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qs_environment.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \par History
10!> - Merged with the Quickstep MODULE method_specification (17.01.2002,MK)
11!> - USE statements cleaned, added
12!> (25.09.2002,MK)
13!> - Added more LSD structure (01.2003,Joost VandeVondele)
14!> - New molecule data types introduced (Sep. 2003,MK)
15!> - Cleaning; getting rid of pnode (02.10.2003,MK)
16!> - Sub-system setup added (08.10.2003,MK)
17!> \author MK (18.05.2000)
18! **************************************************************************************************
19MODULE qs_environment
20 USE almo_scf_env_methods, ONLY: almo_scf_env_create
21 USE atom_kind_orbitals, ONLY: calculate_atomic_relkin
22 USE atomic_kind_types, ONLY: atomic_kind_type
23 USE auto_basis, ONLY: create_lri_aux_basis_set,&
24 create_ri_aux_basis_set
25 USE basis_set_container_types, ONLY: add_basis_set_to_container
26 USE basis_set_types, ONLY: basis_sort_zet,&
27 create_primitive_basis_set,&
28 deallocate_gto_basis_set,&
29 gto_basis_set_type
30 USE bibliography, ONLY: iannuzzi2006,&
31 iannuzzi2007,&
32 cite_reference,&
33 cp2kqs2020
34 USE cell_types, ONLY: cell_type
35 USE cp_blacs_env, ONLY: cp_blacs_env_create,&
36 cp_blacs_env_release,&
37 cp_blacs_env_type
38 USE cp_control_types, ONLY: dft_control_type,&
39 dftb_control_type,&
40 gapw_control_type,&
41 qs_control_type,&
42 semi_empirical_control_type,&
43 xtb_control_type
44 USE cp_control_utils, ONLY: &
45 read_ddapc_section, read_dft_control, read_mgrid_section, read_qs_section, &
46 read_rixs_control, read_tddfpt2_control, write_admm_control, write_dft_control, &
47 write_qs_control
48 USE cp_ddapc_types, ONLY: cp_ddapc_ewald_create
49 USE cp_log_handling, ONLY: cp_get_default_logger,&
50 cp_logger_get_default_io_unit,&
51 cp_logger_type,&
52 cp_to_string
53 USE cp_output_handling, ONLY: cp_p_file,&
54 cp_print_key_finished_output,&
55 cp_print_key_should_output,&
56 cp_print_key_unit_nr
57 USE cp_subsys_types, ONLY: cp_subsys_type
58 USE cp_symmetry, ONLY: write_symmetry
59 USE distribution_1d_types, ONLY: distribution_1d_release,&
60 distribution_1d_type
61 USE distribution_methods, ONLY: distribute_molecules_1d
62 USE ec_env_types, ONLY: energy_correction_type
63 USE ec_environment, ONLY: ec_env_create,&
64 ec_write_input
65 USE et_coupling_types, ONLY: et_coupling_create
66 USE ewald_environment_types, ONLY: ewald_env_create,&
67 ewald_env_get,&
68 ewald_env_set,&
69 ewald_environment_type,&
70 read_ewald_section,&
71 read_ewald_section_tb
72 USE ewald_pw_methods, ONLY: ewald_pw_grid_update
73 USE ewald_pw_types, ONLY: ewald_pw_create,&
74 ewald_pw_type
75 USE exstates_types, ONLY: excited_energy_type,&
76 exstate_create
77 USE external_potential_types, ONLY: get_potential,&
78 init_potential,&
79 set_potential
80 USE fist_nonbond_env_types, ONLY: fist_nonbond_env_create,&
81 fist_nonbond_env_type
82 USE gamma, ONLY: init_md_ftable
83 USE global_types, ONLY: global_environment_type
84 USE hartree_local_methods, ONLY: init_coulomb_local
85 USE header, ONLY: dftb_header,&
86 qs_header,&
87 se_header,&
88 tblite_header,&
89 xtb_header
90 USE hfx_types, ONLY: compare_hfx_sections,&
91 hfx_create
92 USE input_constants, ONLY: &
93 debug_run, dispersion_d2, dispersion_d3, dispersion_d3bj, do_et_ddapc, do_method_am1, &
94 do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, &
95 do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, do_method_pm3, &
96 do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, do_method_rm1, &
97 do_method_xtb, do_qmmm_gauss, do_qmmm_swave, general_roks, gfn1xtb, hden_atomic, &
98 kg_tnadd_embed_ri, linear_response_run, rel_none, rel_trans_atom, smear_fermi_dirac, &
99 tblite_scc_mixer_tblite, tddfpt_kernel_none, vdw_pairpot_dftd2, vdw_pairpot_dftd3, &
100 vdw_pairpot_dftd3bj, vdw_pairpot_dftd4, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, &
101 wfi_use_prev_wf_method_nr, xc_vdw_fun_none, xc_vdw_fun_nonloc, xc_vdw_fun_pairpot, &
102 xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
103 USE input_section_types, ONLY: section_get_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 USE xtb_potentials, ONLY: xtb_pp_radius
223 USE xtb_types, ONLY: allocate_xtb_atom_param,&
224 set_xtb_atom_param
225#include "./base/base_uses.f90"
226
227 IMPLICIT NONE
228
229 PRIVATE
230
231 ! *** Global parameters ***
232 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment'
233
234 ! *** Public subroutines ***
235 PUBLIC :: qs_init
236
237CONTAINS
238
239! **************************************************************************************************
240!> \brief Read the input and the database files for the setup of the
241!> QUICKSTEP environment.
242!> \param qs_env ...
243!> \param para_env ...
244!> \param root_section ...
245!> \param globenv ...
246!> \param cp_subsys ...
247!> \param kpoint_env ...
248!> \param qmmm ...
249!> \param qmmm_env_qm ...
250!> \param force_env_section ...
251!> \param subsys_section ...
252!> \param use_motion_section ...
253!> \param silent ...
254!> \param multip ...
255!> \param charge ...
256!> \author Creation (22.05.2000,MK)
257! **************************************************************************************************
258 SUBROUTINE qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, &
259 qmmm, qmmm_env_qm, force_env_section, subsys_section, &
260 use_motion_section, silent, multip, charge)
261
262 TYPE(qs_environment_type), POINTER :: qs_env
263 TYPE(mp_para_env_type), POINTER :: para_env
264 TYPE(section_vals_type), OPTIONAL, POINTER :: root_section
265 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
266 TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
267 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoint_env
268 LOGICAL, INTENT(IN), OPTIONAL :: qmmm
269 TYPE(qmmm_env_qm_type), OPTIONAL, POINTER :: qmmm_env_qm
270 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
271 LOGICAL, INTENT(IN) :: use_motion_section
272 LOGICAL, INTENT(IN), OPTIONAL :: silent
273 INTEGER, INTENT(IN), OPTIONAL :: multip, charge
274
275 CHARACTER(LEN=default_string_length) :: basis_type
276 INTEGER :: ikind, method_id, nelectron_total, &
277 nkind, nkp_grid(3), tddfpt_kernel
278 LOGICAL :: dftb_kpoint_sym_restricted, do_active_space, do_admm, do_admm_rpa, do_bse, &
279 do_debug_fdiff, do_debug_forces, do_debug_stress_tensor, do_dftb_scc, do_dftb_scc_high_l, &
280 do_ec_hfx, do_et, do_exx, do_gw, do_hfx, do_kpoints, do_linear_response, do_mp2, &
281 do_ri_mp2, do_ri_rpa, do_ri_sos_mp2, do_tddfpt, do_tddfpt_unsupported_kpoints, &
282 do_wfc_low_scaling, do_wfc_low_scaling_kpoints, do_xtb_tblite, final_kpoint_reinit, &
283 is_identical, is_semi, kpoint_verbose, mp2_present, my_qmmm, owned_kpoints, qmmm_decoupl, &
284 same_except_frac, use_real_wfn, use_ref_cell
285 REAL(kind=dp), DIMENSION(:, :), POINTER :: rtmat
286 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
287 TYPE(cell_type), POINTER :: my_cell, my_cell_ref
288 TYPE(cp_blacs_env_type), POINTER :: blacs_env
289 TYPE(dft_control_type), POINTER :: dft_control
290 TYPE(distribution_1d_type), POINTER :: local_particles
291 TYPE(energy_correction_type), POINTER :: ec_env
292 TYPE(excited_energy_type), POINTER :: exstate_env
293 TYPE(harris_type), POINTER :: harris_env
294 TYPE(kpoint_type), POINTER :: kpoints
295 TYPE(lri_environment_type), POINTER :: lri_env
296 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
297 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
298 TYPE(qs_ks_env_type), POINTER :: ks_env
299 TYPE(qs_subsys_type), POINTER :: subsys
300 TYPE(qs_wf_history_type), POINTER :: wf_history
301 TYPE(rel_control_type), POINTER :: rel_control
302 TYPE(scf_control_type), POINTER :: scf_control
303 TYPE(section_vals_type), POINTER :: active_space_section, admm_section, dft_section, &
304 ec_hfx_section, ec_section, et_coupling_section, gw_section, hfx_section, kpoint_section, &
305 mp2_section, rpa_hfx_section, tddfpt_section, transport_section
306
307 NULLIFY (my_cell, my_cell_ref, atomic_kind_set, particle_set, &
308 qs_kind_set, kpoint_section, dft_section, ec_section, &
309 subsys, ks_env, dft_control, blacs_env)
310
311 CALL set_qs_env(qs_env, input=force_env_section)
312 IF (.NOT. ASSOCIATED(subsys_section)) THEN
313 subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
314 END IF
315
316 ! QMMM
317 my_qmmm = .false.
318 IF (PRESENT(qmmm)) my_qmmm = qmmm
319 qmmm_decoupl = .false.
320 IF (PRESENT(qmmm_env_qm)) THEN
321 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
322 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
323 ! For GAUSS/SWAVE methods there could be a DDAPC decoupling requested
324 qmmm_decoupl = my_qmmm .AND. qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole
325 END IF
326 qs_env%qmmm_env_qm => qmmm_env_qm
327 END IF
328 CALL set_qs_env(qs_env=qs_env, qmmm=my_qmmm)
329
330 ! Possibly initialize arrays for SE
331 CALL section_vals_val_get(force_env_section, "DFT%QS%METHOD", i_val=method_id)
332 SELECT CASE (method_id)
333 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
334 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
335 CALL init_se_intd_array()
336 is_semi = .true.
337 CASE (do_method_xtb, do_method_dftb)
338 is_semi = .true.
339 CASE DEFAULT
340 is_semi = .false.
341 END SELECT
342
343 ALLOCATE (subsys)
344 CALL qs_subsys_create(subsys, para_env, &
345 force_env_section=force_env_section, &
346 subsys_section=subsys_section, &
347 use_motion_section=use_motion_section, &
348 root_section=root_section, &
349 cp_subsys=cp_subsys, &
350 elkind=is_semi, silent=silent)
351
352 ALLOCATE (ks_env)
353 CALL qs_ks_env_create(ks_env)
354 CALL set_ks_env(ks_env, subsys=subsys)
355 CALL set_qs_env(qs_env, ks_env=ks_env)
356
357 CALL qs_subsys_get(subsys, &
358 cell=my_cell, &
359 cell_ref=my_cell_ref, &
360 use_ref_cell=use_ref_cell, &
361 atomic_kind_set=atomic_kind_set, &
362 qs_kind_set=qs_kind_set, &
363 particle_set=particle_set)
364
365 CALL set_ks_env(ks_env, para_env=para_env)
366 IF (PRESENT(globenv)) THEN
367 CALL cp_blacs_env_create(blacs_env, para_env, globenv%blacs_grid_layout, &
368 globenv%blacs_repeatable)
369 ELSE
370 CALL cp_blacs_env_create(blacs_env, para_env)
371 END IF
372 CALL set_ks_env(ks_env, blacs_env=blacs_env)
373 CALL cp_blacs_env_release(blacs_env)
374
375 ! *** Setup the grids for the G-space Interpolation if any
376 CALL cp_ddapc_ewald_create(qs_env%cp_ddapc_ewald, qmmm_decoupl, my_cell, &
377 force_env_section, subsys_section, para_env)
378
379 ! kpoints
380 IF (PRESENT(kpoint_env)) THEN
381 owned_kpoints = .false.
382 kpoints => kpoint_env
383 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
384 CALL kpoint_initialize(kpoints, particle_set, my_cell)
385 ELSE
386 owned_kpoints = .true.
387 NULLIFY (kpoints)
388 CALL kpoint_create(kpoints)
389 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
390 kpoint_section => section_vals_get_subs_vals(qs_env%input, "DFT%KPOINTS")
391 CALL read_kpoint_section(kpoints, kpoint_section, my_cell%hmat, my_cell)
392 CALL get_kpoint_info(kpoints, verbose=kpoint_verbose)
393 IF (kpoint_verbose) CALL set_kpoint_info(kpoints, verbose=.false.)
394 do_hfx = .false.
395 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
396 CALL section_vals_get(hfx_section, explicit=do_hfx)
397 do_exx = .false.
398 rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
399 CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
400 do_admm = .false.
401 admm_section => section_vals_get_subs_vals(qs_env%input, "DFT%AUXILIARY_DENSITY_MATRIX_METHOD")
402 CALL section_vals_get(admm_section, explicit=do_admm)
403 do_gw = .false.
404 gw_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%GW")
405 CALL section_vals_get(gw_section, explicit=do_gw)
406 IF (.NOT. do_gw) THEN
407 gw_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%BANDSTRUCTURE%GW")
408 CALL section_vals_get(gw_section, explicit=do_gw)
409 END IF
410 do_tddfpt = .false.
411 do_tddfpt_unsupported_kpoints = .false.
412 do_bse = .false.
413 tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
414 CALL section_vals_get(tddfpt_section, explicit=do_tddfpt)
415 IF (do_tddfpt) THEN
416 CALL section_vals_val_get(tddfpt_section, "KERNEL", i_val=tddfpt_kernel)
417 do_tddfpt_unsupported_kpoints = tddfpt_kernel /= tddfpt_kernel_none
418 IF (.NOT. do_tddfpt_unsupported_kpoints) THEN
419 CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn)
420 IF (use_real_wfn) &
421 CALL cp_abort(__location__, "K-point TDDFPT requires complex wavefunctions.")
422 END IF
423 CALL section_vals_val_get(tddfpt_section, "DO_BSE", l_val=do_bse)
424 IF (.NOT. do_bse) &
425 CALL section_vals_val_get(tddfpt_section, "DO_BSE_W_ONLY", l_val=do_bse)
426 IF (.NOT. do_bse) &
427 CALL section_vals_val_get(tddfpt_section, "DO_BSE_GW_ONLY", l_val=do_bse)
428 END IF
429 do_active_space = .false.
430 active_space_section => section_vals_get_subs_vals(qs_env%input, "DFT%ACTIVE_SPACE")
431 CALL section_vals_get(active_space_section, explicit=do_active_space)
432 do_xtb_tblite = .false.
433 IF (method_id == do_method_xtb) THEN
434 CALL section_vals_val_get(qs_env%input, "DFT%QS%XTB%TBLITE%_SECTION_PARAMETERS_", &
435 l_val=do_xtb_tblite)
436 END IF
437 do_dftb_scc = .false.
438 IF (method_id == do_method_dftb) THEN
439 CALL section_vals_val_get(qs_env%input, "DFT%QS%DFTB%SELF_CONSISTENT", &
440 l_val=do_dftb_scc)
441 END IF
442 do_linear_response = .false.
443 IF (PRESENT(globenv)) do_linear_response = globenv%run_type_id == linear_response_run
444 do_debug_fdiff = .false.
445 IF (PRESENT(globenv)) do_debug_fdiff = globenv%run_type_id == debug_run
446 IF (do_debug_fdiff .AND. PRESENT(root_section)) THEN
447 CALL section_vals_val_get(root_section, "DEBUG%DEBUG_FORCES", &
448 l_val=do_debug_forces)
449 CALL section_vals_val_get(root_section, "DEBUG%DEBUG_STRESS_TENSOR", &
450 l_val=do_debug_stress_tensor)
451 do_debug_fdiff = do_debug_forces .OR. do_debug_stress_tensor
452 END IF
453 do_mp2 = .false.
454 do_ri_mp2 = .false.
455 do_ri_sos_mp2 = .false.
456 do_ri_rpa = .false.
457 do_wfc_low_scaling = .false.
458 do_wfc_low_scaling_kpoints = .false.
459 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
460 CALL section_vals_get(mp2_section, explicit=mp2_present)
461 IF (mp2_present) THEN
462 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%MP2%_SECTION_PARAMETERS_", &
463 l_val=do_mp2)
464 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", &
465 l_val=do_ri_mp2)
466 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", &
467 l_val=do_ri_sos_mp2)
468 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", &
469 l_val=do_ri_rpa)
470 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
471 l_val=do_wfc_low_scaling)
472 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%DO_KPOINTS", &
473 l_val=do_wfc_low_scaling_kpoints)
474 IF (.NOT. do_bse) &
475 CALL section_vals_val_get(qs_env%input, &
476 "DFT%XC%WF_CORRELATION%RI_RPA%GW%BSE%_SECTION_PARAMETERS_", &
477 l_val=do_bse)
478 END IF
479 CALL restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw, &
480 do_tddfpt_unsupported_kpoints, &
481 do_active_space, do_linear_response, &
482 do_debug_fdiff, &
483 do_mp2 .OR. do_ri_mp2 .OR. do_ri_sos_mp2, &
484 do_ri_rpa .AND. .NOT. do_gw, do_bse, &
485 do_wfc_low_scaling, do_wfc_low_scaling_kpoints, &
486 do_xtb_tblite, do_admm, .false.)
