 'qs_init_subsys'
883
884 CHARACTER(len=2) :: element_symbol
885 INTEGER :: gfn_type, handle, ikind, ispin, iw, lmax_sphere, maxl, maxlgto, maxlgto_lri, &
886 maxlgto_nuc, maxlppl, maxlppnl, method_id, multiplicity, my_ival, n_ao, n_mo_add, natom, &
887 nelectron, ngauss, nkind, output_unit, sort_basis, tnadd_method
888 INTEGER, DIMENSION(2) :: n_mo, nelectron_spin
889 INTEGER, DIMENSION(5) :: occ
890 INTEGER, DIMENSION(:), POINTER :: mo_index_range
891 LOGICAL :: all_potential_present, be_silent, cneo_potential_present, do_kpoints, do_ri_hfx, &
892 do_ri_mp2, do_ri_rpa, do_ri_sos_mp2, do_rpa_ri_exx, do_wfc_im_time, e1terms, &
893 has_unit_metric, lribas, mp2_present, orb_gradient, paw_atom
894 REAL(kind=dp) :: alpha, ccore, ewald_rcut, fxx, maxocc, &
895 rc, rcut, total_zeff_corr, &
896 verlet_skin, zeff_correction
897 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
898 TYPE(cp_logger_type), POINTER :: logger
899 TYPE(dft_control_type), POINTER :: dft_control
900 TYPE(dftb_control_type), POINTER :: dftb_control
901 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
902 TYPE(ewald_environment_type), POINTER :: ewald_env
903 TYPE(ewald_pw_type), POINTER :: ewald_pw
904 TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env
905 TYPE(gapw_control_type), POINTER :: gapw_control
906 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, &
907 rhoin_basis, ri_aux_basis_set, &
908 ri_hfx_basis, ri_xas_basis, &
909 tmp_basis_set
910 TYPE(harris_type), POINTER :: harris_env
911 TYPE(local_rho_type), POINTER :: local_rho_set
912 TYPE(lri_environment_type), POINTER :: lri_env
913 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
914 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
915 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
916 TYPE(mp2_type), POINTER :: mp2_env
917 TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole
918 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
919 TYPE(pw_env_type), POINTER :: pw_env
920 TYPE(qs_control_type), POINTER :: qs_control
921 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
922 POINTER :: dftb_potential
923 TYPE(qs_dispersion_type), POINTER :: dispersion_env
924 TYPE(qs_energy_type), POINTER :: energy
925 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
926 TYPE(qs_gcp_type), POINTER :: gcp_env
927 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
928 TYPE(qs_kind_type), POINTER :: qs_kind
929 TYPE(qs_ks_env_type), POINTER :: ks_env
930 TYPE(qs_wf_history_type), POINTER :: wf_history
931 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
932 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
933 TYPE(scf_control_type), POINTER :: scf_control
934 TYPE(se_taper_type), POINTER :: se_taper
935 TYPE(section_vals_type), POINTER :: dft_section, et_coupling_section, et_ddapc_section, &
936 ewald_section, harris_section, lri_section, mp2_section, nl_section, poisson_section, &
937 pp_section, print_section, qs_section, rixs_section, se_section, tddfpt_section, &
938 xc_section
939 TYPE(semi_empirical_control_type), POINTER :: se_control
940 TYPE(semi_empirical_si_type), POINTER :: se_store_int_env
941 TYPE(xtb_control_type), POINTER :: xtb_control
942
943 CALL timeset(routinen, handle)
944 NULLIFY (logger)
945 logger => cp_get_default_logger()
946 output_unit = cp_logger_get_default_io_unit(logger)
947
948 be_silent = .false.
949 IF (PRESENT(silent)) be_silent = silent
950
951 CALL cite_reference(cp2kqs2020)
952
953 ! Initialise the Quickstep environment
954 NULLIFY (mos, se_taper)
955 NULLIFY (dft_control)
956 NULLIFY (energy)
957 NULLIFY (force)
958 NULLIFY (local_molecules)
959 NULLIFY (local_particles)
960 NULLIFY (scf_control)
961 NULLIFY (dft_section)
962 NULLIFY (et_coupling_section)
963 NULLIFY (ks_env)
964 NULLIFY (mos_last_converged)
965 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
966 qs_section => section_vals_get_subs_vals(dft_section, "QS")
967 et_coupling_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%ET_COUPLING")
968 ! reimplemented TDDFPT
969 tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
970 rixs_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%RIXS")
971
972 CALL qs_subsys_get(subsys, particle_set=particle_set, &
973 qs_kind_set=qs_kind_set, &
974 atomic_kind_set=atomic_kind_set, &
975 molecule_set=molecule_set, &
976 molecule_kind_set=molecule_kind_set)
977
978 ! Read the input section with the DFT control parameters
979 CALL read_dft_control(dft_control, dft_section)
980
981 ! Set periodicity flag
982 dft_control%qs_control%periodicity = sum(cell%perd)
983
984 ! Read the input section with the Quickstep control parameters
985 CALL read_qs_section(dft_control%qs_control, qs_section)
986
987 ! Print the Quickstep program banner (copyright and version number)
988 IF (.NOT. be_silent) THEN
989 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PROGRAM_BANNER", extension=".Log")
990 CALL section_vals_val_get(qs_section, "METHOD", i_val=method_id)
991 SELECT CASE (method_id)
992 CASE DEFAULT
993 CALL qs_header(iw)
994 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
995 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
996 CALL se_header(iw)
997 CASE (do_method_dftb)
998 CALL dftb_header(iw)
999 CASE (do_method_xtb)
1000 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1001 CALL tblite_header(iw, dft_control%qs_control%xtb_control%tblite_method)
1002 ELSE
1003 gfn_type = dft_control%qs_control%xtb_control%gfn_type
1004 CALL xtb_header(iw, gfn_type)
1005 END IF
1006 END SELECT
1007 CALL cp_print_key_finished_output(iw, logger, dft_section, &
1008 "PRINT%PROGRAM_BANNER")
1009 END IF
1010
1011 IF (dft_control%do_sccs .AND. dft_control%qs_control%gapw) THEN
1012 cpabort("SCCS is not yet implemented with GAPW")
1013 END IF
1014 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
1015 IF (do_kpoints) THEN
1016 ! reset some of the settings for wfn extrapolation for kpoints
1017 SELECT CASE (dft_control%qs_control%wf_interpolation_method_nr)
1018 CASE (wfi_linear_wf_method_nr, wfi_linear_ps_method_nr, &
1019 wfi_gext_proj_nr, wfi_gext_proj_qtr_nr)
1020 CALL cp_warn(__location__, "Linear WFN-based extrapolation methods are not "// &
1021 "implemented for k-points. Switching to USE_PREV_WF.")
1022 dft_control%qs_control%wf_interpolation_method_nr = wfi_use_prev_wf_method_nr
1023 END SELECT
1024 END IF
1025
1026 ! Check if any kind of electron transfer calculation has to be performed
1027 CALL section_vals_val_get(et_coupling_section, "TYPE_OF_CONSTRAINT", i_val=my_ival)
1028 dft_control%qs_control%et_coupling_calc = .false.
1029 IF (my_ival == do_et_ddapc) THEN
1030 et_ddapc_section => section_vals_get_subs_vals(et_coupling_section, "DDAPC_RESTRAINT_A")
1031 dft_control%qs_control%et_coupling_calc = .true.
1032 dft_control%qs_control%ddapc_restraint = .true.
1033 CALL read_ddapc_section(dft_control%qs_control, ddapc_restraint_section=et_ddapc_section)
1034 END IF
1035
1036 CALL read_mgrid_section(dft_control%qs_control, dft_section)
1037
1038 ! Reimplemented TDDFPT
1039 CALL read_tddfpt2_control(dft_control%tddfpt2_control, tddfpt_section, dft_control%qs_control)
1040
1041 ! RIXS
1042 CALL section_vals_get(rixs_section, explicit=qs_env%do_rixs)
1043 IF (qs_env%do_rixs) THEN
1044 CALL read_rixs_control(dft_control%rixs_control, rixs_section, dft_control%qs_control)
1045 END IF
1046
1047 ! Create relativistic control section
1048 block
1049 TYPE(rel_control_type), POINTER :: rel_control
1050 ALLOCATE (rel_control)
1051 CALL rel_c_create(rel_control)
1052 CALL rel_c_read_parameters(rel_control, dft_section)
1053 CALL set_qs_env(qs_env, rel_control=rel_control)
1054 END block
1055
1056 ! Read DFTB parameter files
1057 IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1058 NULLIFY (ewald_env, ewald_pw, dftb_potential)
1059 dftb_control => dft_control%qs_control%dftb_control
1060 CALL qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, &
1061 subsys_section=subsys_section, para_env=para_env)
1062 CALL set_qs_env(qs_env, dftb_potential=dftb_potential)
1063 ! check for Ewald
1064 IF (dftb_control%do_ewald) THEN
1065 ALLOCATE (ewald_env)
1066 CALL ewald_env_create(ewald_env, para_env)
1067 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1068 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1069 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1070 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
1071 CALL get_qs_kind_set(qs_kind_set, basis_rcut=ewald_rcut)
1072 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
1073 cell_periodic=cell%perd)
1074 ALLOCATE (ewald_pw)
1075 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
1076 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
1077 END IF
1078 ELSEIF (dft_control%qs_control%method_id == do_method_xtb) THEN
1079 ! Read xTB parameter file
1080 xtb_control => dft_control%qs_control%xtb_control
1081 CALL get_qs_env(qs_env, nkind=nkind)
1082 IF (xtb_control%do_tblite) THEN
1083 ! put geometry to tblite
1084 CALL tb_init_geometry(qs_env, qs_env%tb_tblite)
1085 ! select tblite method
1086 CALL tb_set_calculator(qs_env%tb_tblite, xtb_control%tblite_method)
1087 !set up wave function
1088 CALL tb_init_wf(qs_env%tb_tblite)
1089 !get basis set
1090 DO ikind = 1, nkind
1091 qs_kind => qs_kind_set(ikind)
1092 ! Setup proper xTB parameters
1093 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
1094 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
1095 ! Set default parameters
1096 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
1097
1098 NULLIFY (tmp_basis_set)
1099 CALL tb_get_basis(qs_env%tb_tblite, tmp_basis_set, element_symbol, qs_kind%xtb_parameter, occ)
1100 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
1101 CALL set_xtb_atom_param(qs_kind%xtb_parameter, occupation=occ)
1102
1103 !setting the potential for the computation
1104 zeff_correction = 0.0_dp
1105 CALL init_potential(qs_kind%all_potential, itype="BARE", &
1106 zeff=real(sum(occ), dp), zeff_correction=zeff_correction)
1107 END DO
1108 ELSE
1109 NULLIFY (ewald_env, ewald_pw)
1110 DO ikind = 1, nkind
1111 qs_kind => qs_kind_set(ikind)
1112 ! Setup proper xTB parameters
1113 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
1114 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
1115 ! Set default parameters
1116 gfn_type = dft_control%qs_control%xtb_control%gfn_type
1117 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
1118 CALL xtb_parameters_init(qs_kind%xtb_parameter, gfn_type, element_symbol, &
1119 xtb_control%parameter_file_path, xtb_control%parameter_file_name, &
1120 para_env)
1121 ! set dependent parameters
1122 CALL xtb_parameters_set(qs_kind%xtb_parameter)
1123 ! Generate basis set
1124 NULLIFY (tmp_basis_set)
1125 IF (qs_kind%xtb_parameter%z == 1) THEN
1126 ! special case hydrogen
1127 ngauss = xtb_control%h_sto_ng
1128 ELSE
1129 ngauss = xtb_control%sto_ng
1130 END IF
1131 IF (qs_kind%xtb_parameter%defined) THEN
1132 CALL init_xtb_basis(qs_kind%xtb_parameter, tmp_basis_set, ngauss)
1133 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
1134 ELSE
1135 CALL set_qs_kind(qs_kind, ghost=.true.)
1136 IF (ASSOCIATED(qs_kind%all_potential)) THEN
1137 DEALLOCATE (qs_kind%all_potential%elec_conf)
1138 DEALLOCATE (qs_kind%all_potential)
1139 END IF
1140 END IF
1141 ! potential
1142 IF (qs_kind%xtb_parameter%defined) THEN
1143 zeff_correction = 0.0_dp
1144 CALL init_potential(qs_kind%all_potential, itype="BARE", &
1145 zeff=qs_kind%xtb_parameter%zeff, zeff_correction=zeff_correction)
1146 CALL get_potential(qs_kind%all_potential, alpha_core_charge=alpha)
1147 ccore = qs_kind%xtb_parameter%zeff*sqrt((alpha/pi)**3)
1148 CALL set_potential(qs_kind%all_potential, ccore_charge=ccore)
1149 qs_kind%xtb_parameter%zeff = qs_kind%xtb_parameter%zeff - zeff_correction
1150 END IF
1151 END DO
1152 !
