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qs_environment.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \par History
10!> - Merged with the Quickstep MODULE method_specification (17.01.2002,MK)
11!> - USE statements cleaned, added
12!> (25.09.2002,MK)
13!> - Added more LSD structure (01.2003,Joost VandeVondele)
14!> - New molecule data types introduced (Sep. 2003,MK)
15!> - Cleaning; getting rid of pnode (02.10.2003,MK)
16!> - Sub-system setup added (08.10.2003,MK)
17!> \author MK (18.05.2000)
18! **************************************************************************************************
19MODULE qs_environment
20 USE almo_scf_env_methods, ONLY: almo_scf_env_create
21 USE atom_kind_orbitals, ONLY: calculate_atomic_relkin
22 USE atomic_kind_types, ONLY: atomic_kind_type
23 USE auto_basis, ONLY: create_lri_aux_basis_set,&
24 create_ri_aux_basis_set
25 USE basis_set_container_types, ONLY: add_basis_set_to_container
26 USE basis_set_types, ONLY: basis_sort_zet,&
27 create_primitive_basis_set,&
28 deallocate_gto_basis_set,&
29 gto_basis_set_type
30 USE bibliography, ONLY: iannuzzi2006,&
31 iannuzzi2007,&
32 cite_reference,&
33 cp2kqs2020
34 USE cell_types, ONLY: cell_type
35 USE cp_blacs_env, ONLY: cp_blacs_env_create,&
36 cp_blacs_env_release,&
37 cp_blacs_env_type
38 USE cp_control_types, ONLY: dft_control_type,&
39 dftb_control_type,&
40 gapw_control_type,&
41 qs_control_type,&
42 semi_empirical_control_type,&
43 xtb_control_type
44 USE cp_control_utils, ONLY: &
45 read_ddapc_section, read_dft_control, read_mgrid_section, read_qs_section, &
46 read_rixs_control, read_tddfpt2_control, write_admm_control, write_dft_control, &
47 write_qs_control
48 USE cp_ddapc_types, ONLY: cp_ddapc_ewald_create
49 USE cp_log_handling, ONLY: cp_get_default_logger,&
50 cp_logger_get_default_io_unit,&
51 cp_logger_type,&
52 cp_to_string
53 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
54 cp_print_key_unit_nr
55 USE cp_subsys_types, ONLY: cp_subsys_type
56 USE cp_symmetry, ONLY: write_symmetry
57 USE distribution_1d_types, ONLY: distribution_1d_release,&
58 distribution_1d_type
59 USE distribution_methods, ONLY: distribute_molecules_1d
60 USE ec_env_types, ONLY: energy_correction_type
61 USE ec_environment, ONLY: ec_env_create,&
62 ec_write_input
63 USE et_coupling_types, ONLY: et_coupling_create
64 USE ewald_environment_types, ONLY: ewald_env_create,&
65 ewald_env_get,&
66 ewald_env_set,&
67 ewald_environment_type,&
68 read_ewald_section,&
69 read_ewald_section_tb
70 USE ewald_pw_methods, ONLY: ewald_pw_grid_update
71 USE ewald_pw_types, ONLY: ewald_pw_create,&
72 ewald_pw_type
73 USE exstates_types, ONLY: excited_energy_type,&
74 exstate_create
75 USE external_potential_types, ONLY: get_potential,&
76 init_potential,&
77 set_potential
78 USE fist_nonbond_env_types, ONLY: fist_nonbond_env_create,&
79 fist_nonbond_env_type
80 USE gamma, ONLY: init_md_ftable
81 USE global_types, ONLY: global_environment_type
82 USE hartree_local_methods, ONLY: init_coulomb_local
83 USE header, ONLY: dftb_header,&
84 qs_header,&
85 se_header,&
86 tblite_header,&
87 xtb_header
88 USE hfx_types, ONLY: compare_hfx_sections,&
89 hfx_create
90 USE input_constants, ONLY: &
91 atomic_guess, debug_run, diag_ot, dispersion_d2, dispersion_d3, dispersion_d3bj, &
92 do_et_ddapc, do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, &
93 do_method_gpw, do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, &
94 do_method_pdg, do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, &
95 do_method_rigpw, do_method_rm1, do_method_xtb, do_qmmm_gauss, do_qmmm_swave, general_roks, &
96 gfn1xtb, hden_atomic, kg_tnadd_embed_ri, linear_response_run, mtlr_atomic_perturbations, &
97 mtlr_reference_from_atomic, mtlr_reference_from_restart, rel_none, rel_trans_atom, &
98 restart_guess, smear_fermi_dirac, tblite_scc_mixer_tblite, tddfpt_kernel_none, &
99 vdw_pairpot_dftd2, vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, vdw_pairpot_dftd4, &
100 wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, wfi_use_guess_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_ival,&
104 section_get_ivals,&
105 section_vals_get,&
106 section_vals_get_subs_vals,&
107 section_vals_type,&
108 section_vals_val_get
109 USE kg_environment, ONLY: kg_env_create
110 USE kinds, ONLY: default_string_length,&
111 dp
112 USE kpoint_methods, ONLY: kpoint_env_initialize,&
113 kpoint_initialize,&
114 kpoint_initialize_mos
115 USE kpoint_types, ONLY: get_kpoint_info,&
116 kpoint_create,&
117 kpoint_reset_initialization,&
118 kpoint_type,&
119 read_kpoint_section,&
120 set_kpoint_info,&
121 write_kpoint_info
122 USE lri_environment_init, ONLY: lri_env_basis,&
123 lri_env_init
124 USE lri_environment_types, ONLY: lri_environment_type
125 USE machine, ONLY: m_flush
126 USE mathconstants, ONLY: pi
127 USE message_passing, ONLY: mp_para_env_type
128 USE molecule_kind_types, ONLY: molecule_kind_type,&
129 write_molecule_kind_set
130 USE molecule_types, ONLY: molecule_type
131 USE mp2_setup, ONLY: read_mp2_section
132 USE mp2_types, ONLY: mp2_env_create,&
133 mp2_type
134 USE multipole_types, ONLY: do_multipole_none
135 USE orbital_pointers, ONLY: init_orbital_pointers
136 USE orbital_transformation_matrices, ONLY: init_spherical_harmonics
137 USE particle_methods, ONLY: write_particle_distances,&
138 write_qs_particle_coordinates,&
139 write_structure_data
140 USE particle_types, ONLY: particle_type
141 USE physcon, ONLY: kelvin
142 USE pw_env_types, ONLY: pw_env_type
143 USE qmmm_types_low, ONLY: qmmm_env_qm_type
144 USE qs_basis_rotation_methods, ONLY: qs_basis_rotation
145 USE qs_dftb_parameters, ONLY: qs_dftb_param_init
146 USE qs_dftb_types, ONLY: qs_dftb_atom_type,&
147 qs_dftb_pairpot_type
148 USE qs_dftb_utils, ONLY: get_dftb_atom_param
149 USE qs_dispersion_nonloc, ONLY: qs_dispersion_nonloc_init
150 USE qs_dispersion_pairpot, ONLY: qs_dispersion_pairpot_init
151 USE qs_dispersion_types, ONLY: qs_dispersion_type
152 USE qs_dispersion_utils, ONLY: qs_dispersion_env_set,&
153 qs_write_dispersion
154 USE qs_energy_types, ONLY: allocate_qs_energy,&
155 qs_energy_type
156 USE qs_environment_methods, ONLY: qs_env_setup
157 USE qs_environment_types, ONLY: get_qs_env,&
158 qs_environment_type,&
159 set_qs_env
160 USE qs_force_types, ONLY: qs_force_type
161 USE qs_gcp_types, ONLY: qs_gcp_type
162 USE qs_gcp_utils, ONLY: qs_gcp_env_set,&
163 qs_gcp_init
164 USE qs_harris_types, ONLY: harris_rhoin_init,&
165 harris_type
166 USE qs_harris_utils, ONLY: harris_env_create,&
167 harris_write_input
168 USE qs_interactions, ONLY: init_interaction_radii,&
169 init_se_nlradius,&
170 write_core_charge_radii,&
171 write_paw_radii,&
172 write_pgf_orb_radii,&
173 write_ppl_radii,&
174 write_ppnl_radii
175 USE qs_kind_types, ONLY: &
176 check_qs_kind_set, get_qs_kind, get_qs_kind_set, init_cneo_basis_set, init_gapw_basis_set, &
177 init_gapw_nlcc, init_qs_kind_set, qs_kind_type, set_qs_kind, write_gto_basis_sets, &
178 write_qs_kind_set
179 USE qs_ks_types, ONLY: qs_ks_env_create,&
180 qs_ks_env_type,&
181 set_ks_env
182 USE qs_local_rho_types, ONLY: local_rho_type
183 USE qs_mo_types, ONLY: allocate_mo_set,&
184 mo_set_type
185 USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
186 USE qs_rho0_methods, ONLY: init_rho0
187 USE qs_rho0_types, ONLY: rho0_mpole_type
188 USE qs_rho_atom_methods, ONLY: init_rho_atom
189 USE qs_rho_atom_types, ONLY: rho_atom_type
190 USE qs_subsys_methods, ONLY: qs_subsys_create
191 USE qs_subsys_types, ONLY: qs_subsys_get,&
192 qs_subsys_set,&
193 qs_subsys_type
194 USE qs_wf_history_methods, ONLY: wfi_create,&
195 wfi_create_for_kp
196 USE qs_wf_history_types, ONLY: qs_wf_history_type,&
197 wfi_release
198 USE rel_control_types, ONLY: rel_c_create,&
199 rel_c_read_parameters,&
200 rel_control_type
201 USE scf_control_types, ONLY: scf_c_create,&
202 scf_c_read_parameters,&
203 scf_c_write_parameters,&
204 scf_control_type
205 USE semi_empirical_expns3_methods, ONLY: semi_empirical_expns3_setup
206 USE semi_empirical_int_arrays, ONLY: init_se_intd_array
207 USE semi_empirical_mpole_methods, ONLY: nddo_mpole_setup
208 USE semi_empirical_mpole_types, ONLY: nddo_mpole_type
209 USE semi_empirical_store_int_types, ONLY: semi_empirical_si_create,&
210 semi_empirical_si_type
211 USE semi_empirical_types, ONLY: se_taper_create,&
212 se_taper_type
213 USE semi_empirical_utils, ONLY: se_cutoff_compatible
214 USE tblite_interface, ONLY: tb_get_basis,&
215 tb_init_geometry,&
216 tb_init_wf,&
217 tb_set_calculator
218 USE transport, ONLY: transport_env_create
219 USE xtb_parameters, ONLY: init_xtb_basis,&
220 xtb_parameters_init,&
221 xtb_parameters_set,&
222 xtb_spinpol_ext,&
223 xtb_spinpol_init
224 USE xtb_potentials, ONLY: xtb_pp_radius
225 USE xtb_types, ONLY: allocate_xtb_atom_param,&
226 get_xtb_atom_param,&
227 set_xtb_atom_param,&
228 write_xtb_atom_param
229#include "./base/base_uses.f90"
230
231 IMPLICIT NONE
232
233 PRIVATE
234
235 ! *** Global parameters ***
236 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment'
237
238 ! *** Public subroutines ***
239 PUBLIC :: qs_init
240
241CONTAINS
242
243! **************************************************************************************************
244!> \brief Read the input and the database files for the setup of the
245!> QUICKSTEP environment.
246!> \param qs_env ...
247!> \param para_env ...
248!> \param root_section ...
249!> \param globenv ...
250!> \param cp_subsys ...
251!> \param kpoint_env ...
252!> \param qmmm ...
253!> \param qmmm_env_qm ...
254!> \param force_env_section ...
255!> \param subsys_section ...
256!> \param use_motion_section ...
257!> \param silent ...
258!> \param multip ...
259!> \param charge ...
260!> \author Creation (22.05.2000,MK)
261! **************************************************************************************************
262 SUBROUTINE qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, &
263 qmmm, qmmm_env_qm, force_env_section, subsys_section, &
264 use_motion_section, silent, multip, charge)
265
266 TYPE(qs_environment_type), POINTER :: qs_env
267 TYPE(mp_para_env_type), POINTER :: para_env
268 TYPE(section_vals_type), OPTIONAL, POINTER :: root_section
269 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
270 TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
271 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoint_env
272 LOGICAL, INTENT(IN), OPTIONAL :: qmmm
273 TYPE(qmmm_env_qm_type), OPTIONAL, POINTER :: qmmm_env_qm
274 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
275 LOGICAL, INTENT(IN) :: use_motion_section
276 LOGICAL, INTENT(IN), OPTIONAL :: silent
277 INTEGER, INTENT(IN), OPTIONAL :: multip, charge
278
279 CHARACTER(LEN=default_string_length) :: basis_type
280 INTEGER :: ikind, method_id, nelectron_total, &
281 nkind, nkp_grid(3), tddfpt_kernel
282 LOGICAL :: dftb_kpoint_sym_restricted, do_active_space, do_admm, do_admm_rpa, do_bse, &
283 do_debug_fdiff, do_debug_forces, do_debug_stress_tensor, do_dftb_scc, do_dftb_scc_high_l, &
284 do_ec_hfx, do_et, do_exx, do_gw, do_hfx, do_kpoints, do_linear_response, do_mp2, &
285 do_ri_mp2, do_ri_rpa, do_ri_sos_mp2, do_tddfpt, do_tddfpt_unsupported_kpoints, &
286 do_wfc_low_scaling, do_wfc_low_scaling_kpoints, do_xtb_tblite, final_kpoint_reinit, &
287 is_identical, is_semi, kpoint_explicit, kpoint_verbose, mp2_present, my_qmmm, &
288 ot_energies, owned_kpoints, qmmm_decoupl, same_except_frac, use_real_wfn, use_ref_cell
289 REAL(kind=dp), DIMENSION(:, :), POINTER :: rtmat
290 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
291 TYPE(cell_type), POINTER :: my_cell, my_cell_ref
292 TYPE(cp_blacs_env_type), POINTER :: blacs_env
293 TYPE(dft_control_type), POINTER :: dft_control
294 TYPE(distribution_1d_type), POINTER :: local_particles
295 TYPE(energy_correction_type), POINTER :: ec_env
296 TYPE(excited_energy_type), POINTER :: exstate_env
297 TYPE(harris_type), POINTER :: harris_env
298 TYPE(kpoint_type), POINTER :: kpoints
299 TYPE(lri_environment_type), POINTER :: lri_env
300 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
301 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
302 TYPE(qs_ks_env_type), POINTER :: ks_env
303 TYPE(qs_subsys_type), POINTER :: subsys
304 TYPE(qs_wf_history_type), POINTER :: wf_history
305 TYPE(rel_control_type), POINTER :: rel_control
306 TYPE(scf_control_type), POINTER :: scf_control
307 TYPE(section_vals_type), POINTER :: active_space_section, admm_section, dft_section, &
308 ec_hfx_section, ec_section, et_coupling_section, gw_section, hfx_section, kpoint_section, &
309 mp2_section, rpa_hfx_section, tddfpt_section, transport_section
310
311 NULLIFY (my_cell, my_cell_ref, atomic_kind_set, particle_set, &
312 qs_kind_set, kpoint_section, dft_section, ec_section, &
313 subsys, ks_env, dft_control, blacs_env)
314
315 CALL set_qs_env(qs_env, input=force_env_section)
316 IF (.NOT. ASSOCIATED(subsys_section)) THEN
317 subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
318 END IF
319 CALL section_vals_val_get(force_env_section, "DFT%QS%METHOD", i_val=method_id)
320
321 ! QMMM
322 my_qmmm = .false.
323 IF (PRESENT(qmmm)) my_qmmm = qmmm
324 qmmm_decoupl = .false.
325 IF (PRESENT(qmmm_env_qm)) THEN
326 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
327 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
328 ! For GAUSS/SWAVE methods there could be a DDAPC decoupling requested
329 qmmm_decoupl = my_qmmm .AND. qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole .AND. &
330 method_id /= do_method_dftb .AND. method_id /= do_method_xtb
331 END IF
332 qs_env%qmmm_env_qm => qmmm_env_qm
333 END IF
334 CALL set_qs_env(qs_env=qs_env, qmmm=my_qmmm)
335
336 ! Possibly initialize arrays for SE
337 SELECT CASE (method_id)
338 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
339 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
340 CALL init_se_intd_array()
341 is_semi = .true.
342 CASE (do_method_xtb, do_method_dftb)
343 is_semi = .true.
344 CASE DEFAULT
345 is_semi = .false.