487 CALL kpoint_initialize(kpoints, particle_set, my_cell)
488 END IF
489
490 CALL qs_init_subsys(qs_env, para_env, subsys, my_cell, my_cell_ref, use_ref_cell, &
491 subsys_section, silent=silent, multip=multip, charge=charge)
492
493 CALL get_qs_env(qs_env, dft_control=dft_control)
494 IF (owned_kpoints) THEN
495 do_dftb_scc_high_l = .false.
496 IF (method_id == do_method_dftb .AND. do_dftb_scc) THEN
497 do_dftb_scc_high_l = dftb_kind_set_has_high_l(qs_kind_set)
498 END IF
499 CALL restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw, &
500 do_tddfpt_unsupported_kpoints, &
501 do_active_space, do_linear_response, &
502 do_debug_fdiff, &
503 do_mp2 .OR. do_ri_mp2 .OR. do_ri_sos_mp2, &
504 do_ri_rpa .AND. .NOT. do_gw, do_bse, &
505 do_wfc_low_scaling, do_wfc_low_scaling_kpoints, &
506 do_xtb_tblite, do_admm, do_dftb_scc_high_l, &
507 restricted=dftb_kpoint_sym_restricted)
508 final_kpoint_reinit = dftb_kpoint_sym_restricted .OR. kpoint_verbose
509 IF (final_kpoint_reinit) THEN
510 CALL kpoint_reset_initialization(kpoints)
511 CALL set_kpoint_info(kpoints, verbose=kpoint_verbose)
512 CALL kpoint_initialize(kpoints, particle_set, my_cell)
513 END IF
514 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
515 CALL write_kpoint_info(kpoints, dft_section=dft_section)
516 END IF
517 IF (method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
518 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
519 CALL lri_env_basis("LRI", qs_env, lri_env, qs_kind_set)
520 ELSE IF (method_id == do_method_rigpw) THEN
521 CALL cp_warn(__location__, "Experimental code: "// &
522 "RIGPW should only be used for testing.")
523 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
524 CALL lri_env_basis("RI", qs_env, lri_env, qs_kind_set)
525 END IF
526
527 IF (my_qmmm .AND. PRESENT(qmmm_env_qm) .AND. .NOT. dft_control%qs_control%commensurate_mgrids) THEN
528 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
529 CALL cp_abort(__location__, "QM/MM with coupling GAUSS or S-WAVE requires "// &
530 "keyword FORCE_EVAL/DFT/MGRID/COMMENSURATE to be enabled.")
531 END IF
532 END IF
533
534 ! more kpoint stuff
535 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints, blacs_env=blacs_env)
536 IF (do_kpoints) THEN
537 IF (dft_control%qs_control%do_ls_scf) &
538 cpabort("DFT%KPOINTS are not implemented with QS/LS_SCF; use a real-space supercell instead.")
539 CALL kpoint_env_initialize(kpoints, para_env, blacs_env, with_aux_fit=dft_control%do_admm)
540 CALL kpoint_initialize_mos(kpoints, qs_env%mos)
541 CALL get_qs_env(qs_env=qs_env, wf_history=wf_history)
542 CALL wfi_create_for_kp(wf_history)
543 END IF
544 ! basis set symmetry rotations
545 IF (do_kpoints) THEN
546 CALL qs_basis_rotation(qs_env, kpoints)
547 END IF
548
549 do_hfx = .false.
550 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
551 CALL section_vals_get(hfx_section, explicit=do_hfx)
552 CALL get_qs_env(qs_env, dft_control=dft_control, scf_control=scf_control, nelectron_total=nelectron_total)
553 IF (do_hfx) THEN
554 ! Retrieve particle_set and atomic_kind_set (needed for both kinds of initialization)
555 nkp_grid = 1
556 IF (do_kpoints) CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid)
557 IF (dft_control%do_admm) THEN
558 basis_type = 'AUX_FIT'
559 ELSE
560 basis_type = 'ORB'
561 END IF
562 CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
563 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
564 nelectron_total=nelectron_total, nkp_grid=nkp_grid)
565 END IF
566
567 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
568 CALL section_vals_get(mp2_section, explicit=mp2_present)
569 IF (mp2_present) THEN
570 cpassert(ASSOCIATED(qs_env%mp2_env))
571 CALL read_mp2_section(qs_env%input, qs_env%mp2_env)
572 ! create the EXX section if necessary
573 do_exx = .false.
574 rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
575 CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
576 IF (do_exx) THEN
577
578 ! do_exx in call of hfx_create decides whether to go without ADMM (do_exx=.TRUE.) or with
579 ! ADMM (do_exx=.FALSE.)
580 CALL section_vals_val_get(mp2_section, "RI_RPA%ADMM", l_val=do_admm_rpa)
581
582 ! Reuse the HFX integrals from the qs_env if applicable
583 qs_env%mp2_env%ri_rpa%reuse_hfx = .true.
584 IF (.NOT. do_hfx) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
585 CALL compare_hfx_sections(hfx_section, rpa_hfx_section, is_identical, same_except_frac)
586 IF (.NOT. (is_identical .OR. same_except_frac)) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
587 IF (dft_control%do_admm .AND. .NOT. do_admm_rpa) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
588
589 IF (.NOT. qs_env%mp2_env%ri_rpa%reuse_hfx) THEN
590 IF (do_admm_rpa) THEN
591 basis_type = 'AUX_FIT'
592 ELSE
593 basis_type = 'ORB'
594 END IF
595 CALL hfx_create(qs_env%mp2_env%ri_rpa%x_data, para_env, rpa_hfx_section, atomic_kind_set, &
596 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
597 nelectron_total=nelectron_total)
598 ELSE
599 qs_env%mp2_env%ri_rpa%x_data => qs_env%x_data
600 END IF
601 END IF
602 END IF
603
604 IF (dft_control%qs_control%do_kg) THEN
605 CALL cite_reference(iannuzzi2006)
606 CALL kg_env_create(qs_env, qs_env%kg_env, qs_kind_set, qs_env%input)
607 END IF
608
609 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
610 CALL section_vals_val_get(dft_section, "EXCITED_STATES%_SECTION_PARAMETERS_", &
611 l_val=qs_env%excited_state)
612 NULLIFY (exstate_env)
613 CALL exstate_create(exstate_env, qs_env%excited_state, dft_section)
614 CALL set_qs_env(qs_env, exstate_env=exstate_env)
615
616 et_coupling_section => section_vals_get_subs_vals(qs_env%input, &
617 "PROPERTIES%ET_COUPLING")
618 CALL section_vals_get(et_coupling_section, explicit=do_et)
619 IF (do_et) CALL et_coupling_create(qs_env%et_coupling)
620
621 transport_section => section_vals_get_subs_vals(qs_env%input, "DFT%TRANSPORT")
622 CALL section_vals_get(transport_section, explicit=qs_env%do_transport)
623 IF (qs_env%do_transport) THEN
624 CALL transport_env_create(qs_env)
625 END IF
626
627 CALL get_qs_env(qs_env, harris_env=harris_env)
628 IF (qs_env%harris_method) THEN
629 ! initialize the Harris input density and potential integrals
630 CALL get_qs_env(qs_env, local_particles=local_particles)
631 CALL harris_rhoin_init(harris_env%rhoin, "RHOIN", qs_kind_set, atomic_kind_set, &
632 local_particles, dft_control%nspins)
633 ! Print information of the HARRIS section
634 CALL harris_write_input(harris_env)
635 END IF
636
637 NULLIFY (ec_env)
638 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
639 CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%_SECTION_PARAMETERS_", &
640 l_val=qs_env%energy_correction)
641 ec_section => section_vals_get_subs_vals(qs_env%input, "DFT%ENERGY_CORRECTION")
642 CALL ec_env_create(qs_env, ec_env, dft_section, ec_section)
643 CALL set_qs_env(qs_env, ec_env=ec_env)
644
645 IF (qs_env%energy_correction) THEN
646 ! Energy correction with Hartree-Fock exchange
647 ec_hfx_section => section_vals_get_subs_vals(ec_section, "XC%HF")
648 CALL section_vals_get(ec_hfx_section, explicit=do_ec_hfx)
649
650 IF (ec_env%do_ec_hfx) THEN
651
652 ! kpoints and HFX not yet compatible
653 IF (ec_env%do_kpoints) THEN
654 CALL cp_abort(__location__, &
655 "Energy correction methods with hybrid functionals "// &
656 "and kpoints is not yet available.")
657 END IF
658
659 ! Hybrid functionals require same basis
660 IF (ec_env%basis_inconsistent) THEN
661 CALL cp_abort(__location__, &
662 "Energy correction methods with hybrid functionals: "// &
663 "correction and ground state need to use the same basis. "// &
664 "Checked by comparing basis set names only.")
665 END IF
666
667 ! Similar to RPA_HFX we can check if HFX integrals from the qs_env can be reused
668 IF (ec_env%do_ec_admm .AND. .NOT. dft_control%do_admm) THEN
669 CALL cp_abort(__location__, "Need an ADMM input section for ADMM EC to work")
670 END IF
671
672 ec_env%reuse_hfx = .true.
673 IF (.NOT. do_hfx) ec_env%reuse_hfx = .false.
674 CALL compare_hfx_sections(hfx_section, ec_hfx_section, is_identical, same_except_frac)
675 IF (.NOT. (is_identical .OR. same_except_frac)) ec_env%reuse_hfx = .false.
676 IF (dft_control%do_admm .AND. .NOT. ec_env%do_ec_admm) ec_env%reuse_hfx = .false.
677
678 IF (.NOT. ec_env%reuse_hfx) THEN
679 IF (ec_env%do_ec_admm) THEN
680 basis_type = 'AUX_FIT'
681 ELSE
682 basis_type = 'ORB'
683 END IF
684 CALL hfx_create(ec_env%x_data, para_env, ec_hfx_section, atomic_kind_set, &
685 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
686 nelectron_total=nelectron_total)
687 ELSE
688 ec_env%x_data => qs_env%x_data
689 END IF
690 END IF
691
692 ! Print information of the EC section
693 CALL ec_write_input(ec_env)
694
695 END IF
696
697 IF (dft_control%qs_control%do_almo_scf) THEN
698 CALL almo_scf_env_create(qs_env)
699 END IF
700
701 ! see if we have atomic relativistic corrections
702 CALL get_qs_env(qs_env, rel_control=rel_control)
703 IF (rel_control%rel_method /= rel_none) THEN
704 IF (rel_control%rel_transformation == rel_trans_atom) THEN
705 nkind = SIZE(atomic_kind_set)
706 DO ikind = 1, nkind
707 NULLIFY (rtmat)
708 CALL calculate_atomic_relkin(atomic_kind_set(ikind), qs_kind_set(ikind), rel_control, rtmat)
709 IF (ASSOCIATED(rtmat)) CALL set_qs_kind(qs_kind_set(ikind), reltmat=rtmat)
710 END DO
711 END IF
712 END IF
713
714 END SUBROUTINE qs_init
715
716! **************************************************************************************************
717!> \brief Restrict atomic k-point symmetry for methods not supporting it yet
718!> \param kpoints ...
719!> \param method_id ...
720!> \param do_hfx ...
721!> \param do_exx ...
722!> \param do_gw ...
723!> \param do_tddfpt ...
724!> \param do_active_space ...
725!> \param do_linear_response ...
726!> \param do_debug_fdiff ...
727!> \param do_mp2 ...
728!> \param do_rpa ...
729!> \param do_bse ...
730!> \param do_wfc_low_scaling ...
731!> \param do_wfc_low_scaling_kpoints ...
732!> \param do_xtb_tblite ...
733!> \param do_admm ...
734!> \param do_dftb_scc_high_l ...
735!> \param restricted ...
736! **************************************************************************************************
737 SUBROUTINE restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw, &
738 do_tddfpt, do_active_space, do_linear_response, &
739 do_debug_fdiff, &
740 do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
741 do_wfc_low_scaling_kpoints, do_xtb_tblite, &
742 do_admm, do_dftb_scc_high_l, restricted)
743 TYPE(kpoint_type), POINTER :: kpoints
744 INTEGER, INTENT(IN) :: method_id
745 LOGICAL, INTENT(IN) :: do_hfx, do_exx, do_gw, do_tddfpt, do_active_space, &
746 do_linear_response, do_debug_fdiff, do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
747 do_wfc_low_scaling_kpoints, do_xtb_tblite, do_admm, do_dftb_scc_high_l
748 LOGICAL, INTENT(OUT), OPTIONAL :: restricted
749
750 CHARACTER(LEN=default_string_length) :: kp_scheme, reason
751 LOGICAL :: full_grid, inversion_symmetry_only, &
752 kpoint_symmetry
753
754 IF (PRESENT(restricted)) restricted = .false.
755
756 reason = unsupported_kpoint_method_reason(method_id, do_gw, do_tddfpt, do_linear_response, &
757 do_mp2, do_bse, do_xtb_tblite)
758 IF (len_trim(reason) > 0) THEN
759 CALL get_kpoint_info(kpoints, kp_scheme=kp_scheme)
760 IF (len_trim(kp_scheme) > 0 .AND. trim(kp_scheme) /= "NONE") THEN
761 IF (trim(reason) == "GW") THEN
762 CALL cp_abort(__location__, &
763 "DFT%KPOINTS are not supported with GW; use "// &
764 "WF_CORRELATION%LOW_SCALING%KPOINTS and RI_RPA%GW%KPOINTS_SELF_ENERGY "// &
765 "for GW k-point sampling.")
766 ELSE
767 CALL cp_abort(__location__, &
768 "DFT%KPOINTS are not supported with "//trim(reason)// &
769 "; remove DFT%KPOINTS for these calculations.")
770 END IF
771 END IF
772 END IF
773 IF (do_active_space) THEN
774 CALL get_kpoint_info(kpoints, kp_scheme=kp_scheme)
775 IF (len_trim(kp_scheme) > 0 .AND. trim(kp_scheme) /= "NONE" .AND. &
776 trim(kp_scheme) /= "GAMMA") THEN
777 CALL cp_abort(__location__, &
778 "Only Gamma-point DFT%KPOINTS are supported with ACTIVE_SPACE; "// &
779 "use SCHEME GAMMA, SCHEME NONE, or remove DFT%KPOINTS.")
780 END IF
781 END IF
782
783 CALL get_kpoint_info(kpoints, symmetry=kpoint_symmetry, full_grid=full_grid, &
784 inversion_symmetry_only=inversion_symmetry_only)
785 IF (.NOT. (kpoint_symmetry .AND. .NOT. full_grid .AND. .NOT. inversion_symmetry_only)) RETURN
786
787 reason = unsupported_atomic_kpoint_symmetry_reason(method_id, do_hfx, do_exx, do_gw, &
788 do_tddfpt, do_active_space, do_linear_response, &
789 do_debug_fdiff, &
790 do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
791 do_wfc_low_scaling_kpoints, do_xtb_tblite, &
792 do_admm, do_dftb_scc_high_l)
793 IF (len_trim(reason) == 0) RETURN
794
795 CALL cp_warn(__location__, &
796 "Atomic k-point symmetry is currently not implemented for "//trim(reason)// &
797 "; restricting to inversion/time-reversal symmetry.")
798 CALL set_kpoint_info(kpoints, inversion_symmetry_only=.true.)
799 IF (PRESENT(restricted)) restricted = .true.
800
801 END SUBROUTINE restrict_unsupported_atomic_kpoint_symmetry
802
803! **************************************************************************************************
804!> \brief Return the reason why k-points are not enabled for a method
805!> \param method_id ...
806!> \param do_gw ...
807!> \param do_tddfpt ...
808!> \param do_linear_response ...
809!> \param do_mp2 ...
810!> \param do_bse ...
811!> \param do_xtb_tblite ...
812!> \return reason
813! **************************************************************************************************
814 FUNCTION unsupported_kpoint_method_reason(method_id, do_gw, do_tddfpt, do_linear_response, &
815 do_mp2, do_bse, do_xtb_tblite) RESULT(reason)
816 INTEGER, INTENT(IN) :: method_id
817 LOGICAL, INTENT(IN) :: do_gw, do_tddfpt, do_linear_response, &
818 do_mp2, do_bse, do_xtb_tblite
819 CHARACTER(LEN=default_string_length) :: reason
820
821 reason = ""
822 mark_used(do_gw)
823 mark_used(do_mp2)
824 mark_used(do_xtb_tblite)
825
826 IF (do_bse) THEN
827 reason = "BSE"
828 RETURN
829 END IF
830 IF (do_tddfpt) THEN
831 reason = "TDDFPT/TDDFT"
832 RETURN
833 END IF
834 IF (do_linear_response) THEN
835 reason = "LINEAR_RESPONSE/DFPT"
836 RETURN
837 END IF
838 SELECT CASE (method_id)
839 CASE (do_method_rigpw)
840 reason = "RIGPW"
841 CASE (do_method_ofgpw)
842 reason = "OFGPW"
843 CASE (do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
844 do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_pnnl)
845 reason = "semiempirical methods"
846 CASE DEFAULT
847 reason = ""
848 END SELECT
849
850 END FUNCTION unsupported_kpoint_method_reason
851
852! **************************************************************************************************
853!> \brief Return the reason why atomic k-point symmetry is not enabled
854!> \param method_id ...