1153 ! set repulsive potential range
1154 !
1155 ALLOCATE (xtb_control%rcpair(nkind, nkind))
1156 CALL xtb_pp_radius(qs_kind_set, xtb_control%rcpair, xtb_control%eps_pair, xtb_control%kf)
1157 ! check for Ewald
1158 IF (xtb_control%do_ewald) THEN
1159 ALLOCATE (ewald_env)
1160 CALL ewald_env_create(ewald_env, para_env)
1161 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1162 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1163 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1164 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
1165 IF (gfn_type == 0) THEN
1166 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
1167 silent=silent, pset="EEQ", cell_periodic=cell%perd)
1168 ELSE
1169 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
1170 silent=silent, cell_periodic=cell%perd)
1171 END IF
1172 ALLOCATE (ewald_pw)
1173 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
1174 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
1175 END IF
1176 END IF
1177 END IF
1178 ! lri or ri env initialization
1179 lri_section => section_vals_get_subs_vals(qs_section, "LRIGPW")
1180 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1181 dft_control%qs_control%lri_optbas .OR. &
1182 dft_control%qs_control%method_id == do_method_rigpw) THEN
1183 CALL lri_env_init(lri_env, lri_section)
1184 CALL set_qs_env(qs_env, lri_env=lri_env)
1185 END IF
1186
1187 ! Check basis and fill in missing parts
1188 CALL check_qs_kind_set(qs_kind_set, dft_control, subsys_section=subsys_section)
1189
1190 ! Check that no all-electron potential is present if GPW or GAPW_XC
1191 CALL get_qs_kind_set(qs_kind_set, all_potential_present=all_potential_present)
1192 IF ((dft_control%qs_control%method_id == do_method_gpw) .OR. &
1193 (dft_control%qs_control%method_id == do_method_gapw_xc) .OR. &
1194 (dft_control%qs_control%method_id == do_method_ofgpw)) THEN
1195 IF (all_potential_present) THEN
1196 cpabort("All-electron calculations with GPW, GAPW_XC, and OFGPW are not implemented")
1197 END IF
1198 END IF
1199
1200 ! Check that no cneo potential is present if not GAPW
1201 CALL get_qs_kind_set(qs_kind_set, cneo_potential_present=cneo_potential_present)
1202 IF (cneo_potential_present .AND. &
1203 dft_control%qs_control%method_id /= do_method_gapw) THEN
1204 cpabort("CNEO calculations require GAPW method")
1205 END IF
1206
1207 ! DFT+U
1208 CALL get_qs_kind_set(qs_kind_set, dft_plus_u_atom_present=dft_control%dft_plus_u)
1209
1210 IF (dft_control%do_admm) THEN
1211 ! Check if ADMM basis is available
1212 CALL get_qs_env(qs_env, nkind=nkind)
1213 DO ikind = 1, nkind
1214 NULLIFY (aux_fit_basis)
1215 qs_kind => qs_kind_set(ikind)
1216 CALL get_qs_kind(qs_kind, basis_set=aux_fit_basis, basis_type="AUX_FIT")
1217 IF (.NOT. (ASSOCIATED(aux_fit_basis))) THEN
1218 ! AUX_FIT basis set is not available
1219 cpabort("AUX_FIT basis set is not defined. ")
1220 END IF
1221 END DO
1222 END IF
1223
1224 lribas = .false.
1225 e1terms = .false.
1226 IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1227 lribas = .true.
1228 CALL get_qs_env(qs_env, lri_env=lri_env)
1229 e1terms = lri_env%exact_1c_terms
1230 END IF
1231 IF (dft_control%qs_control%do_kg) THEN
1232 CALL section_vals_val_get(dft_section, "KG_METHOD%TNADD_METHOD", i_val=tnadd_method)
1233 IF (tnadd_method == kg_tnadd_embed_ri) lribas = .true.
1234 END IF
1235 IF (lribas) THEN
1236 ! Check if LRI_AUX basis is available, auto-generate if needed
1237 CALL get_qs_env(qs_env, nkind=nkind)
1238 DO ikind = 1, nkind
1239 NULLIFY (lri_aux_basis)
1240 qs_kind => qs_kind_set(ikind)
1241 CALL get_qs_kind(qs_kind, basis_set=lri_aux_basis, basis_type="LRI_AUX")
1242 IF (.NOT. (ASSOCIATED(lri_aux_basis))) THEN
1243 ! LRI_AUX basis set is not yet loaded
1244 CALL cp_warn(__location__, "Automatic Generation of LRI_AUX basis. "// &
1245 "This is experimental code.")
1246 ! Generate a default basis
1247 CALL create_lri_aux_basis_set(lri_aux_basis, qs_kind, dft_control%auto_basis_lri_aux, e1terms)
1248 CALL add_basis_set_to_container(qs_kind%basis_sets, lri_aux_basis, "LRI_AUX")
1249 END IF
1250 END DO
1251 END IF
1252
1253 CALL section_vals_val_get(qs_env%input, "DFT%XC%HF%RI%_SECTION_PARAMETERS_", l_val=do_ri_hfx)
1254 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF%RI%_SECTION_PARAMETERS_", &
1255 l_val=do_rpa_ri_exx)
1256 IF (do_ri_hfx .OR. do_rpa_ri_exx) THEN
1257 CALL get_qs_env(qs_env, nkind=nkind)
1258 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
1259 DO ikind = 1, nkind
1260 NULLIFY (ri_hfx_basis)
1261 qs_kind => qs_kind_set(ikind)
1262 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_hfx_basis, &
1263 basis_type="RI_HFX")
1264 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
1265 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1266 IF (dft_control%do_admm) THEN
1267 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
1268 basis_type="AUX_FIT", basis_sort=sort_basis)
1269 ELSE
1270 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
1271 basis_sort=sort_basis)
1272 END IF
1273 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HFX")
1274 END IF
1275 END DO
1276 END IF
1277
1278 IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1279 ! Check if RI_HXC basis is available, auto-generate if needed
1280 CALL get_qs_env(qs_env, nkind=nkind)
1281 DO ikind = 1, nkind
1282 NULLIFY (ri_hfx_basis)
1283 qs_kind => qs_kind_set(ikind)
1284 CALL get_qs_kind(qs_kind, basis_set=ri_hfx_basis, basis_type="RI_HXC")
1285 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
1286 ! Generate a default basis
1287 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hxc)
1288 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HXC")
1289 END IF
1290 END DO
1291 END IF
1292
1293 ! Harris method
1294 NULLIFY (harris_env)
1295 CALL section_vals_val_get(dft_section, "HARRIS_METHOD%_SECTION_PARAMETERS_", &
1296 l_val=qs_env%harris_method)
1297 harris_section => section_vals_get_subs_vals(dft_section, "HARRIS_METHOD")
1298 CALL harris_env_create(qs_env, harris_env, harris_section)
1299 CALL set_qs_env(qs_env, harris_env=harris_env)
1300 !
1301 IF (qs_env%harris_method) THEN
1302 CALL get_qs_env(qs_env, nkind=nkind)
1303 ! Check if RI_HXC basis is available, auto-generate if needed
1304 DO ikind = 1, nkind
1305 NULLIFY (tmp_basis_set)
1306 qs_kind => qs_kind_set(ikind)
1307 CALL get_qs_kind(qs_kind, basis_set=rhoin_basis, basis_type="RHOIN")
1308 IF (.NOT. (ASSOCIATED(rhoin_basis))) THEN
1309 ! Generate a default basis
1310 CALL create_ri_aux_basis_set(tmp_basis_set, qs_kind, dft_control%auto_basis_ri_hxc)
1311 IF (qs_env%harris_env%density_source == hden_atomic) THEN
1312 CALL create_primitive_basis_set(tmp_basis_set, rhoin_basis, lmax=0)
1313 CALL deallocate_gto_basis_set(tmp_basis_set)
1314 ELSE
1315 rhoin_basis => tmp_basis_set
1316 END IF
1317 CALL add_basis_set_to_container(qs_kind%basis_sets, rhoin_basis, "RHOIN")
1318 END IF
1319 END DO
1320 END IF
1321
1322 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
1323 CALL section_vals_get(mp2_section, explicit=mp2_present)
1324 IF (mp2_present) THEN
1325
1326 ! basis should be sorted for imaginary time RPA/GW
1327 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
1328 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
1329 l_val=do_wfc_im_time)
1330
1331 IF (do_wfc_im_time .AND. sort_basis /= basis_sort_zet) THEN
1332 CALL cp_warn(__location__, &
1333 "Low-scaling RPA requires SORT_BASIS EXP keyword (in DFT input section) for good performance")
1334 END IF
1335
1336 ! Check if RI_AUX basis (for MP2/RPA) is given, auto-generate if not
1337 CALL mp2_env_create(qs_env%mp2_env)
1338 CALL get_qs_env(qs_env, mp2_env=mp2_env, nkind=nkind)
1339 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", l_val=do_ri_mp2)
1340 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", l_val=do_ri_sos_mp2)
1341 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", l_val=do_ri_rpa)
1342 IF (do_ri_mp2 .OR. do_ri_sos_mp2 .OR. do_ri_rpa) THEN
1343 DO ikind = 1, nkind
1344 NULLIFY (ri_aux_basis_set)
1345 qs_kind => qs_kind_set(ikind)
1346 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_aux_basis_set, &
1347 basis_type="RI_AUX")
1348 IF (.NOT. (ASSOCIATED(ri_aux_basis_set))) THEN
1349 ! RI_AUX basis set is not yet loaded
1350 ! Generate a default basis
1351 CALL create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, dft_control%auto_basis_ri_aux, basis_sort=sort_basis)
1352 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_aux_basis_set, "RI_AUX")
1353 ! Add a flag, which allows to check if the basis was generated
1354 ! when applying ERI_METHOD OS to mp2, ri-rpa, gw etc
1355 qs_env%mp2_env%ri_aux_auto_generated = .true.
1356 END IF
1357 END DO
1358 END IF
1359
1360 END IF
1361
1362 IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1363 ! Check if RI_XAS basis is given, auto-generate if not
1364 CALL get_qs_env(qs_env, nkind=nkind)
1365 DO ikind = 1, nkind
1366 NULLIFY (ri_xas_basis)
1367 qs_kind => qs_kind_set(ikind)
1368 CALL get_qs_kind(qs_kind, basis_set=ri_xas_basis, basis_type="RI_XAS")
1369 IF (.NOT. ASSOCIATED(ri_xas_basis)) THEN
1370 ! Generate a default basis
1371 CALL create_ri_aux_basis_set(ri_xas_basis, qs_kind, dft_control%auto_basis_ri_xas)
1372 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_xas_basis, "RI_XAS")
1373 END IF
1374 END DO
1375 END IF
1376
1377 ! Initialize the spherical harmonics and the orbital transformation matrices
1378 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto, maxlppl=maxlppl, maxlppnl=maxlppnl)
1379
1380 ! CNEO nuclear basis contributes to GAPW rho0
1381 IF (cneo_potential_present) THEN
1382 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_nuc, basis_type="NUC")
1383 maxlgto = max(maxlgto, maxlgto_nuc)
1384 END IF
1385 lmax_sphere = dft_control%qs_control%gapw_control%lmax_sphere
1386 IF (lmax_sphere < 0) THEN
1387 lmax_sphere = 2*maxlgto
1388 dft_control%qs_control%gapw_control%lmax_sphere = lmax_sphere
1389 END IF
1390 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
1391 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="LRI_AUX")
1392 !take maxlgto from lri basis if larger (usually)
1393 maxlgto = max(maxlgto, maxlgto_lri)
1394 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1395 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_HXC")
1396 maxlgto = max(maxlgto, maxlgto_lri)
1397 END IF
1398 IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1399 !done as a precaution
1400 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_XAS")
1401 maxlgto = max(maxlgto, maxlgto_lri)
1402 END IF
1403 maxl = max(2*maxlgto, maxlppl, maxlppnl, lmax_sphere) + 1
1404
1405 CALL init_orbital_pointers(maxl)
1406
1407 CALL init_spherical_harmonics(maxl, 0)
1408
1409 ! Initialise the qs_kind_set
1410 CALL init_qs_kind_set(qs_kind_set)
1411
1412 ! Initialise GAPW soft basis and projectors
1413 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1414 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1415 qs_control => dft_control%qs_control
1416 CALL init_gapw_basis_set(qs_kind_set, qs_control, qs_env%input)
1417 END IF
1418
1419 ! Initialise CNEO nuclear soft basis
1420 IF (cneo_potential_present) THEN
1421 CALL init_cneo_basis_set(qs_kind_set, qs_control)
1422 END IF
1423
1424 ! Initialize the pretabulation for the calculation of the
1425 ! incomplete Gamma function F_n(t) after McMurchie-Davidson
1426 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1427 maxl = max(3*maxlgto + 1, 0)
1428 CALL init_md_ftable(maxl)
1429
1430 ! Initialize the atomic interaction radii
1431 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1432 !