346 END SELECT
347
348 ALLOCATE (subsys)
349 CALL qs_subsys_create(subsys, para_env, &
350 force_env_section=force_env_section, &
351 subsys_section=subsys_section, &
352 use_motion_section=use_motion_section, &
353 root_section=root_section, &
354 cp_subsys=cp_subsys, &
355 elkind=is_semi, silent=silent)
356
357 ALLOCATE (ks_env)
358 CALL qs_ks_env_create(ks_env)
359 CALL set_ks_env(ks_env, subsys=subsys)
360 CALL set_qs_env(qs_env, ks_env=ks_env)
361
362 CALL qs_subsys_get(subsys, &
363 cell=my_cell, &
364 cell_ref=my_cell_ref, &
365 use_ref_cell=use_ref_cell, &
366 atomic_kind_set=atomic_kind_set, &
367 qs_kind_set=qs_kind_set, &
368 particle_set=particle_set)
369
370 CALL set_ks_env(ks_env, para_env=para_env)
371 IF (PRESENT(globenv)) THEN
372 CALL cp_blacs_env_create(blacs_env, para_env, globenv%blacs_grid_layout, &
373 globenv%blacs_repeatable)
374 ELSE
375 CALL cp_blacs_env_create(blacs_env, para_env)
376 END IF
377 CALL set_ks_env(ks_env, blacs_env=blacs_env)
378 CALL cp_blacs_env_release(blacs_env)
379
380 ! *** Setup the grids for the G-space Interpolation if any
381 CALL cp_ddapc_ewald_create(qs_env%cp_ddapc_ewald, qmmm_decoupl, my_cell, &
382 force_env_section, subsys_section, para_env)
383
384 ! kpoints
385 IF (PRESENT(kpoint_env)) THEN
386 owned_kpoints = .false.
387 kpoints => kpoint_env
388 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
389 CALL kpoint_initialize(kpoints, particle_set, my_cell)
390 ELSE
391 owned_kpoints = .true.
392 NULLIFY (kpoints)
393 CALL kpoint_create(kpoints)
394 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
395 kpoint_section => section_vals_get_subs_vals(qs_env%input, "DFT%KPOINTS")
396 CALL read_kpoint_section(kpoints, kpoint_section, my_cell%hmat, my_cell)
397 CALL section_vals_get(kpoint_section, explicit=kpoint_explicit)
398 ot_energies = .false.
399 CALL section_vals_val_get(qs_env%input, "DFT%SCF%OT%ENERGIES", l_val=ot_energies)
400 IF (.NOT. kpoint_explicit .AND. ot_energies) THEN
401 ! Use the production Mermin driver instead of maintaining a second sparse Gamma path.
402 CALL set_kpoint_info(kpoints, kp_scheme="GAMMA")
403 END IF
404 CALL get_kpoint_info(kpoints, verbose=kpoint_verbose)
405 IF (kpoint_verbose) CALL set_kpoint_info(kpoints, verbose=.false.)
406 do_hfx = .false.
407 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
408 CALL section_vals_get(hfx_section, explicit=do_hfx)
409 do_exx = .false.
410 rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
411 CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
412 do_admm = .false.
413 admm_section => section_vals_get_subs_vals(qs_env%input, "DFT%AUXILIARY_DENSITY_MATRIX_METHOD")
414 CALL section_vals_get(admm_section, explicit=do_admm)
415 do_gw = .false.
416 gw_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%GW")
417 CALL section_vals_get(gw_section, explicit=do_gw)
418 IF (.NOT. do_gw) THEN
419 gw_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%BANDSTRUCTURE%GW")
420 CALL section_vals_get(gw_section, explicit=do_gw)
421 END IF
422 do_tddfpt = .false.
423 do_tddfpt_unsupported_kpoints = .false.
424 do_bse = .false.
425 tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
426 CALL section_vals_get(tddfpt_section, explicit=do_tddfpt)
427 IF (do_tddfpt) THEN
428 CALL section_vals_val_get(tddfpt_section, "KERNEL", i_val=tddfpt_kernel)
429 do_tddfpt_unsupported_kpoints = tddfpt_kernel /= tddfpt_kernel_none
430 IF (.NOT. do_tddfpt_unsupported_kpoints) THEN
431 CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn)
432 IF (use_real_wfn) THEN
433 CALL cp_abort(__location__, "K-point TDDFPT requires complex wavefunctions.")
434 END IF
435 END IF
436 CALL section_vals_val_get(tddfpt_section, "DO_BSE", l_val=do_bse)
437 IF (.NOT. do_bse) THEN
438 CALL section_vals_val_get(tddfpt_section, "DO_BSE_W_ONLY", l_val=do_bse)
439 END IF
440 IF (.NOT. do_bse) THEN
441 CALL section_vals_val_get(tddfpt_section, "DO_BSE_GW_ONLY", l_val=do_bse)
442 END IF
443 END IF
444 do_active_space = .false.
445 active_space_section => section_vals_get_subs_vals(qs_env%input, "DFT%ACTIVE_SPACE")
446 CALL section_vals_get(active_space_section, explicit=do_active_space)
447 do_xtb_tblite = .false.
448 IF (method_id == do_method_xtb) THEN
449 CALL section_vals_val_get(qs_env%input, "DFT%QS%XTB%TBLITE%_SECTION_PARAMETERS_", &
450 l_val=do_xtb_tblite)
451 END IF
452 do_dftb_scc = .false.
453 IF (method_id == do_method_dftb) THEN
454 CALL section_vals_val_get(qs_env%input, "DFT%QS%DFTB%SELF_CONSISTENT", &
455 l_val=do_dftb_scc)
456 END IF
457 do_linear_response = .false.
458 IF (PRESENT(globenv)) do_linear_response = globenv%run_type_id == linear_response_run
459 do_debug_fdiff = .false.
460 IF (PRESENT(globenv)) do_debug_fdiff = globenv%run_type_id == debug_run
461 IF (do_debug_fdiff .AND. PRESENT(root_section)) THEN
462 CALL section_vals_val_get(root_section, "DEBUG%DEBUG_FORCES", &
463 l_val=do_debug_forces)
464 CALL section_vals_val_get(root_section, "DEBUG%DEBUG_STRESS_TENSOR", &
465 l_val=do_debug_stress_tensor)
466 do_debug_fdiff = do_debug_forces .OR. do_debug_stress_tensor
467 END IF
468 do_mp2 = .false.
469 do_ri_mp2 = .false.
470 do_ri_sos_mp2 = .false.
471 do_ri_rpa = .false.
472 do_wfc_low_scaling = .false.
473 do_wfc_low_scaling_kpoints = .false.
474 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
475 CALL section_vals_get(mp2_section, explicit=mp2_present)
476 IF (mp2_present) THEN
477 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%MP2%_SECTION_PARAMETERS_", &
478 l_val=do_mp2)
479 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", &
480 l_val=do_ri_mp2)
481 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", &
482 l_val=do_ri_sos_mp2)
483 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", &
484 l_val=do_ri_rpa)
485 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
486 l_val=do_wfc_low_scaling)
487 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%DO_KPOINTS", &
488 l_val=do_wfc_low_scaling_kpoints)
489 IF (.NOT. do_bse) THEN
490 CALL section_vals_val_get(qs_env%input, &
491 "DFT%XC%WF_CORRELATION%RI_RPA%GW%BSE%_SECTION_PARAMETERS_", &
492 l_val=do_bse)
493 END IF
494 END IF
495 CALL restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw, &
496 do_tddfpt_unsupported_kpoints, &
497 do_active_space, do_linear_response, &
498 do_debug_fdiff, &
499 do_mp2 .OR. do_ri_mp2 .OR. do_ri_sos_mp2, &
500 do_ri_rpa .AND. .NOT. do_gw, do_bse, &
501 do_wfc_low_scaling, do_wfc_low_scaling_kpoints, &
502 do_xtb_tblite, do_admm, .false.)
503 CALL kpoint_initialize(kpoints, particle_set, my_cell)
504 END IF
505
506 CALL qs_init_subsys(qs_env, para_env, subsys, my_cell, my_cell_ref, use_ref_cell, &
507 subsys_section, silent=silent, multip=multip, charge=charge)
508
509 CALL get_qs_env(qs_env, dft_control=dft_control)
510 IF (owned_kpoints) THEN
511 do_dftb_scc_high_l = .false.
512 IF (method_id == do_method_dftb .AND. do_dftb_scc) THEN
513 do_dftb_scc_high_l = dftb_kind_set_has_high_l(qs_kind_set)
514 END IF
515 CALL restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw, &
516 do_tddfpt_unsupported_kpoints, &
517 do_active_space, do_linear_response, &
518 do_debug_fdiff, &
519 do_mp2 .OR. do_ri_mp2 .OR. do_ri_sos_mp2, &
520 do_ri_rpa .AND. .NOT. do_gw, do_bse, &
521 do_wfc_low_scaling, do_wfc_low_scaling_kpoints, &
522 do_xtb_tblite, do_admm, do_dftb_scc_high_l, &
523 restricted=dftb_kpoint_sym_restricted)
524 final_kpoint_reinit = dftb_kpoint_sym_restricted .OR. kpoint_verbose
525 IF (final_kpoint_reinit) THEN
526 CALL kpoint_reset_initialization(kpoints)
527 CALL set_kpoint_info(kpoints, verbose=kpoint_verbose)
528 CALL kpoint_initialize(kpoints, particle_set, my_cell)
529 END IF
530 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
531 CALL write_kpoint_info(kpoints, dft_section=dft_section)
532 END IF
533 IF (method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
534 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
535 CALL lri_env_basis("LRI", qs_env, lri_env, qs_kind_set)
536 ELSE IF (method_id == do_method_rigpw) THEN
537 CALL cp_warn(__location__, "Experimental code: "// &
538 "RIGPW should only be used for testing.")
539 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
540 CALL lri_env_basis("RI", qs_env, lri_env, qs_kind_set)
541 END IF
542
543 IF (my_qmmm .AND. PRESENT(qmmm_env_qm) .AND. .NOT. dft_control%qs_control%commensurate_mgrids) THEN
544 IF ((qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
545 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) .AND. &
546 method_id /= do_method_dftb .AND. method_id /= do_method_xtb) THEN
547 CALL cp_abort(__location__, "QM/MM with coupling GAUSS or S-WAVE requires "// &
548 "keyword FORCE_EVAL/DFT/MGRID/COMMENSURATE to be enabled.")
549 END IF
550 END IF
551
552 ! more kpoint stuff
553 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints, blacs_env=blacs_env)
554 IF (do_kpoints) THEN
555 IF (dft_control%qs_control%do_ls_scf) THEN
556 cpabort("DFT%KPOINTS are not implemented with QS/LS_SCF; use a real-space supercell instead.")
557 END IF
558 CALL kpoint_env_initialize(kpoints, para_env, blacs_env, with_aux_fit=dft_control%do_admm)
559 CALL kpoint_initialize_mos(kpoints, qs_env%mos)
560 CALL get_qs_env(qs_env=qs_env, wf_history=wf_history)
561 CALL wfi_create_for_kp(wf_history)
562 END IF
563 ! basis set symmetry rotations
564 IF (do_kpoints) THEN
565 CALL qs_basis_rotation(qs_env, kpoints)
566 END IF
567
568 do_hfx = .false.
569 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
570 CALL section_vals_get(hfx_section, explicit=do_hfx)
571 CALL get_qs_env(qs_env, dft_control=dft_control, scf_control=scf_control, nelectron_total=nelectron_total)
572 IF (do_hfx) THEN
573 ! Retrieve particle_set and atomic_kind_set (needed for both kinds of initialization)
574 nkp_grid = 1
575 IF (do_kpoints) CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid)
576 IF (dft_control%do_admm) THEN
577 basis_type = 'AUX_FIT'
578 ELSE
579 basis_type = 'ORB'
580 END IF
581 CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
582 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
583 nelectron_total=nelectron_total, nkp_grid=nkp_grid)
584 END IF
585
586 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
587 CALL section_vals_get(mp2_section, explicit=mp2_present)
588 IF (mp2_present) THEN
589 cpassert(ASSOCIATED(qs_env%mp2_env))
590 CALL read_mp2_section(qs_env%input, qs_env%mp2_env)
591 ! create the EXX section if necessary
592 do_exx = .false.
593 rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
594 CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
595 IF (do_exx) THEN
596
597 ! do_exx in call of hfx_create decides whether to go without ADMM (do_exx=.TRUE.) or with
598 ! ADMM (do_exx=.FALSE.)
599 CALL section_vals_val_get(mp2_section, "RI_RPA%ADMM", l_val=do_admm_rpa)
600
601 ! Reuse the HFX integrals from the qs_env if applicable
602 qs_env%mp2_env%ri_rpa%reuse_hfx = .true.
603 IF (.NOT. do_hfx) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
604 CALL compare_hfx_sections(hfx_section, rpa_hfx_section, is_identical, same_except_frac)
605 IF (.NOT. (is_identical .OR. same_except_frac)) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
606 IF (dft_control%do_admm .AND. .NOT. do_admm_rpa) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
607
608 IF (.NOT. qs_env%mp2_env%ri_rpa%reuse_hfx) THEN
609 IF (do_admm_rpa) THEN
610 basis_type = 'AUX_FIT'
611 ELSE
612 basis_type = 'ORB'
613 END IF
614 CALL hfx_create(qs_env%mp2_env%ri_rpa%x_data, para_env, rpa_hfx_section, atomic_kind_set, &
615 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
616 nelectron_total=nelectron_total)
617 ELSE
618 qs_env%mp2_env%ri_rpa%x_data => qs_env%x_data
619 END IF
620 END IF
621 END IF
622
623 IF (dft_control%qs_control%do_kg) THEN
624 CALL cite_reference(iannuzzi2006)
625 CALL kg_env_create(qs_env, qs_env%kg_env, qs_kind_set, qs_env%input)
626 END IF
627
628 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
629 CALL section_vals_val_get(dft_section, "EXCITED_STATES%_SECTION_PARAMETERS_", &
630 l_val=qs_env%excited_state)
631 NULLIFY (exstate_env)
632 CALL exstate_create(exstate_env, qs_env%excited_state, dft_section)
633 CALL set_qs_env(qs_env, exstate_env=exstate_env)
634
635 et_coupling_section => section_vals_get_subs_vals(qs_env%input, &
636 "PROPERTIES%ET_COUPLING")
637 CALL section_vals_get(et_coupling_section, explicit=do_et)
638 IF (do_et) CALL et_coupling_create(qs_env%et_coupling)
639
640 transport_section => section_vals_get_subs_vals(qs_env%input, "DFT%TRANSPORT")
641 CALL section_vals_get(transport_section, explicit=qs_env%do_transport)
642 IF (qs_env%do_transport) THEN
643 CALL transport_env_create(qs_env)
644 END IF
645
646 CALL get_qs_env(qs_env, harris_env=harris_env)
647 IF (qs_env%harris_method) THEN
648 ! initialize the Harris input density and potential integrals
649 IF (harris_env%density_source == hden_atomic) THEN
650 CALL get_qs_env(qs_env, local_particles=local_particles)
651 CALL harris_rhoin_init(harris_env%rhoin, "RHOIN", qs_kind_set, atomic_kind_set, &
652 local_particles, dft_control%nspins)
653 ELSE
654 harris_env%rhoin%nspin = dft_control%nspins
655 END IF
656 ! Print information of the HARRIS section
657 CALL harris_write_input(harris_env)
658 END IF
659
660 NULLIFY (ec_env)
661 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
662 CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%_SECTION_PARAMETERS_", &
663 l_val=qs_env%energy_correction)
664 ec_section => section_vals_get_subs_vals(qs_env%input, "DFT%ENERGY_CORRECTION")
665 CALL ec_env_create(qs_env, ec_env, dft_section, ec_section)
666 CALL set_qs_env(qs_env, ec_env=ec_env)
667
668 IF (qs_env%energy_correction) THEN
669 ! Energy correction with Hartree-Fock exchange
670 ec_hfx_section => section_vals_get_subs_vals(ec_section, "XC%HF")
671 CALL section_vals_get(ec_hfx_section, explicit=do_ec_hfx)
672
673 IF (ec_env%do_ec_hfx) THEN
674
675 ! kpoints and HFX not yet compatible
676 IF (ec_env%do_kpoints) THEN
677 CALL cp_abort(__location__, &
678 "Energy correction methods with hybrid functionals "// &
679 "and kpoints is not yet available.")
680 END IF
681
682 ! Hybrid functionals require same basis
683 IF (ec_env%basis_inconsistent) THEN
684 CALL cp_abort(__location__, &
685 "Energy correction methods with hybrid functionals: "// &
686 "correction and ground state need to use the same basis. "// &
687 "Checked by comparing basis set names only.")
688 END IF
689
690 ! Similar to RPA_HFX we can check if HFX integrals from the qs_env can be reused
691 IF (ec_env%do_ec_admm .AND. .NOT. dft_control%do_admm) THEN
692 CALL cp_abort(__location__, "Need an ADMM input section for ADMM EC to work")
693 END IF
694
695 ec_env%reuse_hfx = .true.
