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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, diag_ot, dispersion_d2, dispersion_d3, dispersion_d3bj, do_et_ddapc, &
94 do_method_am1, do_method_dftb, do_method_gapw, do_method_gapw_xc, do_method_gpw, &
95 do_method_lrigpw, do_method_mndo, do_method_mndod, do_method_ofgpw, do_method_pdg, &
96 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rigpw, &
97 do_method_rm1, do_method_xtb, do_qmmm_gauss, do_qmmm_swave, general_roks, gfn1xtb, &
98 hden_atomic, kg_tnadd_embed_ri, linear_response_run, rel_none, rel_trans_atom, &
99 smear_fermi_dirac, tblite_scc_mixer_tblite, tddfpt_kernel_none, vdw_pairpot_dftd2, &
100 vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, vdw_pairpot_dftd4, wfi_linear_ps_method_nr, &
101 wfi_linear_wf_method_nr, wfi_use_guess_method_nr, wfi_use_prev_wf_method_nr, &
102 xc_vdw_fun_none, xc_vdw_fun_nonloc, xc_vdw_fun_pairpot, xtb_vdw_type_d3, xtb_vdw_type_d4, &
103 xtb_vdw_type_none
104 USE input_section_types, ONLY: section_get_ival,&
105 section_get_ivals,&
106 section_vals_get,&
107 section_vals_get_subs_vals,&
108 section_vals_type,&
109 section_vals_val_get
110 USE kg_environment, ONLY: kg_env_create
111 USE kinds, ONLY: default_string_length,&
112 dp
113 USE kpoint_methods, ONLY: kpoint_env_initialize,&
114 kpoint_initialize,&
115 kpoint_initialize_mos
116 USE kpoint_types, ONLY: get_kpoint_info,&
117 kpoint_create,&
118 kpoint_reset_initialization,&
119 kpoint_type,&
120 read_kpoint_section,&
121 set_kpoint_info,&
122 write_kpoint_info
123 USE lri_environment_init, ONLY: lri_env_basis,&
124 lri_env_init
125 USE lri_environment_types, ONLY: lri_environment_type
126 USE machine, ONLY: m_flush
127 USE mathconstants, ONLY: pi
128 USE message_passing, ONLY: mp_para_env_type
129 USE molecule_kind_types, ONLY: molecule_kind_type,&
130 write_molecule_kind_set
131 USE molecule_types, ONLY: molecule_type
132 USE mp2_setup, ONLY: read_mp2_section
133 USE mp2_types, ONLY: mp2_env_create,&
134 mp2_type
135 USE multipole_types, ONLY: do_multipole_none
136 USE orbital_pointers, ONLY: init_orbital_pointers
137 USE orbital_transformation_matrices, ONLY: init_spherical_harmonics
138 USE particle_methods, ONLY: write_particle_distances,&
139 write_qs_particle_coordinates,&
140 write_structure_data
141 USE particle_types, ONLY: particle_type
142 USE physcon, ONLY: kelvin
143 USE pw_env_types, ONLY: pw_env_type
144 USE qmmm_types_low, ONLY: qmmm_env_qm_type
145 USE qs_basis_rotation_methods, ONLY: qs_basis_rotation
146 USE qs_dftb_parameters, ONLY: qs_dftb_param_init
147 USE qs_dftb_types, ONLY: qs_dftb_atom_type,&
148 qs_dftb_pairpot_type
149 USE qs_dftb_utils, ONLY: get_dftb_atom_param
150 USE qs_dispersion_nonloc, ONLY: qs_dispersion_nonloc_init
151 USE qs_dispersion_pairpot, ONLY: qs_dispersion_pairpot_init
152 USE qs_dispersion_types, ONLY: qs_dispersion_type
153 USE qs_dispersion_utils, ONLY: qs_dispersion_env_set,&
154 qs_write_dispersion
155 USE qs_energy_types, ONLY: allocate_qs_energy,&
156 qs_energy_type
157 USE qs_environment_methods, ONLY: qs_env_setup
158 USE qs_environment_types, ONLY: get_qs_env,&
159 qs_environment_type,&
160 set_qs_env
161 USE qs_force_types, ONLY: qs_force_type
162 USE qs_gcp_types, ONLY: qs_gcp_type
163 USE qs_gcp_utils, ONLY: qs_gcp_env_set,&