1433 IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1434 IF (.NOT. dft_control%qs_control%xtb_control%do_tblite) THEN
1435 ! cutoff radius
1436 CALL get_qs_env(qs_env, nkind=nkind)
1437 DO ikind = 1, nkind
1438 qs_kind => qs_kind_set(ikind)
1439 IF (qs_kind%xtb_parameter%defined) THEN
1440 CALL get_qs_kind(qs_kind, basis_set=tmp_basis_set)
1441 rcut = xtb_control%coulomb_sr_cut
1442 fxx = 2.0_dp*xtb_control%coulomb_sr_eps*qs_kind%xtb_parameter%eta**2
1443 fxx = 0.80_dp*(1.0_dp/fxx)**0.3333_dp
1444 rcut = min(rcut, xtb_control%coulomb_sr_cut)
1445 qs_kind%xtb_parameter%rcut = min(rcut, fxx)
1446 ELSE
1447 qs_kind%xtb_parameter%rcut = 0.0_dp
1448 END IF
1449 END DO
1450 END IF
1451 END IF
1452
1453 IF (.NOT. be_silent) THEN
1454 CALL write_pgf_orb_radii("orb", atomic_kind_set, qs_kind_set, subsys_section)
1455 CALL write_pgf_orb_radii("aux", atomic_kind_set, qs_kind_set, subsys_section)
1456 CALL write_pgf_orb_radii("lri", atomic_kind_set, qs_kind_set, subsys_section)
1457 CALL write_pgf_orb_radii("nuc", atomic_kind_set, qs_kind_set, subsys_section)
1458 CALL write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
1459 CALL write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1460 CALL write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1461 CALL write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
1462 END IF
1463
1464 ! Distribute molecules and atoms using the new data structures
1465 CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1466 particle_set=particle_set, &
1467 local_particles=local_particles, &
1468 molecule_kind_set=molecule_kind_set, &
1469 molecule_set=molecule_set, &
1470 local_molecules=local_molecules, &
1471 force_env_section=qs_env%input)
1472
1473 ! SCF parameters
1474 ALLOCATE (scf_control)
1475 ! set (non)-self consistency
1476 IF (dft_control%qs_control%dftb) THEN
1477 scf_control%non_selfconsistent = .NOT. dft_control%qs_control%dftb_control%self_consistent
1478 END IF
1479 IF (dft_control%qs_control%xtb) THEN
1480 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1481 scf_control%non_selfconsistent = .false.
1482 ELSE
1483 scf_control%non_selfconsistent = (dft_control%qs_control%xtb_control%gfn_type == 0)
1484 END IF
1485 END IF
1486 IF (qs_env%harris_method) THEN
1487 scf_control%non_selfconsistent = .true.
1488 END IF
1489 CALL scf_c_create(scf_control)
1490 CALL scf_c_read_parameters(scf_control, dft_section)
1491
1492 ! Allocate the data structure for Quickstep energies
1493 CALL allocate_qs_energy(energy)
1494
1495 ! Check for orthogonal basis
1496 has_unit_metric = .false.
1497 IF (dft_control%qs_control%semi_empirical) THEN
1498 IF (dft_control%qs_control%se_control%orthogonal_basis) has_unit_metric = .true.
1499 END IF
1500 IF (dft_control%qs_control%dftb) THEN
1501 IF (dft_control%qs_control%dftb_control%orthogonal_basis) has_unit_metric = .true.
1502 END IF
1503 CALL set_qs_env(qs_env, has_unit_metric=has_unit_metric)
1504
1505 ! Activate the interpolation
1506 CALL wfi_create(wf_history, &
1507 interpolation_method_nr= &
1508 dft_control%qs_control%wf_interpolation_method_nr, &
1509 extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
1510 has_unit_metric=has_unit_metric)
1511
1512 ! Set the current Quickstep environment
1513 CALL set_qs_env(qs_env=qs_env, &
1514 scf_control=scf_control, &
1515 wf_history=wf_history)
1516
1517 CALL qs_subsys_set(subsys, &
1518 cell_ref=cell_ref, &
1519 use_ref_cell=use_ref_cell, &
1520 energy=energy, &
1521 force=force)
1522
1523 CALL get_qs_env(qs_env, ks_env=ks_env)
1524 CALL set_ks_env(ks_env, dft_control=dft_control)
1525
1526 CALL qs_subsys_set(subsys, local_molecules=local_molecules, &
1527 local_particles=local_particles, cell=cell)
1528
1529 CALL distribution_1d_release(local_particles)
1530 CALL distribution_1d_release(local_molecules)
1531 CALL wfi_release(wf_history)
1532
1533 CALL get_qs_env(qs_env=qs_env, &
1534 atomic_kind_set=atomic_kind_set, &
1535 dft_control=dft_control, &
1536 scf_control=scf_control)
1537
1538 ! Decide what conditions need mo_derivs
1539 ! right now, this only appears to be OT
1540 IF (dft_control%qs_control%do_ls_scf .OR. &
1541 dft_control%qs_control%do_almo_scf) THEN
1542 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1543 ELSE
1544 IF (scf_control%use_ot) THEN
1545 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.true.)
1546 ELSE
1547 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1548 END IF
1549 END IF
1550
1551 ! XXXXXXX this is backwards XXXXXXXX
1552 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1553 IF (.NOT. scf_control%smear%do_smear) THEN
1554 ! set tblite default smearing
1555 scf_control%smear%do_smear = .true.
1556 scf_control%smear%method = smear_fermi_dirac
1557 scf_control%smear%electronic_temperature = 300._dp/kelvin
1558 scf_control%smear%eps_fermi_dirac = 1.e-6_dp
1559 END IF
1560 END IF
1561 dft_control%smear = scf_control%smear%do_smear
1562
1563 ! Periodic efield needs equal occupation and orbital gradients
1564 IF (.NOT. (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb)) THEN
1565 IF (dft_control%apply_period_efield) THEN
1566 CALL get_qs_env(qs_env=qs_env, requires_mo_derivs=orb_gradient)
1567 IF (.NOT. orb_gradient) THEN
1568 CALL cp_abort(__location__, "Periodic Efield needs orbital gradient and direct optimization."// &
1569 " Use the OT optimization method.")
1570 END IF
1571 IF (dft_control%smear) THEN
1572 CALL cp_abort(__location__, "Periodic Efield needs equal occupation numbers."// &
1573 " Smearing option is not possible.")
1574 END IF
1575 END IF
1576 END IF
1577
1578 ! Initialize the GAPW local densities and potentials
1579 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1580 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1581 ! Allocate and initialize the set of atomic densities
1582 NULLIFY (rho_atom_set)
1583 gapw_control => dft_control%qs_control%gapw_control
1584 CALL init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
1585 CALL set_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
1586 IF (dft_control%qs_control%method_id /= do_method_gapw_xc) THEN
1587 CALL get_qs_env(qs_env=qs_env, local_rho_set=local_rho_set, natom=natom)
1588 ! Allocate and initialize the compensation density rho0
1589 CALL init_rho0(local_rho_set, qs_env, gapw_control)
1590 ! Allocate and Initialize the local coulomb term
1591 CALL init_coulomb_local(qs_env%hartree_local, natom)
1592 END IF
1593 ! NLCC
1594 CALL init_gapw_nlcc(qs_kind_set)
1595 ! Accurate XC integration
1596 IF (gapw_control%accurate_xcint) THEN
1597 cpassert(.NOT. ASSOCIATED(gapw_control%aw))
1598 CALL get_qs_env(qs_env, nkind=nkind)
1599 ALLOCATE (gapw_control%aw(nkind))
1600 alpha = gapw_control%aweights
1601 DO ikind = 1, nkind
1602 qs_kind => qs_kind_set(ikind)
1603 CALL get_qs_kind(qs_kind, hard_radius=rc, paw_atom=paw_atom)
1604 IF (paw_atom) THEN
1605 gapw_control%aw(ikind) = alpha*(1.2_dp/rc)**2
1606 ELSE
1607 gapw_control%aw(ikind) = 0.0_dp
1608 END IF
1609 END DO
1610 END IF
1611 ELSE IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1612 ! allocate local ri environment
1613 ! nothing to do here?
1614 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1615 ! allocate ri environment
1616 ! nothing to do here?
1617 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1618 NULLIFY (se_store_int_env, se_nddo_mpole, se_nonbond_env)
1619 natom = SIZE(particle_set)
1620 se_section => section_vals_get_subs_vals(qs_section, "SE")
1621 se_control => dft_control%qs_control%se_control
1622
1623 ! Make the cutoff radii choice a bit smarter
1624 CALL se_cutoff_compatible(se_control, se_section, cell, output_unit)
1625
1626 SELECT CASE (dft_control%qs_control%method_id)
1627 CASE DEFAULT
1628 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1629 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1630 ! Neighbor lists have to be MAX(interaction range, orbital range)
1631 ! set new kind radius
1632 CALL init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
1633 END SELECT
1634 ! Initialize to zero the max multipole to treat in the EWALD scheme..
1635 se_control%max_multipole = do_multipole_none
1636 ! check for Ewald
1637 IF (se_control%do_ewald .OR. se_control%do_ewald_gks) THEN
1638 ALLOCATE (ewald_env)
1639 CALL ewald_env_create(ewald_env, para_env)
1640 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1641 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1642 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1643 print_section => section_vals_get_subs_vals(qs_env%input, &
1644 "PRINT%GRID_INFORMATION")
1645 CALL read_ewald_section(ewald_env, ewald_section)
1646 ! Create ewald grids
1647 ALLOCATE (ewald_pw)
1648 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, &
1649 print_section=print_section)
1650 ! Initialize ewald grids
1651 CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
1652 ! Setup the nonbond environment (real space part of Ewald)
1653 CALL ewald_env_get(ewald_env, rcut=ewald_rcut)
1654 ! Setup the maximum level of multipoles to be treated in the periodic SE scheme
1655 IF (se_control%do_ewald) THEN
1656 CALL ewald_env_get(ewald_env, max_multipole=se_control%max_multipole)
1657 END IF
1658 CALL section_vals_val_get(se_section, "NEIGHBOR_LISTS%VERLET_SKIN", &
1659 r_val=verlet_skin)
1660 ALLOCATE (se_nonbond_env)
1661 CALL fist_nonbond_env_create(se_nonbond_env, atomic_kind_set, do_nonbonded=.true., &
1662 do_electrostatics=.true., verlet_skin=verlet_skin, ewald_rcut=ewald_rcut, &
1663 ei_scale14=0.0_dp, vdw_scale14=0.0_dp, shift_cutoff=.false.)