696 IF (.NOT. do_hfx) ec_env%reuse_hfx = .false.
697 CALL compare_hfx_sections(hfx_section, ec_hfx_section, is_identical, same_except_frac)
698 IF (.NOT. (is_identical .OR. same_except_frac)) ec_env%reuse_hfx = .false.
699 IF (dft_control%do_admm .AND. .NOT. ec_env%do_ec_admm) ec_env%reuse_hfx = .false.
700
701 IF (.NOT. ec_env%reuse_hfx) THEN
702 IF (ec_env%do_ec_admm) THEN
703 basis_type = 'AUX_FIT'
704 ELSE
705 basis_type = 'ORB'
706 END IF
707 CALL hfx_create(ec_env%x_data, para_env, ec_hfx_section, atomic_kind_set, &
708 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
709 nelectron_total=nelectron_total)
710 ELSE
711 ec_env%x_data => qs_env%x_data
712 END IF
713 END IF
714
715 ! Print information of the EC section
716 CALL ec_write_input(ec_env)
717
718 END IF
719
720 IF (dft_control%qs_control%do_almo_scf) THEN
721 CALL almo_scf_env_create(qs_env)
722 END IF
723
724 ! see if we have atomic relativistic corrections
725 CALL get_qs_env(qs_env, rel_control=rel_control)
726 IF (rel_control%rel_method /= rel_none) THEN
727 IF (rel_control%rel_transformation == rel_trans_atom) THEN
728 nkind = SIZE(atomic_kind_set)
729 DO ikind = 1, nkind
730 NULLIFY (rtmat)
731 CALL calculate_atomic_relkin(atomic_kind_set(ikind), qs_kind_set(ikind), rel_control, rtmat)
732 IF (ASSOCIATED(rtmat)) CALL set_qs_kind(qs_kind_set(ikind), reltmat=rtmat)
733 END DO
734 END IF
735 END IF
736
737 END SUBROUTINE qs_init
738
739! **************************************************************************************************
740!> \brief Restrict atomic k-point symmetry for methods not supporting it yet
741!> \param kpoints ...
742!> \param method_id ...
743!> \param do_hfx ...
744!> \param do_exx ...
745!> \param do_gw ...
746!> \param do_tddfpt ...
747!> \param do_active_space ...
748!> \param do_linear_response ...
749!> \param do_debug_fdiff ...
750!> \param do_mp2 ...
751!> \param do_rpa ...
752!> \param do_bse ...
753!> \param do_wfc_low_scaling ...
754!> \param do_wfc_low_scaling_kpoints ...
755!> \param do_xtb_tblite ...
756!> \param do_admm ...
757!> \param do_dftb_scc_high_l ...
758!> \param restricted ...
759! **************************************************************************************************
760 SUBROUTINE restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw, &
761 do_tddfpt, do_active_space, do_linear_response, &
762 do_debug_fdiff, &
763 do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
764 do_wfc_low_scaling_kpoints, do_xtb_tblite, &
765 do_admm, do_dftb_scc_high_l, restricted)
766 TYPE(kpoint_type), POINTER :: kpoints
767 INTEGER, INTENT(IN) :: method_id
768 LOGICAL, INTENT(IN) :: do_hfx, do_exx, do_gw, do_tddfpt, do_active_space, &
769 do_linear_response, do_debug_fdiff, do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
770 do_wfc_low_scaling_kpoints, do_xtb_tblite, do_admm, do_dftb_scc_high_l
771 LOGICAL, INTENT(OUT), OPTIONAL :: restricted
772
773 CHARACTER(LEN=default_string_length) :: kp_scheme, reason
774 LOGICAL :: full_grid, inversion_symmetry_only, &
775 kpoint_symmetry
776
777 IF (PRESENT(restricted)) restricted = .false.
778
779 reason = unsupported_kpoint_method_reason(method_id, do_gw, do_tddfpt, do_linear_response, &
780 do_mp2, do_bse, do_xtb_tblite)
781 IF (len_trim(reason) > 0) THEN
782 CALL get_kpoint_info(kpoints, kp_scheme=kp_scheme)
783 IF (len_trim(kp_scheme) > 0 .AND. trim(kp_scheme) /= "NONE") THEN
784 IF (trim(reason) == "GW") THEN
785 CALL cp_abort(__location__, &
786 "DFT%KPOINTS are not supported with GW; use "// &
787 "WF_CORRELATION%LOW_SCALING%KPOINTS and RI_RPA%GW%KPOINTS_SELF_ENERGY "// &
788 "for GW k-point sampling.")
789 ELSE
790 CALL cp_abort(__location__, &
791 "DFT%KPOINTS are not supported with "//trim(reason)// &
792 "; remove DFT%KPOINTS for these calculations.")
793 END IF
794 END IF
795 END IF
796 IF (do_active_space) THEN
797 CALL get_kpoint_info(kpoints, kp_scheme=kp_scheme)
798 IF (len_trim(kp_scheme) > 0 .AND. trim(kp_scheme) /= "NONE" .AND. &
799 trim(kp_scheme) /= "GAMMA") THEN
800 CALL cp_abort(__location__, &
801 "Only Gamma-point DFT%KPOINTS are supported with ACTIVE_SPACE; "// &
802 "use SCHEME GAMMA, SCHEME NONE, or remove DFT%KPOINTS.")
803 END IF
804 END IF
805
806 CALL get_kpoint_info(kpoints, symmetry=kpoint_symmetry, full_grid=full_grid, &
807 inversion_symmetry_only=inversion_symmetry_only)
808 IF (.NOT. (kpoint_symmetry .AND. .NOT. full_grid .AND. .NOT. inversion_symmetry_only)) RETURN
809
810 reason = unsupported_atomic_kpoint_symmetry_reason(method_id, do_hfx, do_exx, do_gw, &
811 do_tddfpt, do_active_space, do_linear_response, &
812 do_debug_fdiff, &
813 do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
814 do_wfc_low_scaling_kpoints, do_xtb_tblite, &
815 do_admm, do_dftb_scc_high_l)
816 IF (len_trim(reason) == 0) RETURN
817
818 CALL cp_warn(__location__, &
819 "Atomic k-point symmetry is currently not implemented for "//trim(reason)// &
820 "; restricting to inversion/time-reversal symmetry.")
821 CALL set_kpoint_info(kpoints, inversion_symmetry_only=.true.)
822 IF (PRESENT(restricted)) restricted = .true.
823
824 END SUBROUTINE restrict_unsupported_atomic_kpoint_symmetry
825
826! **************************************************************************************************
827!> \brief Return the reason why k-points are not enabled for a method
828!> \param method_id ...
829!> \param do_gw ...
830!> \param do_tddfpt ...
831!> \param do_linear_response ...
832!> \param do_mp2 ...
833!> \param do_bse ...
834!> \param do_xtb_tblite ...
835!> \return reason
836! **************************************************************************************************
837 FUNCTION unsupported_kpoint_method_reason(method_id, do_gw, do_tddfpt, do_linear_response, &
838 do_mp2, do_bse, do_xtb_tblite) RESULT(reason)
839 INTEGER, INTENT(IN) :: method_id
840 LOGICAL, INTENT(IN) :: do_gw, do_tddfpt, do_linear_response, &
841 do_mp2, do_bse, do_xtb_tblite
842 CHARACTER(LEN=default_string_length) :: reason
843
844 reason = ""
845 mark_used(do_gw)
846 mark_used(do_mp2)
847 mark_used(do_xtb_tblite)
848
849 IF (do_bse) THEN
850 reason = "BSE"
851 RETURN
852 END IF
853 IF (do_tddfpt) THEN
854 reason = "TDDFPT/TDDFT"
855 RETURN
856 END IF
857 IF (do_linear_response) THEN
858 reason = "LINEAR_RESPONSE/DFPT"
859 RETURN
860 END IF
861 SELECT CASE (method_id)
862 CASE (do_method_rigpw)
863 reason = "RIGPW"
864 CASE (do_method_ofgpw)
865 reason = "OFGPW"
866 CASE (do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
867 do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_pnnl)
868 reason = "semiempirical methods"
869 CASE DEFAULT
870 reason = ""
871 END SELECT
872
873 END FUNCTION unsupported_kpoint_method_reason
874
875! **************************************************************************************************
876!> \brief Return the reason why atomic k-point symmetry is not enabled
877!> \param method_id ...
878!> \param do_hfx ...
879!> \param do_exx ...
880!> \param do_gw ...
881!> \param do_tddfpt ...
882!> \param do_active_space ...
883!> \param do_linear_response ...
884!> \param do_debug_fdiff ...
885!> \param do_mp2 ...
886!> \param do_rpa ...
887!> \param do_bse ...
888!> \param do_wfc_low_scaling ...
889!> \param do_wfc_low_scaling_kpoints ...
890!> \param do_xtb_tblite ...
891!> \param do_admm ...
892!> \param do_dftb_scc_high_l ...
893!> \return reason
894! **************************************************************************************************
895 FUNCTION unsupported_atomic_kpoint_symmetry_reason(method_id, do_hfx, do_exx, do_gw, do_tddfpt, &
896 do_active_space, do_linear_response, do_debug_fdiff, &
897 do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
898 do_wfc_low_scaling_kpoints, do_xtb_tblite, &
899 do_admm, do_dftb_scc_high_l) RESULT(reason)
900 INTEGER, INTENT(IN) :: method_id
901 LOGICAL, INTENT(IN) :: do_hfx, do_exx, do_gw, do_tddfpt, do_active_space, &
902 do_linear_response, do_debug_fdiff, do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
903 do_wfc_low_scaling_kpoints, do_xtb_tblite, do_admm, do_dftb_scc_high_l
904 CHARACTER(LEN=default_string_length) :: reason
905
906 reason = ""
907 mark_used(do_debug_fdiff)
908 mark_used(do_xtb_tblite)
909
910 SELECT CASE (method_id)
911 CASE (do_method_dftb)
912 IF (do_dftb_scc_high_l) reason = "SCC-DFTB with d orbitals"
913 CASE (do_method_lrigpw)
914 reason = "LRIGPW"
915 CASE (do_method_rigpw)
916 reason = "RIGPW"
917 CASE (do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
918 do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_pnnl)
919 reason = "semiempirical methods"
920 CASE DEFAULT
921 reason = ""
922 END SELECT
923
924 IF (len_trim(reason) > 0) RETURN
925 IF ((do_hfx .OR. do_exx) .AND. do_admm) THEN
926 reason = "HFX/HF with ADMM"
927 ELSE IF (do_bse) THEN
928 reason = "BSE"
929 ELSE IF (do_gw) THEN
930 reason = "GW"
931 ELSE IF (do_tddfpt) THEN
932 reason = "TDDFPT/TDDFT"
933 ELSE IF (do_active_space) THEN
934 reason = "ACTIVE_SPACE"
935 ELSE IF (do_linear_response) THEN
936 reason = "LINEAR_RESPONSE/DFPT"
937 ELSE IF (do_mp2) THEN
938 reason = "MP2"
939 ELSE IF (do_rpa .AND. do_wfc_low_scaling_kpoints) THEN
940 reason = "LOW_SCALING RPA"
941 ELSE IF (do_wfc_low_scaling) THEN
942 reason = "LOW_SCALING WF_CORRELATION"
943 ELSE IF (do_rpa) THEN
944 reason = "RPA"
945 END IF
946
947 END FUNCTION unsupported_atomic_kpoint_symmetry_reason
948
949! **************************************************************************************************
950!> \brief Return whether the DFTB kind set contains d orbitals
951!> \param qs_kind_set ...
952!> \return has_high_l
953! **************************************************************************************************
954 FUNCTION dftb_kind_set_has_high_l(qs_kind_set) RESULT(has_high_l)
955 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
956 LOGICAL :: has_high_l
957
958 INTEGER :: ikind, lmax
959 LOGICAL :: any_defined, defined
960 TYPE(qs_dftb_atom_type), POINTER :: dftb_parameter
961
962 has_high_l = .true.
963 IF (.NOT. ASSOCIATED(qs_kind_set)) RETURN
964
965 any_defined = .false.
966 DO ikind = 1, SIZE(qs_kind_set)
967 NULLIFY (dftb_parameter)
968 CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_parameter)
969 IF (.NOT. ASSOCIATED(dftb_parameter)) cycle
970 defined = .false.
971 lmax = -1
972 CALL get_dftb_atom_param(dftb_parameter, defined=defined, lmax=lmax)
973 IF (.NOT. defined) cycle
974 any_defined = .true.
975 IF (lmax > 1) RETURN
976 END DO
977
978 IF (any_defined) has_high_l = .false.
979
980 END FUNCTION dftb_kind_set_has_high_l
981
982! **************************************************************************************************
983!> \brief Initialize the qs environment (subsys)
984!> \param qs_env ...
985!> \param para_env ...
986!> \param subsys ...
987!> \param cell ...
988!> \param cell_ref ...
989!> \param use_ref_cell ...
990!> \param subsys_section ...
991!> \param silent ...
992!> \param multip ...
993!> \param charge ...
994!> \author Creation (22.05.2000,MK)
995! **************************************************************************************************
996 SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell, subsys_section, &
997 silent, multip, charge)
998
999 TYPE(qs_environment_type), POINTER :: qs_env
1000 TYPE(mp_para_env_type), POINTER :: para_env
1001 TYPE(qs_subsys_type), POINTER :: subsys
1002 TYPE(cell_type), POINTER :: cell, cell_ref
1003 LOGICAL, INTENT(in) :: use_ref_cell
1004 TYPE(section_vals_type), POINTER :: subsys_section
1005 LOGICAL, INTENT(in), OPTIONAL :: silent
1006 INTEGER, INTENT(IN), OPTIONAL :: multip, charge
1007
1008 CHARACTER(len=*), PARAMETER :: routinen = 'qs_init_subsys'
1009
1010 CHARACTER(len=2) :: element_symbol
1011 INTEGER :: gfn_type, handle, ikind, ispin, iw, lmax_sphere, maxl, maxlgto, maxlgto_lri, &
1012 maxlgto_nuc, maxlppl, maxlppnl, method_id, multiplicity, my_ival, n_ao, n_mo_add, &
1013 n_mo_auto, n_mo_target, natom, nelectron, ngauss, nkind, nlumo_dos, nlumo_molden, &
1014 nlumo_required, output_unit, sort_basis, tnadd_method
1015 INTEGER, DIMENSION(2) :: n_mo, nelectron_spin
1016 INTEGER, DIMENSION(5) :: ngaussflex, occ
1017 INTEGER, DIMENSION(:), POINTER :: mo_index_range
1018 LOGICAL :: all_potential_present, be_silent, cneo_potential_present, do_kpoints, do_ri_hfx, &
1019 do_ri_mp2, do_ri_rpa, do_ri_sos_mp2, do_rpa_ri_exx, do_wfc_im_time, e1terms, &
1020 has_unit_metric, lribas, mp2_present, orb_gradient, paw_atom
1021 REAL(kind=dp) :: alpha, ccore, ewald_rcut, fxx, maxocc, &
1022 rc, rcut, total_zeff_corr, &
1023 verlet_skin, zeff_correction
1024 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1025 TYPE(cp_logger_type), POINTER :: logger
1026 TYPE(dft_control_type), POINTER :: dft_control
1027 TYPE(dftb_control_type), POINTER :: dftb_control
1028 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
1029 TYPE(ewald_environment_type), POINTER :: ewald_env
1030 TYPE(ewald_pw_type), POINTER :: ewald_pw
1031 TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env
1032 TYPE(gapw_control_type), POINTER :: gapw_control
1033 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, &
1034 rhoin_basis, ri_aux_basis_set, &
1035 ri_hfx_basis, ri_xas_basis, &
1036 tmp_basis_set
1037 TYPE(harris_type), POINTER :: harris_env
1038 TYPE(local_rho_type), POINTER :: local_rho_set
1039 TYPE(lri_environment_type), POINTER :: lri_env
1040 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
1041 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
1042 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
1043 TYPE(mp2_type), POINTER :: mp2_env
1044 TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole
1045 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1046 TYPE(pw_env_type), POINTER :: pw_env
1047 TYPE(qs_control_type), POINTER :: qs_control
1048 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
1049 POINTER :: dftb_potential
1050 TYPE(qs_dispersion_type), POINTER :: dispersion_env
1051 TYPE(qs_energy_type), POINTER :: energy
1052 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
1053 TYPE(qs_gcp_type), POINTER :: gcp_env
1054 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1055 TYPE(qs_kind_type), POINTER :: qs_kind
1056 TYPE(qs_ks_env_type), POINTER :: ks_env
1057 TYPE(qs_wf_history_type), POINTER :: wf_history
1058 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
1059 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
1060 TYPE(scf_control_type), POINTER :: scf_control
1061 TYPE(se_taper_type), POINTER :: se_taper
1062 TYPE(section_vals_type), POINTER :: dft_section, et_coupling_section, et_ddapc_section, &
1063 ewald_section, harris_section, lri_section, mp2_section, nl_section, poisson_section, &
1064 pp_section, print_section, qs_section, rixs_section, se_section, tddfpt_section, &
1065 xc_section
1066 TYPE(semi_empirical_control_type), POINTER :: se_control
1067 TYPE(semi_empirical_si_type), POINTER :: se_store_int_env
1068 TYPE(xtb_control_type), POINTER :: xtb_control
1069
1070 CALL timeset(routinen, handle)
1071 NULLIFY (logger)
1072 logger => cp_get_default_logger()
1073 output_unit = cp_logger_get_default_io_unit(logger)
1074
1075 be_silent = .false.