855!> \param do_hfx ...
856!> \param do_exx ...
857!> \param do_gw ...
858!> \param do_tddfpt ...
859!> \param do_active_space ...
860!> \param do_linear_response ...
861!> \param do_debug_fdiff ...
862!> \param do_mp2 ...
863!> \param do_rpa ...
864!> \param do_bse ...
865!> \param do_wfc_low_scaling ...
866!> \param do_wfc_low_scaling_kpoints ...
867!> \param do_xtb_tblite ...
868!> \param do_admm ...
869!> \param do_dftb_scc_high_l ...
870!> \return reason
871! **************************************************************************************************
872 FUNCTION unsupported_atomic_kpoint_symmetry_reason(method_id, do_hfx, do_exx, do_gw, do_tddfpt, &
873 do_active_space, do_linear_response, do_debug_fdiff, &
874 do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
875 do_wfc_low_scaling_kpoints, do_xtb_tblite, &
876 do_admm, do_dftb_scc_high_l) RESULT(reason)
877 INTEGER, INTENT(IN) :: method_id
878 LOGICAL, INTENT(IN) :: do_hfx, do_exx, do_gw, do_tddfpt, do_active_space, &
879 do_linear_response, do_debug_fdiff, do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
880 do_wfc_low_scaling_kpoints, do_xtb_tblite, do_admm, do_dftb_scc_high_l
881 CHARACTER(LEN=default_string_length) :: reason
882
883 reason = ""
884 mark_used(do_debug_fdiff)
885 mark_used(do_xtb_tblite)
886
887 SELECT CASE (method_id)
888 CASE (do_method_dftb)
889 IF (do_dftb_scc_high_l) reason = "SCC-DFTB with d orbitals"
890 CASE (do_method_lrigpw)
891 reason = "LRIGPW"
892 CASE (do_method_rigpw)
893 reason = "RIGPW"
894 CASE (do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
895 do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_pnnl)
896 reason = "semiempirical methods"
897 CASE DEFAULT
898 reason = ""
899 END SELECT
900
901 IF (len_trim(reason) > 0) RETURN
902 IF ((do_hfx .OR. do_exx) .AND. do_admm) THEN
903 reason = "HFX/HF with ADMM"
904 ELSE IF (do_bse) THEN
905 reason = "BSE"
906 ELSE IF (do_gw) THEN
907 reason = "GW"
908 ELSE IF (do_tddfpt) THEN
909 reason = "TDDFPT/TDDFT"
910 ELSE IF (do_active_space) THEN
911 reason = "ACTIVE_SPACE"
912 ELSE IF (do_linear_response) THEN
913 reason = "LINEAR_RESPONSE/DFPT"
914 ELSE IF (do_mp2) THEN
915 reason = "MP2"
916 ELSE IF (do_rpa .AND. do_wfc_low_scaling_kpoints) THEN
917 reason = "LOW_SCALING RPA"
918 ELSE IF (do_wfc_low_scaling) THEN
919 reason = "LOW_SCALING WF_CORRELATION"
920 ELSE IF (do_rpa) THEN
921 reason = "RPA"
922 END IF
923
924 END FUNCTION unsupported_atomic_kpoint_symmetry_reason
925
926! **************************************************************************************************
927!> \brief Return whether the DFTB kind set contains d orbitals
928!> \param qs_kind_set ...
929!> \return has_high_l
930! **************************************************************************************************
931 FUNCTION dftb_kind_set_has_high_l(qs_kind_set) RESULT(has_high_l)
932 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
933 LOGICAL :: has_high_l
934
935 INTEGER :: ikind, lmax
936 LOGICAL :: any_defined, defined
937 TYPE(qs_dftb_atom_type), POINTER :: dftb_parameter
938
939 has_high_l = .true.
940 IF (.NOT. ASSOCIATED(qs_kind_set)) RETURN
941
942 any_defined = .false.
943 DO ikind = 1, SIZE(qs_kind_set)
944 NULLIFY (dftb_parameter)
945 CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_parameter)
946 IF (.NOT. ASSOCIATED(dftb_parameter)) cycle
947 defined = .false.
948 lmax = -1
949 CALL get_dftb_atom_param(dftb_parameter, defined=defined, lmax=lmax)
950 IF (.NOT. defined) cycle
951 any_defined = .true.
952 IF (lmax > 1) RETURN
953 END DO
954
955 IF (any_defined) has_high_l = .false.
956
957 END FUNCTION dftb_kind_set_has_high_l
958
959! **************************************************************************************************
960!> \brief Initialize the qs environment (subsys)
961!> \param qs_env ...
962!> \param para_env ...
963!> \param subsys ...
964!> \param cell ...
965!> \param cell_ref ...
966!> \param use_ref_cell ...
967!> \param subsys_section ...
968!> \param silent ...
969!> \param multip ...
970!> \param charge ...
971!> \author Creation (22.05.2000,MK)
972! **************************************************************************************************
973 SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell, subsys_section, &
974 silent, multip, charge)
975
976 TYPE(qs_environment_type), POINTER :: qs_env
977 TYPE(mp_para_env_type), POINTER :: para_env
978 TYPE(qs_subsys_type), POINTER :: subsys
979 TYPE(cell_type), POINTER :: cell, cell_ref
980 LOGICAL, INTENT(in) :: use_ref_cell
981 TYPE(section_vals_type), POINTER :: subsys_section
982 LOGICAL, INTENT(in), OPTIONAL :: silent
983 INTEGER, INTENT(IN), OPTIONAL :: multip, charge
984
985 CHARACTER(len=*), PARAMETER :: routinen = 'qs_init_subsys'
986
987 CHARACTER(len=2) :: element_symbol
988 INTEGER :: gfn_type, handle, ikind, ispin, iw, lmax_sphere, maxl, maxlgto, maxlgto_lri, &
989 maxlgto_nuc, maxlppl, maxlppnl, method_id, multiplicity, my_ival, n_ao, n_mo_add, natom, &
990 nelectron, ngauss, nkind, nlumo_dos, nlumo_molden, nlumo_required, output_unit, &
991 sort_basis, tnadd_method
992 INTEGER, DIMENSION(2) :: n_mo, nelectron_spin
993 INTEGER, DIMENSION(5) :: occ
994 INTEGER, DIMENSION(:), POINTER :: mo_index_range
995 LOGICAL :: all_potential_present, be_silent, cneo_potential_present, do_kpoints, do_ri_hfx, &
996 do_ri_mp2, do_ri_rpa, do_ri_sos_mp2, do_rpa_ri_exx, do_wfc_im_time, e1terms, &
997 has_unit_metric, lribas, mp2_present, orb_gradient, paw_atom
998 REAL(kind=dp) :: alpha, ccore, ewald_rcut, fxx, maxocc, &
999 rc, rcut, total_zeff_corr, &
1000 verlet_skin, zeff_correction
1001 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1002 TYPE(cp_logger_type), POINTER :: logger
1003 TYPE(dft_control_type), POINTER :: dft_control
1004 TYPE(dftb_control_type), POINTER :: dftb_control
1005 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
1006 TYPE(ewald_environment_type), POINTER :: ewald_env
1007 TYPE(ewald_pw_type), POINTER :: ewald_pw
1008 TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env
1009 TYPE(gapw_control_type), POINTER :: gapw_control
1010 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, &
1011 rhoin_basis, ri_aux_basis_set, &
1012 ri_hfx_basis, ri_xas_basis, &
1013 tmp_basis_set
1014 TYPE(harris_type), POINTER :: harris_env
1015 TYPE(local_rho_type), POINTER :: local_rho_set
1016 TYPE(lri_environment_type), POINTER :: lri_env
1017 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
1018 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
1019 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
1020 TYPE(mp2_type), POINTER :: mp2_env
1021 TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole
1022 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1023 TYPE(pw_env_type), POINTER :: pw_env
1024 TYPE(qs_control_type), POINTER :: qs_control
1025 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
1026 POINTER :: dftb_potential
1027 TYPE(qs_dispersion_type), POINTER :: dispersion_env
1028 TYPE(qs_energy_type), POINTER :: energy
1029 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
1030 TYPE(qs_gcp_type), POINTER :: gcp_env
1031 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1032 TYPE(qs_kind_type), POINTER :: qs_kind
1033 TYPE(qs_ks_env_type), POINTER :: ks_env
1034 TYPE(qs_wf_history_type), POINTER :: wf_history
1035 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
1036 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
1037 TYPE(scf_control_type), POINTER :: scf_control
1038 TYPE(se_taper_type), POINTER :: se_taper
1039 TYPE(section_vals_type), POINTER :: dft_section, et_coupling_section, et_ddapc_section, &
1040 ewald_section, harris_section, lri_section, mp2_section, nl_section, poisson_section, &
1041 pp_section, print_section, qs_section, rixs_section, se_section, tddfpt_section, &
1042 xc_section
1043 TYPE(semi_empirical_control_type), POINTER :: se_control
1044 TYPE(semi_empirical_si_type), POINTER :: se_store_int_env
1045 TYPE(xtb_control_type), POINTER :: xtb_control
1046
1047 CALL timeset(routinen, handle)
1048 NULLIFY (logger)
1049 logger => cp_get_default_logger()
1050 output_unit = cp_logger_get_default_io_unit(logger)
1051
1052 be_silent = .false.
1053 IF (PRESENT(silent)) be_silent = silent
1054
1055 CALL cite_reference(cp2kqs2020)
1056
1057 ! Initialise the Quickstep environment
1058 NULLIFY (mos, se_taper)
1059 NULLIFY (dft_control)
1060 NULLIFY (energy)
1061 NULLIFY (force)
1062 NULLIFY (local_molecules)
1063 NULLIFY (local_particles)
1064 NULLIFY (scf_control)
1065 NULLIFY (dft_section)
1066 NULLIFY (et_coupling_section)
1067 NULLIFY (ks_env)
1068 NULLIFY (mos_last_converged)
1069 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
1070 qs_section => section_vals_get_subs_vals(dft_section, "QS")
1071 et_coupling_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%ET_COUPLING")
1072 ! reimplemented TDDFPT
1073 tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
1074 rixs_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%RIXS")
1075
1076 CALL qs_subsys_get(subsys, particle_set=particle_set, &
1077 qs_kind_set=qs_kind_set, &
1078 atomic_kind_set=atomic_kind_set, &
1079 molecule_set=molecule_set, &
1080 molecule_kind_set=molecule_kind_set)
1081
1082 ! Read the input section with the DFT control parameters
1083 CALL read_dft_control(dft_control, dft_section, cell)
1084
1085 ! Set periodicity flag
1086 dft_control%qs_control%periodicity = sum(cell%perd)
1087
1088 ! Read the input section with the Quickstep control parameters
1089 CALL read_qs_section(dft_control%qs_control, qs_section, cell)
1090
1091 ! Print the Quickstep program banner (copyright and version number)
1092 IF (.NOT. be_silent) THEN
1093 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PROGRAM_BANNER", extension=".Log")
1094 CALL section_vals_val_get(qs_section, "METHOD", i_val=method_id)
1095 SELECT CASE (method_id)
1096 CASE DEFAULT
1097 CALL qs_header(iw)
1098 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
1099 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1100 CALL se_header(iw)
1101 CASE (do_method_dftb)
1102 CALL dftb_header(iw)
1103 CASE (do_method_xtb)
1104 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1105 CALL tblite_header(iw, dft_control%qs_control%xtb_control%tblite_method)
1106 ELSE
1107 gfn_type = dft_control%qs_control%xtb_control%gfn_type
1108 CALL xtb_header(iw, gfn_type)
1109 END IF
1110 END SELECT
1111 CALL cp_print_key_finished_output(iw, logger, dft_section, &
1112 "PRINT%PROGRAM_BANNER")
1113 END IF
1114
1115 IF (dft_control%do_sccs .AND. dft_control%qs_control%gapw) THEN
1116 cpabort("SCCS is not yet implemented with GAPW")
1117 END IF
1118 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
1119 IF (do_kpoints) THEN
1120 IF (dft_control%nspins == 2 .AND. dft_control%qs_control%xtb .AND. &
1121 .NOT. dft_control%qs_control%xtb_control%do_tblite .AND. &
1122 dft_control%qs_control%xtb_control%gfn_type == gfn1xtb .AND. &
1123 dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite .AND. &
1124 .NOT. dft_control%qs_control%xtb_control%tblite_mixer_damping_explicit) THEN
1125 CALL cp_warn(__location__, &
1126 "Reducing XTB/TBLITE_MIXER/DAMPING to 0.25 for CP2K-internal GFN1-xTB "// &
1127 "UKS k-point calculations with SCC_MIXER TBLITE. Set XTB/TBLITE_MIXER/DAMPING "// &
1128 "explicitly to override this conservative fallback.")
1129 dft_control%qs_control%xtb_control%tblite_mixer_damping = 0.25_dp
1130 END IF
1131 ! reset some of the settings for wfn extrapolation for kpoints
1132 SELECT CASE (dft_control%qs_control%wf_interpolation_method_nr)
1133 CASE (wfi_linear_wf_method_nr, wfi_linear_ps_method_nr)
1134 CALL cp_warn(__location__, "Linear WFN-based extrapolation methods are not "// &
1135 "implemented for k-points. Switching to USE_PREV_WF.")
1136 dft_control%qs_control%wf_interpolation_method_nr = wfi_use_prev_wf_method_nr
1137 END SELECT
1138 END IF
1139
1140 ! Check if any kind of electron transfer calculation has to be performed
1141 CALL section_vals_val_get(et_coupling_section, "TYPE_OF_CONSTRAINT", i_val=my_ival)
1142 dft_control%qs_control%et_coupling_calc = .false.
1143 IF (my_ival == do_et_ddapc) THEN
1144 et_ddapc_section => section_vals_get_subs_vals(et_coupling_section, "DDAPC_RESTRAINT_A")
1145 dft_control%qs_control%et_coupling_calc = .true.
1146 dft_control%qs_control%ddapc_restraint = .true.