1664 ! Create and Setup NDDO multipole environment
1665 CALL nddo_mpole_setup(se_nddo_mpole, natom)
1666 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw, &
1667 se_nonbond_env=se_nonbond_env, se_nddo_mpole=se_nddo_mpole)
1668 ! Handle the residual integral part 1/R^3
1669 CALL semi_empirical_expns3_setup(qs_kind_set, se_control, &
1670 dft_control%qs_control%method_id)
1671 END IF
1672 ! Taper function
1673 CALL se_taper_create(se_taper, se_control%integral_screening, se_control%do_ewald, &
1674 se_control%taper_cou, se_control%range_cou, &
1675 se_control%taper_exc, se_control%range_exc, &
1676 se_control%taper_scr, se_control%range_scr, &
1677 se_control%taper_lrc, se_control%range_lrc)
1678 CALL set_qs_env(qs_env, se_taper=se_taper)
1679 ! Store integral environment
1680 CALL semi_empirical_si_create(se_store_int_env, se_section)
1681 CALL set_qs_env(qs_env, se_store_int_env=se_store_int_env)
1682 END IF
1683
1684 ! Initialize possible dispersion parameters
1685 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1686 dft_control%qs_control%method_id == do_method_gapw .OR. &
1687 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1688 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1689 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1690 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1691 ALLOCATE (dispersion_env)
1692 NULLIFY (xc_section)
1693 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1694 CALL qs_dispersion_env_set(dispersion_env, xc_section)
1695 IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
1696 NULLIFY (pp_section)
1697 pp_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%PAIR_POTENTIAL")
1698 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
1699 ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
1700 NULLIFY (nl_section)
1701 nl_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%NON_LOCAL")
1702 CALL qs_dispersion_nonloc_init(dispersion_env, para_env)
1703 END IF
1704 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1705 ELSE IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1706 ALLOCATE (dispersion_env)
1707 ! set general defaults
1708 dispersion_env%doabc = .false.
1709 dispersion_env%c9cnst = .false.
1710 dispersion_env%lrc = .false.
1711 dispersion_env%srb = .false.
1712 dispersion_env%verbose = .false.
1713 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1714 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1715 dispersion_env%d3_exclude_pair)
1716 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1717 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1718 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1719 IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3) THEN
1720 dispersion_env%type = xc_vdw_fun_pairpot
1721 dispersion_env%pp_type = vdw_pairpot_dftd3
1722 dispersion_env%eps_cn = dftb_control%epscn
1723 dispersion_env%s6 = dftb_control%sd3(1)
1724 dispersion_env%sr6 = dftb_control%sd3(2)
1725 dispersion_env%s8 = dftb_control%sd3(3)
1726 dispersion_env%domol = .false.
1727 dispersion_env%kgc8 = 0._dp
1728 dispersion_env%rc_disp = dftb_control%rcdisp
1729 dispersion_env%exp_pre = 0._dp
1730 dispersion_env%scaling = 0._dp
1731 dispersion_env%nd3_exclude_pair = 0
1732 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1733 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1734 ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3bj) THEN
1735 dispersion_env%type = xc_vdw_fun_pairpot
1736 dispersion_env%pp_type = vdw_pairpot_dftd3bj
1737 dispersion_env%eps_cn = dftb_control%epscn
1738 dispersion_env%s6 = dftb_control%sd3bj(1)
1739 dispersion_env%a1 = dftb_control%sd3bj(2)
1740 dispersion_env%s8 = dftb_control%sd3bj(3)
1741 dispersion_env%a2 = dftb_control%sd3bj(4)
1742 dispersion_env%domol = .false.
1743 dispersion_env%kgc8 = 0._dp
1744 dispersion_env%rc_disp = dftb_control%rcdisp
1745 dispersion_env%exp_pre = 0._dp
1746 dispersion_env%scaling = 0._dp
1747 dispersion_env%nd3_exclude_pair = 0
1748 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1749 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1750 ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d2) THEN
1751 dispersion_env%type = xc_vdw_fun_pairpot
1752 dispersion_env%pp_type = vdw_pairpot_dftd2
1753 dispersion_env%exp_pre = dftb_control%exp_pre
1754 dispersion_env%scaling = dftb_control%scaling
1755 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1756 dispersion_env%rc_disp = dftb_control%rcdisp
1757 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1758 ELSE
1759 dispersion_env%type = xc_vdw_fun_none
1760 END IF
1761 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1762 ELSE IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1763 IF (.NOT. (dft_control%qs_control%xtb_control%do_tblite)) THEN
1764 ALLOCATE (dispersion_env)
1765 ! set general defaults
1766 dispersion_env%doabc = .false.
1767 dispersion_env%c9cnst = .false.
1768 dispersion_env%lrc = .false.
1769 dispersion_env%srb = .false.
1770 dispersion_env%verbose = .false.
1771 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, &
1772 dispersion_env%r0ab, dispersion_env%rcov, &
1773 dispersion_env%r2r4, dispersion_env%cn, &
1774 dispersion_env%cnkind, dispersion_env%cnlist, &
1775 dispersion_env%d3_exclude_pair)
1776 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1777 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1778 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1779 dispersion_env%type = xc_vdw_fun_pairpot
1780 dispersion_env%eps_cn = xtb_control%epscn
1781 dispersion_env%s6 = xtb_control%s6
1782 dispersion_env%s8 = xtb_control%s8
1783 dispersion_env%a1 = xtb_control%a1
1784 dispersion_env%a2 = xtb_control%a2
1785 dispersion_env%domol = .false.
1786 dispersion_env%kgc8 = 0._dp
1787 dispersion_env%rc_disp = xtb_control%rcdisp
1788 dispersion_env%rc_d4 = xtb_control%rcdisp
1789 dispersion_env%exp_pre = 0._dp
1790 dispersion_env%scaling = 0._dp
1791 dispersion_env%nd3_exclude_pair = 0
1792 dispersion_env%parameter_file_name = xtb_control%dispersion_parameter_file
1793 !
1794 SELECT CASE (xtb_control%vdw_type)
1795 CASE (xtb_vdw_type_none, xtb_vdw_type_d3)
1796 dispersion_env%pp_type = vdw_pairpot_dftd3bj
1797 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1798 IF (xtb_control%vdw_type == xtb_vdw_type_none) dispersion_env%type = xc_vdw_fun_none
1799 CASE (xtb_vdw_type_d4)
1800 dispersion_env%pp_type = vdw_pairpot_dftd4
1801 dispersion_env%ref_functional = "none"
1802 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, &
1803 dispersion_env, para_env=para_env)
1804 dispersion_env%cnfun = 2
1805 CASE DEFAULT
1806 cpabort("vdw type")
1807 END SELECT
1808 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1809 END IF
1810 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1811 ALLOCATE (dispersion_env)
1812 ! set general defaults
1813 dispersion_env%doabc = .false.
1814 dispersion_env%c9cnst = .false.
1815 dispersion_env%lrc = .false.
1816 dispersion_env%srb = .false.
1817 dispersion_env%verbose = .false.
1818 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1819 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1820 dispersion_env%d3_exclude_pair)
1821 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1822 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1823 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1824 IF (se_control%dispersion) THEN
1825 dispersion_env%type = xc_vdw_fun_pairpot
1826 dispersion_env%pp_type = vdw_pairpot_dftd3
1827 dispersion_env%eps_cn = se_control%epscn
1828 dispersion_env%s6 = se_control%sd3(1)
1829 dispersion_env%sr6 = se_control%sd3(2)
1830 dispersion_env%s8 = se_control%sd3(3)
1831 dispersion_env%domol = .false.
1832 dispersion_env%kgc8 = 0._dp
1833 dispersion_env%rc_disp = se_control%rcdisp
1834 dispersion_env%exp_pre = 0._dp
1835 dispersion_env%scaling = 0._dp
1836 dispersion_env%nd3_exclude_pair = 0
1837 dispersion_env%parameter_file_name = se_control%dispersion_parameter_file
1838 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1839 ELSE
1840 dispersion_env%type = xc_vdw_fun_none
1841 END IF
1842 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1843 END IF
1844
1845 ! Initialize possible geomertical counterpoise correction potential
1846 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1847 dft_control%qs_control%method_id == do_method_gapw .OR. &
1848 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1849 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1850 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1851 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1852 ALLOCATE (gcp_env)
1853 NULLIFY (xc_section)
1854 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1855 CALL qs_gcp_env_set(gcp_env, xc_section)
1856 CALL qs_gcp_init(qs_env, gcp_env)
1857 CALL set_qs_env(qs_env, gcp_env=gcp_env)
1858 END IF
1859
1860 ! Allocate the MO data types
1861 CALL get_qs_kind_set(qs_kind_set, nsgf=n_ao, nelectron=nelectron)
1862
1863 ! The total number of electrons
1864 nelectron = nelectron - dft_control%charge
1865
1866 IF (dft_control%multiplicity == 0) THEN
1867 IF (modulo(nelectron, 2) == 0) THEN
1868 dft_control%multiplicity = 1
1869 ELSE
1870 dft_control%multiplicity = 2
1871 END IF
1872 END IF
1873
1874 multiplicity = dft_control%multiplicity
1875
1876 IF ((dft_control%nspins < 1) .OR. (dft_control%nspins > 2)) THEN
1877 cpabort("nspins should be 1 or 2 for the time being ...")
1878 END IF
1879
1880 IF ((modulo(nelectron, 2) /= 0) .AND. (dft_control%nspins == 1)) THEN
1881 IF (.NOT. dft_control%qs_control%ofgpw .AND. .NOT. dft_control%smear) THEN
1882 cpabort("Use the LSD option for an odd number of electrons")
1883 END IF
1884 END IF
1885
1886 ! The transition potential method to calculate XAS needs LSD
1887 IF (dft_control%do_xas_calculation) THEN
1888 IF (dft_control%nspins == 1) THEN
1889 cpabort("Use the LSD option for XAS with transition potential")
1890 END IF
1891 END IF
1892
1893 ! assigning the number of states per spin initial version, not yet very
1894 ! general. Should work for an even number of electrons and a single
1895 ! additional electron this set of options that requires full matrices,
1896 ! however, makes things a bit ugly right now.... we try to make a
1897 ! distinction between the number of electrons per spin and the number of
1898 ! MOs per spin this should allow the use of fractional occupations later on
1899 IF (dft_control%qs_control%ofgpw) THEN
1900
1901 IF (dft_control%nspins == 1) THEN
1902 maxocc = nelectron
1903 nelectron_spin(1) = nelectron
1904 nelectron_spin(2) = 0
1905 n_mo(1) = 1
1906 n_mo(2) = 0
1907 ELSE
1908 IF (modulo(nelectron + multiplicity - 1, 2) /= 0) THEN
1909 cpabort("LSD: try to use a different multiplicity")
1910 END IF
1911 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1912 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1913 IF (nelectron_spin(1) < 0) THEN
1914 cpabort("LSD: too few electrons for this multiplicity")
1915 END IF
1916 maxocc = maxval(nelectron_spin)
1917 n_mo(1) = min(nelectron_spin(1), 1)
1918 n_mo(2) = min(nelectron_spin(2), 1)
1919 END IF
1920
1921 ELSE
1922
1923 IF (dft_control%nspins == 1) THEN
1924 maxocc = 2.0_dp
1925 nelectron_spin(1) = nelectron
1926 nelectron_spin(2) = 0
1927 IF (modulo(nelectron, 2) == 0) THEN
1928 n_mo(1) = nelectron/2
1929 ELSE
1930 n_mo(1) = int(nelectron/2._dp) + 1
1931 END IF
1932 n_mo(2) = 0
1933 ELSE
1934 maxocc = 1.0_dp
1935
1936 ! The simplist spin distribution is written here. Special cases will
1937 ! need additional user input
1938 IF (modulo(nelectron + multiplicity - 1, 2) /= 0) THEN
1939 cpabort("LSD: try to use a different multiplicity")
1940 END IF
1941
1942 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1943 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1944
1945 IF (nelectron_spin(2) < 0) THEN
1946 cpabort("LSD: too few electrons for this multiplicity")
1947 END IF
1948
1949 n_mo(1) = nelectron_spin(1)
1950 n_mo(2) = nelectron_spin(2)
1951
1952 END IF
1953
1954 END IF
1955
1956 ! Read the total_zeff_corr here [SGh]
1957 CALL get_qs_kind_set(qs_kind_set, total_zeff_corr=total_zeff_corr)
1958 ! store it in qs_env
1959 qs_env%total_zeff_corr = total_zeff_corr
1960
1961 ! Store the number of electrons once and for all
1962 CALL qs_subsys_set(subsys, &
1963 nelectron_total=nelectron, &
1964 nelectron_spin=nelectron_spin)
1965
1966 ! Ensure that all orbitals requested for printout are added even
1967 ! if the keyword ADDED_MOS was not specified or set properly
1968 mo_index_range => section_get_ivals(dft_section, "PRINT%MO%MO_INDEX_RANGE")
1969 cpassert(ASSOCIATED(mo_index_range))
1970 IF (all(mo_index_range > 0)) THEN
1971 IF (mo_index_range(1) > mo_index_range(2)) THEN
1972 CALL cp_abort(__location__, &
1973 "The upper orbital index ("// &
1974 trim(adjustl(cp_to_string(mo_index_range(2))))// &
1975 ") of the MO_INDEX_RANGE should be equal or larger "// &
1976 "than the lower orbital index ("// &
1977 trim(adjustl(cp_to_string(mo_index_range(1))))// &
1978 ") for printout.")