1076 IF (PRESENT(silent)) be_silent = silent
1077
1078 CALL cite_reference(cp2kqs2020)
1079
1080 ! Initialise the Quickstep environment
1081 NULLIFY (mos, se_taper)
1082 NULLIFY (dft_control)
1083 NULLIFY (energy)
1084 NULLIFY (force)
1085 NULLIFY (local_molecules)
1086 NULLIFY (local_particles)
1087 NULLIFY (scf_control)
1088 NULLIFY (dft_section)
1089 NULLIFY (et_coupling_section)
1090 NULLIFY (ks_env)
1091 NULLIFY (mos_last_converged)
1092 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
1093 qs_section => section_vals_get_subs_vals(dft_section, "QS")
1094 et_coupling_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%ET_COUPLING")
1095 ! reimplemented TDDFPT
1096 tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
1097 rixs_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%RIXS")
1098
1099 CALL qs_subsys_get(subsys, particle_set=particle_set, &
1100 qs_kind_set=qs_kind_set, &
1101 atomic_kind_set=atomic_kind_set, &
1102 molecule_set=molecule_set, &
1103 molecule_kind_set=molecule_kind_set)
1104
1105 ! Read the input section with the DFT control parameters
1106 CALL read_dft_control(dft_control, dft_section, cell)
1107
1108 ! Set periodicity flag
1109 dft_control%qs_control%periodicity = sum(cell%perd)
1110
1111 ! Read the input section with the Quickstep control parameters
1112 CALL read_qs_section(dft_control%qs_control, qs_section, cell)
1113
1114 ! Print the Quickstep program banner (copyright and version number)
1115 IF (.NOT. be_silent) THEN
1116 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PROGRAM_BANNER", extension=".Log")
1117 CALL section_vals_val_get(qs_section, "METHOD", i_val=method_id)
1118 SELECT CASE (method_id)
1119 CASE DEFAULT
1120 CALL qs_header(iw)
1121 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
1122 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1123 CALL se_header(iw)
1124 CASE (do_method_dftb)
1125 CALL dftb_header(iw)
1126 CASE (do_method_xtb)
1127 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1128 CALL tblite_header(iw, dft_control%qs_control%xtb_control%tblite_method)
1129 ELSE
1130 gfn_type = dft_control%qs_control%xtb_control%gfn_type
1131 CALL xtb_header(iw, gfn_type)
1132 END IF
1133 END SELECT
1134 CALL cp_print_key_finished_output(iw, logger, dft_section, &
1135 "PRINT%PROGRAM_BANNER")
1136 END IF
1137
1138 IF (dft_control%do_sccs .AND. dft_control%qs_control%gapw) THEN
1139 cpabort("SCCS is not yet implemented with GAPW")
1140 END IF
1141 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
1142 IF (do_kpoints) THEN
1143 IF (dft_control%nspins == 2 .AND. dft_control%qs_control%xtb .AND. &
1144 .NOT. dft_control%qs_control%xtb_control%do_tblite .AND. &
1145 dft_control%qs_control%xtb_control%gfn_type == gfn1xtb .AND. &
1146 dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite .AND. &
1147 .NOT. dft_control%qs_control%xtb_control%tblite_mixer_damping_explicit) THEN
1148 CALL cp_warn(__location__, &
1149 "Reducing XTB/TBLITE_MIXER/DAMPING to 0.25 for CP2K-internal GFN1-xTB "// &
1150 "UKS k-point calculations with SCC_MIXER TBLITE. Set XTB/TBLITE_MIXER/DAMPING "// &
1151 "explicitly to override this conservative fallback.")
1152 dft_control%qs_control%xtb_control%tblite_mixer_damping = 0.25_dp
1153 END IF
1154 ! reset some of the settings for wfn extrapolation for kpoints
1155 SELECT CASE (dft_control%qs_control%wf_interpolation_method_nr)
1156 CASE (wfi_linear_wf_method_nr, wfi_linear_ps_method_nr)
1157 CALL cp_warn(__location__, "Linear WFN-based extrapolation methods are not "// &
1158 "implemented for k-points. Switching to USE_PREV_WF.")
1159 dft_control%qs_control%wf_interpolation_method_nr = wfi_use_prev_wf_method_nr
1160 END SELECT
1161 END IF
1162
1163 ! Check if any kind of electron transfer calculation has to be performed
1164 CALL section_vals_val_get(et_coupling_section, "TYPE_OF_CONSTRAINT", i_val=my_ival)
1165 dft_control%qs_control%et_coupling_calc = .false.
1166 IF (my_ival == do_et_ddapc) THEN
1167 et_ddapc_section => section_vals_get_subs_vals(et_coupling_section, "DDAPC_RESTRAINT_A")
1168 dft_control%qs_control%et_coupling_calc = .true.
1169 dft_control%qs_control%ddapc_restraint = .true.
1170 CALL read_ddapc_section(dft_control%qs_control, ddapc_restraint_section=et_ddapc_section)
1171 END IF
1172
1173 CALL read_mgrid_section(dft_control%qs_control, dft_section)
1174
1175 ! Reimplemented TDDFPT
1176 CALL read_tddfpt2_control(dft_control%tddfpt2_control, tddfpt_section, dft_control%qs_control)
1177
1178 ! RIXS
1179 CALL section_vals_get(rixs_section, explicit=qs_env%do_rixs)
1180 IF (qs_env%do_rixs) THEN
1181 CALL read_rixs_control(dft_control%rixs_control, rixs_section, dft_control%qs_control)
1182 END IF
1183
1184 ! Create relativistic control section
1185 block
1186 TYPE(rel_control_type), POINTER :: rel_control
1187 ALLOCATE (rel_control)
1188 CALL rel_c_create(rel_control)
1189 CALL rel_c_read_parameters(rel_control, dft_section)
1190 CALL set_qs_env(qs_env, rel_control=rel_control)
1191 END block
1192
1193 ! Read DFTB parameter files
1194 IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1195 NULLIFY (ewald_env, ewald_pw, dftb_potential)
1196 dftb_control => dft_control%qs_control%dftb_control
1197 CALL qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, &
1198 subsys_section=subsys_section, para_env=para_env)
1199 CALL set_qs_env(qs_env, dftb_potential=dftb_potential)
1200 ! check for Ewald
1201 IF (dftb_control%do_ewald) THEN
1202 ALLOCATE (ewald_env)
1203 CALL ewald_env_create(ewald_env, para_env)
1204 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1205 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1206 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1207 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
1208 CALL get_qs_kind_set(qs_kind_set, basis_rcut=ewald_rcut)
1209 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
1210 cell_periodic=cell%perd)
1211 ALLOCATE (ewald_pw)
1212 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
1213 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
1214 END IF
1215 ELSE IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1216 ! Read xTB parameter file
1217 xtb_control => dft_control%qs_control%xtb_control
1218 CALL get_qs_env(qs_env, nkind=nkind)
1219 IF (xtb_control%do_tblite) THEN
1220 ! put geometry to tblite
1221 CALL tb_init_geometry(qs_env, qs_env%tb_tblite)
1222 ! select tblite method
1223 CALL tb_set_calculator(qs_env%tb_tblite, xtb_control%tblite_method, &
1224 xtb_control%tblite_accuracy, xtb_control%tblite_param_file)
1225 !set up wave function
1226 CALL tb_init_wf(qs_env%tb_tblite, dft_control)
1227 !get basis set
1228 DO ikind = 1, nkind
1229 qs_kind => qs_kind_set(ikind)
1230 ! Setup proper xTB parameters
1231 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
1232 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
1233 ! Set default parameters
1234 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
1235
1236 NULLIFY (tmp_basis_set)
1237 CALL tb_get_basis(qs_env%tb_tblite, tmp_basis_set, element_symbol, qs_kind%xtb_parameter, occ)
1238 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
1239 CALL set_xtb_atom_param(qs_kind%xtb_parameter, occupation=occ)
1240
1241 !setting the potential for the computation
1242 zeff_correction = 0.0_dp
1243 CALL init_potential(qs_kind%all_potential, itype="BARE", &
1244 zeff=real(sum(occ), dp), zeff_correction=zeff_correction)
1245 END DO
1246 ELSE
1247 NULLIFY (ewald_env, ewald_pw)
1248 DO ikind = 1, nkind
1249 qs_kind => qs_kind_set(ikind)
1250 ! Setup proper xTB parameters
1251 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
1252 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
1253 ! Set default parameters
1254 gfn_type = dft_control%qs_control%xtb_control%gfn_type
1255 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
1256 CALL xtb_parameters_init(qs_kind%xtb_parameter, gfn_type, element_symbol, &
1257 xtb_control%parameter_file_path, xtb_control%parameter_file_name, &
1258 para_env)
1259 IF (xtb_control%do_spinpol) THEN
1260 CALL xtb_spinpol_init(qs_kind%xtb_parameter, gfn_type, element_symbol, &
1261 xtb_control%parameter_file_path, xtb_control%spinpol_param_file_name, &
1262 para_env)
1263 CALL xtb_spinpol_ext(qs_kind%xtb_parameter, gfn_type, xtb_control)
1264 END IF
1265 ! set dependent parameters
1266 CALL xtb_parameters_set(qs_kind%xtb_parameter)
1267 ! Generate basis set
1268 NULLIFY (tmp_basis_set)
1269 IF (qs_kind%xtb_parameter%z == 1) THEN
1270 ! special case hydrogen
1271 ngauss = xtb_control%h_sto_ng
1272 ELSE
1273 ngauss = xtb_control%sto_ng
1274 END IF
1275 IF (qs_kind%xtb_parameter%defined) THEN
1276 IF (xtb_control%sto_flex) THEN
1277 CALL get_xtb_atom_param(qs_kind%xtb_parameter, ngauss=ngaussflex)
1278 CALL init_xtb_basis(qs_kind%xtb_parameter, tmp_basis_set, ngauss, ngaussflex)
1279 ELSE
1280 CALL init_xtb_basis(qs_kind%xtb_parameter, tmp_basis_set, ngauss)
1281 END IF
1282 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
1283 ELSE
1284 CALL set_qs_kind(qs_kind, ghost=.true.)
1285 IF (ASSOCIATED(qs_kind%all_potential)) THEN
1286 DEALLOCATE (qs_kind%all_potential%elec_conf)
1287 DEALLOCATE (qs_kind%all_potential)
1288 END IF
1289 END IF
1290 ! potential
1291 IF (qs_kind%xtb_parameter%defined) THEN
1292 zeff_correction = 0.0_dp
1293 CALL init_potential(qs_kind%all_potential, itype="BARE", &
1294 zeff=qs_kind%xtb_parameter%zeff, zeff_correction=zeff_correction)
1295 CALL get_potential(qs_kind%all_potential, alpha_core_charge=alpha)
1296 ccore = qs_kind%xtb_parameter%zeff*sqrt((alpha/pi)**3)
1297 CALL set_potential(qs_kind%all_potential, ccore_charge=ccore)
1298 qs_kind%xtb_parameter%zeff = qs_kind%xtb_parameter%zeff - zeff_correction
1299 END IF
1300 CALL write_xtb_atom_param(qs_kind%xtb_parameter, gfn_type, subsys_section)
1301 END DO
1302 !
1303 ! set repulsive potential range
1304 !
1305 ALLOCATE (xtb_control%rcpair(nkind, nkind))
1306 CALL xtb_pp_radius(qs_kind_set, xtb_control%rcpair, xtb_control%eps_pair, xtb_control%kf)
1307 ! check for Ewald
1308 IF (xtb_control%do_ewald) THEN
1309 ALLOCATE (ewald_env)
1310 CALL ewald_env_create(ewald_env, para_env)
1311 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1312 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1313 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1314 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
1315 IF (gfn_type == 0) THEN
1316 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
1317 silent=silent, pset="EEQ", cell_periodic=cell%perd)
1318 ELSE
1319 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
1320 silent=silent, cell_periodic=cell%perd)
1321 END IF
1322 ALLOCATE (ewald_pw)
1323 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
1324 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
1325 END IF
1326 END IF
1327 END IF
1328 ! lri or ri env initialization
1329 lri_section => section_vals_get_subs_vals(qs_section, "LRIGPW")
1330 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1331 dft_control%qs_control%lri_optbas .OR. &
1332 dft_control%qs_control%method_id == do_method_rigpw) THEN
1333 CALL lri_env_init(lri_env, lri_section)
1334 CALL set_qs_env(qs_env, lri_env=lri_env)
1335 END IF
1336
1337 ! Check basis and fill in missing parts
1338 CALL check_qs_kind_set(qs_kind_set, dft_control, subsys_section=subsys_section)
1339
1340 ! Check that no all-electron potential is present if GPW or GAPW_XC
1341 CALL get_qs_kind_set(qs_kind_set, all_potential_present=all_potential_present)
1342 IF ((dft_control%qs_control%method_id == do_method_gpw) .OR. &
1343 (dft_control%qs_control%method_id == do_method_gapw_xc) .OR. &
1344 (dft_control%qs_control%method_id == do_method_ofgpw)) THEN
1345 IF (all_potential_present) THEN
1346 cpabort("All-electron calculations with GPW, GAPW_XC, and OFGPW are not implemented")
1347 END IF
1348 END IF
1349
1350 ! Check that no cneo potential is present if not GAPW
1351 CALL get_qs_kind_set(qs_kind_set, cneo_potential_present=cneo_potential_present)
1352 IF (cneo_potential_present .AND. &
1353 dft_control%qs_control%method_id /= do_method_gapw) THEN
1354 cpabort("CNEO calculations require GAPW method")
1355 END IF
1356
1357 ! DFT+U
1358 CALL get_qs_kind_set(qs_kind_set, dft_plus_u_atom_present=dft_control%dft_plus_u)
1359
1360 ! Minimum tracking linear response U and J
1361 CALL get_qs_kind_set(qs_kind_set, do_mtlr_present=dft_control%mtlr_u_j)
1362
1363 IF (dft_control%do_admm) THEN
1364 ! Check if ADMM basis is available
1365 CALL get_qs_env(qs_env, nkind=nkind)
1366 DO ikind = 1, nkind
1367 NULLIFY (aux_fit_basis)
1368 qs_kind => qs_kind_set(ikind)
1369 CALL get_qs_kind(qs_kind, basis_set=aux_fit_basis, basis_type="AUX_FIT")
1370 IF (.NOT. (ASSOCIATED(aux_fit_basis))) THEN
1371 ! AUX_FIT basis set is not available
1372 cpabort("AUX_FIT basis set is not defined. ")
1373 END IF
1374 END DO
1375 END IF
1376
1377 lribas = .false.
1378 e1terms = .false.
1379 IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1380 lribas = .true.
1381 CALL get_qs_env(qs_env, lri_env=lri_env)
1382 e1terms = lri_env%exact_1c_terms
1383 END IF
1384 IF (dft_control%qs_control%do_kg) THEN
1385 CALL section_vals_val_get(dft_section, "KG_METHOD%TNADD_METHOD", i_val=tnadd_method)
1386 IF (tnadd_method == kg_tnadd_embed_ri) lribas = .true.
1387 END IF
1388 IF (lribas) THEN
1389 ! Check if LRI_AUX basis is available, auto-generate if needed
1390 CALL get_qs_env(qs_env, nkind=nkind)
1391 DO ikind = 1, nkind
1392 NULLIFY (lri_aux_basis)
1393 qs_kind => qs_kind_set(ikind)
1394 CALL get_qs_kind(qs_kind, basis_set=lri_aux_basis, basis_type="LRI_AUX")
1395 IF (.NOT. (ASSOCIATED(lri_aux_basis))) THEN
1396 ! LRI_AUX basis set is not yet loaded
1397 CALL cp_warn(__location__, "Automatic Generation of LRI_AUX basis. "// &
1398 "This is experimental code.")
1399 ! Generate a default basis
1400 CALL create_lri_aux_basis_set(lri_aux_basis, qs_kind, dft_control%auto_basis_lri_aux, e1terms)
1401 CALL add_basis_set_to_container(qs_kind%basis_sets, lri_aux_basis, "LRI_AUX")
1402 END IF
1403 END DO
1404 END IF
1405
1406 CALL section_vals_val_get(qs_env%input, "DFT%XC%HF%RI%_SECTION_PARAMETERS_", l_val=do_ri_hfx)
1407 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF%RI%_SECTION_PARAMETERS_", &
1408 l_val=do_rpa_ri_exx)
1409 IF (do_ri_hfx .OR. do_rpa_ri_exx) THEN
1410 CALL get_qs_env(qs_env, nkind=nkind)
1411 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
1412 DO ikind = 1, nkind
1413 NULLIFY (ri_hfx_basis)
1414 qs_kind => qs_kind_set(ikind)
1415 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_hfx_basis, &
1416 basis_type="RI_HFX")
1417 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
1418 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1419 IF (dft_control%do_admm) THEN
1420 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
1421 basis_type="AUX_FIT", basis_sort=sort_basis)
1422 ELSE
1423 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
1424 basis_sort=sort_basis)
1425 END IF
1426 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HFX")
1427 END IF
1428 END DO
1429 END IF
1430
1431 IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1432 ! Check if RI_HXC basis is available, auto-generate if needed
1433 CALL get_qs_env(qs_env, nkind=nkind)
1434 DO ikind = 1, nkind
1435 NULLIFY (ri_hfx_basis)
1436 qs_kind => qs_kind_set(ikind)
1437 CALL get_qs_kind(qs_kind, basis_set=ri_hfx_basis, basis_type="RI_HXC")
1438 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
1439 ! Generate a default basis
1440 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hxc)
1441 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HXC")
1442 END IF
1443 END DO
1444 END IF
1445
1446 ! Harris method
1447 NULLIFY (harris_env)
1448 CALL section_vals_val_get(dft_section, "HARRIS_METHOD%_SECTION_PARAMETERS_", &
1449 l_val=qs_env%harris_method)
1450 harris_section => section_vals_get_subs_vals(dft_section, "HARRIS_METHOD")
1451 CALL harris_env_create(qs_env, harris_env, harris_section)
1452 CALL set_qs_env(qs_env, harris_env=harris_env)
1453 !