1147 CALL read_ddapc_section(dft_control%qs_control, ddapc_restraint_section=et_ddapc_section)
1148 END IF
1149
1150 CALL read_mgrid_section(dft_control%qs_control, dft_section)
1151
1152 ! Reimplemented TDDFPT
1153 CALL read_tddfpt2_control(dft_control%tddfpt2_control, tddfpt_section, dft_control%qs_control)
1154
1155 ! RIXS
1156 CALL section_vals_get(rixs_section, explicit=qs_env%do_rixs)
1157 IF (qs_env%do_rixs) THEN
1158 CALL read_rixs_control(dft_control%rixs_control, rixs_section, dft_control%qs_control)
1159 END IF
1160
1161 ! Create relativistic control section
1162 block
1163 TYPE(rel_control_type), POINTER :: rel_control
1164 ALLOCATE (rel_control)
1165 CALL rel_c_create(rel_control)
1166 CALL rel_c_read_parameters(rel_control, dft_section)
1167 CALL set_qs_env(qs_env, rel_control=rel_control)
1168 END block
1169
1170 ! Read DFTB parameter files
1171 IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1172 NULLIFY (ewald_env, ewald_pw, dftb_potential)
1173 dftb_control => dft_control%qs_control%dftb_control
1174 CALL qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, &
1175 subsys_section=subsys_section, para_env=para_env)
1176 CALL set_qs_env(qs_env, dftb_potential=dftb_potential)
1177 ! check for Ewald
1178 IF (dftb_control%do_ewald) THEN
1179 ALLOCATE (ewald_env)
1180 CALL ewald_env_create(ewald_env, para_env)
1181 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1182 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1183 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1184 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
1185 CALL get_qs_kind_set(qs_kind_set, basis_rcut=ewald_rcut)
1186 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
1187 cell_periodic=cell%perd)
1188 ALLOCATE (ewald_pw)
1189 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
1190 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
1191 END IF
1192 ELSEIF (dft_control%qs_control%method_id == do_method_xtb) THEN
1193 ! Read xTB parameter file
1194 xtb_control => dft_control%qs_control%xtb_control
1195 CALL get_qs_env(qs_env, nkind=nkind)
1196 IF (xtb_control%do_tblite) THEN
1197 ! put geometry to tblite
1198 CALL tb_init_geometry(qs_env, qs_env%tb_tblite)
1199 ! select tblite method
1200 CALL tb_set_calculator(qs_env%tb_tblite, xtb_control%tblite_method, &
1201 xtb_control%tblite_accuracy, xtb_control%tblite_param_file)
1202 !set up wave function
1203 CALL tb_init_wf(qs_env%tb_tblite, dft_control)
1204 !get basis set
1205 DO ikind = 1, nkind
1206 qs_kind => qs_kind_set(ikind)
1207 ! Setup proper xTB parameters
1208 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
1209 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
1210 ! Set default parameters
1211 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
1212
1213 NULLIFY (tmp_basis_set)
1214 CALL tb_get_basis(qs_env%tb_tblite, tmp_basis_set, element_symbol, qs_kind%xtb_parameter, occ)
1215 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
1216 CALL set_xtb_atom_param(qs_kind%xtb_parameter, occupation=occ)
1217
1218 !setting the potential for the computation
1219 zeff_correction = 0.0_dp
1220 CALL init_potential(qs_kind%all_potential, itype="BARE", &
1221 zeff=real(sum(occ), dp), zeff_correction=zeff_correction)
1222 END DO
1223 ELSE
1224 NULLIFY (ewald_env, ewald_pw)
1225 DO ikind = 1, nkind
1226 qs_kind => qs_kind_set(ikind)
1227 ! Setup proper xTB parameters
1228 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
1229 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
1230 ! Set default parameters
1231 gfn_type = dft_control%qs_control%xtb_control%gfn_type
1232 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
1233 CALL xtb_parameters_init(qs_kind%xtb_parameter, gfn_type, element_symbol, &
1234 xtb_control%parameter_file_path, xtb_control%parameter_file_name, &
1235 para_env)
1236 ! set dependent parameters
1237 CALL xtb_parameters_set(qs_kind%xtb_parameter)
1238 ! Generate basis set
1239 NULLIFY (tmp_basis_set)
1240 IF (qs_kind%xtb_parameter%z == 1) THEN
1241 ! special case hydrogen
1242 ngauss = xtb_control%h_sto_ng
1243 ELSE
1244 ngauss = xtb_control%sto_ng
1245 END IF
1246 IF (qs_kind%xtb_parameter%defined) THEN
1247 CALL init_xtb_basis(qs_kind%xtb_parameter, tmp_basis_set, ngauss)
1248 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
1249 ELSE
1250 CALL set_qs_kind(qs_kind, ghost=.true.)
1251 IF (ASSOCIATED(qs_kind%all_potential)) THEN
1252 DEALLOCATE (qs_kind%all_potential%elec_conf)
1253 DEALLOCATE (qs_kind%all_potential)
1254 END IF
1255 END IF
1256 ! potential
1257 IF (qs_kind%xtb_parameter%defined) THEN
1258 zeff_correction = 0.0_dp
1259 CALL init_potential(qs_kind%all_potential, itype="BARE", &
1260 zeff=qs_kind%xtb_parameter%zeff, zeff_correction=zeff_correction)
1261 CALL get_potential(qs_kind%all_potential, alpha_core_charge=alpha)
1262 ccore = qs_kind%xtb_parameter%zeff*sqrt((alpha/pi)**3)
1263 CALL set_potential(qs_kind%all_potential, ccore_charge=ccore)
1264 qs_kind%xtb_parameter%zeff = qs_kind%xtb_parameter%zeff - zeff_correction
1265 END IF
1266 END DO
1267 !
1268 ! set repulsive potential range
1269 !
1270 ALLOCATE (xtb_control%rcpair(nkind, nkind))
1271 CALL xtb_pp_radius(qs_kind_set, xtb_control%rcpair, xtb_control%eps_pair, xtb_control%kf)
1272 ! check for Ewald
1273 IF (xtb_control%do_ewald) THEN
1274 ALLOCATE (ewald_env)
1275 CALL ewald_env_create(ewald_env, para_env)
1276 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1277 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1278 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1279 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
1280 IF (gfn_type == 0) THEN
1281 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
1282 silent=silent, pset="EEQ", cell_periodic=cell%perd)
1283 ELSE
1284 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
1285 silent=silent, cell_periodic=cell%perd)
1286 END IF
1287 ALLOCATE (ewald_pw)
1288 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
1289 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
1290 END IF
1291 END IF
1292 END IF
1293 ! lri or ri env initialization
1294 lri_section => section_vals_get_subs_vals(qs_section, "LRIGPW")
1295 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1296 dft_control%qs_control%lri_optbas .OR. &
1297 dft_control%qs_control%method_id == do_method_rigpw) THEN
1298 CALL lri_env_init(lri_env, lri_section)
1299 CALL set_qs_env(qs_env, lri_env=lri_env)
1300 END IF
1301
1302 ! Check basis and fill in missing parts
1303 CALL check_qs_kind_set(qs_kind_set, dft_control, subsys_section=subsys_section)
1304
1305 ! Check that no all-electron potential is present if GPW or GAPW_XC
1306 CALL get_qs_kind_set(qs_kind_set, all_potential_present=all_potential_present)
1307 IF ((dft_control%qs_control%method_id == do_method_gpw) .OR. &
1308 (dft_control%qs_control%method_id == do_method_gapw_xc) .OR. &
1309 (dft_control%qs_control%method_id == do_method_ofgpw)) THEN
1310 IF (all_potential_present) THEN
1311 cpabort("All-electron calculations with GPW, GAPW_XC, and OFGPW are not implemented")
1312 END IF
1313 END IF
1314
1315 ! Check that no cneo potential is present if not GAPW
1316 CALL get_qs_kind_set(qs_kind_set, cneo_potential_present=cneo_potential_present)
1317 IF (cneo_potential_present .AND. &
1318 dft_control%qs_control%method_id /= do_method_gapw) THEN
1319 cpabort("CNEO calculations require GAPW method")
1320 END IF
1321
1322 ! DFT+U
1323 CALL get_qs_kind_set(qs_kind_set, dft_plus_u_atom_present=dft_control%dft_plus_u)
1324
1325 IF (dft_control%do_admm) THEN
1326 ! Check if ADMM basis is available
1327 CALL get_qs_env(qs_env, nkind=nkind)
1328 DO ikind = 1, nkind
1329 NULLIFY (aux_fit_basis)
1330 qs_kind => qs_kind_set(ikind)
1331 CALL get_qs_kind(qs_kind, basis_set=aux_fit_basis, basis_type="AUX_FIT")
1332 IF (.NOT. (ASSOCIATED(aux_fit_basis))) THEN
1333 ! AUX_FIT basis set is not available
1334 cpabort("AUX_FIT basis set is not defined. ")
1335 END IF
1336 END DO
1337 END IF
1338
1339 lribas = .false.
1340 e1terms = .false.
1341 IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1342 lribas = .true.
1343 CALL get_qs_env(qs_env, lri_env=lri_env)
1344 e1terms = lri_env%exact_1c_terms
1345 END IF
1346 IF (dft_control%qs_control%do_kg) THEN
1347 CALL section_vals_val_get(dft_section, "KG_METHOD%TNADD_METHOD", i_val=tnadd_method)
1348 IF (tnadd_method == kg_tnadd_embed_ri) lribas = .true.
1349 END IF
1350 IF (lribas) THEN
1351 ! Check if LRI_AUX basis is available, auto-generate if needed
1352 CALL get_qs_env(qs_env, nkind=nkind)
1353 DO ikind = 1, nkind
1354 NULLIFY (lri_aux_basis)
1355 qs_kind => qs_kind_set(ikind)
1356 CALL get_qs_kind(qs_kind, basis_set=lri_aux_basis, basis_type="LRI_AUX")
1357 IF (.NOT. (ASSOCIATED(lri_aux_basis))) THEN
1358 ! LRI_AUX basis set is not yet loaded
1359 CALL cp_warn(__location__, "Automatic Generation of LRI_AUX basis. "// &
1360 "This is experimental code.")
1361 ! Generate a default basis
1362 CALL create_lri_aux_basis_set(lri_aux_basis, qs_kind, dft_control%auto_basis_lri_aux, e1terms)
1363 CALL add_basis_set_to_container(qs_kind%basis_sets, lri_aux_basis, "LRI_AUX")
1364 END IF
1365 END DO
1366 END IF
1367
1368 CALL section_vals_val_get(qs_env%input, "DFT%XC%HF%RI%_SECTION_PARAMETERS_", l_val=do_ri_hfx)
1369 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF%RI%_SECTION_PARAMETERS_", &
1370 l_val=do_rpa_ri_exx)
1371 IF (do_ri_hfx .OR. do_rpa_ri_exx) THEN
1372 CALL get_qs_env(qs_env, nkind=nkind)
1373 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
1374 DO ikind = 1, nkind
1375 NULLIFY (ri_hfx_basis)
1376 qs_kind => qs_kind_set(ikind)
1377 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_hfx_basis, &
1378 basis_type="RI_HFX")
1379 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
1380 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1381 IF (dft_control%do_admm) THEN
1382 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
1383 basis_type="AUX_FIT", basis_sort=sort_basis)
1384 ELSE
1385 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
1386 basis_sort=sort_basis)
1387 END IF
1388 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HFX")
1389 END IF
1390 END DO
1391 END IF
1392
1393 IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1394 ! Check if RI_HXC basis is available, auto-generate if needed
1395 CALL get_qs_env(qs_env, nkind=nkind)
1396 DO ikind = 1, nkind
1397 NULLIFY (ri_hfx_basis)
1398 qs_kind => qs_kind_set(ikind)
1399 CALL get_qs_kind(qs_kind, basis_set=ri_hfx_basis, basis_type="RI_HXC")
1400 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
1401 ! Generate a default basis
1402 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hxc)
1403 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HXC")
1404 END IF
1405 END DO
1406 END IF
1407
1408 ! Harris method
1409 NULLIFY (harris_env)
1410 CALL section_vals_val_get(dft_section, "HARRIS_METHOD%_SECTION_PARAMETERS_", &
1411 l_val=qs_env%harris_method)
1412 harris_section => section_vals_get_subs_vals(dft_section, "HARRIS_METHOD")
1413 CALL harris_env_create(qs_env, harris_env, harris_section)
1414 CALL set_qs_env(qs_env, harris_env=harris_env)
1415 !
1416 IF (qs_env%harris_method) THEN
1417 CALL get_qs_env(qs_env, nkind=nkind)
1418 ! Check if RI_HXC basis is available, auto-generate if needed
1419 DO ikind = 1, nkind
1420 NULLIFY (tmp_basis_set)
1421 qs_kind => qs_kind_set(ikind)
1422 CALL get_qs_kind(qs_kind, basis_set=rhoin_basis, basis_type="RHOIN")
1423 IF (.NOT. (ASSOCIATED(rhoin_basis))) THEN
1424 ! Generate a default basis
1425 CALL create_ri_aux_basis_set(tmp_basis_set, qs_kind, dft_control%auto_basis_ri_hxc)
1426 IF (qs_env%harris_env%density_source == hden_atomic) THEN
1427 CALL create_primitive_basis_set(tmp_basis_set, rhoin_basis, lmax=0)
1428 CALL deallocate_gto_basis_set(tmp_basis_set)
1429 ELSE
1430 rhoin_basis => tmp_basis_set
1431 END IF
1432 CALL add_basis_set_to_container(qs_kind%basis_sets, rhoin_basis, "RHOIN")
1433 END IF
1434 END DO
1435 END IF
1436
1437 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
1438 CALL section_vals_get(mp2_section, explicit=mp2_present)
1439 IF (mp2_present) THEN
1440
1441 ! basis should be sorted for imaginary time RPA/GW
1442 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
1443 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
1444 l_val=do_wfc_im_time)
1445
1446 IF (do_wfc_im_time .AND. sort_basis /= basis_sort_zet) THEN
1447 CALL cp_warn(__location__, &
1448 "Low-scaling RPA requires SORT_BASIS EXP keyword (in DFT input section) for good performance")
1449 END IF
1450
1451 ! Check if RI_AUX basis (for MP2/RPA) is given, auto-generate if not
1452 CALL mp2_env_create(qs_env%mp2_env)
1453 CALL get_qs_env(qs_env, mp2_env=mp2_env, nkind=nkind)
1454 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", l_val=do_ri_mp2)
1455 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", l_val=do_ri_sos_mp2)
1456 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", l_val=do_ri_rpa)
1457 IF (do_ri_mp2 .OR. do_ri_sos_mp2 .OR. do_ri_rpa) THEN
1458 DO ikind = 1, nkind
1459 NULLIFY (ri_aux_basis_set)
1460 qs_kind => qs_kind_set(ikind)
1461 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_aux_basis_set, &
1462 basis_type="RI_AUX")
1463 IF (.NOT. (ASSOCIATED(ri_aux_basis_set))) THEN
1464 ! RI_AUX basis set is not yet loaded
1465 ! Generate a default basis
1466 CALL create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, dft_control%auto_basis_ri_aux, basis_sort=sort_basis)
1467 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_aux_basis_set, "RI_AUX")
1468 ! Add a flag, which allows to check if the basis was generated
1469 ! when applying ERI_METHOD OS to mp2, ri-rpa, gw etc
1470 qs_env%mp2_env%ri_aux_auto_generated = .true.
1471 END IF
1472 END DO
1473 END IF
1474
1475 END IF
1476
1477 IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1478 ! Check if RI_XAS basis is given, auto-generate if not
1479 CALL get_qs_env(qs_env, nkind=nkind)
1480 DO ikind = 1, nkind
1481 NULLIFY (ri_xas_basis)
1482 qs_kind => qs_kind_set(ikind)
1483 CALL get_qs_kind(qs_kind, basis_set=ri_xas_basis, basis_type="RI_XAS")
1484 IF (.NOT. ASSOCIATED(ri_xas_basis)) THEN
1485 ! Generate a default basis
1486 CALL create_ri_aux_basis_set(ri_xas_basis, qs_kind, dft_control%auto_basis_ri_xas)
1487 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_xas_basis, "RI_XAS")
1488 END IF
1489 END DO
1490 END IF
1491
1492 ! Initialize the spherical harmonics and the orbital transformation matrices
1493 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto, maxlppl=maxlppl, maxlppnl=maxlppnl)
1494
1495 ! CNEO nuclear basis contributes to GAPW rho0
1496 IF (cneo_potential_present) THEN
1497 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_nuc, basis_type="NUC")
1498 maxlgto = max(maxlgto, maxlgto_nuc)
1499 END IF
1500 lmax_sphere = dft_control%qs_control%gapw_control%lmax_sphere
1501 IF (lmax_sphere < 0) THEN
1502 lmax_sphere = 2*maxlgto
1503 dft_control%qs_control%gapw_control%lmax_sphere = lmax_sphere
1504 END IF
1505 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
1506 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="LRI_AUX")
1507 !take maxlgto from lri basis if larger (usually)
1508 maxlgto = max(maxlgto, maxlgto_lri)
1509 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1510 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_HXC")
1511 maxlgto = max(maxlgto, maxlgto_lri)
1512 END IF
1513 IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1514 !done as a precaution
1515 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_XAS")
1516 maxlgto = max(maxlgto, maxlgto_lri)
1517 END IF
1518 maxl = max(2*maxlgto, maxlppl, maxlppnl, lmax_sphere) + 1
1519
1520 CALL init_orbital_pointers(maxl)
1521
1522 CALL init_spherical_harmonics(maxl, 0)
1523
1524 ! Initialise the qs_kind_set
1525 CALL init_qs_kind_set(qs_kind_set)
1526
1527 ! Initialise GAPW soft basis and projectors
1528 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1529 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1530 qs_control => dft_control%qs_control
1531 CALL init_gapw_basis_set(qs_kind_set, qs_control, qs_env%input)
1532 END IF
1533
1534 ! Initialise CNEO nuclear soft basis
1535 IF (cneo_potential_present) THEN
1536 CALL init_cneo_basis_set(qs_kind_set, qs_control)
1537 END IF
1538
1539 ! Initialize the pretabulation for the calculation of the
1540 ! incomplete Gamma function F_n(t) after McMurchie-Davidson
1541 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1542 maxl = max(3*maxlgto + 1, 0)
1543 CALL init_md_ftable(maxl)
1544
1545 ! Initialize the atomic interaction radii
1546 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1547 !
1548 IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1549 IF (.NOT. dft_control%qs_control%xtb_control%do_tblite) THEN
1550 ! cutoff radius
1551 CALL get_qs_env(qs_env, nkind=nkind)
1552 DO ikind = 1, nkind
1553 qs_kind => qs_kind_set(ikind)
1554 IF (qs_kind%xtb_parameter%defined) THEN
1555 CALL get_qs_kind(qs_kind, basis_set=tmp_basis_set)
1556 rcut = xtb_control%coulomb_sr_cut
1557 fxx = 2.0_dp*xtb_control%coulomb_sr_eps*qs_kind%xtb_parameter%eta**2
1558 fxx = 0.80_dp*(1.0_dp/fxx)**0.3333_dp
1559 rcut = min(rcut, xtb_control%coulomb_sr_cut)
1560 qs_kind%xtb_parameter%rcut = min(rcut, fxx)
1561 ELSE
1562 qs_kind%xtb_parameter%rcut = 0.0_dp
1563 END IF
1564 END DO
1565 END IF
1566 END IF
1567
1568 IF (.NOT. be_silent) THEN
1569 CALL write_pgf_orb_radii("orb", atomic_kind_set, qs_kind_set, subsys_section)
1570 CALL write_pgf_orb_radii("aux", atomic_kind_set, qs_kind_set, subsys_section)
1571 CALL write_pgf_orb_radii("lri", atomic_kind_set, qs_kind_set, subsys_section)
1572 CALL write_pgf_orb_radii("nuc", atomic_kind_set, qs_kind_set, subsys_section)
1573 CALL write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
1574 CALL write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1575 CALL write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1576 CALL write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
1577 END IF
1578
1579 ! Distribute molecules and atoms using the new data structures
1580 CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1581 particle_set=particle_set, &
1582 local_particles=local_particles, &
1583 molecule_kind_set=molecule_kind_set, &
1584 molecule_set=molecule_set, &
1585 local_molecules=local_molecules, &
1586 force_env_section=qs_env%input)
1587
1588 ! SCF parameters
1589 ALLOCATE (scf_control)
1590 ! set (non)-self consistency
1591 IF (dft_control%qs_control%dftb) THEN
1592 scf_control%non_selfconsistent = .NOT. dft_control%qs_control%dftb_control%self_consistent
1593 END IF
1594 IF (dft_control%qs_control%xtb) THEN
1595 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1596 scf_control%non_selfconsistent = .false.