1979 END IF
1980 ! Adapt ADDED_MOS automatically if needed for printout
1981 IF (.NOT. scf_control%use_ot) THEN
1982 scf_control%added_mos(1) = min(max(scf_control%added_mos(1), &
1983 mo_index_range(2) - n_mo(1)), &
1984 n_ao - n_mo(1))
1985 IF (dft_control%nspins == 2) THEN
1986 scf_control%added_mos(2) = min(max(scf_control%added_mos(2), &
1987 mo_index_range(2) - n_mo(2)), &
1988 n_ao - n_mo(2))
1989 END IF
1990 END IF
1991 ELSE IF (mo_index_range(2) < 0) THEN
1992 IF (.NOT. scf_control%use_ot) THEN
1993 ! Add all available orbitals
1994 scf_control%added_mos(1) = n_ao - n_mo(1)
1995 IF (dft_control%nspins == 2) THEN
1996 ! Ensure the same number for the spin-down (beta) orbitals
1997 scf_control%added_mos(2) = n_ao - n_mo(2)
1998 END IF
1999 END IF
2000 END IF
2001
2002 IF (dft_control%nspins == 2) THEN
2003 ! Check and set number of added (unoccupied) orbitals for beta spin
2004 IF (scf_control%added_mos(2) < 0) THEN
2005 n_mo_add = n_ao - n_mo(2) ! use all available MOs
2006 ELSE IF (scf_control%added_mos(2) > 0) THEN
2007 n_mo_add = scf_control%added_mos(2)
2008 ELSE
2009 n_mo_add = scf_control%added_mos(1)
2010 END IF
2011 IF (n_mo_add > n_ao - n_mo(2)) THEN
2012 cpwarn("More ADDED_MOs requested for beta spin than available.")
2013 END IF
2014 scf_control%added_mos(2) = min(n_mo_add, n_ao - n_mo(2))
2015 n_mo(2) = n_mo(2) + scf_control%added_mos(2)
2016 END IF
2017
2018 ! proceed alpha orbitals after the beta orbitals; this is essential to avoid
2019 ! reduction in the number of available unoccupied molecular orbitals.
2020 ! E.g. n_ao = 10, nelectrons = 10, multiplicity = 3 implies n_mo(1) = 6, n_mo(2) = 4;
2021 ! added_mos(1:2) = (6,undef) should increase the number of molecular orbitals as
2022 ! n_mo(1) = min(n_ao, n_mo(1) + added_mos(1)) = 10, n_mo(2) = 10.
2023 ! However, if we try to proceed alpha orbitals first, this leads us n_mo(1:2) = (10,8)
2024 ! due to the following assignment instruction above:
2025 ! IF (scf_control%added_mos(2) > 0) THEN ... ELSE; n_mo_add = scf_control%added_mos(1); END IF
2026 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
2027 scf_control%added_mos(1) = n_ao - n_mo(1) ! tblite needs all MO's
2028 ELSE IF (scf_control%added_mos(1) < 0) THEN
2029 scf_control%added_mos(1) = n_ao - n_mo(1) ! use all available MOs
2030 ELSE IF (scf_control%added_mos(1) > n_ao - n_mo(1)) THEN
2031 CALL cp_warn(__location__, &
2032 "More added MOs requested than available. "// &
2033 "The full set of unoccupied MOs will be used. "// &
2034 "Use 'ADDED_MOS -1' to always use all available MOs "// &
2035 "and to get rid of this warning.")
2036 END IF
2037 scf_control%added_mos(1) = min(scf_control%added_mos(1), n_ao - n_mo(1))
2038 n_mo(1) = n_mo(1) + scf_control%added_mos(1)
2039
2040 IF (dft_control%nspins == 2) THEN
2041 IF (n_mo(2) > n_mo(1)) &
2042 CALL cp_warn(__location__, &
2043 "More beta than alpha MOs requested. "// &
2044 "The number of beta MOs will be reduced to the number alpha MOs.")
2045 n_mo(2) = min(n_mo(1), n_mo(2))
2046 cpassert(n_mo(1) >= nelectron_spin(1))
2047 cpassert(n_mo(2) >= nelectron_spin(2))
2048 END IF
2049
2050 ! kpoints
2051 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
2052 IF (do_kpoints .AND. dft_control%nspins == 2) THEN
2053 ! we need equal number of calculated states
2054 IF (n_mo(2) /= n_mo(1)) &
2055 CALL cp_warn(__location__, &
2056 "Kpoints: Different number of MOs requested. "// &
2057 "The number of beta MOs will be set to the number alpha MOs.")
2058 n_mo(2) = n_mo(1)
2059 cpassert(n_mo(1) >= nelectron_spin(1))
2060 cpassert(n_mo(2) >= nelectron_spin(2))
2061 END IF
2062
2063 ! Compatibility checks for smearing
2064 IF (scf_control%smear%do_smear) THEN
2065 IF (scf_control%added_mos(1) == 0) THEN
2066 cpabort("Extra MOs (ADDED_MOS) are required for smearing")
2067 END IF
2068 END IF
2069
2070 ! Some options require that all MOs are computed ...
2071 IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, &
2072 "PRINT%MO/CARTESIAN"), &
2073 cp_p_file) .OR. &
2074 (scf_control%level_shift /= 0.0_dp) .OR. &
2075 (scf_control%diagonalization%eps_jacobi /= 0.0_dp) .OR. &
2076 (dft_control%roks .AND. (.NOT. scf_control%use_ot))) THEN
2077 n_mo(:) = n_ao
2078 END IF
2079
2080 ! Compatibility checks for ROKS
2081 IF (dft_control%roks .AND. (.NOT. scf_control%use_ot)) THEN
2082 IF (scf_control%roks_scheme == general_roks) THEN
2083 cpwarn("General ROKS scheme is not yet tested!")
2084 END IF
2085 IF (scf_control%smear%do_smear) THEN
2086 CALL cp_abort(__location__, &
2087 "The options ROKS and SMEAR are not compatible. "// &
2088 "Try UKS instead of ROKS")
2089 END IF
2090 END IF
2091 IF (dft_control%low_spin_roks) THEN
2092 SELECT CASE (dft_control%qs_control%method_id)
2093 CASE DEFAULT
2094 CASE (do_method_xtb, do_method_dftb)
2095 CALL cp_abort(__location__, &
2096 "xTB/DFTB methods are not compatible with low spin ROKS.")
2097 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
2098 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
2099 CALL cp_abort(__location__, &
2100 "SE methods are not compatible with low spin ROKS.")
2101 END SELECT
2102 END IF
2103
2104 ! in principle the restricted calculation could be performed
2105 ! using just one set of MOs and special casing most of the code
2106 ! right now we'll just take care of what is effectively an additional constraint
2107 ! at as few places as possible, just duplicating the beta orbitals
2108 IF (dft_control%restricted .AND. (output_unit > 0)) THEN
2109 ! it is really not yet tested till the end ! Joost
2110 WRITE (output_unit, *) ""
2111 WRITE (output_unit, *) " **************************************"
2112 WRITE (output_unit, *) " restricted calculation cutting corners"
2113 WRITE (output_unit, *) " experimental feature, check code "
2114 WRITE (output_unit, *) " **************************************"
2115 END IF
2116
2117 ! no point in allocating these things here ?
2118 IF (dft_control%qs_control%do_ls_scf) THEN
2119 NULLIFY (mos)
2120 ELSE
2121 ALLOCATE (mos(dft_control%nspins))
2122 DO ispin = 1, dft_control%nspins
2123 CALL allocate_mo_set(mo_set=mos(ispin), &
2124 nao=n_ao, &
2125 nmo=n_mo(ispin), &
2126 nelectron=nelectron_spin(ispin), &
2127 n_el_f=real(nelectron_spin(ispin), dp), &
2128 maxocc=maxocc, &
2129 flexible_electron_count=dft_control%relax_multiplicity)
2130 END DO
2131 END IF
2132
2133 CALL set_qs_env(qs_env, mos=mos)
2134
2135 ! allocate mos when switch_surf_dip is triggered [SGh]
2136 IF (dft_control%switch_surf_dip) THEN
2137 ALLOCATE (mos_last_converged(dft_control%nspins))
2138 DO ispin = 1, dft_control%nspins
2139 CALL allocate_mo_set(mo_set=mos_last_converged(ispin), &
2140 nao=n_ao, &
2141 nmo=n_mo(ispin), &
2142 nelectron=nelectron_spin(ispin), &
2143 n_el_f=real(nelectron_spin(ispin), dp), &
2144 maxocc=maxocc, &
2145 flexible_electron_count=dft_control%relax_multiplicity)
2146 END DO
2147 CALL set_qs_env(qs_env, mos_last_converged=mos_last_converged)
2148 END IF
2149
2150 IF (.NOT. be_silent) THEN
2151 ! Print the DFT control parameters
2152 CALL write_dft_control(dft_control, dft_section)
2153
2154 ! Print the vdW control parameters
2155 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
2156 dft_control%qs_control%method_id == do_method_gapw .OR. &
2157 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
2158 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
2159 dft_control%qs_control%method_id == do_method_rigpw .OR. &
2160 dft_control%qs_control%method_id == do_method_dftb .OR. &
2161 (dft_control%qs_control%method_id == do_method_xtb .AND. &
2162 (.NOT. dft_control%qs_control%xtb_control%do_tblite)) .OR. &
2163 dft_control%qs_control%method_id == do_method_ofgpw) THEN
2164 CALL get_qs_env(qs_env, dispersion_env=dispersion_env)
2165 CALL qs_write_dispersion(qs_env, dispersion_env)
2166 END IF
2167
2168 ! Print the Quickstep control parameters
2169 CALL write_qs_control(dft_control%qs_control, dft_section)
2170
2171 ! Print the ADMM control parameters
2172 IF (dft_control%do_admm) THEN
2173 CALL write_admm_control(dft_control%admm_control, dft_section)
2174 END IF
2175
2176 ! Print XES/XAS control parameters
2177 IF (dft_control%do_xas_calculation) THEN
2178 CALL cite_reference(iannuzzi2007)
2179 !CALL write_xas_control(dft_control%xas_control,dft_section)
2180 END IF
2181
2182 ! Print the unnormalized basis set information (input data)
2183 CALL write_gto_basis_sets(qs_kind_set, subsys_section)
2184
2185 ! Print the atomic kind set
2186 CALL write_qs_kind_set(qs_kind_set, subsys_section)
2187
2188 ! Print the molecule kind set
2189 CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
2190
2191 ! Print the total number of kinds, atoms, basis functions etc.
2192 CALL write_total_numbers(qs_kind_set, particle_set, qs_env%input)
2193
2194 ! Print the atomic coordinates
2195 CALL write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label="QUICKSTEP")
2196
2197 ! Print the interatomic distances
2198 CALL write_particle_distances(particle_set, cell, subsys_section)
2199
2200 ! Print the requested structure data
2201 CALL write_structure_data(particle_set, cell, subsys_section)
2202
2203 ! Print symmetry information
2204 CALL write_symmetry(particle_set, cell, subsys_section)
2205
2206 ! Print the SCF parameters
2207 IF ((.NOT. dft_control%qs_control%do_ls_scf) .AND. &
2208 (.NOT. dft_control%qs_control%do_almo_scf)) THEN
2209 CALL scf_c_write_parameters(scf_control, dft_section)
2210 END IF
2211 END IF
2212
2213 ! Sets up pw_env, qs_charges, mpools ...
2214 CALL qs_env_setup(qs_env)
2215
2216 ! Allocate and initialise rho0 soft on the global grid
2217 IF (dft_control%qs_control%method_id == do_method_gapw) THEN
2218 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole)
2219 CALL rho0_s_grid_create(pw_env, rho0_mpole)
2220 END IF
2221
2222 IF (output_unit > 0) CALL m_flush(output_unit)
2223 CALL timestop(handle)
2224
2225 END SUBROUTINE qs_init_subsys
2226
2227! **************************************************************************************************
2228!> \brief Write the total number of kinds, atoms, etc. to the logical unit
2229!> number lunit.
2230!> \param qs_kind_set ...
2231!> \param particle_set ...
2232!> \param force_env_section ...