164 qs_gcp_init
165 USE qs_harris_types, ONLY: harris_rhoin_init,&
166 harris_type
167 USE qs_harris_utils, ONLY: harris_env_create,&
168 harris_write_input
169 USE qs_interactions, ONLY: init_interaction_radii,&
170 init_se_nlradius,&
171 write_core_charge_radii,&
172 write_paw_radii,&
173 write_pgf_orb_radii,&
174 write_ppl_radii,&
175 write_ppnl_radii
176 USE qs_kind_types, ONLY: &
177 check_qs_kind_set, get_qs_kind, get_qs_kind_set, init_cneo_basis_set, init_gapw_basis_set, &
178 init_gapw_nlcc, init_qs_kind_set, qs_kind_type, set_qs_kind, write_gto_basis_sets, &
179 write_qs_kind_set
180 USE qs_ks_types, ONLY: qs_ks_env_create,&
181 qs_ks_env_type,&
182 set_ks_env
183 USE qs_local_rho_types, ONLY: local_rho_type
184 USE qs_mo_types, ONLY: allocate_mo_set,&
185 mo_set_type
186 USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
187 USE qs_rho0_methods, ONLY: init_rho0
188 USE qs_rho0_types, ONLY: rho0_mpole_type
189 USE qs_rho_atom_methods, ONLY: init_rho_atom
190 USE qs_rho_atom_types, ONLY: rho_atom_type
191 USE qs_subsys_methods, ONLY: qs_subsys_create
192 USE qs_subsys_types, ONLY: qs_subsys_get,&
193 qs_subsys_set,&
194 qs_subsys_type
195 USE qs_wf_history_methods, ONLY: wfi_create,&
196 wfi_create_for_kp
197 USE qs_wf_history_types, ONLY: qs_wf_history_type,&
198 wfi_release
199 USE rel_control_types, ONLY: rel_c_create,&
200 rel_c_read_parameters,&
201 rel_control_type
202 USE scf_control_types, ONLY: scf_c_create,&
203 scf_c_read_parameters,&
204 scf_c_write_parameters,&
205 scf_control_type
206 USE semi_empirical_expns3_methods, ONLY: semi_empirical_expns3_setup
207 USE semi_empirical_int_arrays, ONLY: init_se_intd_array
208 USE semi_empirical_mpole_methods, ONLY: nddo_mpole_setup
209 USE semi_empirical_mpole_types, ONLY: nddo_mpole_type
210 USE semi_empirical_store_int_types, ONLY: semi_empirical_si_create,&
211 semi_empirical_si_type
212 USE semi_empirical_types, ONLY: se_taper_create,&
213 se_taper_type
214 USE semi_empirical_utils, ONLY: se_cutoff_compatible
215 USE tblite_interface, ONLY: tb_get_basis,&
216 tb_init_geometry,&
217 tb_init_wf,&
218 tb_set_calculator
219 USE transport, ONLY: transport_env_create
220 USE xtb_parameters, ONLY: init_xtb_basis,&
221 xtb_parameters_init,&
222 xtb_parameters_set,&
223 xtb_spinpol_ext,&
224 xtb_spinpol_init
225 USE xtb_potentials, ONLY: xtb_pp_radius
226 USE xtb_types, ONLY: allocate_xtb_atom_param,&
227 set_xtb_atom_param
228#include "./base/base_uses.f90"
229
230 IMPLICIT NONE
231
232 PRIVATE
233
234 ! *** Global parameters ***
235 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment'
236
237 ! *** Public subroutines ***
238 PUBLIC :: qs_init
239
240CONTAINS
241
242! **************************************************************************************************
243!> \brief Read the input and the database files for the setup of the
244!> QUICKSTEP environment.
245!> \param qs_env ...
246!> \param para_env ...
247!> \param root_section ...
248!> \param globenv ...
249!> \param cp_subsys ...
250!> \param kpoint_env ...
251!> \param qmmm ...
252!> \param qmmm_env_qm ...
253!> \param force_env_section ...
254!> \param subsys_section ...
255!> \param use_motion_section ...
256!> \param silent ...
257!> \param multip ...
258!> \param charge ...