1597 ELSE
1598 scf_control%non_selfconsistent = (dft_control%qs_control%xtb_control%gfn_type == 0)
1599 END IF
1600 END IF
1601 IF (qs_env%harris_method) THEN
1602 scf_control%non_selfconsistent = .true.
1603 END IF
1604 CALL scf_c_create(scf_control)
1605 CALL scf_c_read_parameters(scf_control, dft_section)
1606 IF (.NOT. dft_control%qs_control%do_ls_scf) THEN
1607 SELECT CASE (dft_control%qs_control%method_id)
1608 CASE (do_method_dftb)
1609 IF (dft_control%qs_control%dftb_control%tblite_scc_mixer == tblite_scc_mixer_tblite) &
1610 scf_control%max_scf = dft_control%qs_control%dftb_control%tblite_mixer_iterations
1611 CASE (do_method_xtb)
1612 IF (dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite) &
1613 scf_control%max_scf = dft_control%qs_control%xtb_control%tblite_mixer_iterations
1614 END SELECT
1615 END IF
1616
1617 ! Allocate the data structure for Quickstep energies
1618 CALL allocate_qs_energy(energy)
1619
1620 ! Check for orthogonal basis
1621 has_unit_metric = .false.
1622 IF (dft_control%qs_control%semi_empirical) THEN
1623 IF (dft_control%qs_control%se_control%orthogonal_basis) has_unit_metric = .true.
1624 END IF
1625 IF (dft_control%qs_control%dftb) THEN
1626 IF (dft_control%qs_control%dftb_control%orthogonal_basis) has_unit_metric = .true.
1627 END IF
1628 CALL set_qs_env(qs_env, has_unit_metric=has_unit_metric)
1629
1630 ! Activate the interpolation
1631 CALL wfi_create(wf_history, &
1632 interpolation_method_nr= &
1633 dft_control%qs_control%wf_interpolation_method_nr, &
1634 extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
1635 has_unit_metric=has_unit_metric)
1636
1637 ! Set the current Quickstep environment
1638 CALL set_qs_env(qs_env=qs_env, &
1639 scf_control=scf_control, &
1640 wf_history=wf_history)
1641
1642 CALL qs_subsys_set(subsys, &
1643 cell_ref=cell_ref, &
1644 use_ref_cell=use_ref_cell, &
1645 energy=energy, &
1646 force=force)
1647
1648 CALL get_qs_env(qs_env, ks_env=ks_env)
1649 CALL set_ks_env(ks_env, dft_control=dft_control)
1650
1651 CALL qs_subsys_set(subsys, local_molecules=local_molecules, &
1652 local_particles=local_particles, cell=cell)
1653
1654 CALL distribution_1d_release(local_particles)
1655 CALL distribution_1d_release(local_molecules)
1656 CALL wfi_release(wf_history)
1657
1658 CALL get_qs_env(qs_env=qs_env, &
1659 atomic_kind_set=atomic_kind_set, &
1660 dft_control=dft_control, &
1661 scf_control=scf_control)
1662
1663 ! Decide what conditions need mo_derivs
1664 ! right now, this only appears to be OT
1665 IF (dft_control%qs_control%do_ls_scf .OR. &
1666 dft_control%qs_control%do_almo_scf) THEN
1667 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1668 ELSE
1669 IF (scf_control%use_ot) THEN
1670 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.true.)
1671 ELSE
1672 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1673 END IF
1674 END IF
1675
1676 ! XXXXXXX this is backwards XXXXXXXX
1677 IF (dft_control%qs_control%xtb_control%do_tblite .AND. .NOT. scf_control%use_ot) THEN
1678 IF (.NOT. scf_control%smear%do_smear) THEN
1679 ! set tblite default smearing
1680 scf_control%smear%do_smear = .true.
1681 scf_control%smear%method = smear_fermi_dirac
1682 scf_control%smear%electronic_temperature = 300._dp/kelvin
1683 scf_control%smear%eps_fermi_dirac = 1.e-6_dp
1684 END IF
1685 END IF
1686 dft_control%smear = scf_control%smear%do_smear
1687
1688 ! Periodic efield needs equal occupation and orbital gradients
1689 IF (.NOT. (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb)) THEN
1690 IF (dft_control%apply_period_efield) THEN
1691 CALL get_qs_env(qs_env=qs_env, requires_mo_derivs=orb_gradient)
1692 IF (.NOT. orb_gradient) THEN
1693 CALL cp_abort(__location__, "Periodic Efield needs orbital gradient and direct optimization."// &
1694 " Use the OT optimization method.")
1695 END IF
1696 IF (dft_control%smear) THEN
1697 CALL cp_abort(__location__, "Periodic Efield needs equal occupation numbers."// &
1698 " Smearing option is not possible.")
1699 END IF
1700 END IF
1701 END IF
1702
1703 ! Initialize the GAPW local densities and potentials
1704 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1705 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1706 ! Allocate and initialize the set of atomic densities
1707 NULLIFY (rho_atom_set)
1708 gapw_control => dft_control%qs_control%gapw_control
1709 CALL init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
1710 CALL set_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
1711 IF (dft_control%qs_control%method_id /= do_method_gapw_xc) THEN
1712 CALL get_qs_env(qs_env=qs_env, local_rho_set=local_rho_set, natom=natom)
1713 ! Allocate and initialize the compensation density rho0
1714 CALL init_rho0(local_rho_set, qs_env, gapw_control)
1715 ! Allocate and Initialize the local coulomb term
1716 CALL init_coulomb_local(qs_env%hartree_local, natom)
1717 END IF
1718 ! NLCC
1719 CALL init_gapw_nlcc(qs_kind_set)
1720 ! Accurate XC integration
1721 IF (gapw_control%accurate_xcint) THEN
1722 cpassert(.NOT. ASSOCIATED(gapw_control%aw))
1723 CALL get_qs_env(qs_env, nkind=nkind)
1724 ALLOCATE (gapw_control%aw(nkind))
1725 alpha = gapw_control%aweights
1726 DO ikind = 1, nkind
1727 qs_kind => qs_kind_set(ikind)
1728 CALL get_qs_kind(qs_kind, hard_radius=rc, paw_atom=paw_atom)
1729 IF (paw_atom) THEN
1730 gapw_control%aw(ikind) = alpha*(1.2_dp/rc)**2
1731 ELSE
1732 gapw_control%aw(ikind) = 0.0_dp
1733 END IF
1734 END DO
1735 END IF
1736 ELSE IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1737 ! allocate local ri environment
1738 ! nothing to do here?
1739 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1740 ! allocate ri environment
1741 ! nothing to do here?
1742 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1743 NULLIFY (se_store_int_env, se_nddo_mpole, se_nonbond_env)
1744 natom = SIZE(particle_set)
1745 se_section => section_vals_get_subs_vals(qs_section, "SE")
1746 se_control => dft_control%qs_control%se_control
1747
1748 ! Make the cutoff radii choice a bit smarter
1749 CALL se_cutoff_compatible(se_control, se_section, cell, output_unit)
1750
1751 SELECT CASE (dft_control%qs_control%method_id)
1752 CASE DEFAULT
1753 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1754 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1755 ! Neighbor lists have to be MAX(interaction range, orbital range)
1756 ! set new kind radius
1757 CALL init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
1758 END SELECT
1759 ! Initialize to zero the max multipole to treat in the EWALD scheme..
1760 se_control%max_multipole = do_multipole_none
1761 ! check for Ewald
1762 IF (se_control%do_ewald .OR. se_control%do_ewald_gks) THEN
1763 ALLOCATE (ewald_env)
1764 CALL ewald_env_create(ewald_env, para_env)
1765 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1766 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1767 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1768 print_section => section_vals_get_subs_vals(qs_env%input, &
1769 "PRINT%GRID_INFORMATION")
1770 CALL read_ewald_section(ewald_env, ewald_section)
1771 ! Create ewald grids
1772 ALLOCATE (ewald_pw)
1773 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, &
1774 print_section=print_section)
1775 ! Initialize ewald grids
1776 CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
1777 ! Setup the nonbond environment (real space part of Ewald)
1778 CALL ewald_env_get(ewald_env, rcut=ewald_rcut)
1779 ! Setup the maximum level of multipoles to be treated in the periodic SE scheme
1780 IF (se_control%do_ewald) THEN
1781 CALL ewald_env_get(ewald_env, max_multipole=se_control%max_multipole)
1782 END IF
1783 CALL section_vals_val_get(se_section, "NEIGHBOR_LISTS%VERLET_SKIN", &
1784 r_val=verlet_skin)
1785 ALLOCATE (se_nonbond_env)
1786 CALL fist_nonbond_env_create(se_nonbond_env, atomic_kind_set, do_nonbonded=.true., &
1787 do_electrostatics=.true., verlet_skin=verlet_skin, ewald_rcut=ewald_rcut, &
1788 ei_scale14=0.0_dp, vdw_scale14=0.0_dp, shift_cutoff=.false.)
1789 ! Create and Setup NDDO multipole environment
1790 CALL nddo_mpole_setup(se_nddo_mpole, natom)
1791 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw, &
1792 se_nonbond_env=se_nonbond_env, se_nddo_mpole=se_nddo_mpole)
1793 ! Handle the residual integral part 1/R^3
1794 CALL semi_empirical_expns3_setup(qs_kind_set, se_control, &
1795 dft_control%qs_control%method_id)
1796 END IF
1797 ! Taper function
1798 CALL se_taper_create(se_taper, se_control%integral_screening, se_control%do_ewald, &
1799 se_control%taper_cou, se_control%range_cou, &
1800 se_control%taper_exc, se_control%range_exc, &
1801 se_control%taper_scr, se_control%range_scr, &
1802 se_control%taper_lrc, se_control%range_lrc)
1803 CALL set_qs_env(qs_env, se_taper=se_taper)
1804 ! Store integral environment
1805 CALL semi_empirical_si_create(se_store_int_env, se_section)
1806 CALL set_qs_env(qs_env, se_store_int_env=se_store_int_env)
1807 END IF
1808
1809 ! Initialize possible dispersion parameters
1810 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1811 dft_control%qs_control%method_id == do_method_gapw .OR. &
1812 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1813 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1814 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1815 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1816 ALLOCATE (dispersion_env)
1817 NULLIFY (xc_section)
1818 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1819 CALL qs_dispersion_env_set(dispersion_env, xc_section)
1820 IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
1821 NULLIFY (pp_section)
1822 pp_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%PAIR_POTENTIAL")
1823 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
1824 ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
1825 NULLIFY (nl_section)
1826 nl_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%NON_LOCAL")
1827 CALL qs_dispersion_nonloc_init(dispersion_env, para_env)
1828 END IF
1829 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1830 ELSE IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1831 ALLOCATE (dispersion_env)
1832 ! set general defaults
1833 dispersion_env%doabc = .false.
1834 dispersion_env%c9cnst = .false.
1835 dispersion_env%lrc = .false.
1836 dispersion_env%srb = .false.
1837 dispersion_env%verbose = .false.
1838 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1839 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1840 dispersion_env%d3_exclude_pair)
1841 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1842 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1843 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1844 IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3) THEN
1845 dispersion_env%type = xc_vdw_fun_pairpot
1846 dispersion_env%pp_type = vdw_pairpot_dftd3
1847 dispersion_env%eps_cn = dftb_control%epscn
1848 dispersion_env%s6 = dftb_control%sd3(1)
1849 dispersion_env%sr6 = dftb_control%sd3(2)
1850 dispersion_env%s8 = dftb_control%sd3(3)
1851 dispersion_env%domol = .false.
1852 dispersion_env%kgc8 = 0._dp
1853 dispersion_env%rc_disp = dftb_control%rcdisp
1854 dispersion_env%exp_pre = 0._dp
1855 dispersion_env%scaling = 0._dp
1856 dispersion_env%nd3_exclude_pair = 0
1857 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1858 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1859 ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3bj) THEN
1860 dispersion_env%type = xc_vdw_fun_pairpot
1861 dispersion_env%pp_type = vdw_pairpot_dftd3bj
1862 dispersion_env%eps_cn = dftb_control%epscn
1863 dispersion_env%s6 = dftb_control%sd3bj(1)
1864 dispersion_env%a1 = dftb_control%sd3bj(2)
1865 dispersion_env%s8 = dftb_control%sd3bj(3)
1866 dispersion_env%a2 = dftb_control%sd3bj(4)
1867 dispersion_env%domol = .false.
1868 dispersion_env%kgc8 = 0._dp
1869 dispersion_env%rc_disp = dftb_control%rcdisp
1870 dispersion_env%exp_pre = 0._dp
1871 dispersion_env%scaling = 0._dp
1872 dispersion_env%nd3_exclude_pair = 0
1873 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1874 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1875 ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d2) THEN
1876 dispersion_env%type = xc_vdw_fun_pairpot
1877 dispersion_env%pp_type = vdw_pairpot_dftd2
1878 dispersion_env%exp_pre = dftb_control%exp_pre
1879 dispersion_env%scaling = dftb_control%scaling
1880 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1881 dispersion_env%rc_disp = dftb_control%rcdisp
1882 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1883 ELSE
1884 dispersion_env%type = xc_vdw_fun_none
1885 END IF
1886 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1887 ELSE IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1888 IF (.NOT. (dft_control%qs_control%xtb_control%do_tblite)) THEN
1889 ALLOCATE (dispersion_env)
1890 ! set general defaults
1891 dispersion_env%doabc = .false.
1892 dispersion_env%c9cnst = .false.
1893 dispersion_env%lrc = .false.
1894 dispersion_env%srb = .false.
1895 dispersion_env%verbose = .false.
1896 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, &
1897 dispersion_env%r0ab, dispersion_env%rcov, &
1898 dispersion_env%r2r4, dispersion_env%cn, &
1899 dispersion_env%cnkind, dispersion_env%cnlist, &
1900 dispersion_env%d3_exclude_pair)
1901 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1902 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1903 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1904 dispersion_env%type = xc_vdw_fun_pairpot
1905 dispersion_env%eps_cn = xtb_control%epscn
1906 dispersion_env%s6 = xtb_control%s6
1907 dispersion_env%s8 = xtb_control%s8
1908 dispersion_env%a1 = xtb_control%a1
1909 dispersion_env%a2 = xtb_control%a2
1910 dispersion_env%domol = .false.
1911 dispersion_env%kgc8 = 0._dp
1912 dispersion_env%rc_disp = xtb_control%rcdisp
1913 dispersion_env%rc_d4 = xtb_control%rcdisp
1914 dispersion_env%exp_pre = 0._dp
1915 dispersion_env%scaling = 0._dp
1916 dispersion_env%nd3_exclude_pair = 0
1917 dispersion_env%parameter_file_name = xtb_control%dispersion_parameter_file
1918 !
1919 SELECT CASE (xtb_control%vdw_type)
1920 CASE (xtb_vdw_type_none, xtb_vdw_type_d3)
1921 dispersion_env%pp_type = vdw_pairpot_dftd3bj
1922 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1923 IF (xtb_control%vdw_type == xtb_vdw_type_none) dispersion_env%type = xc_vdw_fun_none
1924 CASE (xtb_vdw_type_d4)
1925 dispersion_env%pp_type = vdw_pairpot_dftd4
1926 dispersion_env%ref_functional = "none"
1927 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, &
1928 dispersion_env, para_env=para_env)
1929 dispersion_env%cnfun = 2
1930 CASE DEFAULT
1931 cpabort("vdw type")
1932 END SELECT
1933 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1934 END IF
1935 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1936 ALLOCATE (dispersion_env)
1937 ! set general defaults
1938 dispersion_env%doabc = .false.
1939 dispersion_env%c9cnst = .false.
1940 dispersion_env%lrc = .false.
1941 dispersion_env%srb = .false.
1942 dispersion_env%verbose = .false.