2233!> \author Creation (06.10.2000)
2234! **************************************************************************************************
2235 SUBROUTINE write_total_numbers(qs_kind_set, particle_set, force_env_section)
2236
2237 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2238 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2239 TYPE(section_vals_type), POINTER :: force_env_section
2240
2241 INTEGER :: maxlgto, maxlppl, maxlppnl, natom, &
2242 natom_q, ncgf, nkind, nkind_q, npgf, &
2243 nset, nsgf, nshell, output_unit
2244 TYPE(cp_logger_type), POINTER :: logger
2245
2246 NULLIFY (logger)
2247 logger => cp_get_default_logger()
2248 output_unit = cp_print_key_unit_nr(logger, force_env_section, "PRINT%TOTAL_NUMBERS", &
2249 extension=".Log")
2250
2251 IF (output_unit > 0) THEN
2252 natom = SIZE(particle_set)
2253 nkind = SIZE(qs_kind_set)
2254
2255 CALL get_qs_kind_set(qs_kind_set, &
2256 maxlgto=maxlgto, &
2257 ncgf=ncgf, &
2258 npgf=npgf, &
2259 nset=nset, &
2260 nsgf=nsgf, &
2261 nshell=nshell, &
2262 maxlppl=maxlppl, &
2263 maxlppnl=maxlppnl)
2264
2265 WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
2266 "TOTAL NUMBERS AND MAXIMUM NUMBERS"
2267
2268 IF (nset + npgf + ncgf > 0) THEN
2269 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
2270 "Total number of", &
2271 "- Atomic kinds: ", nkind, &
2272 "- Atoms: ", natom, &
2273 "- Shell sets: ", nset, &
2274 "- Shells: ", nshell, &
2275 "- Primitive Cartesian functions: ", npgf, &
2276 "- Cartesian basis functions: ", ncgf, &
2277 "- Spherical basis functions: ", nsgf
2278 ELSE IF (nshell + nsgf > 0) THEN
2279 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
2280 "Total number of", &
2281 "- Atomic kinds: ", nkind, &
2282 "- Atoms: ", natom, &
2283 "- Shells: ", nshell, &
2284 "- Spherical basis functions: ", nsgf
2285 ELSE
2286 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
2287 "Total number of", &
2288 "- Atomic kinds: ", nkind, &
2289 "- Atoms: ", natom
2290 END IF
2291
2292 IF ((maxlppl > -1) .AND. (maxlppnl > -1)) THEN
2293 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
2294 "Maximum angular momentum of the", &
2295 "- Orbital basis functions: ", maxlgto, &
2296 "- Local part of the GTH pseudopotential: ", maxlppl, &
2297 "- Non-local part of the GTH pseudopotential: ", maxlppnl
2298 ELSEIF (maxlppl > -1) THEN
2299 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
2300 "Maximum angular momentum of the", &
2301 "- Orbital basis functions: ", maxlgto, &
2302 "- Local part of the GTH pseudopotential: ", maxlppl
2303 ELSE
2304 WRITE (unit=output_unit, fmt="(/,T3,A,T75,I6)") &
2305 "Maximum angular momentum of the orbital basis functions: ", maxlgto
2306 END IF
2307
2308 ! LRI_AUX BASIS
2309 CALL get_qs_kind_set(qs_kind_set, &
2310 maxlgto=maxlgto, &
2311 ncgf=ncgf, &
2312 npgf=npgf, &
2313 nset=nset, &
2314 nsgf=nsgf, &
2315 nshell=nshell, &
2316 basis_type="LRI_AUX")
2317 IF (nset + npgf + ncgf > 0) THEN
2318 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2319 "LRI_AUX Basis: ", &
2320 "Total number of", &
2321 "- Shell sets: ", nset, &
2322 "- Shells: ", nshell, &
2323 "- Primitive Cartesian functions: ", npgf, &
2324 "- Cartesian basis functions: ", ncgf, &
2325 "- Spherical basis functions: ", nsgf
2326 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2327 " Maximum angular momentum ", maxlgto
2328 END IF
2329
2330 ! RI_HXC BASIS
2331 CALL get_qs_kind_set(qs_kind_set, &
2332 maxlgto=maxlgto, &
2333 ncgf=ncgf, &
2334 npgf=npgf, &
2335 nset=nset, &
2336 nsgf=nsgf, &
2337 nshell=nshell, &
2338 basis_type="RI_HXC")
2339 IF (nset + npgf + ncgf > 0) THEN
2340 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2341 "RI_HXC Basis: ", &
2342 "Total number of", &
2343 "- Shell sets: ", nset, &
2344 "- Shells: ", nshell, &
2345 "- Primitive Cartesian functions: ", npgf, &
2346 "- Cartesian basis functions: ", ncgf, &
2347 "- Spherical basis functions: ", nsgf
2348 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2349 " Maximum angular momentum ", maxlgto
2350 END IF
2351
2352 ! AUX_FIT BASIS
2353 CALL get_qs_kind_set(qs_kind_set, &
2354 maxlgto=maxlgto, &
2355 ncgf=ncgf, &
2356 npgf=npgf, &
2357 nset=nset, &
2358 nsgf=nsgf, &
2359 nshell=nshell, &
2360 basis_type="AUX_FIT")
2361 IF (nset + npgf + ncgf > 0) THEN
2362 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2363 "AUX_FIT ADMM-Basis: ", &
2364 "Total number of", &
2365 "- Shell sets: ", nset, &
2366 "- Shells: ", nshell, &
2367 "- Primitive Cartesian functions: ", npgf, &
2368 "- Cartesian basis functions: ", ncgf, &
2369 "- Spherical basis functions: ", nsgf
2370 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2371 " Maximum angular momentum ", maxlgto
2372 END IF
2373
2374 ! NUCLEAR BASIS
2375 CALL get_qs_kind_set(qs_kind_set, &
2376 nkind_q=nkind_q, &
2377 natom_q=natom_q, &
2378 maxlgto=maxlgto, &
2379 ncgf=ncgf, &
2380 npgf=npgf, &
2381 nset=nset, &
2382 nsgf=nsgf, &
2383 nshell=nshell, &
2384 basis_type="NUC")
2385 IF (nset + npgf + ncgf > 0) THEN
2386 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2387 "Nuclear Basis: ", &
2388 "Total number of", &
2389 "- Quantum atomic kinds: ", nkind_q, &
2390 "- Quantum atoms: ", natom_q, &
2391 "- Shell sets: ", nset, &
2392 "- Shells: ", nshell, &
2393 "- Primitive Cartesian functions: ", npgf, &
2394 "- Cartesian basis functions: ", ncgf, &
2395 "- Spherical basis functions: ", nsgf
2396 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2397 " Maximum angular momentum ", maxlgto
2398 END IF
2399
2400 END IF
2401 CALL cp_print_key_finished_output(output_unit, logger, force_env_section, &
2402 "PRINT%TOTAL_NUMBERS")
2403
2404 END SUBROUTINE write_total_numbers
2405
2406END 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:125
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
external_potential_types::get_potential
Definition external_potential_types.F:278
external_potential_types::init_potential
Definition external_potential_types.F:286
external_potential_types::set_potential
Definition external_potential_types.F:298
almo_scf_env_methods
almo_scf_env methods
Definition almo_scf_env_methods.F:14
almo_scf_env_methods::almo_scf_env_create
subroutine, public almo_scf_env_create(qs_env)
Creation and basic initialization of the almo environment.
Definition almo_scf_env_methods.F:52
atom_kind_orbitals
calculate the orbitals for a given atomic kind type
Definition atom_kind_orbitals.F:11
atom_kind_orbitals::calculate_atomic_relkin
subroutine, public calculate_atomic_relkin(atomic_kind, qs_kind, rel_control, rtmat)
...
Definition atom_kind_orbitals.F:770
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
auto_basis
Automatic generation of auxiliary basis sets of different kind.
Definition auto_basis.F:15
auto_basis::create_lri_aux_basis_set
subroutine, public create_lri_aux_basis_set(lri_aux_basis_set, qs_kind, basis_cntrl, exact_1c_terms, tda_kernel)
Create a LRI_AUX basis set using some heuristics.
Definition auto_basis.F:233
auto_basis::create_ri_aux_basis_set
subroutine, public create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, basis_cntrl, basis_type, basis_sort)
Create a RI_AUX basis set using some heuristics.
Definition auto_basis.F:57
basis_set_container_types
Definition basis_set_container_types.F:13
basis_set_container_types::add_basis_set_to_container
subroutine, public add_basis_set_to_container(container, basis_set, basis_set_type)
...
Definition basis_set_container_types.F:161
basis_set_types
Definition basis_set_types.F:15
basis_set_types::basis_sort_zet
integer, parameter, public basis_sort_zet
Definition basis_set_types.F:66
basis_set_types::deallocate_gto_basis_set
subroutine, public deallocate_gto_basis_set(gto_basis_set)
...
Definition basis_set_types.F:170
basis_set_types::create_primitive_basis_set
subroutine, public create_primitive_basis_set(basis_set, pbasis, lmax)
...
Definition basis_set_types.F:286
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::cp2kqs2020
integer, save, public cp2kqs2020
Definition bibliography.F:36
bibliography::iannuzzi2007
integer, save, public iannuzzi2007
Definition bibliography.F:36
bibliography::iannuzzi2006
integer, save, public iannuzzi2006
Definition bibliography.F:36
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_blacs_env::cp_blacs_env_release
subroutine, public cp_blacs_env_release(blacs_env)
releases the given blacs_env
Definition cp_blacs_env.F:274
cp_blacs_env::cp_blacs_env_create
subroutine, public cp_blacs_env_create(blacs_env, para_env, blacs_grid_layout, blacs_repeatable, row_major, grid_2d)
allocates and initializes a type that represent a blacs context
Definition cp_blacs_env.F:123
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_control_utils
Utilities to set up the control types.
Definition cp_control_utils.F:11
cp_control_utils::write_qs_control
subroutine, public write_qs_control(qs_control, dft_section)
Purpose: Write the QS control parameters to the output unit.
Definition cp_control_utils.F:2452
cp_control_utils::read_rixs_control
subroutine, public read_rixs_control(rixs_control, rixs_section, qs_control)
Reads the input and stores in the rixs_control_type.
Definition cp_control_utils.F:747
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:1742
cp_control_utils::read_dft_control
subroutine, public read_dft_control(dft_control, dft_section)
...
Definition cp_control_utils.F:112
cp_control_utils::read_qs_section
subroutine, public read_qs_section(qs_control, qs_section)
...
Definition cp_control_utils.F:862
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:2252
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:1973
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:2703
cp_control_utils::read_mgrid_section
subroutine, public read_mgrid_section(qs_control, dft_section)
...
Definition cp_control_utils.F:772
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:623
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:105
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:189
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:230
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:264
ewald_environment_types::read_ewald_section_tb
subroutine, public read_ewald_section_tb(ewald_env, ewald_section, hmat, silent, pset, cell_periodic)
Purpose: read the EWALD section for TB methods.
Definition ewald_environment_types.F:398
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:132
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:211
external_potential_types
Definition of the atomic potential types.
Definition external_potential_types.F:14
fist_nonbond_env_types
Definition fist_nonbond_env_types.F:13
fist_nonbond_env_types::fist_nonbond_env_create
subroutine, public fist_nonbond_env_create(fist_nonbond_env, atomic_kind_set, potparm14, potparm, do_nonbonded, do_electrostatics, verlet_skin, ewald_rcut, ei_scale14, vdw_scale14, shift_cutoff)
allocates and intitializes a fist_nonbond_env
Definition fist_nonbond_env_types.F:331
gamma
Calculation of the incomplete Gamma function F_n(t) for multi-center integrals over Cartesian Gaussia...
Definition gamma.F:15
gamma::init_md_ftable
subroutine, public init_md_ftable(nmax)
Initialize a table of F_n(t) values in the range 0 <= t <= 12 with a stepsize of 0....
Definition gamma.F:540
global_types
Define type storing the global information of a run. Keep the amount of stored data small....
Definition global_types.F:21
hartree_local_methods
Definition hartree_local_methods.F:8
hartree_local_methods::init_coulomb_local
subroutine, public init_coulomb_local(hartree_local, natom)
...
Definition hartree_local_methods.F:72
header::dftb_header
subroutine, public dftb_header(iw)
...
Definition header.F:193
header::qs_header
subroutine, public qs_header(iw)
...
Definition header.F:310
header::se_header
subroutine, public se_header(iw)
...
Definition header.F:286
header::xtb_header
subroutine, public xtb_header(iw, gfn_type)
...
Definition header.F:217
header::tblite_header
subroutine, public tblite_header(iw, tb_type)
...