259!> \author Creation (22.05.2000,MK)
260! **************************************************************************************************
261 SUBROUTINE qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, &
262 qmmm, qmmm_env_qm, force_env_section, subsys_section, &
263 use_motion_section, silent, multip, charge)
264
265 TYPE(qs_environment_type), POINTER :: qs_env
266 TYPE(mp_para_env_type), POINTER :: para_env
267 TYPE(section_vals_type), OPTIONAL, POINTER :: root_section
268 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
269 TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
270 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoint_env
271 LOGICAL, INTENT(IN), OPTIONAL :: qmmm
272 TYPE(qmmm_env_qm_type), OPTIONAL, POINTER :: qmmm_env_qm
273 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
274 LOGICAL, INTENT(IN) :: use_motion_section
275 LOGICAL, INTENT(IN), OPTIONAL :: silent
276 INTEGER, INTENT(IN), OPTIONAL :: multip, charge
277
278 CHARACTER(LEN=default_string_length) :: basis_type
279 INTEGER :: ikind, method_id, nelectron_total, &
280 nkind, nkp_grid(3), tddfpt_kernel
281 LOGICAL :: dftb_kpoint_sym_restricted, do_active_space, do_admm, do_admm_rpa, do_bse, &
282 do_debug_fdiff, do_debug_forces, do_debug_stress_tensor, do_dftb_scc, do_dftb_scc_high_l, &
283 do_ec_hfx, do_et, do_exx, do_gw, do_hfx, do_kpoints, do_linear_response, do_mp2, &
284 do_ri_mp2, do_ri_rpa, do_ri_sos_mp2, do_tddfpt, do_tddfpt_unsupported_kpoints, &
285 do_wfc_low_scaling, do_wfc_low_scaling_kpoints, do_xtb_tblite, final_kpoint_reinit, &
286 is_identical, is_semi, kpoint_verbose, mp2_present, my_qmmm, owned_kpoints, qmmm_decoupl, &
287 same_except_frac, use_real_wfn, use_ref_cell
288 REAL(kind=dp), DIMENSION(:, :), POINTER :: rtmat
289 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
290 TYPE(cell_type), POINTER :: my_cell, my_cell_ref
291 TYPE(cp_blacs_env_type), POINTER :: blacs_env
292 TYPE(dft_control_type), POINTER :: dft_control
293 TYPE(distribution_1d_type), POINTER :: local_particles
294 TYPE(energy_correction_type), POINTER :: ec_env
295 TYPE(excited_energy_type), POINTER :: exstate_env
296 TYPE(harris_type), POINTER :: harris_env
297 TYPE(kpoint_type), POINTER :: kpoints
298 TYPE(lri_environment_type), POINTER :: lri_env
299 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
300 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
301 TYPE(qs_ks_env_type), POINTER :: ks_env
302 TYPE(qs_subsys_type), POINTER :: subsys
303 TYPE(qs_wf_history_type), POINTER :: wf_history
304 TYPE(rel_control_type), POINTER :: rel_control
305 TYPE(scf_control_type), POINTER :: scf_control
306 TYPE(section_vals_type), POINTER :: active_space_section, admm_section, dft_section, &
307 ec_hfx_section, ec_section, et_coupling_section, gw_section, hfx_section, kpoint_section, &
308 mp2_section, rpa_hfx_section, tddfpt_section, transport_section
309
310 NULLIFY (my_cell, my_cell_ref, atomic_kind_set, particle_set, &
311 qs_kind_set, kpoint_section, dft_section, ec_section, &
312 subsys, ks_env, dft_control, blacs_env)
313
314 CALL set_qs_env(qs_env, input=force_env_section)
315 IF (.NOT. ASSOCIATED(subsys_section)) THEN
316 subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
317 END IF
318
319 ! QMMM
320 my_qmmm = .false.
321 IF (PRESENT(qmmm)) my_qmmm = qmmm
322 qmmm_decoupl = .false.
323 IF (PRESENT(qmmm_env_qm)) THEN
324 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
325 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
326 ! For GAUSS/SWAVE methods there could be a DDAPC decoupling requested
327 qmmm_decoupl = my_qmmm .AND. qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole
328 END IF
329 qs_env%qmmm_env_qm => qmmm_env_qm
330 END IF
331 CALL set_qs_env(qs_env=qs_env, qmmm=my_qmmm)
332
333 ! Possibly initialize arrays for SE
334 CALL section_vals_val_get(force_env_section, "DFT%QS%METHOD", i_val=method_id)
335 SELECT CASE (method_id)
336 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
337 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
338 CALL init_se_intd_array()
339 is_semi = .true.
340 CASE (do_method_xtb, do_method_dftb)
341 is_semi = .true.
342 CASE DEFAULT
343 is_semi = .false.