1943 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1944 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1945 dispersion_env%d3_exclude_pair)
1946 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1947 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1948 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1949 IF (se_control%dispersion) THEN
1950 dispersion_env%type = xc_vdw_fun_pairpot
1951 dispersion_env%pp_type = vdw_pairpot_dftd3
1952 dispersion_env%eps_cn = se_control%epscn
1953 dispersion_env%s6 = se_control%sd3(1)
1954 dispersion_env%sr6 = se_control%sd3(2)
1955 dispersion_env%s8 = se_control%sd3(3)
1956 dispersion_env%domol = .false.
1957 dispersion_env%kgc8 = 0._dp
1958 dispersion_env%rc_disp = se_control%rcdisp
1959 dispersion_env%exp_pre = 0._dp
1960 dispersion_env%scaling = 0._dp
1961 dispersion_env%nd3_exclude_pair = 0
1962 dispersion_env%parameter_file_name = se_control%dispersion_parameter_file
1963 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1964 ELSE
1965 dispersion_env%type = xc_vdw_fun_none
1966 END IF
1967 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1968 END IF
1969
1970 ! Initialize possible geomertical counterpoise correction potential
1971 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1972 dft_control%qs_control%method_id == do_method_gapw .OR. &
1973 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1974 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1975 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1976 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1977 ALLOCATE (gcp_env)
1978 NULLIFY (xc_section)
1979 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1980 CALL qs_gcp_env_set(gcp_env, xc_section)
1981 CALL qs_gcp_init(qs_env, gcp_env)
1982 CALL set_qs_env(qs_env, gcp_env=gcp_env)
1983 END IF
1984
1985 ! Allocate the MO data types
1986 CALL get_qs_kind_set(qs_kind_set, nsgf=n_ao, nelectron=nelectron)
1987
1988 ! The total number of electrons
1989 IF (PRESENT(charge)) THEN
1990 dft_control%charge = charge
1991 nelectron = nelectron - dft_control%charge
1992 ELSE
1993 nelectron = nelectron - dft_control%charge
1994 END IF
1995
1996 IF (dft_control%multiplicity == 0) THEN
1997 IF (modulo(nelectron, 2) == 0) THEN
1998 dft_control%multiplicity = 1
1999 ELSE
2000 dft_control%multiplicity = 2
2001 END IF
2002 END IF
2003
2004 multiplicity = dft_control%multiplicity
2005
2006 IF (PRESENT(multip)) THEN
2007 multiplicity = multip
2008 END IF
2009
2010 IF ((dft_control%nspins < 1) .OR. (dft_control%nspins > 2)) THEN
2011 cpabort("nspins should be 1 or 2 for the time being ...")
2012 END IF
2013
2014 IF ((modulo(nelectron, 2) /= 0) .AND. (dft_control%nspins == 1)) THEN
2015 IF (.NOT. dft_control%qs_control%ofgpw .AND. .NOT. dft_control%smear) THEN
2016 cpabort("Use the LSD option for an odd number of electrons")
2017 END IF
2018 END IF
2019
2020 ! The transition potential method to calculate XAS needs LSD
2021 IF (dft_control%do_xas_calculation) THEN
2022 IF (dft_control%nspins == 1) THEN
2023 cpabort("Use the LSD option for XAS with transition potential")
2024 END IF
2025 END IF
2026
2027 ! assigning the number of states per spin initial version, not yet very
2028 ! general. Should work for an even number of electrons and a single
2029 ! additional electron this set of options that requires full matrices,
2030 ! however, makes things a bit ugly right now.... we try to make a
2031 ! distinction between the number of electrons per spin and the number of
2032 ! MOs per spin this should allow the use of fractional occupations later on
2033 IF (dft_control%qs_control%ofgpw) THEN
2034
2035 IF (dft_control%nspins == 1) THEN
2036 maxocc = nelectron
2037 nelectron_spin(1) = nelectron
2038 nelectron_spin(2) = 0
2039 n_mo(1) = 1
2040 n_mo(2) = 0
2041 ELSE
2042 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
2043 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
2044 IF (nelectron_spin(1) < 0) THEN
2045 cpabort("LSD: too few electrons for this multiplicity")
2046 END IF
2047 maxocc = maxval(nelectron_spin)
2048 n_mo(1) = min(nelectron_spin(1), 1)
2049 n_mo(2) = min(nelectron_spin(2), 1)
2050 END IF
2051
2052 ELSE
2053
2054 IF (dft_control%nspins == 1) THEN
2055 maxocc = 2.0_dp
2056 nelectron_spin(1) = nelectron
2057 nelectron_spin(2) = 0
2058 IF (modulo(nelectron, 2) == 0) THEN
2059 n_mo(1) = nelectron/2
2060 ELSE
2061 n_mo(1) = int(nelectron/2._dp) + 1
2062 END IF
2063 n_mo(2) = 0
2064 ELSE
2065 maxocc = 1.0_dp
2066
2067 ! The simplist spin distribution is written here. Special cases will
2068 ! need additional user input
2069 IF (modulo(nelectron + multiplicity - 1, 2) /= 0) THEN
2070 cpabort("LSD: try to use a different multiplicity")
2071 END IF
2072
2073 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
2074 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
2075
2076 IF (nelectron_spin(2) < 0) THEN
2077 cpabort("LSD: too few electrons for this multiplicity")
2078 END IF
2079
2080 n_mo(1) = nelectron_spin(1)
2081 n_mo(2) = nelectron_spin(2)
2082
2083 END IF
2084
2085 END IF
2086
2087 ! Read the total_zeff_corr here [SGh]
2088 CALL get_qs_kind_set(qs_kind_set, total_zeff_corr=total_zeff_corr)
2089 ! store it in qs_env
2090 qs_env%total_zeff_corr = total_zeff_corr
2091
2092 ! Store the number of electrons once and for all
2093 CALL qs_subsys_set(subsys, &
2094 nelectron_total=nelectron, &
2095 nelectron_spin=nelectron_spin)
2096
2097 ! Ensure that all orbitals requested for printout are added even
2098 ! if the keyword ADDED_MOS was not specified or set properly
2099 mo_index_range => section_get_ivals(dft_section, "PRINT%MO%MO_INDEX_RANGE")
2100 cpassert(ASSOCIATED(mo_index_range))
2101 IF (all(mo_index_range > 0)) THEN
2102 IF (mo_index_range(1) > mo_index_range(2)) THEN
2103 CALL cp_abort(__location__, &
2104 "The upper orbital index ("// &
2105 trim(adjustl(cp_to_string(mo_index_range(2))))// &
2106 ") of the MO_INDEX_RANGE should be equal or larger "// &
2107 "than the lower orbital index ("// &
2108 trim(adjustl(cp_to_string(mo_index_range(1))))// &
2109 ") for printout.")
2110 END IF
2111 ! Adapt ADDED_MOS automatically if needed for printout
2112 IF (.NOT. scf_control%use_ot) THEN
2113 scf_control%added_mos(1) = min(max(scf_control%added_mos(1), &
2114 mo_index_range(2) - n_mo(1)), &
2115 n_ao - n_mo(1))
2116 IF (dft_control%nspins == 2) THEN
2117 scf_control%added_mos(2) = min(max(scf_control%added_mos(2), &
2118 mo_index_range(2) - n_mo(2)), &
2119 n_ao - n_mo(2))
2120 END IF
2121 END IF
2122 ELSE IF (mo_index_range(2) < 0) THEN
2123 IF (.NOT. scf_control%use_ot) THEN
2124 ! Add all available orbitals
2125 scf_control%added_mos(1) = n_ao - n_mo(1)
2126 IF (dft_control%nspins == 2) THEN
2127 ! Ensure the same number for the spin-down (beta) orbitals
2128 scf_control%added_mos(2) = n_ao - n_mo(2)
2129 END IF
2130 END IF
2131 END IF
2132
2133 nlumo_dos = section_get_ival(dft_section, "PRINT%DOS%NLUMO")
2134 nlumo_molden = section_get_ival(dft_section, "PRINT%MO_MOLDEN%NLUMO")
2135 nlumo_required = max(nlumo_dos, nlumo_molden)
2136 IF (nlumo_dos == -1 .OR. nlumo_molden == -1) nlumo_required = -1
2137 IF (.NOT. scf_control%use_ot .AND. nlumo_required /= 0) THEN
2138 IF (nlumo_required == -1) THEN
2139 IF (scf_control%added_mos(1) /= -1 .OR. &
2140 (dft_control%nspins == 2 .AND. scf_control%added_mos(2) /= -1)) THEN
2141 CALL cp_warn(__location__, &
2142 "NLUMO requested by DOS/PDOS/Molden exceeds SCF%ADDED_MOS. "// &
2143 "For diagonalization calculations, SCF%ADDED_MOS is "// &
2144 "increased to provide the requested unoccupied orbitals.")
2145 END IF
2146 scf_control%added_mos(1) = -1
2147 IF (dft_control%nspins == 2) scf_control%added_mos(2) = -1
2148 ELSE
2149 IF (scf_control%added_mos(1) >= 0 .AND. &
2150 nlumo_required > scf_control%added_mos(1)) THEN
2151 CALL cp_warn(__location__, &
2152 "NLUMO requested by DOS/PDOS/Molden exceeds SCF%ADDED_MOS. "// &
2153 "For diagonalization calculations, SCF%ADDED_MOS is "// &
2154 "increased to provide the requested unoccupied orbitals.")
2155 scf_control%added_mos(1) = nlumo_required
2156 END IF
2157 IF (dft_control%nspins == 2 .AND. scf_control%added_mos(2) > 0 .AND. &
2158 nlumo_required > scf_control%added_mos(2)) THEN
2159 scf_control%added_mos(2) = nlumo_required
2160 END IF
2161 END IF
2162 END IF
2163
2164 IF (dft_control%nspins == 2) THEN
2165 ! Check and set number of added (unoccupied) orbitals for beta spin
2166 IF (scf_control%added_mos(2) < 0) THEN
2167 n_mo_add = n_ao - n_mo(2) ! use all available MOs
2168 ELSE IF (scf_control%added_mos(2) > 0) THEN
2169 n_mo_add = scf_control%added_mos(2)
2170 ELSE
2171 n_mo_add = scf_control%added_mos(1)
2172 END IF
2173 IF (n_mo_add > n_ao - n_mo(2)) THEN
2174 cpwarn("More ADDED_MOs requested for beta spin than available.")
2175 END IF
2176 scf_control%added_mos(2) = min(n_mo_add, n_ao - n_mo(2))
2177 n_mo(2) = n_mo(2) + scf_control%added_mos(2)
2178 END IF
2179
2180 ! proceed alpha orbitals after the beta orbitals; this is essential to avoid
2181 ! reduction in the number of available unoccupied molecular orbitals.
2182 ! E.g. n_ao = 10, nelectrons = 10, multiplicity = 3 implies n_mo(1) = 6, n_mo(2) = 4;
2183 ! added_mos(1:2) = (6,undef) should increase the number of molecular orbitals as
2184 ! n_mo(1) = min(n_ao, n_mo(1) + added_mos(1)) = 10, n_mo(2) = 10.
2185 ! However, if we try to proceed alpha orbitals first, this leads us n_mo(1:2) = (10,8)
2186 ! due to the following assignment instruction above:
2187 ! IF (scf_control%added_mos(2) > 0) THEN ... ELSE; n_mo_add = scf_control%added_mos(1); END IF
2188 IF (dft_control%qs_control%xtb_control%do_tblite .AND. .NOT. scf_control%use_ot) THEN
2189 scf_control%added_mos(1) = n_ao - n_mo(1) ! tblite needs all MO's
2190 ELSE IF (scf_control%added_mos(1) < 0) THEN
2191 scf_control%added_mos(1) = n_ao - n_mo(1) ! use all available MOs
2192 ELSE IF (scf_control%added_mos(1) > n_ao - n_mo(1)) THEN
2193 CALL cp_warn(__location__, &
2194 "More added MOs requested than available. "// &
2195 "The full set of unoccupied MOs will be used. "// &
2196 "Use 'ADDED_MOS -1' to always use all available MOs "// &
2197 "and to get rid of this warning.")
2198 END IF
2199 scf_control%added_mos(1) = min(scf_control%added_mos(1), n_ao - n_mo(1))
2200 n_mo(1) = n_mo(1) + scf_control%added_mos(1)
2201
2202 IF (dft_control%nspins == 2) THEN
2203 IF (n_mo(2) > n_mo(1)) &
2204 CALL cp_warn(__location__, &
2205 "More beta than alpha MOs requested. "// &
2206 "The number of beta MOs will be reduced to the number alpha MOs.")
2207 n_mo(2) = min(n_mo(1), n_mo(2))
2208 cpassert(n_mo(1) >= nelectron_spin(1))
2209 cpassert(n_mo(2) >= nelectron_spin(2))
2210 END IF
2211
2212 ! kpoints
2213 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
2214 IF (do_kpoints .AND. dft_control%nspins == 2) THEN
2215 ! we need equal number of calculated states
2216 IF (n_mo(2) /= n_mo(1)) &
2217 CALL cp_warn(__location__, &
2218 "Kpoints: Different number of MOs requested. "// &
2219 "The number of beta MOs will be set to the number alpha MOs.")
2220 n_mo(2) = n_mo(1)
2221 cpassert(n_mo(1) >= nelectron_spin(1))
2222 cpassert(n_mo(2) >= nelectron_spin(2))
2223 END IF
2224
2225 ! Compatibility checks for smearing
2226 IF (scf_control%smear%do_smear) THEN
2227 IF (dft_control%qs_control%xtb_control%do_tblite .AND. scf_control%use_ot) THEN
2228 cpabort("CP2K/tblite with OT does not support smearing.")
2229 END IF
2230 IF (scf_control%added_mos(1) == 0) THEN
2231 cpabort("Extra MOs (ADDED_MOS) are required for smearing")
2232 END IF
2233 END IF
2234
2235 ! Some options require that all MOs are computed ...
2236 IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, &
2237 "PRINT%MO/CARTESIAN"), &
2238 cp_p_file) .OR. &
2239 (scf_control%level_shift /= 0.0_dp) .OR. &
2240 (scf_control%diagonalization%eps_jacobi /= 0.0_dp) .OR. &
2241 (dft_control%roks .AND. (.NOT. scf_control%use_ot))) THEN
2242 n_mo(:) = n_ao
2243 END IF
2244
2245 ! Compatibility checks for ROKS
2246 IF (dft_control%roks .AND. (.NOT. scf_control%use_ot)) THEN
2247 IF (scf_control%roks_scheme == general_roks) THEN
2248 cpwarn("General ROKS scheme is not yet tested!")
2249 END IF
2250 IF (scf_control%smear%do_smear) THEN
2251 CALL cp_abort(__location__, &
2252 "The options ROKS and SMEAR are not compatible. "// &
2253 "Try UKS instead of ROKS")
2254 END IF
2255 END IF
2256 IF (dft_control%low_spin_roks) THEN
2257 SELECT CASE (dft_control%qs_control%method_id)
2258 CASE DEFAULT
2259 CASE (do_method_xtb, do_method_dftb)
2260 CALL cp_abort(__location__, &
2261 "xTB/DFTB methods are not compatible with low spin ROKS.")
2262 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
2263 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
2264 CALL cp_abort(__location__, &
2265 "SE methods are not compatible with low spin ROKS.")
2266 END SELECT
2267 END IF
2268
2269 ! in principle the restricted calculation could be performed
2270 ! using just one set of MOs and special casing most of the code
2271 ! right now we'll just take care of what is effectively an additional constraint
2272 ! at as few places as possible, just duplicating the beta orbitals
2273 IF (dft_control%restricted .AND. (output_unit > 0)) THEN
2274 ! it is really not yet tested till the end ! Joost
2275 WRITE (output_unit, *) ""
2276 WRITE (output_unit, *) " **************************************"
2277 WRITE (output_unit, *) " restricted calculation cutting corners"
2278 WRITE (output_unit, *) " experimental feature, check code "
2279 WRITE (output_unit, *) " **************************************"
2280 END IF
2281
2282 ! no point in allocating these things here ?