Definition header.F:252
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
hfx_types::hfx_create
subroutine, public hfx_create(x_data, para_env, hfx_section, atomic_kind_set, qs_kind_set, particle_set, dft_control, cell, orb_basis, ri_basis, nelectron_total, nkp_grid)
This routine allocates and initializes all types in hfx_data
Definition hfx_types.F:596
hfx_types::compare_hfx_sections
subroutine, public compare_hfx_sections(hfx_section1, hfx_section2, is_identical, same_except_frac)
Compares the non-technical parts of two HFX input section and check whether they are the same Ignore ...
Definition hfx_types.F:2982
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::smear_fermi_dirac
integer, parameter, public smear_fermi_dirac
Definition input_constants.F:910
input_constants::do_method_ofgpw
integer, parameter, public do_method_ofgpw
Definition input_constants.F:256
input_constants::xc_vdw_fun_none
integer, parameter, public xc_vdw_fun_none
Definition input_constants.F:604
input_constants::dispersion_d3
integer, parameter, public dispersion_d3
Definition input_constants.F:1214
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:256
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:256
input_constants::vdw_pairpot_dftd3
integer, parameter, public vdw_pairpot_dftd3
Definition input_constants.F:607
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:256
input_constants::wfi_linear_wf_method_nr
integer, parameter, public wfi_linear_wf_method_nr
Definition input_constants.F:243
input_constants::linear_response_run
integer, parameter, public linear_response_run
Definition input_constants.F:124
input_constants::wfi_linear_ps_method_nr
integer, parameter, public wfi_linear_ps_method_nr
Definition input_constants.F:243
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:256
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:604
input_constants::vdw_pairpot_dftd4
integer, parameter, public vdw_pairpot_dftd4
Definition input_constants.F:607
input_constants::xtb_vdw_type_d3
integer, parameter, public xtb_vdw_type_d3
Definition input_constants.F:638
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1159
input_constants::dispersion_d3bj
integer, parameter, public dispersion_d3bj
Definition input_constants.F:1214
input_constants::debug_run
integer, parameter, public debug_run
Definition input_constants.F:124
input_constants::wfi_gext_proj_qtr_nr
integer, parameter, public wfi_gext_proj_qtr_nr
Definition input_constants.F:243
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:256
input_constants::do_qmmm_swave
integer, parameter, public do_qmmm_swave
Definition input_constants.F:391
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:256
input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:256
input_constants::xtb_vdw_type_d4
integer, parameter, public xtb_vdw_type_d4
Definition input_constants.F:638
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:256
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:256
input_constants::rel_trans_atom
integer, parameter, public rel_trans_atom
Definition input_constants.F:622
input_constants::xtb_vdw_type_none
integer, parameter, public xtb_vdw_type_none
Definition input_constants.F:638
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:256
input_constants::do_method_dftb
integer, parameter, public do_method_dftb
Definition input_constants.F:256
input_constants::wfi_use_prev_wf_method_nr
integer, parameter, public wfi_use_prev_wf_method_nr
Definition input_constants.F:243
input_constants::do_qmmm_gauss
integer, parameter, public do_qmmm_gauss
Definition input_constants.F:391
input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:616
input_constants::general_roks
integer, parameter, public general_roks
Definition input_constants.F:796
input_constants::vdw_pairpot_dftd2
integer, parameter, public vdw_pairpot_dftd2
Definition input_constants.F:607
input_constants::wfi_gext_proj_nr
integer, parameter, public wfi_gext_proj_nr
Definition input_constants.F:243
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:256
input_constants::dispersion_d2
integer, parameter, public dispersion_d2
Definition input_constants.F:1214
input_constants::do_method_xtb
integer, parameter, public do_method_xtb
Definition input_constants.F:256
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:256
input_constants::xc_vdw_fun_pairpot
integer, parameter, public xc_vdw_fun_pairpot
Definition input_constants.F:604
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:607
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition input_constants.F:256
input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:256
input_constants::hden_atomic
integer, parameter, public hden_atomic
Definition input_constants.F:1168
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_get_ivals
integer function, dimension(:), pointer, public section_get_ivals(section_vals, keyword_name)
...
Definition input_section_types.F:996
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kg_environment
Routines for a Kim-Gordon-like partitioning into molecular subunits.
Definition kg_environment.F:14
kg_environment::kg_env_create
subroutine, public kg_env_create(qs_env, kg_env, qs_kind_set, input)
Allocates and intitializes kg_env.
Definition kg_environment.F:95
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::kpoint_initialize_mos
subroutine, public kpoint_initialize_mos(kpoint, mos, added_mos, for_aux_fit)
Initialize a set of MOs and density matrix for each kpoint (kpoint group)
Definition kpoint_methods.F:531
kpoint_methods::kpoint_initialize
subroutine, public kpoint_initialize(kpoint, particle_set, cell)
Generate the kpoints and initialize the kpoint environment.
Definition kpoint_methods.F:120
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:343
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:698
kpoint_types::write_kpoint_info
subroutine, public write_kpoint_info(kpoint, iounit, dft_section)
Write information on the kpoints to output.
Definition kpoint_types.F:838
kpoint_types::set_kpoint_info
subroutine, public set_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, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method)
Set information in a kpoint environment.
Definition kpoint_types.F:613
kpoint_types::kpoint_create
subroutine, public kpoint_create(kpoint)
Create a kpoint environment.
Definition kpoint_types.F:225
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, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:501
lri_environment_init
initializes the environment for lri lri : local resolution of the identity
Definition lri_environment_init.F:15
lri_environment_init::lri_env_init
subroutine, public lri_env_init(lri_env, lri_section)
initializes the lri env
Definition lri_environment_init.F:65
lri_environment_init::lri_env_basis
subroutine, public lri_env_basis(ri_type, qs_env, lri_env, qs_kind_set)
initializes the lri env
Definition lri_environment_init.F:126
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition lri_environment_types.F:18
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:136
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
molecule_kind_types
Define the molecule kind structure types and the corresponding functionality.
Definition molecule_kind_types.F:16
molecule_kind_types::write_molecule_kind_set
subroutine, public write_molecule_kind_set(molecule_kind_set, subsys_section)
Write a moleculeatomic kind set data set to the output unit.
Definition molecule_kind_types.F:968
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
mp2_setup
Types needed for MP2 calculations.
Definition mp2_setup.F:14
mp2_setup::read_mp2_section
subroutine, public read_mp2_section(input, mp2_env)
...
Definition mp2_setup.F:62
mp2_types
Types needed for MP2 calculations.
Definition mp2_types.F:14
mp2_types::mp2_env_create
subroutine, public mp2_env_create(mp2_env)
...
Definition mp2_types.F:471
multipole_types
Multipole structure: for multipole (fixed and induced) in FF based MD.
Definition multipole_types.F:12
multipole_types::do_multipole_none
integer, parameter, public do_multipole_none
Definition multipole_types.F:31
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::init_orbital_pointers
subroutine, public init_orbital_pointers(maxl)
Initialize or update the orbital pointers.
Definition orbital_pointers.F:253
orbital_transformation_matrices
Calculation of the spherical harmonics and the corresponding orbital transformation matrices.
Definition orbital_transformation_matrices.F:17
orbital_transformation_matrices::init_spherical_harmonics
subroutine, public init_spherical_harmonics(maxl, output_unit)
Initialize or update the orbital transformation matrices.
Definition orbital_transformation_matrices.F:255
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::write_qs_particle_coordinates
subroutine, public write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label)
Write the atomic coordinates to the output unit.
Definition particle_methods.F:568
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:808
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:628
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::kelvin
real(kind=dp), parameter, public kelvin
Definition physcon.F:165
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
qmmm_types_low
Definition qmmm_types_low.F:13
qs_basis_rotation_methods
Definition qs_basis_rotation_methods.F:9
qs_basis_rotation_methods::qs_basis_rotation
subroutine, public qs_basis_rotation(qs_env, kpoints, basis_type)
Construct basis set rotation matrices.
Definition qs_basis_rotation_methods.F:52
qs_dftb_parameters
Definition qs_dftb_parameters.F:11
qs_dftb_parameters::qs_dftb_param_init
subroutine, public qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, subsys_section, para_env)
...
Definition qs_dftb_parameters.F:81
qs_dftb_types
Definition of the DFTB parameter types.
Definition qs_dftb_types.F:12
qs_dispersion_nonloc
Calculation of non local dispersion functionals Some routines adapted from: Copyright (C) 2001-2009 Q...
Definition qs_dispersion_nonloc.F:19
qs_dispersion_nonloc::qs_dispersion_nonloc_init
subroutine, public qs_dispersion_nonloc_init(dispersion_env, para_env)
...
Definition qs_dispersion_nonloc.F:68
qs_dispersion_pairpot
Calculation of dispersion using pair potentials.
Definition qs_dispersion_pairpot.F:12
qs_dispersion_pairpot::qs_dispersion_pairpot_init
subroutine, public qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
...
Definition qs_dispersion_pairpot.F:99
qs_dispersion_types
Definition of disperson types for DFT calculations.
Definition qs_dispersion_types.F:12
qs_dispersion_utils
Set disperson types for DFT calculations.
Definition qs_dispersion_utils.F:12
qs_dispersion_utils::qs_dispersion_env_set
subroutine, public qs_dispersion_env_set(dispersion_env, xc_section)
...
Definition qs_dispersion_utils.F:56
qs_dispersion_utils::qs_write_dispersion
subroutine, public qs_write_dispersion(qs_env, dispersion_env, ounit)
...
Definition qs_dispersion_utils.F:235
qs_energy_types
Definition qs_energy_types.F:14
qs_energy_types::allocate_qs_energy
subroutine, public allocate_qs_energy(qs_energy)
Allocate and/or initialise a Quickstep energy data structure.
Definition qs_energy_types.F:107
qs_environment_methods
qs_environment methods that use many other modules
Definition qs_environment_methods.F:15
qs_environment_methods::qs_env_setup
subroutine, public qs_env_setup(qs_env)
initializes various components of the qs_env, that need only atomic_kind_set, cell,...
Definition qs_environment_methods.F:83
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:530
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, mimic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, rhoz_cneo_set, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1106
qs_environment
Definition qs_environment.F:19
qs_environment::qs_init
subroutine, public qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, qmmm, qmmm_env_qm, force_env_section, subsys_section, use_motion_section, silent)
Read the input and the database files for the setup of the QUICKSTEP environment.
Definition qs_environment.F:255
qs_force_types
Definition qs_force_types.F:13
qs_gcp_types
Definition of gCP types for DFT calculations.
Definition qs_gcp_types.F:12
qs_gcp_utils
Set disperson types for DFT calculations.
Definition qs_gcp_utils.F:12
qs_gcp_utils::qs_gcp_env_set
subroutine, public qs_gcp_env_set(gcp_env, xc_section)
...
Definition qs_gcp_utils.F:113
qs_gcp_utils::qs_gcp_init
subroutine, public qs_gcp_init(qs_env, gcp_env)
...
Definition qs_gcp_utils.F:161
qs_harris_types
Types needed for a for a Harris model calculation.
Definition qs_harris_types.F:14
qs_harris_types::harris_rhoin_init
subroutine, public harris_rhoin_init(rhoin, basis_type, qs_kind_set, atomic_kind_set, local_particles, nspin)
...
Definition qs_harris_types.F:123
qs_harris_utils
Harris method environment setup and handling.
Definition qs_harris_utils.F:14
qs_harris_utils::harris_write_input
subroutine, public harris_write_input(harris_env)
Print out the Harris method input section.
Definition qs_harris_utils.F:166
qs_harris_utils::harris_env_create
subroutine, public harris_env_create(qs_env, harris_env, harris_section)
Allocates and intitializes harris_env.
Definition qs_harris_utils.F:97
qs_interactions
Calculate the interaction radii for the operator matrix calculation.
Definition qs_interactions.F:17
qs_interactions::write_pgf_orb_radii
subroutine, public write_pgf_orb_radii(basis, atomic_kind_set, qs_kind_set, subsys_section)
Write the orbital basis function radii to the output unit.
Definition qs_interactions.F:671
qs_interactions::write_paw_radii
subroutine, public write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the one center projector.
Definition qs_interactions.F:981
qs_interactions::write_ppnl_radii
subroutine, public write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the projector functions of the Goedecker pseudopotential (GTH, non-local part) to ...
Definition qs_interactions.F:936
qs_interactions::init_se_nlradius
subroutine, public init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
...