1454 IF (qs_env%harris_method .AND. qs_env%harris_env%density_source == hden_atomic) THEN
1455 CALL get_qs_env(qs_env, nkind=nkind)
1456 ! Check if RI_HXC basis is available, auto-generate if needed
1457 DO ikind = 1, nkind
1458 NULLIFY (tmp_basis_set)
1459 qs_kind => qs_kind_set(ikind)
1460 CALL get_qs_kind(qs_kind, basis_set=rhoin_basis, basis_type="RHOIN")
1461 IF (.NOT. (ASSOCIATED(rhoin_basis))) THEN
1462 ! Generate a default basis
1463 CALL create_ri_aux_basis_set(tmp_basis_set, qs_kind, dft_control%auto_basis_ri_hxc)
1464 CALL create_primitive_basis_set(tmp_basis_set, rhoin_basis, lmax=0)
1465 CALL deallocate_gto_basis_set(tmp_basis_set)
1466 CALL add_basis_set_to_container(qs_kind%basis_sets, rhoin_basis, "RHOIN")
1467 END IF
1468 END DO
1469 END IF
1470
1471 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
1472 CALL section_vals_get(mp2_section, explicit=mp2_present)
1473 IF (mp2_present) THEN
1474
1475 ! basis should be sorted for imaginary time RPA/GW
1476 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
1477 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
1478 l_val=do_wfc_im_time)
1479
1480 IF (do_wfc_im_time .AND. sort_basis /= basis_sort_zet) THEN
1481 CALL cp_warn(__location__, &
1482 "Low-scaling RPA requires SORT_BASIS EXP keyword (in DFT input section) for good performance")
1483 END IF
1484
1485 ! Check if RI_AUX basis (for MP2/RPA) is given, auto-generate if not
1486 CALL mp2_env_create(qs_env%mp2_env)
1487 CALL get_qs_env(qs_env, mp2_env=mp2_env, nkind=nkind)
1488 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", l_val=do_ri_mp2)
1489 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", l_val=do_ri_sos_mp2)
1490 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", l_val=do_ri_rpa)
1491 IF (do_ri_mp2 .OR. do_ri_sos_mp2 .OR. do_ri_rpa) THEN
1492 DO ikind = 1, nkind
1493 NULLIFY (ri_aux_basis_set)
1494 qs_kind => qs_kind_set(ikind)
1495 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_aux_basis_set, &
1496 basis_type="RI_AUX")
1497 IF (.NOT. (ASSOCIATED(ri_aux_basis_set))) THEN
1498 ! RI_AUX basis set is not yet loaded
1499 ! Generate a default basis
1500 CALL create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, dft_control%auto_basis_ri_aux, basis_sort=sort_basis)
1501 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_aux_basis_set, "RI_AUX")
1502 ! Add a flag, which allows to check if the basis was generated
1503 ! when applying ERI_METHOD OS to mp2, ri-rpa, gw etc
1504 qs_env%mp2_env%ri_aux_auto_generated = .true.
1505 END IF
1506 END DO
1507 END IF
1508
1509 END IF
1510
1511 IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1512 ! Check if RI_XAS basis is given, auto-generate if not
1513 CALL get_qs_env(qs_env, nkind=nkind)
1514 DO ikind = 1, nkind
1515 NULLIFY (ri_xas_basis)
1516 qs_kind => qs_kind_set(ikind)
1517 CALL get_qs_kind(qs_kind, basis_set=ri_xas_basis, basis_type="RI_XAS")
1518 IF (.NOT. ASSOCIATED(ri_xas_basis)) THEN
1519 ! Generate a default basis
1520 CALL create_ri_aux_basis_set(ri_xas_basis, qs_kind, dft_control%auto_basis_ri_xas)
1521 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_xas_basis, "RI_XAS")
1522 END IF
1523 END DO
1524 END IF
1525
1526 ! Initialize the spherical harmonics and the orbital transformation matrices
1527 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto, maxlppl=maxlppl, maxlppnl=maxlppnl)
1528
1529 ! CNEO nuclear basis contributes to GAPW rho0
1530 IF (cneo_potential_present) THEN
1531 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_nuc, basis_type="NUC")
1532 maxlgto = max(maxlgto, maxlgto_nuc)
1533 END IF
1534 lmax_sphere = dft_control%qs_control%gapw_control%lmax_sphere
1535 IF (lmax_sphere < 0) THEN
1536 lmax_sphere = 2*maxlgto
1537 dft_control%qs_control%gapw_control%lmax_sphere = lmax_sphere
1538 END IF
1539 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
1540 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="LRI_AUX")
1541 !take maxlgto from lri basis if larger (usually)
1542 maxlgto = max(maxlgto, maxlgto_lri)
1543 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1544 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_HXC")
1545 maxlgto = max(maxlgto, maxlgto_lri)
1546 END IF
1547 IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1548 !done as a precaution
1549 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_XAS")
1550 maxlgto = max(maxlgto, maxlgto_lri)
1551 END IF
1552 maxl = max(2*maxlgto, maxlppl, maxlppnl, lmax_sphere) + 1
1553
1554 CALL init_orbital_pointers(maxl)
1555
1556 CALL init_spherical_harmonics(maxl, 0)
1557
1558 ! Initialise the qs_kind_set
1559 CALL init_qs_kind_set(qs_kind_set)
1560
1561 ! Initialise GAPW soft basis and projectors
1562 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1563 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1564 qs_control => dft_control%qs_control
1565 CALL init_gapw_basis_set(qs_kind_set, qs_control, qs_env%input)
1566 END IF
1567
1568 ! Initialise CNEO nuclear soft basis
1569 IF (cneo_potential_present) THEN
1570 CALL init_cneo_basis_set(qs_kind_set, qs_control)
1571 END IF
1572
1573 ! Initialize the pretabulation for the calculation of the
1574 ! incomplete Gamma function F_n(t) after McMurchie-Davidson
1575 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1576 maxl = max(3*maxlgto + 1, 0)
1577 CALL init_md_ftable(maxl)
1578
1579 ! Initialize the atomic interaction radii
1580 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1581 !
1582 IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1583 IF (.NOT. dft_control%qs_control%xtb_control%do_tblite) THEN
1584 ! cutoff radius
1585 CALL get_qs_env(qs_env, nkind=nkind)
1586 DO ikind = 1, nkind
1587 qs_kind => qs_kind_set(ikind)
1588 IF (qs_kind%xtb_parameter%defined) THEN
1589 CALL get_qs_kind(qs_kind, basis_set=tmp_basis_set)
1590 rcut = xtb_control%coulomb_sr_cut
1591 fxx = 2.0_dp*xtb_control%coulomb_sr_eps*qs_kind%xtb_parameter%eta**2
1592 fxx = 0.80_dp*(1.0_dp/fxx)**0.3333_dp
1593 rcut = min(rcut, xtb_control%coulomb_sr_cut)
1594 qs_kind%xtb_parameter%rcut = min(rcut, fxx)
1595 ELSE
1596 qs_kind%xtb_parameter%rcut = 0.0_dp
1597 END IF
1598 END DO
1599 END IF
1600 END IF
1601
1602 IF (.NOT. be_silent) THEN
1603 CALL write_pgf_orb_radii("orb", atomic_kind_set, qs_kind_set, subsys_section)
1604 CALL write_pgf_orb_radii("aux", atomic_kind_set, qs_kind_set, subsys_section)
1605 CALL write_pgf_orb_radii("lri", atomic_kind_set, qs_kind_set, subsys_section)
1606 CALL write_pgf_orb_radii("nuc", atomic_kind_set, qs_kind_set, subsys_section)
1607 CALL write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
1608 CALL write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1609 CALL write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1610 CALL write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
1611 END IF
1612
1613 ! Distribute molecules and atoms using the new data structures
1614 CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1615 particle_set=particle_set, &
1616 local_particles=local_particles, &
1617 molecule_kind_set=molecule_kind_set, &
1618 molecule_set=molecule_set, &
1619 local_molecules=local_molecules, &
1620 force_env_section=qs_env%input)
1621
1622 ! SCF parameters
1623 ALLOCATE (scf_control)
1624 ! set (non)-self consistency
1625 IF (dft_control%qs_control%dftb) THEN
1626 scf_control%non_selfconsistent = .NOT. dft_control%qs_control%dftb_control%self_consistent
1627 END IF
1628 IF (dft_control%qs_control%xtb) THEN
1629 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1630 scf_control%non_selfconsistent = .false.
1631 ELSE
1632 scf_control%non_selfconsistent = (dft_control%qs_control%xtb_control%gfn_type == 0)
1633 END IF
1634 END IF
1635 IF (qs_env%harris_method) THEN
1636 scf_control%non_selfconsistent = .true.
1637 END IF
1638 CALL scf_c_create(scf_control)
1639 CALL scf_c_read_parameters(scf_control, dft_section)
1640 IF (scf_control%gce%do_gce) THEN
1641 IF (.NOT. all(cell%perd == 1)) THEN
1642 cpabort("Grand canonical SCF is only implemented for 3D periodic calculations.")
1643 END IF
1644 IF (.NOT. scf_control%smear%do_smear) THEN
1645 cpabort("Grand canonical SCF requires smearing.")
1646 END IF
1647 IF (scf_control%smear%method /= smear_fermi_dirac) THEN
1648 cpabort("Grand canonical SCF is only implemented for Fermi-Dirac way of smearing.")
1649 END IF
1650 IF (scf_control%use_ot .OR. .NOT. scf_control%use_diag .OR. &
1651 scf_control%diagonalization%method == diag_ot) THEN
1652 CALL cp_abort(__location__, &
1653 "Grand canonical SCF requires standard diagonalization. "// &
1654 "It is not implemented with OT.")
1655 END IF
1656 END IF
1657 IF (.NOT. dft_control%qs_control%do_ls_scf) THEN
1658 SELECT CASE (dft_control%qs_control%method_id)
1659 CASE (do_method_dftb)
1660 IF (dft_control%qs_control%dftb_control%tblite_scc_mixer == tblite_scc_mixer_tblite) THEN
1661 scf_control%max_scf = dft_control%qs_control%dftb_control%tblite_mixer_iterations
1662 END IF
1663 CASE (do_method_xtb)
1664 IF (dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite) THEN
1665 scf_control%max_scf = dft_control%qs_control%xtb_control%tblite_mixer_iterations
1666 END IF
1667 END SELECT
1668 END IF
1669
1670 ! Allocate the data structure for Quickstep energies
1671 CALL allocate_qs_energy(energy)
1672
1673 ! Check for orthogonal basis
1674 has_unit_metric = .false.
1675 IF (dft_control%qs_control%semi_empirical) THEN
1676 IF (dft_control%qs_control%se_control%orthogonal_basis) has_unit_metric = .true.
1677 END IF
1678 IF (dft_control%qs_control%dftb) THEN
1679 IF (dft_control%qs_control%dftb_control%orthogonal_basis) has_unit_metric = .true.
1680 END IF
1681 CALL set_qs_env(qs_env, has_unit_metric=has_unit_metric)
1682
1683 ! Select the MTLR SCF initialization after reading SCF_GUESS.
1684 IF (dft_control%mtlr_u_j) THEN
1685 SELECT CASE (scf_control%density_guess)
1686 CASE (atomic_guess)
1687 IF (dft_control%mtlr_reference_scf_explicit .AND. &
1688 dft_control%mtlr_reference_scf) THEN
1689 dft_control%mtlr_initialization_mode = mtlr_reference_from_atomic
1690 ELSE
1691 dft_control%mtlr_initialization_mode = mtlr_atomic_perturbations
1692 END IF
1693 CASE (restart_guess)
1694 IF (dft_control%mtlr_reference_scf_explicit .AND. &
1695 .NOT. dft_control%mtlr_reference_scf) THEN
1696 CALL cp_abort(__location__, &
1697 "MTLR_REFERENCE_SCF OFF is incompatible with SCF_GUESS RESTART. "// &
1698 "Use MTLR_REFERENCE_SCF ON or SCF_GUESS ATOMIC.")
1699 END IF
1700 dft_control%mtlr_initialization_mode = mtlr_reference_from_restart
1701 CASE DEFAULT
1702 cpabort("MTLR requires SCF_GUESS RESTART or SCF_GUESS ATOMIC.")
1703 END SELECT
1704
1705 dft_control%mtlr_reference_scf = &
1706 dft_control%mtlr_initialization_mode /= mtlr_atomic_perturbations
1707
1708 SELECT CASE (dft_control%mtlr_initialization_mode)
1709 CASE (mtlr_atomic_perturbations)
1710 ! Initialize every perturbation SCF from the atomic guess.
1711 dft_control%qs_control%wf_interpolation_method_nr = wfi_use_guess_method_nr
1712 CASE (mtlr_reference_from_atomic, mtlr_reference_from_restart)
1713 ! Initialize every perturbation SCF from the restored reference MOs.
1714 dft_control%qs_control%wf_interpolation_method_nr = wfi_use_prev_wf_method_nr
1715 CASE DEFAULT
1716 cpabort("The MTLR SCF initialization mode was not resolved.")
1717 END SELECT
1718 END IF
1719
1720 ! Activate the interpolation
1721 CALL wfi_create(wf_history, &
1722 interpolation_method_nr= &
1723 dft_control%qs_control%wf_interpolation_method_nr, &
1724 extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
1725 has_unit_metric=has_unit_metric)
1726
1727 ! Set the current Quickstep environment
1728 CALL set_qs_env(qs_env=qs_env, &
1729 scf_control=scf_control, &
1730 wf_history=wf_history)
1731
1732 CALL qs_subsys_set(subsys, &
1733 cell_ref=cell_ref, &
1734 use_ref_cell=use_ref_cell, &
1735 energy=energy, &
1736 force=force)
1737
1738 CALL get_qs_env(qs_env, ks_env=ks_env)
1739 CALL set_ks_env(ks_env, dft_control=dft_control)
1740
1741 CALL qs_subsys_set(subsys, local_molecules=local_molecules, &
1742 local_particles=local_particles, cell=cell)
1743
1744 CALL distribution_1d_release(local_particles)
1745 CALL distribution_1d_release(local_molecules)
1746 CALL wfi_release(wf_history)
1747
1748 CALL get_qs_env(qs_env=qs_env, &
1749 atomic_kind_set=atomic_kind_set, &
1750 dft_control=dft_control, &
1751 scf_control=scf_control)
1752
1753 ! Decide what conditions need mo_derivs
1754 ! right now, this only appears to be OT
1755 IF (dft_control%qs_control%do_ls_scf .OR. &
1756 dft_control%qs_control%do_almo_scf) THEN
1757 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1758 ELSE
1759 IF (scf_control%use_ot) THEN
1760 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.true.)
1761 ELSE
1762 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1763 END IF
1764 END IF
1765
1766 ! XXXXXXX this is backwards XXXXXXXX
1767 IF (dft_control%qs_control%xtb_control%do_tblite .AND. .NOT. scf_control%use_ot) THEN
1768 IF (.NOT. scf_control%smear%do_smear) THEN
1769 ! set tblite default smearing
1770 scf_control%smear%do_smear = .true.
1771 scf_control%smear%method = smear_fermi_dirac
1772 scf_control%smear%electronic_temperature = 300._dp/kelvin
1773 scf_control%smear%eps_fermi_dirac = 1.e-6_dp
1774 END IF
1775 END IF
1776 dft_control%smear = scf_control%smear%do_smear
1777
1778 ! Periodic efield needs equal occupation and orbital gradients
1779 IF (.NOT. (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb)) THEN
1780 IF (dft_control%apply_period_efield) THEN
1781 CALL get_qs_env(qs_env=qs_env, requires_mo_derivs=orb_gradient)
1782 IF (.NOT. orb_gradient) THEN
1783 CALL cp_abort(__location__, "Periodic Efield needs orbital gradient and direct optimization."// &
1784 " Use the OT optimization method.")
1785 END IF
1786 IF (dft_control%smear) THEN
1787 CALL cp_abort(__location__, "Periodic Efield needs equal occupation numbers."// &
1788 " Smearing option is not possible.")