2283 IF (dft_control%qs_control%do_ls_scf) THEN
2284 NULLIFY (mos)
2285 ELSE
2286 ALLOCATE (mos(dft_control%nspins))
2287 DO ispin = 1, dft_control%nspins
2288 CALL allocate_mo_set(mo_set=mos(ispin), &
2289 nao=n_ao, &
2290 nmo=n_mo(ispin), &
2291 nelectron=nelectron_spin(ispin), &
2292 n_el_f=real(nelectron_spin(ispin), dp), &
2293 maxocc=maxocc, &
2294 flexible_electron_count=dft_control%relax_multiplicity)
2295 END DO
2296 END IF
2297
2298 CALL set_qs_env(qs_env, mos=mos)
2299
2300 ! allocate mos when switch_surf_dip is triggered [SGh]
2301 IF (dft_control%switch_surf_dip) THEN
2302 ALLOCATE (mos_last_converged(dft_control%nspins))
2303 DO ispin = 1, dft_control%nspins
2304 CALL allocate_mo_set(mo_set=mos_last_converged(ispin), &
2305 nao=n_ao, &
2306 nmo=n_mo(ispin), &
2307 nelectron=nelectron_spin(ispin), &
2308 n_el_f=real(nelectron_spin(ispin), dp), &
2309 maxocc=maxocc, &
2310 flexible_electron_count=dft_control%relax_multiplicity)
2311 END DO
2312 CALL set_qs_env(qs_env, mos_last_converged=mos_last_converged)
2313 END IF
2314
2315 IF (.NOT. be_silent) THEN
2316 ! Print the DFT control parameters
2317 IF (PRESENT(multip)) THEN
2318 dft_control%multiplicity = multiplicity
2319 END IF
2320 CALL write_dft_control(dft_control, dft_section)
2321
2322 ! Print the vdW control parameters
2323 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
2324 dft_control%qs_control%method_id == do_method_gapw .OR. &
2325 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
2326 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
2327 dft_control%qs_control%method_id == do_method_rigpw .OR. &
2328 dft_control%qs_control%method_id == do_method_dftb .OR. &
2329 (dft_control%qs_control%method_id == do_method_xtb .AND. &
2330 (.NOT. dft_control%qs_control%xtb_control%do_tblite)) .OR. &
2331 dft_control%qs_control%method_id == do_method_ofgpw) THEN
2332 CALL get_qs_env(qs_env, dispersion_env=dispersion_env)
2333 CALL qs_write_dispersion(qs_env, dispersion_env)
2334 END IF
2335
2336 ! Print the Quickstep control parameters
2337 CALL write_qs_control(dft_control%qs_control, dft_section)
2338
2339 ! Print the ADMM control parameters
2340 IF (dft_control%do_admm) THEN
2341 CALL write_admm_control(dft_control%admm_control, dft_section)
2342 END IF
2343
2344 ! Print XES/XAS control parameters
2345 IF (dft_control%do_xas_calculation) THEN
2346 CALL cite_reference(iannuzzi2007)
2347 !CALL write_xas_control(dft_control%xas_control,dft_section)
2348 END IF
2349
2350 ! Print the unnormalized basis set information (input data)
2351 CALL write_gto_basis_sets(qs_kind_set, subsys_section)
2352
2353 ! Print the atomic kind set
2354 CALL write_qs_kind_set(qs_kind_set, subsys_section)
2355
2356 ! Print the molecule kind set
2357 CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
2358
2359 ! Print the total number of kinds, atoms, basis functions etc.
2360 CALL write_total_numbers(qs_kind_set, particle_set, qs_env%input)
2361
2362 ! Print the atomic coordinates
2363 CALL write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label="QUICKSTEP")
2364
2365 ! Print the interatomic distances
2366 CALL write_particle_distances(particle_set, cell, subsys_section)
2367
2368 ! Print the requested structure data
2369 CALL write_structure_data(particle_set, cell, subsys_section)
2370
2371 ! Print symmetry information
2372 CALL write_symmetry(particle_set, cell, subsys_section)
2373
2374 ! Print the SCF parameters
2375 IF ((.NOT. dft_control%qs_control%do_ls_scf) .AND. &
2376 (.NOT. dft_control%qs_control%do_almo_scf)) THEN
2377 CALL scf_c_write_parameters(scf_control, dft_section)
2378 END IF
2379 END IF
2380
2381 ! Sets up pw_env, qs_charges, mpools ...
2382 CALL qs_env_setup(qs_env)
2383
2384 ! Allocate and initialise rho0 soft on the global grid
2385 IF (dft_control%qs_control%method_id == do_method_gapw) THEN
2386 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole)
2387 CALL rho0_s_grid_create(pw_env, rho0_mpole)
2388 END IF
2389
2390 IF (output_unit > 0) CALL m_flush(output_unit)
2391 CALL timestop(handle)
2392
2393 END SUBROUTINE qs_init_subsys
2394
2395! **************************************************************************************************
2396!> \brief Write the total number of kinds, atoms, etc. to the logical unit
2397!> number lunit.
2398!> \param qs_kind_set ...
2399!> \param particle_set ...
2400!> \param force_env_section ...
2401!> \author Creation (06.10.2000)
2402! **************************************************************************************************
2403 SUBROUTINE write_total_numbers(qs_kind_set, particle_set, force_env_section)
2404
2405 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2406 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2407 TYPE(section_vals_type), POINTER :: force_env_section
2408
2409 INTEGER :: maxlgto, maxlppl, maxlppnl, natom, &
2410 natom_q, ncgf, nkind, nkind_q, npgf, &
2411 nset, nsgf, nshell, output_unit
2412 TYPE(cp_logger_type), POINTER :: logger
2413
2414 NULLIFY (logger)
2415 logger => cp_get_default_logger()
2416 output_unit = cp_print_key_unit_nr(logger, force_env_section, "PRINT%TOTAL_NUMBERS", &
2417 extension=".Log")
2418
2419 IF (output_unit > 0) THEN
2420 natom = SIZE(particle_set)
2421 nkind = SIZE(qs_kind_set)
2422
2423 CALL get_qs_kind_set(qs_kind_set, &
2424 maxlgto=maxlgto, &
2425 ncgf=ncgf, &
2426 npgf=npgf, &
2427 nset=nset, &
2428 nsgf=nsgf, &
2429 nshell=nshell, &
2430 maxlppl=maxlppl, &
2431 maxlppnl=maxlppnl)
2432
2433 WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
2434 "TOTAL NUMBERS AND MAXIMUM NUMBERS"
2435
2436 IF (nset + npgf + ncgf > 0) THEN
2437 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
2438 "Total number of", &
2439 "- Atomic kinds: ", nkind, &
2440 "- Atoms: ", natom, &
2441 "- Shell sets: ", nset, &
2442 "- Shells: ", nshell, &
2443 "- Primitive Cartesian functions: ", npgf, &
2444 "- Cartesian basis functions: ", ncgf, &
2445 "- Spherical basis functions: ", nsgf
2446 ELSE IF (nshell + nsgf > 0) THEN
2447 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
2448 "Total number of", &
2449 "- Atomic kinds: ", nkind, &
2450 "- Atoms: ", natom, &
2451 "- Shells: ", nshell, &
2452 "- Spherical basis functions: ", nsgf
2453 ELSE
2454 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
2455 "Total number of", &
2456 "- Atomic kinds: ", nkind, &
2457 "- Atoms: ", natom
2458 END IF
2459
2460 IF ((maxlppl > -1) .AND. (maxlppnl > -1)) THEN
2461 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
2462 "Maximum angular momentum of the", &
2463 "- Orbital basis functions: ", maxlgto, &
2464 "- Local part of the GTH pseudopotential: ", maxlppl, &
2465 "- Non-local part of the GTH pseudopotential: ", maxlppnl
2466 ELSEIF (maxlppl > -1) THEN
2467 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
2468 "Maximum angular momentum of the", &
2469 "- Orbital basis functions: ", maxlgto, &
2470 "- Local part of the GTH pseudopotential: ", maxlppl
2471 ELSE
2472 WRITE (unit=output_unit, fmt="(/,T3,A,T75,I6)") &
2473 "Maximum angular momentum of the orbital basis functions: ", maxlgto
2474 END IF
2475
2476 ! LRI_AUX BASIS
2477 CALL get_qs_kind_set(qs_kind_set, &
2478 maxlgto=maxlgto, &
2479 ncgf=ncgf, &
2480 npgf=npgf, &
2481 nset=nset, &
2482 nsgf=nsgf, &
2483 nshell=nshell, &
2484 basis_type="LRI_AUX")
2485 IF (nset + npgf + ncgf > 0) THEN
2486 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2487 "LRI_AUX Basis: ", &
2488 "Total number of", &
2489 "- Shell sets: ", nset, &
2490 "- Shells: ", nshell, &
2491 "- Primitive Cartesian functions: ", npgf, &
2492 "- Cartesian basis functions: ", ncgf, &
2493 "- Spherical basis functions: ", nsgf
2494 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2495 " Maximum angular momentum ", maxlgto
2496 END IF
2497
2498 ! RI_HXC BASIS
2499 CALL get_qs_kind_set(qs_kind_set, &
2500 maxlgto=maxlgto, &
2501 ncgf=ncgf, &
2502 npgf=npgf, &
2503 nset=nset, &
2504 nsgf=nsgf, &
2505 nshell=nshell, &
2506 basis_type="RI_HXC")
2507 IF (nset + npgf + ncgf > 0) THEN
2508 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2509 "RI_HXC Basis: ", &
2510 "Total number of", &
2511 "- Shell sets: ", nset, &
2512 "- Shells: ", nshell, &
2513 "- Primitive Cartesian functions: ", npgf, &
2514 "- Cartesian basis functions: ", ncgf, &
2515 "- Spherical basis functions: ", nsgf
2516 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2517 " Maximum angular momentum ", maxlgto
2518 END IF
2519
2520 ! AUX_FIT BASIS
2521 CALL get_qs_kind_set(qs_kind_set, &
2522 maxlgto=maxlgto, &
2523 ncgf=ncgf, &
2524 npgf=npgf, &
2525 nset=nset, &
2526 nsgf=nsgf, &
2527 nshell=nshell, &
2528 basis_type="AUX_FIT")
2529 IF (nset + npgf + ncgf > 0) THEN
2530 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2531 "AUX_FIT ADMM-Basis: ", &
2532 "Total number of", &
2533 "- Shell sets: ", nset, &
2534 "- Shells: ", nshell, &
2535 "- Primitive Cartesian functions: ", npgf, &
2536 "- Cartesian basis functions: ", ncgf, &
2537 "- Spherical basis functions: ", nsgf
2538 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2539 " Maximum angular momentum ", maxlgto
2540 END IF
2541
2542 ! NUCLEAR BASIS
2543 CALL get_qs_kind_set(qs_kind_set, &
2544 nkind_q=nkind_q, &
2545 natom_q=natom_q, &
2546 maxlgto=maxlgto, &
2547 ncgf=ncgf, &
2548 npgf=npgf, &
2549 nset=nset, &
2550 nsgf=nsgf, &
2551 nshell=nshell, &
2552 basis_type="NUC")
2553 IF (nset + npgf + ncgf > 0) THEN
2554 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2555 "Nuclear Basis: ", &
2556 "Total number of", &
2557 "- Quantum atomic kinds: ", nkind_q, &
2558 "- Quantum atoms: ", natom_q, &
2559 "- Shell sets: ", nset, &
2560 "- Shells: ", nshell, &
2561 "- Primitive Cartesian functions: ", npgf, &
2562 "- Cartesian basis functions: ", ncgf, &
2563 "- Spherical basis functions: ", nsgf
2564 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2565 " Maximum angular momentum ", maxlgto
2566 END IF
2567
2568 END IF
2569 CALL cp_print_key_finished_output(output_unit, logger, force_env_section, &
2570 "PRINT%TOTAL_NUMBERS")
2571
2572 END SUBROUTINE write_total_numbers
2573
2574END MODULE qs_environment
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:125
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
external_potential_types::get_potential
Definition external_potential_types.F:278
external_potential_types::init_potential
Definition external_potential_types.F:286
external_potential_types::set_potential
Definition external_potential_types.F:298
almo_scf_env_methods
almo_scf_env methods
Definition almo_scf_env_methods.F:14
almo_scf_env_methods::almo_scf_env_create
subroutine, public almo_scf_env_create(qs_env)
Creation and basic initialization of the almo environment.
Definition almo_scf_env_methods.F: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:770
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
auto_basis
Automatic generation of auxiliary basis sets of different kind.
Definition auto_basis.F:15
auto_basis::create_lri_aux_basis_set
subroutine, public create_lri_aux_basis_set(lri_aux_basis_set, qs_kind, basis_cntrl, exact_1c_terms, tda_kernel)
Create a LRI_AUX basis set using some heuristics.
Definition auto_basis.F:233
auto_basis::create_ri_aux_basis_set
subroutine, public create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, basis_cntrl, basis_type, basis_sort)
Create a RI_AUX basis set using some heuristics.
Definition auto_basis.F:57
basis_set_container_types
Definition basis_set_container_types.F:13
basis_set_container_types::add_basis_set_to_container
subroutine, public add_basis_set_to_container(container, basis_set, basis_set_type)
...
Definition basis_set_container_types.F:161
basis_set_types
Definition basis_set_types.F:15
basis_set_types::basis_sort_zet
integer, parameter, public basis_sort_zet
Definition basis_set_types.F:66
basis_set_types::deallocate_gto_basis_set
subroutine, public deallocate_gto_basis_set(gto_basis_set)
...
Definition basis_set_types.F:170
basis_set_types::create_primitive_basis_set
subroutine, public create_primitive_basis_set(basis_set, pbasis, lmax)
...
Definition basis_set_types.F: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:2773
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:809
cp_control_utils::read_qs_section
subroutine, public read_qs_section(qs_control, qs_section, cell)
...
Definition cp_control_utils.F:925
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:2035
cp_control_utils::read_dft_control
subroutine, public read_dft_control(dft_control, dft_section, cell)
...
Definition cp_control_utils.F:119
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:2545
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:2266
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:3024
cp_control_utils::read_mgrid_section
subroutine, public read_mgrid_section(qs_control, dft_section)
...
Definition cp_control_utils.F:834
cp_ddapc_types
contains information regarding the decoupling/recoupling method of Bloechl
Definition cp_ddapc_types.F:12
cp_ddapc_types::cp_ddapc_ewald_create
subroutine, public cp_ddapc_ewald_create(cp_ddapc_ewald, qmmm_decoupl, qm_cell, force_env_section, subsys_section, para_env)
...
Definition cp_ddapc_types.F:221
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1067
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
cp_subsys_types
types that represent a subsys, i.e. a part of the system
Definition cp_subsys_types.F:16
cp_symmetry
Work with symmetry.
Definition cp_symmetry.F:13
cp_symmetry::write_symmetry
subroutine, public write_symmetry(particle_set, cell, input_section)
Write symmetry information to output.
Definition cp_symmetry.F:61
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
distribution_1d_types::distribution_1d_release
subroutine, public distribution_1d_release(distribution_1d)
releases the given distribution_1d
Definition distribution_1d_types.F:149
distribution_methods
Distribution methods for atoms, particles, or molecules.
Definition distribution_methods.F:15
distribution_methods::distribute_molecules_1d
subroutine, public distribute_molecules_1d(atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, force_env_section, prev_molecule_kind_set, prev_local_molecules)
Distribute molecules and particles.
Definition distribution_methods.F:108
ec_env_types
Types needed for a for a Energy Correction.
Definition ec_env_types.F:14
ec_environment
Energy correction environment setup and handling.
Definition ec_environment.F:14
ec_environment::ec_write_input
subroutine, public ec_write_input(ec_env)
Print out the energy correction input section.
Definition ec_environment.F: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:211
external_potential_types
Definition of the atomic potential types.
Definition external_potential_types.F:14
fist_nonbond_env_types
Definition fist_nonbond_env_types.F:13
fist_nonbond_env_types::fist_nonbond_env_create
subroutine, public fist_nonbond_env_create(fist_nonbond_env, atomic_kind_set, potparm14, potparm, do_nonbonded, do_electrostatics, verlet_skin, ewald_rcut, ei_scale14, vdw_scale14, shift_cutoff)
allocates and intitializes a fist_nonbond_env
Definition fist_nonbond_env_types.F:331
gamma
Calculation of the incomplete Gamma function F_n(t) for multi-center integrals over Cartesian Gaussia...
Definition gamma.F:15
gamma::init_md_ftable
subroutine, public init_md_ftable(nmax)
Initialize a table of F_n(t) values in the range 0 <= t <= 12 with a stepsize of 0....
Definition gamma.F:540
global_types
Define type storing the global information of a run. Keep the amount of stored data small....
Definition global_types.F:21
hartree_local_methods
Definition hartree_local_methods.F:8
hartree_local_methods::init_coulomb_local
subroutine, public init_coulomb_local(hartree_local, natom)
...
Definition hartree_local_methods.F:72
header::dftb_header
subroutine, public dftb_header(iw)
...
Definition header.F:193
header::qs_header
subroutine, public qs_header(iw)
...
Definition header.F:310
header::se_header
subroutine, public se_header(iw)
...
Definition header.F:286
header::xtb_header
subroutine, public xtb_header(iw, gfn_type)
...
Definition header.F:217
header::tblite_header
subroutine, public tblite_header(iw, tb_type)
...