Definition qs_interactions.F:513
qs_interactions::write_ppl_radii
subroutine, public write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the exponential functions of the Goedecker pseudopotential (GTH,...
Definition qs_interactions.F:887
qs_interactions::init_interaction_radii
subroutine, public init_interaction_radii(qs_control, qs_kind_set)
Initialize all the atomic kind radii for a given threshold value.
Definition qs_interactions.F:76
qs_interactions::write_core_charge_radii
subroutine, public write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the core charge distributions to the output unit.
Definition qs_interactions.F:616
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:468
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:913
qs_kind_types::init_gapw_nlcc
subroutine, public init_gapw_nlcc(qs_kind_set)
...
Definition qs_kind_types.F:1488
qs_kind_types::init_cneo_basis_set
subroutine, public init_cneo_basis_set(qs_kind_set, qs_control)
...
Definition qs_kind_types.F:1574
qs_kind_types::set_qs_kind
subroutine, public set_qs_kind(qs_kind, paw_atom, ghost, floating, hard_radius, hard0_radius, covalent_radius, vdw_radius, lmax_rho0, zeff, no_optimize, dispersion, u_minus_j, reltmat, dftb_parameter, xtb_parameter, elec_conf, pao_basis_size)
Set the components of an atomic kind data set.
Definition qs_kind_types.F:3026
qs_kind_types::write_qs_kind_set
subroutine, public write_qs_kind_set(qs_kind_set, subsys_section)
Write an atomic kind set data set to the output unit.
Definition qs_kind_types.F:3275
qs_kind_types::init_gapw_basis_set
subroutine, public init_gapw_basis_set(qs_kind_set, qs_control, force_env_section, modify_qs_control)
...
Definition qs_kind_types.F:1390
qs_kind_types::init_qs_kind_set
subroutine, public init_qs_kind_set(qs_kind_set)
Initialise an atomic kind set data set.
Definition qs_kind_types.F:1359
qs_kind_types::check_qs_kind_set
subroutine, public check_qs_kind_set(qs_kind_set, dft_control, subsys_section)
...
Definition qs_kind_types.F:2924
qs_kind_types::write_gto_basis_sets
subroutine, public write_gto_basis_sets(qs_kind_set, subsys_section)
Write all the GTO basis sets of an atomic kind set to the output unit (for the printing of the unnorm...
Definition qs_kind_types.F:3320
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:587
qs_ks_types::qs_ks_env_create
subroutine, public qs_ks_env_create(ks_env)
Allocates a new instance of ks_env.
Definition qs_ks_types.F:220
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::allocate_mo_set
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition qs_mo_types.F:207
qs_rho0_ggrid
Definition qs_rho0_ggrid.F:8
qs_rho0_ggrid::rho0_s_grid_create
subroutine, public rho0_s_grid_create(pw_env, rho0_mpole)
...
Definition qs_rho0_ggrid.F:280
qs_rho0_methods
Definition qs_rho0_methods.F:9
qs_rho0_methods::init_rho0
subroutine, public init_rho0(local_rho_set, qs_env, gapw_control, zcore)
...
Definition qs_rho0_methods.F:420
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:769
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, elkind, silent)
Creates a qs_subsys. Optionally an existsing cp_subsys is used.
Definition qs_subsys_methods.F:66
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:134
qs_subsys_types::qs_subsys_set
subroutine, public qs_subsys_set(subsys, cp_subsys, local_particles, local_molecules, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:226
qs_wf_history_methods
Storage of past states of the qs_env. Methods to interpolate (or actually normally extrapolate) the n...
Definition qs_wf_history_methods.F:21
qs_wf_history_methods::wfi_create_for_kp
subroutine, public wfi_create_for_kp(wf_history)
Adapts wf_history storage flags for k-point calculations. For ASPC, switches from Gamma WFN storage t...
Definition qs_wf_history_methods.F:596
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:493
qs_wf_history_types
interpolate the wavefunctions to speed up the convergence when doing MD
Definition qs_wf_history_types.F:16
qs_wf_history_types::wfi_release
subroutine, public wfi_release(wf_history)
releases a wf_history of a wavefunction (see doc/ReferenceCounting.html)
Definition qs_wf_history_types.F:195
rel_control_types
parameters that control a relativistic calculation
Definition rel_control_types.F:15
rel_control_types::rel_c_create
subroutine, public rel_c_create(rel_control)
allocates and initializes an rel control object with the default values
Definition rel_control_types.F:75
rel_control_types::rel_c_read_parameters
subroutine, public rel_c_read_parameters(rel_control, dft_section)
reads the parameters of the relativistic section into the given rel_control
Definition rel_control_types.F:118
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
scf_control_types::scf_c_read_parameters
subroutine, public scf_c_read_parameters(scf_control, inp_section)
reads the parameters of the scf section into the given scf_control
Definition scf_control_types.F:314
scf_control_types::scf_c_write_parameters
subroutine, public scf_c_write_parameters(scf_control, dft_section)
writes out the scf parameters
Definition scf_control_types.F:552
scf_control_types::scf_c_create
subroutine, public scf_c_create(scf_control)
allocates and initializes an scf control object with the default values
Definition scf_control_types.F:159
semi_empirical_expns3_methods
Methods for handling the 1/R^3 residual integral part.
Definition semi_empirical_expns3_methods.F:12
semi_empirical_expns3_methods::semi_empirical_expns3_setup
subroutine, public semi_empirical_expns3_setup(qs_kind_set, se_control, method_id)
Setup the quantity necessary to handle the slowly convergent residual integral term 1/R^3.
Definition semi_empirical_expns3_methods.F:46
semi_empirical_int_arrays
Arrays of parameters used in the semi-empirical calculations \References Everywhere in this module TC...
Definition semi_empirical_int_arrays.F:17
semi_empirical_int_arrays::init_se_intd_array
subroutine, public init_se_intd_array()
Initialize all arrays used for the evaluation of the integrals.
Definition semi_empirical_int_arrays.F:142
semi_empirical_mpole_methods
Setup and Methods for semi-empirical multipole types.
Definition semi_empirical_mpole_methods.F:12
semi_empirical_mpole_methods::nddo_mpole_setup
subroutine, public nddo_mpole_setup(nddo_mpole, natom)
Setup NDDO multipole type.
Definition semi_empirical_mpole_methods.F:269
semi_empirical_mpole_types
Definition of the semi empirical multipole integral expansions types.
Definition semi_empirical_mpole_types.F:12
semi_empirical_store_int_types
Type to store integrals for semi-empirical calculations.
Definition semi_empirical_store_int_types.F:13
semi_empirical_store_int_types::semi_empirical_si_create
subroutine, public semi_empirical_si_create(store_int_env, se_section, compression)
Allocate semi-empirical store integrals type.
Definition semi_empirical_store_int_types.F:71
semi_empirical_types
Definition of the semi empirical parameter types.
Definition semi_empirical_types.F:12
semi_empirical_types::se_taper_create
subroutine, public se_taper_create(se_taper, integral_screening, do_ewald, taper_cou, range_cou, taper_exc, range_exc, taper_scr, range_scr, taper_lrc, range_lrc)
Creates the taper type used in SE calculations.
Definition semi_empirical_types.F:600
semi_empirical_utils
Working with the semi empirical parameter types.
Definition semi_empirical_utils.F:12
semi_empirical_utils::se_cutoff_compatible
subroutine, public se_cutoff_compatible(se_control, se_section, cell, output_unit)
Reset cutoffs trying to be somehow a bit smarter.
Definition semi_empirical_utils.F:56
tblite_interface
interface to tblite
Definition tblite_interface.F:14
tblite_interface::tb_set_calculator
subroutine, public tb_set_calculator(tb, typ)
...
Definition tblite_interface.F:390
tblite_interface::tb_init_wf
subroutine, public tb_init_wf(tb)
initialize wavefunction ...
Definition tblite_interface.F:234
tblite_interface::tb_init_geometry
subroutine, public tb_init_geometry(qs_env, tb)
intialize geometry objects ...
Definition tblite_interface.F:124
tblite_interface::tb_get_basis
subroutine, public tb_get_basis(tb, gto_basis_set, element_symbol, param, occ)
...
Definition tblite_interface.F:584
transport
routines for DFT+NEGF calculations (coupling with the quantum transport code OMEN)
Definition transport.F:19
transport::transport_env_create
subroutine, public transport_env_create(qs_env)
creates the transport environment
Definition transport.F:124
xtb_parameters
Read xTB parameters.
Definition xtb_parameters.F:12
xtb_parameters::xtb_parameters_set
subroutine, public xtb_parameters_set(param)
Read atom parameters for xTB Hamiltonian from input file.
Definition xtb_parameters.F:470
xtb_parameters::xtb_parameters_init
subroutine, public xtb_parameters_init(param, gfn_type, element_symbol, parameter_file_path, parameter_file_name, para_env)
...
Definition xtb_parameters.F:178
xtb_parameters::init_xtb_basis
subroutine, public init_xtb_basis(param, gto_basis_set, ngauss)
...
Definition xtb_parameters.F:544
xtb_potentials
xTB (repulsive) pair potentials Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov JCTC 1...
Definition xtb_potentials.F:15
xtb_potentials::xtb_pp_radius
subroutine, public xtb_pp_radius(qs_kind_set, ppradius, eps_pair, kfparam)
...
Definition xtb_potentials.F:356
xtb_types
Definition of the xTB parameter types.
Definition xtb_types.F:20
xtb_types::allocate_xtb_atom_param
subroutine, public allocate_xtb_atom_param(xtb_parameter)
...
Definition xtb_types.F:99
xtb_types::set_xtb_atom_param
subroutine, public set_xtb_atom_param(xtb_parameter, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, hen, zeta, xi, kappa0, alpg, electronegativity, occupation, chmax, en, kqat2, kcn, kq)
...
Definition xtb_types.F:299
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:654
cp_control_types::dftb_control_type
Definition cp_control_types.F:149
cp_control_types::gapw_control_type
Definition cp_control_types.F:286
cp_control_types::qs_control_type
Definition cp_control_types.F:420
cp_control_types::semi_empirical_control_type
Definition cp_control_types.F:261
cp_control_types::xtb_control_type
Definition cp_control_types.F:193
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_subsys_types::cp_subsys_type
represents a system: atoms, molecules, their pos,vel,...
Definition cp_subsys_types.F:89
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
ec_env_types::energy_correction_type
Contains information on the energy correction functional for KG.
Definition ec_env_types.F:63
ewald_environment_types::ewald_environment_type
to build arrays of pointers
Definition ewald_environment_types.F:64
ewald_pw_types::ewald_pw_type
Definition ewald_pw_types.F:63
exstates_types::excited_energy_type
Contains information on the excited states energy.
Definition exstates_types.F:54
fist_nonbond_env_types::fist_nonbond_env_type
Definition fist_nonbond_env_types.F:86
global_types::global_environment_type
contains the initially parsed file and the initial parallel environment
Definition global_types.F:66
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:166
lri_environment_types::lri_environment_type
Definition lri_environment_types.F:271
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:151
molecule_types::molecule_type
Definition molecule_types.F:159
mp2_types::mp2_type
Definition mp2_types.F:345
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
qmmm_types_low::qmmm_env_qm_type
...
Definition qmmm_types_low.F:195
qs_dftb_types::qs_dftb_pairpot_type
Definition qs_dftb_types.F:47
qs_dispersion_types::qs_dispersion_type
Definition qs_dispersion_types.F:34
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_gcp_types::qs_gcp_type
Definition qs_gcp_types.F:38
qs_harris_types::harris_type
Contains information on the Harris method.
Definition qs_harris_types.F:63
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:45
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
qs_rho0_types::rho0_mpole_type
Definition qs_rho0_types.F:52
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56
qs_wf_history_types::qs_wf_history_type
keeps track of the previous wavefunctions and can extrapolate them for the next step of md
Definition qs_wf_history_types.F:102
rel_control_types::rel_control_type
contains the parameters needed by a relativistic calculation
Definition rel_control_types.F:55
scf_control_types::scf_control_type
Definition scf_control_types.F:125
semi_empirical_mpole_types::nddo_mpole_type
Global Multipolar NDDO information type.
Definition semi_empirical_mpole_types.F:54
semi_empirical_store_int_types::semi_empirical_si_type
Semi-empirical store integrals type.
Definition semi_empirical_store_int_types.F:43
semi_empirical_types::se_taper_type
Taper type use in semi-empirical calculations.
Definition semi_empirical_types.F:158