1789 END IF
1790 END IF
1791 END IF
1792
1793 ! Initialize the GAPW local densities and potentials
1794 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1795 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1796 ! Allocate and initialize the set of atomic densities
1797 NULLIFY (rho_atom_set)
1798 gapw_control => dft_control%qs_control%gapw_control
1799 CALL init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
1800 CALL set_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
1801 IF (dft_control%qs_control%method_id /= do_method_gapw_xc) THEN
1802 CALL get_qs_env(qs_env=qs_env, local_rho_set=local_rho_set, natom=natom)
1803 ! Allocate and initialize the compensation density rho0
1804 CALL init_rho0(local_rho_set, qs_env, gapw_control)
1805 ! Allocate and Initialize the local coulomb term
1806 CALL init_coulomb_local(qs_env%hartree_local, natom)
1807 END IF
1808 ! NLCC
1809 CALL init_gapw_nlcc(qs_kind_set)
1810 ! Accurate XC integration
1811 IF (gapw_control%accurate_xcint) THEN
1812 cpassert(gapw_control%oweights >= 0)
1813 cpassert(.NOT. ASSOCIATED(gapw_control%aw))
1814 CALL get_qs_env(qs_env, nkind=nkind)
1815 ALLOCATE (gapw_control%aw(nkind))
1816 alpha = gapw_control%aweights
1817 DO ikind = 1, nkind
1818 qs_kind => qs_kind_set(ikind)
1819 CALL get_qs_kind(qs_kind, hard_radius=rc, paw_atom=paw_atom)
1820 IF (paw_atom) THEN
1821 gapw_control%aw(ikind) = alpha*(1.2_dp/rc)**2
1822 ELSE
1823 gapw_control%aw(ikind) = 0.0_dp
1824 END IF
1825 END DO
1826 END IF
1827 ELSE IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1828 ! allocate local ri environment
1829 ! nothing to do here?
1830 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1831 ! allocate ri environment
1832 ! nothing to do here?
1833 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1834 NULLIFY (se_store_int_env, se_nddo_mpole, se_nonbond_env)
1835 natom = SIZE(particle_set)
1836 se_section => section_vals_get_subs_vals(qs_section, "SE")
1837 se_control => dft_control%qs_control%se_control
1838
1839 ! Make the cutoff radii choice a bit smarter
1840 CALL se_cutoff_compatible(se_control, se_section, cell, output_unit)
1841
1842 SELECT CASE (dft_control%qs_control%method_id)
1843 CASE DEFAULT
1844 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1845 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1846 ! Neighbor lists have to be MAX(interaction range, orbital range)
1847 ! set new kind radius
1848 CALL init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
1849 END SELECT
1850 ! Initialize to zero the max multipole to treat in the EWALD scheme..
1851 se_control%max_multipole = do_multipole_none
1852 ! check for Ewald
1853 IF (se_control%do_ewald .OR. se_control%do_ewald_gks) THEN
1854 ALLOCATE (ewald_env)
1855 CALL ewald_env_create(ewald_env, para_env)
1856 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1857 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1858 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1859 print_section => section_vals_get_subs_vals(qs_env%input, &
1860 "PRINT%GRID_INFORMATION")
1861 CALL read_ewald_section(ewald_env, ewald_section)
1862 ! Create ewald grids
1863 ALLOCATE (ewald_pw)
1864 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, &
1865 print_section=print_section)
1866 ! Initialize ewald grids
1867 CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
1868 ! Setup the nonbond environment (real space part of Ewald)
1869 CALL ewald_env_get(ewald_env, rcut=ewald_rcut)
1870 ! Setup the maximum level of multipoles to be treated in the periodic SE scheme
1871 IF (se_control%do_ewald) THEN
1872 CALL ewald_env_get(ewald_env, max_multipole=se_control%max_multipole)
1873 END IF
1874 CALL section_vals_val_get(se_section, "NEIGHBOR_LISTS%VERLET_SKIN", &
1875 r_val=verlet_skin)
1876 ALLOCATE (se_nonbond_env)
1877 CALL fist_nonbond_env_create(se_nonbond_env, atomic_kind_set, do_nonbonded=.true., &
1878 do_electrostatics=.true., verlet_skin=verlet_skin, ewald_rcut=ewald_rcut, &
1879 ei_scale14=0.0_dp, vdw_scale14=0.0_dp, shift_cutoff=.false.)
1880 ! Create and Setup NDDO multipole environment
1881 CALL nddo_mpole_setup(se_nddo_mpole, natom)
1882 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw, &
1883 se_nonbond_env=se_nonbond_env, se_nddo_mpole=se_nddo_mpole)
1884 ! Handle the residual integral part 1/R^3
1885 CALL semi_empirical_expns3_setup(qs_kind_set, se_control, &
1886 dft_control%qs_control%method_id)
1887 END IF
1888 ! Taper function
1889 CALL se_taper_create(se_taper, se_control%integral_screening, se_control%do_ewald, &
1890 se_control%taper_cou, se_control%range_cou, &
1891 se_control%taper_exc, se_control%range_exc, &
1892 se_control%taper_scr, se_control%range_scr, &
1893 se_control%taper_lrc, se_control%range_lrc)
1894 CALL set_qs_env(qs_env, se_taper=se_taper)
1895 ! Store integral environment
1896 CALL semi_empirical_si_create(se_store_int_env, se_section)
1897 CALL set_qs_env(qs_env, se_store_int_env=se_store_int_env)
1898 END IF
1899
1900 ! Initialize possible dispersion parameters
1901 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1902 dft_control%qs_control%method_id == do_method_gapw .OR. &
1903 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1904 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1905 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1906 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1907 ALLOCATE (dispersion_env)
1908 NULLIFY (xc_section)
1909 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1910 CALL qs_dispersion_env_set(dispersion_env, xc_section)
1911 IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
1912 NULLIFY (pp_section)
1913 pp_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%PAIR_POTENTIAL")
1914 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
1915 ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
1916 NULLIFY (nl_section)
1917 nl_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%NON_LOCAL")
1918 CALL qs_dispersion_nonloc_init(dispersion_env, para_env)
1919 END IF
1920 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1921 ELSE IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1922 ALLOCATE (dispersion_env)
1923 ! set general defaults
1924 dispersion_env%doabc = .false.
1925 dispersion_env%c9cnst = .false.
1926 dispersion_env%lrc = .false.
1927 dispersion_env%srb = .false.
1928 dispersion_env%verbose = .false.
1929 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1930 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1931 dispersion_env%d3_exclude_pair)
1932 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel_table, &
1933 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1934 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1935 IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3) THEN
1936 dispersion_env%type = xc_vdw_fun_pairpot
1937 dispersion_env%pp_type = vdw_pairpot_dftd3
1938 dispersion_env%eps_cn = dftb_control%epscn
1939 dispersion_env%s6 = dftb_control%sd3(1)
1940 dispersion_env%sr6 = dftb_control%sd3(2)
1941 dispersion_env%s8 = dftb_control%sd3(3)
1942 dispersion_env%domol = .false.
1943 dispersion_env%kgc8 = 0._dp
1944 dispersion_env%rc_disp = dftb_control%rcdisp
1945 dispersion_env%exp_pre = 0._dp
1946 dispersion_env%scaling = 0._dp
1947 dispersion_env%nd3_exclude_pair = 0
1948 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1949 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1950 ELSE IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3bj) THEN
1951 dispersion_env%type = xc_vdw_fun_pairpot
1952 dispersion_env%pp_type = vdw_pairpot_dftd3bj
1953 dispersion_env%eps_cn = dftb_control%epscn
1954 dispersion_env%s6 = dftb_control%sd3bj(1)
1955 dispersion_env%a1 = dftb_control%sd3bj(2)
1956 dispersion_env%s8 = dftb_control%sd3bj(3)
1957 dispersion_env%a2 = dftb_control%sd3bj(4)
1958 dispersion_env%domol = .false.
1959 dispersion_env%kgc8 = 0._dp
1960 dispersion_env%rc_disp = dftb_control%rcdisp
1961 dispersion_env%exp_pre = 0._dp
1962 dispersion_env%scaling = 0._dp
1963 dispersion_env%nd3_exclude_pair = 0
1964 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1965 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1966 ELSE IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d2) THEN
1967 dispersion_env%type = xc_vdw_fun_pairpot
1968 dispersion_env%pp_type = vdw_pairpot_dftd2
1969 dispersion_env%exp_pre = dftb_control%exp_pre
1970 dispersion_env%scaling = dftb_control%scaling
1971 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1972 dispersion_env%rc_disp = dftb_control%rcdisp
1973 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1974 ELSE
1975 dispersion_env%type = xc_vdw_fun_none
1976 END IF
1977 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1978 ELSE IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1979 IF (.NOT. (dft_control%qs_control%xtb_control%do_tblite)) THEN
1980 ALLOCATE (dispersion_env)
1981 ! set general defaults
1982 dispersion_env%doabc = .false.
1983 dispersion_env%c9cnst = .false.
1984 dispersion_env%lrc = .false.
1985 dispersion_env%srb = .false.
1986 dispersion_env%verbose = .false.
1987 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, &
1988 dispersion_env%r0ab, dispersion_env%rcov, &
1989 dispersion_env%r2r4, dispersion_env%cn, &
1990 dispersion_env%cnkind, dispersion_env%cnlist, &
1991 dispersion_env%d3_exclude_pair)
1992 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel_table, &
1993 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1994 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1995 dispersion_env%type = xc_vdw_fun_pairpot
1996 dispersion_env%eps_cn = xtb_control%epscn
1997 dispersion_env%s6 = xtb_control%s6
1998 dispersion_env%s8 = xtb_control%s8
1999 dispersion_env%a1 = xtb_control%a1
2000 dispersion_env%a2 = xtb_control%a2
2001 dispersion_env%domol = .false.
2002 dispersion_env%kgc8 = 0._dp
2003 dispersion_env%rc_disp = xtb_control%rcdisp
2004 dispersion_env%rc_d4 = xtb_control%rcdisp
2005 dispersion_env%exp_pre = 0._dp
2006 dispersion_env%scaling = 0._dp
2007 dispersion_env%nd3_exclude_pair = 0
2008 dispersion_env%parameter_file_name = xtb_control%dispersion_parameter_file
2009 !
2010 SELECT CASE (xtb_control%vdw_type)
2011 CASE (xtb_vdw_type_none, xtb_vdw_type_d3)
2012 dispersion_env%pp_type = vdw_pairpot_dftd3bj
2013 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
2014 IF (xtb_control%vdw_type == xtb_vdw_type_none) dispersion_env%type = xc_vdw_fun_none
2015 CASE (xtb_vdw_type_d4)
2016 dispersion_env%pp_type = vdw_pairpot_dftd4
2017 dispersion_env%ref_functional = "none"
2018 ! GFN0 supplies its EEQ charges directly to D4. GFN1 does not, so propagate the
2019 ! common EEQ solver settings for the D4 charge model used in that case.
2020 dispersion_env%eeq_sparam = xtb_control%eeq_sparam
2021 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, &
2022 dispersion_env, para_env=para_env)
2023 dispersion_env%cnfun = 2
2024 CASE DEFAULT
2025 cpabort("vdw type")
2026 END SELECT
2027 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
2028 END IF
2029 ELSE IF (dft_control%qs_control%semi_empirical) THEN
2030 ALLOCATE (dispersion_env)
2031 ! set general defaults
2032 dispersion_env%doabc = .false.
2033 dispersion_env%c9cnst = .false.
2034 dispersion_env%lrc = .false.
2035 dispersion_env%srb = .false.
2036 dispersion_env%verbose = .false.
2037 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
2038 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
2039 dispersion_env%d3_exclude_pair)
2040 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel_table, &
2041 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
2042 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
2043 IF (se_control%dispersion) THEN
2044 dispersion_env%type = xc_vdw_fun_pairpot
2045 dispersion_env%pp_type = vdw_pairpot_dftd3
2046 dispersion_env%eps_cn = se_control%epscn
2047 dispersion_env%s6 = se_control%sd3(1)
2048 dispersion_env%sr6 = se_control%sd3(2)
2049 dispersion_env%s8 = se_control%sd3(3)
2050 dispersion_env%domol = .false.
2051 dispersion_env%kgc8 = 0._dp
2052 dispersion_env%rc_disp = se_control%rcdisp
2053 dispersion_env%exp_pre = 0._dp
2054 dispersion_env%scaling = 0._dp
2055 dispersion_env%nd3_exclude_pair = 0
2056 dispersion_env%parameter_file_name = se_control%dispersion_parameter_file
2057 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
2058 ELSE
2059 dispersion_env%type = xc_vdw_fun_none
2060 END IF
2061 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
2062 END IF
2063
2064 ! Initialize possible geomertical counterpoise correction potential
2065 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
2066 dft_control%qs_control%method_id == do_method_gapw .OR. &
2067 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
2068 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
2069 dft_control%qs_control%method_id == do_method_rigpw .OR. &
2070 dft_control%qs_control%method_id == do_method_ofgpw) THEN
2071 ALLOCATE (gcp_env)
2072 NULLIFY (xc_section)
2073 xc_section => section_vals_get_subs_vals(dft_section, "XC")
2074 CALL qs_gcp_env_set(gcp_env, xc_section)
2075 CALL qs_gcp_init(qs_env, gcp_env)
2076 CALL set_qs_env(qs_env, gcp_env=gcp_env)
2077 END IF
2078
2079 ! Allocate the MO data types
2080 CALL get_qs_kind_set(qs_kind_set, nsgf=n_ao, nelectron=nelectron)
2081
2082 ! The total number of electrons
2083 IF (PRESENT(charge)) THEN
2084 dft_control%charge = charge
2085 nelectron = nelectron - dft_control%charge
2086 ELSE
2087 nelectron = nelectron - dft_control%charge
2088 END IF
2089
2090 IF (dft_control%multiplicity == 0) THEN
2091 IF (modulo(nelectron, 2) == 0) THEN
2092 dft_control%multiplicity = 1
2093 ELSE
2094 dft_control%multiplicity = 2
2095 END IF
2096 END IF
2097
2098 multiplicity = dft_control%multiplicity
2099
2100 IF (PRESENT(multip)) THEN
2101 multiplicity = multip
2102 END IF
2103
2104 IF ((dft_control%nspins < 1) .OR. (dft_control%nspins > 2)) THEN
2105 cpabort("nspins should be 1 or 2 for the time being ...")
2106 END IF
2107
2108 IF ((modulo(nelectron, 2) /= 0) .AND. (dft_control%nspins == 1)) THEN
2109 IF (.NOT. dft_control%qs_control%ofgpw .AND. .NOT. dft_control%smear) THEN
2110 cpabort("Use the LSD option for an odd number of electrons")
2111 END IF
2112 END IF
2113
2114 ! The transition potential method to calculate XAS needs LSD
2115 IF (dft_control%do_xas_calculation) THEN
2116 IF (dft_control%nspins == 1) THEN
2117 cpabort("Use the LSD option for XAS with transition potential")
2118 END IF
2119 END IF
2120
2121 ! assigning the number of states per spin initial version, not yet very
2122 ! general. Should work for an even number of electrons and a single
2123 ! additional electron this set of options that requires full matrices,
2124 ! however, makes things a bit ugly right now.... we try to make a
2125 ! distinction between the number of electrons per spin and the number of
2126 ! MOs per spin this should allow the use of fractional occupations later on
2127 IF (dft_control%qs_control%ofgpw) THEN
2128
2129 IF (dft_control%nspins == 1) THEN
2130 maxocc = nelectron
2131 nelectron_spin(1) = nelectron
2132 nelectron_spin(2) = 0
2133 n_mo(1) = 1
2134 n_mo(2) = 0
2135 ELSE
2136 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
2137 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
2138 IF (nelectron_spin(1) < 0) THEN
2139 cpabort("LSD: too few electrons for this multiplicity")
2140 END IF
2141 maxocc = maxval(nelectron_spin)
2142 n_mo(1) = min(nelectron_spin(1), 1)
2143 n_mo(2) = min(nelectron_spin(2), 1)
2144 END IF
2145
2146 ELSE
2147
2148 IF (dft_control%nspins == 1) THEN
2149 maxocc = 2.0_dp
2150 nelectron_spin(1) = nelectron
2151 nelectron_spin(2) = 0
2152 IF (modulo(nelectron, 2) == 0) THEN
2153 n_mo(1) = nelectron/2
2154 ELSE
2155 n_mo(1) = int(nelectron/2._dp) + 1
2156 END IF
2157 n_mo(2) = 0
2158 ELSE
2159 maxocc = 1.0_dp
2160
2161 ! The simplist spin distribution is written here. Special cases will
2162 ! need additional user input
2163 IF (modulo(nelectron + multiplicity - 1, 2) /= 0) THEN
2164 cpabort("LSD: try to use a different multiplicity")
2165 END IF
2166
2167 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
2168 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
2169
2170 IF (nelectron_spin(2) < 0) THEN
2171 cpabort("LSD: too few electrons for this multiplicity")
2172 END IF
2173
2174 n_mo(1) = nelectron_spin(1)
2175 n_mo(2) = nelectron_spin(2)
2176
2177 END IF
2178
2179 END IF
2180
2181 ! Read the total_zeff_corr here [SGh]
2182 CALL get_qs_kind_set(qs_kind_set, total_zeff_corr=total_zeff_corr)
2183 ! store it in qs_env
2184 qs_env%total_zeff_corr = total_zeff_corr
2185
2186 ! Store the number of electrons once and for all
2187 CALL qs_subsys_set(subsys, &
2188 nelectron_total=nelectron, &
2189 nelectron_spin=nelectron_spin)
2190
2191 IF (any(scf_control%added_mos_auto) .AND. .NOT. scf_control%smear%do_smear) THEN
2192 cpabort("ADDED_MOS AUTO requires smearing")
2193 END IF
2194 IF (any(scf_control%added_mos_auto) .AND. .NOT. do_kpoints) THEN
2195 cpabort("ADDED_MOS AUTO currently requires a K-point calculation")
2196 END IF
2197
2198 IF (scf_control%smear%do_smear .AND. any(scf_control%added_mos_auto)) THEN
2199 n_mo_auto = max(4, ceiling(0.2_dp*real(maxval(n_mo(1:dft_control%nspins)), kind=dp)))
2200 IF (dft_control%nspins == 2 .AND. all(scf_control%added_mos_auto(1:2))) THEN
2201 n_mo_target = min(n_ao, maxval(n_mo(1:2)) + n_mo_auto)
2202 DO ispin = 1, 2
2203 scf_control%added_mos(ispin) = max(0, n_mo_target - n_mo(ispin))
2204 scf_control%added_mos_auto(ispin) = .true.