Definition header.F:252
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
hfx_types::hfx_create
subroutine, public hfx_create(x_data, para_env, hfx_section, atomic_kind_set, qs_kind_set, particle_set, dft_control, cell, orb_basis, ri_basis, nelectron_total, nkp_grid)
This routine allocates and initializes all types in hfx_data
Definition hfx_types.F:604
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:3025
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::smear_fermi_dirac
integer, parameter, public smear_fermi_dirac
Definition input_constants.F:923
input_constants::do_method_ofgpw
integer, parameter, public do_method_ofgpw
Definition input_constants.F:259
input_constants::xc_vdw_fun_none
integer, parameter, public xc_vdw_fun_none
Definition input_constants.F:615
input_constants::dispersion_d3
integer, parameter, public dispersion_d3
Definition input_constants.F:1233
input_constants::gfn1xtb
integer, parameter, public gfn1xtb
Definition input_constants.F:1371
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:259
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:259
input_constants::vdw_pairpot_dftd3
integer, parameter, public vdw_pairpot_dftd3
Definition input_constants.F:618
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:259
input_constants::wfi_linear_wf_method_nr
integer, parameter, public wfi_linear_wf_method_nr
Definition input_constants.F:246
input_constants::tddfpt_kernel_none
integer, parameter, public tddfpt_kernel_none
Definition input_constants.F:601
input_constants::linear_response_run
integer, parameter, public linear_response_run
Definition input_constants.F:127
input_constants::wfi_linear_ps_method_nr
integer, parameter, public wfi_linear_ps_method_nr
Definition input_constants.F:246
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:259
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:615
input_constants::vdw_pairpot_dftd4
integer, parameter, public vdw_pairpot_dftd4
Definition input_constants.F:618
input_constants::xtb_vdw_type_d3
integer, parameter, public xtb_vdw_type_d3
Definition input_constants.F:649
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1178
input_constants::dispersion_d3bj
integer, parameter, public dispersion_d3bj
Definition input_constants.F:1233
input_constants::debug_run
integer, parameter, public debug_run
Definition input_constants.F:127
input_constants::tblite_scc_mixer_tblite
integer, parameter, public tblite_scc_mixer_tblite
Definition input_constants.F:1377
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:259
input_constants::do_qmmm_swave
integer, parameter, public do_qmmm_swave
Definition input_constants.F:395
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:259
input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:259
input_constants::xtb_vdw_type_d4
integer, parameter, public xtb_vdw_type_d4
Definition input_constants.F:649
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:259
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:259
input_constants::rel_trans_atom
integer, parameter, public rel_trans_atom
Definition input_constants.F:633
input_constants::xtb_vdw_type_none
integer, parameter, public xtb_vdw_type_none
Definition input_constants.F:649
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:259
input_constants::do_method_dftb
integer, parameter, public do_method_dftb
Definition input_constants.F:259
input_constants::wfi_use_prev_wf_method_nr
integer, parameter, public wfi_use_prev_wf_method_nr
Definition input_constants.F:246
input_constants::do_qmmm_gauss
integer, parameter, public do_qmmm_gauss
Definition input_constants.F:395
input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:627
input_constants::general_roks
integer, parameter, public general_roks
Definition input_constants.F:809
input_constants::vdw_pairpot_dftd2
integer, parameter, public vdw_pairpot_dftd2
Definition input_constants.F:618
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:259
input_constants::dispersion_d2
integer, parameter, public dispersion_d2
Definition input_constants.F:1233
input_constants::do_method_xtb
integer, parameter, public do_method_xtb
Definition input_constants.F:259
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:259
input_constants::xc_vdw_fun_pairpot
integer, parameter, public xc_vdw_fun_pairpot
Definition input_constants.F:615
input_constants::do_et_ddapc
integer, parameter, public do_et_ddapc
Definition input_constants.F:45
input_constants::vdw_pairpot_dftd3bj
integer, parameter, public vdw_pairpot_dftd3bj
Definition input_constants.F:618
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition input_constants.F:259
input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:259
input_constants::hden_atomic
integer, parameter, public hden_atomic
Definition input_constants.F:1187
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_get_ivals
integer function, dimension(:), pointer, public section_get_ivals(section_vals, keyword_name)
...
Definition input_section_types.F:996
input_section_types::section_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:980
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kg_environment
Routines for a Kim-Gordon-like partitioning into molecular subunits.
Definition kg_environment.F:14
kg_environment::kg_env_create
subroutine, public kg_env_create(qs_env, kg_env, qs_kind_set, input)
Allocates and intitializes kg_env.
Definition kg_environment.F:95
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::kpoint_initialize_mos
subroutine, public kpoint_initialize_mos(kpoint, mos, added_mos, for_aux_fit)
Initialize a set of MOs and density matrix for each kpoint (kpoint group)
Definition kpoint_methods.F:787
kpoint_methods::kpoint_initialize
subroutine, public kpoint_initialize(kpoint, particle_set, cell)
Generate the kpoints and initialize the kpoint environment.
Definition kpoint_methods.F:121
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:599
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:640
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:371
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)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:525
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:923
kpoint_types::kpoint_create
subroutine, public kpoint_create(kpoint)
Create a kpoint environment.
Definition kpoint_types.F:233
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:728
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:23
molecule_kind_types
Define the molecule kind structure types and the corresponding functionality.
Definition molecule_kind_types.F:16
molecule_kind_types::write_molecule_kind_set
subroutine, public write_molecule_kind_set(molecule_kind_set, subsys_section)
Write a moleculeatomic kind set data set to the output unit.
Definition molecule_kind_types.F:968
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
mp2_setup
Types needed for MP2 calculations.
Definition mp2_setup.F:14
mp2_setup::read_mp2_section
subroutine, public read_mp2_section(input, mp2_env)
...
Definition mp2_setup.F:62
mp2_types
Types needed for MP2 calculations.
Definition mp2_types.F:14
mp2_types::mp2_env_create
subroutine, public mp2_env_create(mp2_env)
...
Definition mp2_types.F:471
multipole_types
Multipole structure: for multipole (fixed and induced) in FF based MD.
Definition multipole_types.F:12
multipole_types::do_multipole_none
integer, parameter, public do_multipole_none
Definition multipole_types.F:31
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::init_orbital_pointers
subroutine, public init_orbital_pointers(maxl)
Initialize or update the orbital pointers.
Definition orbital_pointers.F:253
orbital_transformation_matrices
Calculation of the spherical harmonics and the corresponding orbital transformation matrices.
Definition orbital_transformation_matrices.F:17
orbital_transformation_matrices::init_spherical_harmonics
subroutine, public init_spherical_harmonics(maxl, output_unit)
Initialize or update the orbital transformation matrices.
Definition orbital_transformation_matrices.F:255
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::write_qs_particle_coordinates
subroutine, public write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label)
Write the atomic coordinates to the output unit.
Definition particle_methods.F:589
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:829
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:649
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:123
qs_dispersion_nonloc
Calculation of non local dispersion functionals Some routines adapted from: Copyright (C) 2001-2009 Q...
Definition qs_dispersion_nonloc.F:19
qs_dispersion_nonloc::qs_dispersion_nonloc_init
subroutine, public qs_dispersion_nonloc_init(dispersion_env, para_env)
...
Definition qs_dispersion_nonloc.F:68
qs_dispersion_pairpot
Calculation of dispersion using pair potentials.
Definition qs_dispersion_pairpot.F:12
qs_dispersion_pairpot::qs_dispersion_pairpot_init
subroutine, public qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
...
Definition qs_dispersion_pairpot.F: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:405
qs_energy_types
Definition qs_energy_types.F:14
qs_energy_types::allocate_qs_energy
subroutine, public allocate_qs_energy(qs_energy)
Allocate and/or initialise a Quickstep energy data structure.
Definition qs_energy_types.F:107
qs_environment_methods
qs_environment methods that use many other modules
Definition qs_environment_methods.F:15
qs_environment_methods::qs_env_setup
subroutine, public qs_env_setup(qs_env)
initializes various components of the qs_env, that need only atomic_kind_set, cell,...
Definition qs_environment_methods.F:83
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:530
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, mimic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, rhoz_cneo_set, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1106
qs_environment
Definition qs_environment.F:19
qs_environment::qs_init
subroutine, public qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, qmmm, qmmm_env_qm, force_env_section, subsys_section, use_motion_section, silent, multip, charge)
Read the input and the database files for the setup of the QUICKSTEP environment.
Definition qs_environment.F:261
qs_force_types
Definition qs_force_types.F:13
qs_gcp_types
Definition of gCP types for DFT calculations.
Definition qs_gcp_types.F:12
qs_gcp_utils
Set disperson types for DFT calculations.
Definition qs_gcp_utils.F:12
qs_gcp_utils::qs_gcp_env_set
subroutine, public qs_gcp_env_set(gcp_env, xc_section)
...
Definition qs_gcp_utils.F:113
qs_gcp_utils::qs_gcp_init
subroutine, public qs_gcp_init(qs_env, gcp_env)
...
Definition qs_gcp_utils.F:161
qs_harris_types
Types needed for a for a Harris model calculation.
Definition qs_harris_types.F:14
qs_harris_types::harris_rhoin_init
subroutine, public harris_rhoin_init(rhoin, basis_type, qs_kind_set, atomic_kind_set, local_particles, nspin)
...
Definition qs_harris_types.F:123
qs_harris_utils
Harris method environment setup and handling.
Definition qs_harris_utils.F:14
qs_harris_utils::harris_write_input
subroutine, public harris_write_input(harris_env)
Print out the Harris method input section.
Definition qs_harris_utils.F:166
qs_harris_utils::harris_env_create
subroutine, public harris_env_create(qs_env, harris_env, harris_section)
Allocates and intitializes harris_env.
Definition qs_harris_utils.F:97
qs_interactions
Calculate the interaction radii for the operator matrix calculation.
Definition qs_interactions.F:17
qs_interactions::write_pgf_orb_radii
subroutine, public write_pgf_orb_radii(basis, atomic_kind_set, qs_kind_set, subsys_section)
Write the orbital basis function radii to the output unit.
Definition qs_interactions.F:671
qs_interactions::write_paw_radii
subroutine, public write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the one center projector.
Definition qs_interactions.F:981
qs_interactions::write_ppnl_radii
subroutine, public write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the projector functions of the Goedecker pseudopotential (GTH, non-local part) to ...
Definition qs_interactions.F:936
qs_interactions::init_se_nlradius
subroutine, public init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
...
Definition qs_interactions.F:513
qs_interactions::write_ppl_radii
subroutine, public write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the exponential functions of the Goedecker pseudopotential (GTH,...
Definition qs_interactions.F:887
qs_interactions::init_interaction_radii
subroutine, public init_interaction_radii(qs_control, qs_kind_set)
Initialize all the atomic kind radii for a given threshold value.
Definition qs_interactions.F:76
qs_interactions::write_core_charge_radii
subroutine, public write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the core charge distributions to the output unit.
Definition qs_interactions.F:616
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:468
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:913
qs_kind_types::init_gapw_nlcc
subroutine, public init_gapw_nlcc(qs_kind_set)
...
Definition qs_kind_types.F:1488
qs_kind_types::init_cneo_basis_set
subroutine, public init_cneo_basis_set(qs_kind_set, qs_control)
...
Definition qs_kind_types.F:1574
qs_kind_types::set_qs_kind
subroutine, public set_qs_kind(qs_kind, paw_atom, ghost, floating, hard_radius, hard0_radius, covalent_radius, vdw_radius, lmax_rho0, zeff, no_optimize, dispersion, u_minus_j, reltmat, dftb_parameter, xtb_parameter, elec_conf, pao_basis_size)
Set the components of an atomic kind data set.
Definition qs_kind_types.F:3026
qs_kind_types::write_qs_kind_set
subroutine, public write_qs_kind_set(qs_kind_set, subsys_section)
Write an atomic kind set data set to the output unit.
Definition qs_kind_types.F:3275
qs_kind_types::init_gapw_basis_set
subroutine, public init_gapw_basis_set(qs_kind_set, qs_control, force_env_section, modify_qs_control)
...
Definition qs_kind_types.F:1390
qs_kind_types::init_qs_kind_set
subroutine, public init_qs_kind_set(qs_kind_set)
Initialise an atomic kind set data set.
Definition qs_kind_types.F:1359
qs_kind_types::check_qs_kind_set
subroutine, public check_qs_kind_set(qs_kind_set, dft_control, subsys_section)
...
Definition qs_kind_types.F:2924
qs_kind_types::write_gto_basis_sets
subroutine, public write_gto_basis_sets(qs_kind_set, subsys_section)
Write all the GTO basis sets of an atomic kind set to the output unit (for the printing of the unnorm...
Definition qs_kind_types.F:3320
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:587
qs_ks_types::qs_ks_env_create
subroutine, public qs_ks_env_create(ks_env)
Allocates a new instance of ks_env.
Definition qs_ks_types.F:220
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::allocate_mo_set
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition qs_mo_types.F:207
qs_rho0_ggrid
Definition qs_rho0_ggrid.F:8
qs_rho0_ggrid::rho0_s_grid_create
subroutine, public rho0_s_grid_create(pw_env, rho0_mpole)
...
Definition qs_rho0_ggrid.F:280
qs_rho0_methods
Definition qs_rho0_methods.F:9
qs_rho0_methods::init_rho0
subroutine, public init_rho0(local_rho_set, qs_env, gapw_control, zcore)
...
Definition qs_rho0_methods.F:420
qs_rho0_types
Definition qs_rho0_types.F:8
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::init_rho_atom
subroutine, public init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:769
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_subsys_methods
Routines that work on qs_subsys_type.
Definition qs_subsys_methods.F:12
qs_subsys_methods::qs_subsys_create
subroutine, public qs_subsys_create(subsys, para_env, root_section, force_env_section, subsys_section, use_motion_section, cp_subsys, elkind, silent)
Creates a qs_subsys. Optionally an existsing cp_subsys is used.
Definition qs_subsys_methods.F:66
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:134
qs_subsys_types::qs_subsys_set
subroutine, public qs_subsys_set(subsys, cp_subsys, local_particles, local_molecules, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:226
qs_wf_history_methods
Storage of past states of the qs_env. Methods to interpolate (or actually normally extrapolate) the n...
Definition qs_wf_history_methods.F:21
qs_wf_history_methods::wfi_create_for_kp
subroutine, public wfi_create_for_kp(wf_history)
Adapts wf_history storage flags for k-point calculations. For ASPC, switches from Gamma WFN storage t...
Definition qs_wf_history_methods.F:601
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:498
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:328
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:606
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:169
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:319
tblite_interface::tb_init_geometry
subroutine, public tb_init_geometry(qs_env, tb)
intialize geometry objects ...
Definition tblite_interface.F:208
tblite_interface::tb_set_calculator
subroutine, public tb_set_calculator(tb, typ, accuracy, param_file)
...
Definition tblite_interface.F:574
tblite_interface::tb_get_basis
subroutine, public tb_get_basis(tb, gto_basis_set, element_symbol, param, occ)
...
Definition tblite_interface.F:789
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:470
xtb_parameters::xtb_parameters_init
subroutine, public xtb_parameters_init(param, gfn_type, element_symbol, parameter_file_path, parameter_file_name, para_env)
...
Definition xtb_parameters.F:178
xtb_parameters::init_xtb_basis
subroutine, public init_xtb_basis(param, gto_basis_set, ngauss)
...
Definition xtb_parameters.F:544
xtb_potentials
xTB (repulsive) pair potentials Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov JCTC 1...
Definition xtb_potentials.F:15
xtb_potentials::xtb_pp_radius
subroutine, public xtb_pp_radius(qs_kind_set, ppradius, eps_pair, kfparam)
...
Definition xtb_potentials.F:356
xtb_types
Definition of the xTB parameter types.
Definition xtb_types.F:20
xtb_types::allocate_xtb_atom_param
subroutine, public allocate_xtb_atom_param(xtb_parameter)
...
Definition xtb_types.F:99
xtb_types::set_xtb_atom_param
subroutine, public set_xtb_atom_param(xtb_parameter, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, hen, zeta, xi, kappa0, alpg, electronegativity, occupation, chmax, en, kqat2, kcn, kq)
...
Definition xtb_types.F:299
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:744
cp_control_types::dftb_control_type
Definition cp_control_types.F:151
cp_control_types::gapw_control_type
Definition cp_control_types.F:358
cp_control_types::qs_control_type
Definition cp_control_types.F:493
cp_control_types::semi_empirical_control_type
Definition cp_control_types.F:333
cp_control_types::xtb_control_type
Definition cp_control_types.F:255
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_subsys_types::cp_subsys_type
represents a system: atoms, molecules, their pos,vel,...
Definition cp_subsys_types.F:89
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
ec_env_types::energy_correction_type
Contains information on the energy correction functional for KG.
Definition ec_env_types.F:63
ewald_environment_types::ewald_environment_type
to build arrays of pointers
Definition ewald_environment_types.F:64
ewald_pw_types::ewald_pw_type
Definition ewald_pw_types.F:63
exstates_types::excited_energy_type
Contains information on the excited states energy.
Definition exstates_types.F:54
fist_nonbond_env_types::fist_nonbond_env_type
Definition fist_nonbond_env_types.F:86
global_types::global_environment_type
contains the initially parsed file and the initial parallel environment
Definition global_types.F:66
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:171
lri_environment_types::lri_environment_type
Definition lri_environment_types.F:271
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:151
molecule_types::molecule_type
Definition molecule_types.F:159
mp2_types::mp2_type
Definition mp2_types.F:345
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
qmmm_types_low::qmmm_env_qm_type
...
Definition qmmm_types_low.F:195
qs_dftb_types::qs_dftb_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:220
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_gcp_types::qs_gcp_type
Definition qs_gcp_types.F:38
qs_harris_types::harris_type
Contains information on the Harris method.
Definition qs_harris_types.F:63
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:45
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
qs_rho0_types::rho0_mpole_type
Definition qs_rho0_types.F:52
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56
qs_wf_history_types::qs_wf_history_type
keeps track of the previous wavefunctions and can extrapolate them for the next step of md
Definition qs_wf_history_types.F: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:126
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