2205 END DO
2206 ELSE
2207 DO ispin = 1, dft_control%nspins
2208 IF (scf_control%added_mos_auto(ispin)) THEN
2209 scf_control%added_mos(ispin) = min(n_mo_auto, max(0, n_ao - n_mo(ispin)))
2210 scf_control%added_mos_auto(ispin) = .true.
2211 END IF
2212 END DO
2213 END IF
2214 IF (output_unit > 0) THEN
2215 IF (dft_control%nspins == 2) THEN
2216 WRITE (unit=output_unit, fmt="(T2,A,2I5)") &
2217 "SCF smearing: automatically selected ADDED_MOS:", &
2218 scf_control%added_mos(1:dft_control%nspins)
2219 ELSE
2220 WRITE (unit=output_unit, fmt="(T2,A,I0)") &
2221 "SCF smearing: automatically selected ADDED_MOS: ", scf_control%added_mos(1)
2222 END IF
2223 END IF
2224 END IF
2225
2226 ! Ensure that all orbitals requested for printout are added even
2227 ! if the keyword ADDED_MOS was not specified or set properly
2228 mo_index_range => section_get_ivals(dft_section, "PRINT%MO%MO_INDEX_RANGE")
2229 cpassert(ASSOCIATED(mo_index_range))
2230 IF (all(mo_index_range > 0)) THEN
2231 IF (mo_index_range(1) > mo_index_range(2)) THEN
2232 CALL cp_abort(__location__, &
2233 "The upper orbital index ("// &
2234 trim(adjustl(cp_to_string(mo_index_range(2))))// &
2235 ") of the MO_INDEX_RANGE should be equal or larger "// &
2236 "than the lower orbital index ("// &
2237 trim(adjustl(cp_to_string(mo_index_range(1))))// &
2238 ") for printout.")
2239 END IF
2240 ! Adapt ADDED_MOS automatically if needed for printout
2241 IF (.NOT. scf_control%use_ot) THEN
2242 scf_control%added_mos(1) = min(max(scf_control%added_mos(1), &
2243 mo_index_range(2) - n_mo(1)), &
2244 n_ao - n_mo(1))
2245 IF (dft_control%nspins == 2) THEN
2246 scf_control%added_mos(2) = min(max(scf_control%added_mos(2), &
2247 mo_index_range(2) - n_mo(2)), &
2248 n_ao - n_mo(2))
2249 END IF
2250 END IF
2251 ELSE IF (mo_index_range(2) < 0) THEN
2252 IF (.NOT. scf_control%use_ot) THEN
2253 ! Add all available orbitals
2254 scf_control%added_mos(1) = n_ao - n_mo(1)
2255 IF (dft_control%nspins == 2) THEN
2256 ! Ensure the same number for the spin-down (beta) orbitals
2257 scf_control%added_mos(2) = n_ao - n_mo(2)
2258 END IF
2259 END IF
2260 END IF
2261
2262 nlumo_dos = section_get_ival(dft_section, "PRINT%DOS%NLUMO")
2263 nlumo_molden = section_get_ival(dft_section, "PRINT%MO_MOLDEN%NLUMO")
2264 nlumo_required = max(nlumo_dos, nlumo_molden)
2265 IF (nlumo_dos == -1 .OR. nlumo_molden == -1) nlumo_required = -1
2266 IF (.NOT. scf_control%use_ot .AND. nlumo_required /= 0) THEN
2267 IF (nlumo_required == -1) THEN
2268 IF (scf_control%added_mos(1) /= -1 .OR. &
2269 (dft_control%nspins == 2 .AND. scf_control%added_mos(2) /= -1)) THEN
2270 CALL cp_warn(__location__, &
2271 "NLUMO requested by DOS/PDOS/Molden exceeds SCF%ADDED_MOS. "// &
2272 "For diagonalization calculations, SCF%ADDED_MOS is "// &
2273 "increased to provide the requested unoccupied orbitals.")
2274 END IF
2275 scf_control%added_mos(1) = -1
2276 IF (dft_control%nspins == 2) scf_control%added_mos(2) = -1
2277 ELSE
2278 IF (scf_control%added_mos(1) >= 0 .AND. &
2279 nlumo_required > scf_control%added_mos(1)) THEN
2280 CALL cp_warn(__location__, &
2281 "NLUMO requested by DOS/PDOS/Molden exceeds SCF%ADDED_MOS. "// &
2282 "For diagonalization calculations, SCF%ADDED_MOS is "// &
2283 "increased to provide the requested unoccupied orbitals.")
2284 scf_control%added_mos(1) = nlumo_required
2285 END IF
2286 IF (dft_control%nspins == 2 .AND. scf_control%added_mos(2) > 0 .AND. &
2287 nlumo_required > scf_control%added_mos(2)) THEN
2288 scf_control%added_mos(2) = nlumo_required
2289 END IF
2290 END IF
2291 END IF
2292
2293 IF (dft_control%nspins == 2) THEN
2294 ! Check and set number of added (unoccupied) orbitals for beta spin
2295 IF (scf_control%added_mos(2) < 0) THEN
2296 n_mo_add = n_ao - n_mo(2) ! use all available MOs
2297 ELSE IF (scf_control%added_mos(2) > 0) THEN
2298 n_mo_add = scf_control%added_mos(2)
2299 ELSE
2300 n_mo_add = scf_control%added_mos(1)
2301 END IF
2302 IF (n_mo_add > n_ao - n_mo(2)) THEN
2303 cpwarn("More ADDED_MOs requested for beta spin than available.")
2304 END IF
2305 scf_control%added_mos(2) = min(n_mo_add, n_ao - n_mo(2))
2306 n_mo(2) = n_mo(2) + scf_control%added_mos(2)
2307 END IF
2308
2309 ! proceed alpha orbitals after the beta orbitals; this is essential to avoid
2310 ! reduction in the number of available unoccupied molecular orbitals.
2311 ! E.g. n_ao = 10, nelectrons = 10, multiplicity = 3 implies n_mo(1) = 6, n_mo(2) = 4;
2312 ! added_mos(1:2) = (6,undef) should increase the number of molecular orbitals as
2313 ! n_mo(1) = min(n_ao, n_mo(1) + added_mos(1)) = 10, n_mo(2) = 10.
2314 ! However, if we try to proceed alpha orbitals first, this leads us n_mo(1:2) = (10,8)
2315 ! due to the following assignment instruction above:
2316 ! IF (scf_control%added_mos(2) > 0) THEN ... ELSE; n_mo_add = scf_control%added_mos(1); END IF
2317 IF (dft_control%qs_control%xtb_control%do_tblite .AND. .NOT. scf_control%use_ot) THEN
2318 scf_control%added_mos(1) = n_ao - n_mo(1) ! tblite needs all MO's
2319 ELSE IF (scf_control%added_mos(1) < 0) THEN
2320 scf_control%added_mos(1) = n_ao - n_mo(1) ! use all available MOs
2321 ELSE IF (scf_control%added_mos(1) > n_ao - n_mo(1)) THEN
2322 CALL cp_warn(__location__, &
2323 "More added MOs requested than available. "// &
2324 "The full set of unoccupied MOs will be used. "// &
2325 "Use 'ADDED_MOS -1' to always use all available MOs "// &
2326 "and to get rid of this warning.")
2327 END IF
2328 scf_control%added_mos(1) = min(scf_control%added_mos(1), n_ao - n_mo(1))
2329 n_mo(1) = n_mo(1) + scf_control%added_mos(1)
2330
2331 IF (dft_control%nspins == 2) THEN
2332 IF (n_mo(2) > n_mo(1)) THEN
2333 CALL cp_warn(__location__, &
2334 "More beta than alpha MOs requested. "// &
2335 "The number of beta MOs will be reduced to the number alpha MOs.")
2336 END IF
2337 n_mo(2) = min(n_mo(1), n_mo(2))
2338 cpassert(n_mo(1) >= nelectron_spin(1))
2339 cpassert(n_mo(2) >= nelectron_spin(2))
2340 END IF
2341
2342 ! kpoints
2343 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
2344 IF (do_kpoints .AND. dft_control%nspins == 2) THEN
2345 ! we need equal number of calculated states
2346 IF (n_mo(2) /= n_mo(1)) THEN
2347 CALL cp_warn(__location__, &
2348 "Kpoints: Different number of MOs requested. "// &
2349 "The number of beta MOs will be set to the number alpha MOs.")
2350 END IF
2351 n_mo(2) = n_mo(1)
2352 cpassert(n_mo(1) >= nelectron_spin(1))
2353 cpassert(n_mo(2) >= nelectron_spin(2))
2354 END IF
2355
2356 ! Compatibility checks for smearing
2357 IF (scf_control%smear%do_smear) THEN
2358 IF (scf_control%added_mos(1) == 0) THEN
2359 cpabort("Extra MOs (ADDED_MOS) are required for smearing")
2360 END IF
2361 END IF
2362
2363 ! Some options require that all MOs are computed ...
2364 IF ((scf_control%level_shift /= 0.0_dp) .OR. &
2365 (scf_control%diagonalization%eps_jacobi /= 0.0_dp) .OR. &
2366 (dft_control%roks .AND. (.NOT. scf_control%use_ot))) THEN
2367 n_mo(:) = n_ao
2368 END IF
2369
2370 ! Compatibility checks for ROKS
2371 IF (dft_control%roks .AND. (.NOT. scf_control%use_ot)) THEN
2372 IF (scf_control%roks_scheme == general_roks) THEN
2373 cpwarn("General ROKS scheme is not yet tested!")
2374 END IF
2375 IF (scf_control%smear%do_smear) THEN
2376 CALL cp_abort(__location__, &
2377 "The options ROKS and SMEAR are not compatible. "// &
2378 "Try UKS instead of ROKS")
2379 END IF
2380 END IF
2381 IF (dft_control%low_spin_roks) THEN
2382 SELECT CASE (dft_control%qs_control%method_id)
2383 CASE DEFAULT
2384 CASE (do_method_xtb, do_method_dftb)
2385 CALL cp_abort(__location__, &
2386 "xTB/DFTB methods are not compatible with low spin ROKS.")
2387 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
2388 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
2389 CALL cp_abort(__location__, &
2390 "SE methods are not compatible with low spin ROKS.")
2391 END SELECT
2392 END IF
2393
2394 ! in principle the restricted calculation could be performed
2395 ! using just one set of MOs and special casing most of the code
2396 ! right now we'll just take care of what is effectively an additional constraint
2397 ! at as few places as possible, just duplicating the beta orbitals
2398 IF (dft_control%restricted .AND. (output_unit > 0)) THEN
2399 ! it is really not yet tested till the end ! Joost
2400 WRITE (output_unit, *) ""
2401 WRITE (output_unit, *) " **************************************"
2402 WRITE (output_unit, *) " restricted calculation cutting corners"
2403 WRITE (output_unit, *) " experimental feature, check code "
2404 WRITE (output_unit, *) " **************************************"
2405 END IF
2406
2407 ! no point in allocating these things here ?
2408 IF (dft_control%qs_control%do_ls_scf) THEN
2409 NULLIFY (mos)
2410 ELSE
2411 ALLOCATE (mos(dft_control%nspins))
2412 DO ispin = 1, dft_control%nspins
2413 CALL allocate_mo_set(mo_set=mos(ispin), &
2414 nao=n_ao, &
2415 nmo=n_mo(ispin), &
2416 nelectron=nelectron_spin(ispin), &
2417 n_el_f=real(nelectron_spin(ispin), dp), &
2418 maxocc=maxocc, &
2419 flexible_electron_count=dft_control%relax_multiplicity)
2420 END DO
2421 END IF
2422
2423 CALL set_qs_env(qs_env, mos=mos)
2424
2425 ! allocate mos when switch_surf_dip is triggered [SGh]
2426 IF (dft_control%switch_surf_dip) THEN
2427 ALLOCATE (mos_last_converged(dft_control%nspins))
2428 DO ispin = 1, dft_control%nspins
2429 CALL allocate_mo_set(mo_set=mos_last_converged(ispin), &
2430 nao=n_ao, &
2431 nmo=n_mo(ispin), &
2432 nelectron=nelectron_spin(ispin), &
2433 n_el_f=real(nelectron_spin(ispin), dp), &
2434 maxocc=maxocc, &
2435 flexible_electron_count=dft_control%relax_multiplicity)
2436 END DO
2437 CALL set_qs_env(qs_env, mos_last_converged=mos_last_converged)
2438 END IF
2439
2440 IF (.NOT. be_silent) THEN
2441 ! Print the DFT control parameters
2442 IF (PRESENT(multip)) THEN
2443 dft_control%multiplicity = multiplicity
2444 END IF
2445 CALL write_dft_control(dft_control, dft_section)
2446
2447 ! Print the vdW control parameters
2448 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
2449 dft_control%qs_control%method_id == do_method_gapw .OR. &
2450 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
2451 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
2452 dft_control%qs_control%method_id == do_method_rigpw .OR. &
2453 dft_control%qs_control%method_id == do_method_dftb .OR. &
2454 (dft_control%qs_control%method_id == do_method_xtb .AND. &
2455 (.NOT. dft_control%qs_control%xtb_control%do_tblite)) .OR. &
2456 dft_control%qs_control%method_id == do_method_ofgpw) THEN
2457 CALL get_qs_env(qs_env, dispersion_env=dispersion_env)
2458 CALL qs_write_dispersion(qs_env, dispersion_env)
2459 END IF
2460
2461 ! Print the Quickstep control parameters
2462 CALL write_qs_control(dft_control%qs_control, dft_section)
2463
2464 ! Print the ADMM control parameters
2465 IF (dft_control%do_admm) THEN
2466 CALL write_admm_control(dft_control%admm_control, dft_section)
2467 END IF
2468
2469 ! Print XES/XAS control parameters
2470 IF (dft_control%do_xas_calculation) THEN
2471 CALL cite_reference(iannuzzi2007)
2472 !CALL write_xas_control(dft_control%xas_control,dft_section)
2473 END IF
2474
2475 ! Print the unnormalized basis set information (input data)
2476 CALL write_gto_basis_sets(qs_kind_set, subsys_section)
2477
2478 ! Print the atomic kind set
2479 CALL write_qs_kind_set(qs_kind_set, subsys_section)
2480
2481 ! Print the molecule kind set
2482 CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
2483
2484 ! Print the total number of kinds, atoms, basis functions etc.
2485 CALL write_total_numbers(qs_kind_set, particle_set, qs_env%input)
2486
2487 ! Print the atomic coordinates
2488 CALL write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label="QUICKSTEP")
2489
2490 ! Print the interatomic distances
2491 CALL write_particle_distances(particle_set, cell, subsys_section)
2492
2493 ! Print the requested structure data
2494 CALL write_structure_data(particle_set, cell, subsys_section)
2495
2496 ! Print symmetry information
2497 CALL write_symmetry(particle_set, cell, subsys_section)
2498
2499 ! Print the SCF parameters
2500 IF ((.NOT. dft_control%qs_control%do_ls_scf) .AND. &
2501 (.NOT. dft_control%qs_control%do_almo_scf)) THEN
2502 CALL scf_c_write_parameters(scf_control, dft_section)
2503 END IF
2504 END IF
2505
2506 ! Sets up pw_env, qs_charges, mpools ...
2507 CALL qs_env_setup(qs_env)
2508
2509 ! Allocate and initialise rho0 soft on the global grid
2510 IF (dft_control%qs_control%method_id == do_method_gapw) THEN
2511 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole)
2512 CALL rho0_s_grid_create(pw_env, rho0_mpole)
2513 END IF
2514
2515 IF (output_unit > 0) CALL m_flush(output_unit)
2516 CALL timestop(handle)
2517
2518 END SUBROUTINE qs_init_subsys
2519
2520! **************************************************************************************************
2521!> \brief Write the total number of kinds, atoms, etc. to the logical unit
2522!> number lunit.
2523!> \param qs_kind_set ...
2524!> \param particle_set ...
2525!> \param force_env_section ...
2526!> \author Creation (06.10.2000)
2527! **************************************************************************************************
2528 SUBROUTINE write_total_numbers(qs_kind_set, particle_set, force_env_section)
2529
2530 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2531 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2532 TYPE(section_vals_type), POINTER :: force_env_section
2533
2534 INTEGER :: maxlgto, maxlppl, maxlppnl, natom, &
2535 natom_q, ncgf, nkind, nkind_q, npgf, &
2536 nset, nsgf, nshell, output_unit
2537 TYPE(cp_logger_type), POINTER :: logger
2538
2539 NULLIFY (logger)
2540 logger => cp_get_default_logger()
2541 output_unit = cp_print_key_unit_nr(logger, force_env_section, "PRINT%TOTAL_NUMBERS", &
2542 extension=".Log")
2543
2544 IF (output_unit > 0) THEN
2545 natom = SIZE(particle_set)
2546 nkind = SIZE(qs_kind_set)
2547
2548 CALL get_qs_kind_set(qs_kind_set, &
2549 maxlgto=maxlgto, &
2550 ncgf=ncgf, &
2551 npgf=npgf, &
2552 nset=nset, &
2553 nsgf=nsgf, &
2554 nshell=nshell, &
2555 maxlppl=maxlppl, &
2556 maxlppnl=maxlppnl)
2557
2558 WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
2559 "TOTAL NUMBERS AND MAXIMUM NUMBERS"
2560
2561 IF (nset + npgf + ncgf > 0) THEN
2562 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
2563 "Total number of", &
2564 "- Atomic kinds: ", nkind, &
2565 "- Atoms: ", natom, &
2566 "- Shell sets: ", nset, &
2567 "- Shells: ", nshell, &
2568 "- Primitive Cartesian functions: ", npgf, &
2569 "- Cartesian basis functions: ", ncgf, &
2570 "- Spherical basis functions: ", nsgf
2571 ELSE IF (nshell + nsgf > 0) THEN
2572 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
2573 "Total number of", &
2574 "- Atomic kinds: ", nkind, &
2575 "- Atoms: ", natom, &
2576 "- Shells: ", nshell, &
2577 "- Spherical basis functions: ", nsgf
2578 ELSE
2579 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
2580 "Total number of", &
2581 "- Atomic kinds: ", nkind, &
2582 "- Atoms: ", natom
2583 END IF
2584
2585 IF ((maxlppl > -1) .AND. (maxlppnl > -1)) THEN
2586 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
2587 "Maximum angular momentum of the", &
2588 "- Orbital basis functions: ", maxlgto, &
2589 "- Local part of the GTH pseudopotential: ", maxlppl, &
2590 "- Non-local part of the GTH pseudopotential: ", maxlppnl
2591 ELSE IF (maxlppl > -1) THEN
2592 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
2593 "Maximum angular momentum of the", &
2594 "- Orbital basis functions: ", maxlgto, &
2595 "- Local part of the GTH pseudopotential: ", maxlppl
2596 ELSE
2597 WRITE (unit=output_unit, fmt="(/,T3,A,T75,I6)") &
2598 "Maximum angular momentum of the orbital basis functions: ", maxlgto
2599 END IF
2600
2601 ! LRI_AUX BASIS
2602 CALL get_qs_kind_set(qs_kind_set, &
2603 maxlgto=maxlgto, &
2604 ncgf=ncgf, &
2605 npgf=npgf, &
2606 nset=nset, &
2607 nsgf=nsgf, &
2608 nshell=nshell, &
2609 basis_type="LRI_AUX")
2610 IF (nset + npgf + ncgf > 0) THEN
2611 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2612 "LRI_AUX Basis: ", &
2613 "Total number of", &
2614 "- Shell sets: ", nset, &
2615 "- Shells: ", nshell, &
2616 "- Primitive Cartesian functions: ", npgf, &
2617 "- Cartesian basis functions: ", ncgf, &
2618 "- Spherical basis functions: ", nsgf
2619 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2620 " Maximum angular momentum ", maxlgto
2621 END IF
2622
2623 ! RI_HXC BASIS
2624 CALL get_qs_kind_set(qs_kind_set, &
2625 maxlgto=maxlgto, &
2626 ncgf=ncgf, &
2627 npgf=npgf, &
2628 nset=nset, &
2629 nsgf=nsgf, &
2630 nshell=nshell, &
2631 basis_type="RI_HXC")
2632 IF (nset + npgf + ncgf > 0) THEN
2633 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2634 "RI_HXC Basis: ", &
2635 "Total number of", &
2636 "- Shell sets: ", nset, &
2637 "- Shells: ", nshell, &
2638 "- Primitive Cartesian functions: ", npgf, &
2639 "- Cartesian basis functions: ", ncgf, &
2640 "- Spherical basis functions: ", nsgf
2641 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2642 " Maximum angular momentum ", maxlgto
2643 END IF
2644
2645 ! AUX_FIT BASIS
2646 CALL get_qs_kind_set(qs_kind_set, &
2647 maxlgto=maxlgto, &
2648 ncgf=ncgf, &
2649 npgf=npgf, &
2650 nset=nset, &
2651 nsgf=nsgf, &
2652 nshell=nshell, &
2653 basis_type="AUX_FIT")
2654 IF (nset + npgf + ncgf > 0) THEN
2655 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2656 "AUX_FIT ADMM-Basis: ", &
2657 "Total number of", &
2658 "- Shell sets: ", nset, &
2659 "- Shells: ", nshell, &
2660 "- Primitive Cartesian functions: ", npgf, &
2661 "- Cartesian basis functions: ", ncgf, &
2662 "- Spherical basis functions: ", nsgf
2663 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2664 " Maximum angular momentum ", maxlgto
2665 END IF
2666
2667 ! NUCLEAR BASIS
2668 CALL get_qs_kind_set(qs_kind_set, &
2669 nkind_q=nkind_q, &
2670 natom_q=natom_q, &
2671 maxlgto=maxlgto, &
2672 ncgf=ncgf, &
2673 npgf=npgf, &
2674 nset=nset, &
2675 nsgf=nsgf, &
2676 nshell=nshell, &
2677 basis_type="NUC")
2678 IF (nset + npgf + ncgf > 0) THEN
2679 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2680 "Nuclear Basis: ", &
2681 "Total number of", &
2682 "- Quantum atomic kinds: ", nkind_q, &
2683 "- Quantum atoms: ", natom_q, &
2684 "- Shell sets: ", nset, &
2685 "- Shells: ", nshell, &
2686 "- Primitive Cartesian functions: ", npgf, &
2687 "- Cartesian basis functions: ", ncgf, &
2688 "- Spherical basis functions: ", nsgf
2689 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2690 " Maximum angular momentum ", maxlgto
2691 END IF
2692
2693 END IF
2694 CALL cp_print_key_finished_output(output_unit, logger, force_env_section, &
2695 "PRINT%TOTAL_NUMBERS")
2696
2697 END SUBROUTINE write_total_numbers
2698
2699END 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:301
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:53
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:860
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:242
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:294
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:2954
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:883
cp_control_utils::read_qs_section
subroutine, public read_qs_section(qs_control, qs_section, cell)
...
Definition cp_control_utils.F:1003
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:2175
cp_control_utils::read_dft_control
subroutine, public read_dft_control(dft_control, dft_section, cell)
...
Definition cp_control_utils.F:120
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:2726
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:2428
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:3210
cp_control_utils::read_mgrid_section
subroutine, public read_mgrid_section(qs_control, dft_section)
...
Definition cp_control_utils.F:908
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:523
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:1073
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:150
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:631
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:107
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:208
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:345
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:16
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:607
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:3036
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::smear_fermi_dirac
integer, parameter, public smear_fermi_dirac
Definition input_constants.F:950
input_constants::do_method_ofgpw
integer, parameter, public do_method_ofgpw
Definition input_constants.F:270
input_constants::xc_vdw_fun_none
integer, parameter, public xc_vdw_fun_none
Definition input_constants.F:637
input_constants::dispersion_d3
integer, parameter, public dispersion_d3
Definition input_constants.F:1276
input_constants::gfn1xtb
integer, parameter, public gfn1xtb
Definition input_constants.F:1414
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:270
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:270
input_constants::vdw_pairpot_dftd3
integer, parameter, public vdw_pairpot_dftd3
Definition input_constants.F:640
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:270
input_constants::wfi_linear_wf_method_nr
integer, parameter, public wfi_linear_wf_method_nr
Definition input_constants.F:258
input_constants::tddfpt_kernel_none
integer, parameter, public tddfpt_kernel_none
Definition input_constants.F:623
input_constants::linear_response_run
integer, parameter, public linear_response_run
Definition input_constants.F:131
input_constants::wfi_linear_ps_method_nr
integer, parameter, public wfi_linear_ps_method_nr
Definition input_constants.F:258
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:270
input_constants::atomic_guess
integer, parameter, public atomic_guess
Definition input_constants.F:212
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:637
input_constants::vdw_pairpot_dftd4
integer, parameter, public vdw_pairpot_dftd4
Definition input_constants.F:640
input_constants::xtb_vdw_type_d3
integer, parameter, public xtb_vdw_type_d3
Definition input_constants.F:671
input_constants::wfi_use_guess_method_nr
integer, parameter, public wfi_use_guess_method_nr
Definition input_constants.F:258
input_constants::mtlr_reference_from_restart
integer, parameter, public mtlr_reference_from_restart
Definition input_constants.F:226
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1216
input_constants::dispersion_d3bj
integer, parameter, public dispersion_d3bj
Definition input_constants.F:1276
input_constants::debug_run
integer, parameter, public debug_run
Definition input_constants.F:131
input_constants::tblite_scc_mixer_tblite
integer, parameter, public tblite_scc_mixer_tblite
Definition input_constants.F:1420
input_constants::diag_ot
integer, parameter, public diag_ot
Definition input_constants.F:559
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:270
input_constants::do_qmmm_swave
integer, parameter, public do_qmmm_swave
Definition input_constants.F:406
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:270
input_constants::mtlr_atomic_perturbations
integer, parameter, public mtlr_atomic_perturbations
Definition input_constants.F:226
input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:270
input_constants::xtb_vdw_type_d4
integer, parameter, public xtb_vdw_type_d4
Definition input_constants.F:671
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:270
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:270
input_constants::rel_trans_atom
integer, parameter, public rel_trans_atom
Definition input_constants.F:655
input_constants::xtb_vdw_type_none
integer, parameter, public xtb_vdw_type_none
Definition input_constants.F:671
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:270
input_constants::do_method_dftb
integer, parameter, public do_method_dftb
Definition input_constants.F:270
input_constants::wfi_use_prev_wf_method_nr
integer, parameter, public wfi_use_prev_wf_method_nr
Definition input_constants.F:258
input_constants::do_qmmm_gauss
integer, parameter, public do_qmmm_gauss
Definition input_constants.F:406
input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:649
input_constants::general_roks
integer, parameter, public general_roks
Definition input_constants.F:831
input_constants::vdw_pairpot_dftd2
integer, parameter, public vdw_pairpot_dftd2
Definition input_constants.F:640
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:270
input_constants::dispersion_d2
integer, parameter, public dispersion_d2
Definition input_constants.F:1276
input_constants::do_method_xtb
integer, parameter, public do_method_xtb
Definition input_constants.F:270
input_constants::mtlr_reference_from_atomic
integer, parameter, public mtlr_reference_from_atomic
Definition input_constants.F:226
input_constants::restart_guess
integer, parameter, public restart_guess
Definition input_constants.F:212
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:270
input_constants::xc_vdw_fun_pairpot
integer, parameter, public xc_vdw_fun_pairpot
Definition input_constants.F:637
input_constants::do_et_ddapc
integer, parameter, public do_et_ddapc
Definition input_constants.F:49
input_constants::vdw_pairpot_dftd3bj
integer, parameter, public vdw_pairpot_dftd3bj
Definition input_constants.F:640
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition input_constants.F:270
input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:270
input_constants::hden_atomic
integer, parameter, public hden_atomic
Definition input_constants.F:1225
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:1001
input_section_types::section_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:985
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:735
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:708
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:1052
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:831
kpoint_methods::kpoint_initialize
subroutine, public kpoint_initialize(kpoint, particle_set, cell)
Generate the kpoints and initialize the kpoint environment.
Definition kpoint_methods.F:166
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:667
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
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, gamma_centered)
Set information in a kpoint environment.
Definition kpoint_types.F:686
kpoint_types::kpoint_reset_initialization
subroutine, public kpoint_reset_initialization(kpoint)
Reset all data derived from a concrete k-point initialization. Input options such as the scheme,...
Definition kpoint_types.F:411
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:964
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, gamma_centered, lattice_fft)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:568
kpoint_types::kpoint_create
subroutine, public kpoint_create(kpoint)
Create a kpoint environment.
Definition kpoint_types.F:253
kpoint_types::read_kpoint_section
subroutine, public read_kpoint_section(kpoint, kpoint_section, a_vec, cell)
Read the kpoint input section.
Definition kpoint_types.F:775
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:124
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:27
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:979
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:464
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:591
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:831
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:651
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_dftb_utils
Working with the DFTB parameter types.
Definition qs_dftb_utils.F:12
qs_dftb_utils::get_dftb_atom_param
subroutine, public get_dftb_atom_param(dftb_parameter, name, typ, defined, z, zeff, natorb, lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq)
...
Definition qs_dftb_utils.F:124
qs_dispersion_nonloc
Calculation of non local dispersion functionals Some routines adapted from: Copyright (C) 2001-2009 Q...
Definition qs_dispersion_nonloc.F:19
qs_dispersion_nonloc::qs_dispersion_nonloc_init
subroutine, public qs_dispersion_nonloc_init(dispersion_env, para_env)
...
Definition qs_dispersion_nonloc.F:67
qs_dispersion_pairpot
Calculation of dispersion using pair potentials.
Definition qs_dispersion_pairpot.F:12
qs_dispersion_pairpot::qs_dispersion_pairpot_init
subroutine, public qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
...
Definition qs_dispersion_pairpot.F:95
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:175
qs_dispersion_utils::qs_write_dispersion
subroutine, public qs_write_dispersion(qs_env, dispersion_env, ounit)
...
Definition qs_dispersion_utils.F:408
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:108
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, matrix_vhxc, 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:544
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:1134
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, multip, charge)
Read the input and the database files for the setup of the QUICKSTEP environment.
Definition qs_environment.F:265
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:158
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:168
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:81
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, hund_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, proj_shell_charge, lr_atom, do_mtlr, u_j_loop, ao_coef, 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:491
qs_kind_types::init_gapw_nlcc
subroutine, public init_gapw_nlcc(qs_kind_set)
...
Definition qs_kind_types.F:1641
qs_kind_types::init_cneo_basis_set
subroutine, public init_cneo_basis_set(qs_kind_set, qs_control)
...
Definition qs_kind_types.F:1727
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:3579
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:1512
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:1440
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, hund_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:3323
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:3220
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:3624
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, do_mtlr_present, 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:984
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_vhxc, 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:591
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:221
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:905
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:137
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:229
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:549
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:446
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:199
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:345
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:670
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:180
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_init_wf
subroutine, public tb_init_wf(tb, dft_control)
initialize wavefunction ...
Definition tblite_interface.F:321
tblite_interface::tb_init_geometry
subroutine, public tb_init_geometry(qs_env, tb)
intialize geometry objects ...
Definition tblite_interface.F:210
tblite_interface::tb_set_calculator
subroutine, public tb_set_calculator(tb, typ, accuracy, param_file)
...
Definition tblite_interface.F:575
tblite_interface::tb_get_basis
subroutine, public tb_get_basis(tb, gto_basis_set, element_symbol, param, occ)
...
Definition tblite_interface.F:796
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:122
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:605
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:207
xtb_parameters::xtb_spinpol_ext
subroutine, public xtb_spinpol_ext(param, gfn_type, xtb_control)
...
Definition xtb_parameters.F:562
xtb_parameters::xtb_spinpol_init
subroutine, public xtb_spinpol_init(param, gfn_type, element_symbol, parameter_file_path, spinpol_param_file_name, para_env)
...
Definition xtb_parameters.F:505
xtb_parameters::init_xtb_basis
subroutine, public init_xtb_basis(param, gto_basis_set, ngauss, ngaussflex)
...
Definition xtb_parameters.F:683
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::get_xtb_atom_param
subroutine, public get_xtb_atom_param(xtb_parameter, symbol, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, wall, hen, zeta, xi, kappa0, alpg, occupation, ngauss, electronegativity, chmax, en, kqat2, kcn, kq)
...
Definition xtb_types.F:206
xtb_types::allocate_xtb_atom_param
subroutine, public allocate_xtb_atom_param(xtb_parameter)
...
Definition xtb_types.F:101
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, wall, hen, zeta, xi, kappa0, alpg, electronegativity, occupation, ngauss, chmax, en, kqat2, kcn, kq)
...
Definition xtb_types.F:313
xtb_types::write_xtb_atom_param
subroutine, public write_xtb_atom_param(xtb_parameter, gfn_type, subsys_section)
...
Definition xtb_types.F:383
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:761
cp_control_types::dftb_control_type
Definition cp_control_types.F:152
cp_control_types::gapw_control_type
Definition cp_control_types.F:366
cp_control_types::qs_control_type
Definition cp_control_types.F:502
cp_control_types::semi_empirical_control_type
Definition cp_control_types.F:341
cp_control_types::xtb_control_type
Definition cp_control_types.F:256
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:53
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:188
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:768
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:152
molecule_types::molecule_type
Definition molecule_types.F:159
mp2_types::mp2_type
Definition mp2_types.F:343
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_atom_type
Definition qs_dftb_types.F:27
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:224
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:66
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:190
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:103
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:134
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