344 END SELECT
345
346 ALLOCATE (subsys)
347 CALL qs_subsys_create(subsys, para_env, &
348 force_env_section=force_env_section, &
349 subsys_section=subsys_section, &
350 use_motion_section=use_motion_section, &
351 root_section=root_section, &
352 cp_subsys=cp_subsys, &
353 elkind=is_semi, silent=silent)
354
355 ALLOCATE (ks_env)
356 CALL qs_ks_env_create(ks_env)
357 CALL set_ks_env(ks_env, subsys=subsys)
358 CALL set_qs_env(qs_env, ks_env=ks_env)
359
360 CALL qs_subsys_get(subsys, &
361 cell=my_cell, &
362 cell_ref=my_cell_ref, &
363 use_ref_cell=use_ref_cell, &
364 atomic_kind_set=atomic_kind_set, &
365 qs_kind_set=qs_kind_set, &
366 particle_set=particle_set)
367
368 CALL set_ks_env(ks_env, para_env=para_env)
369 IF (PRESENT(globenv)) THEN
370 CALL cp_blacs_env_create(blacs_env, para_env, globenv%blacs_grid_layout, &
371 globenv%blacs_repeatable)
372 ELSE
373 CALL cp_blacs_env_create(blacs_env, para_env)
374 END IF
375 CALL set_ks_env(ks_env, blacs_env=blacs_env)
376 CALL cp_blacs_env_release(blacs_env)
377
378 ! *** Setup the grids for the G-space Interpolation if any
379 CALL cp_ddapc_ewald_create(qs_env%cp_ddapc_ewald, qmmm_decoupl, my_cell, &
380 force_env_section, subsys_section, para_env)
381
382 ! kpoints
383 IF (PRESENT(kpoint_env)) THEN
384 owned_kpoints = .false.
385 kpoints => kpoint_env
386 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
387 CALL kpoint_initialize(kpoints, particle_set, my_cell)
388 ELSE
389 owned_kpoints = .true.
390 NULLIFY (kpoints)
391 CALL kpoint_create(kpoints)
392 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
393 kpoint_section => section_vals_get_subs_vals(qs_env%input, "DFT%KPOINTS")
394 CALL read_kpoint_section(kpoints, kpoint_section, my_cell%hmat, my_cell)
395 CALL get_kpoint_info(kpoints, verbose=kpoint_verbose)
396 IF (kpoint_verbose) CALL set_kpoint_info(kpoints, verbose=.false.)
397 do_hfx = .false.
398 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
399 CALL section_vals_get(hfx_section, explicit=do_hfx)
400 do_exx = .false.
401 rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
402 CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
403 do_admm = .false.
404 admm_section => section_vals_get_subs_vals(qs_env%input, "DFT%AUXILIARY_DENSITY_MATRIX_METHOD")
405 CALL section_vals_get(admm_section, explicit=do_admm)
406 do_gw = .false.
407 gw_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%GW")
408 CALL section_vals_get(gw_section, explicit=do_gw)
409 IF (.NOT. do_gw) THEN
410 gw_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%BANDSTRUCTURE%GW")
411 CALL section_vals_get(gw_section, explicit=do_gw)
412 END IF
413 do_tddfpt = .false.
414 do_tddfpt_unsupported_kpoints = .false.
415 do_bse = .false.
416 tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
417 CALL section_vals_get(tddfpt_section, explicit=do_tddfpt)
418 IF (do_tddfpt) THEN
419 CALL section_vals_val_get(tddfpt_section, "KERNEL", i_val=tddfpt_kernel)
420 do_tddfpt_unsupported_kpoints = tddfpt_kernel /= tddfpt_kernel_none
421 IF (.NOT. do_tddfpt_unsupported_kpoints) THEN
422 CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn)
423 IF (use_real_wfn) THEN
424 CALL cp_abort(__location__, "K-point TDDFPT requires complex wavefunctions.")
425 END IF
426 END IF
427 CALL section_vals_val_get(tddfpt_section, "DO_BSE", l_val=do_bse)
428 IF (.NOT. do_bse) THEN
429 CALL section_vals_val_get(tddfpt_section, "DO_BSE_W_ONLY", l_val=do_bse)
430 END IF
431 IF (.NOT. do_bse) THEN
432 CALL section_vals_val_get(tddfpt_section, "DO_BSE_GW_ONLY", l_val=do_bse)
433 END IF
434 END IF
435 do_active_space = .false.
436 active_space_section => section_vals_get_subs_vals(qs_env%input, "DFT%ACTIVE_SPACE")
437 CALL section_vals_get(active_space_section, explicit=do_active_space)
438 do_xtb_tblite = .false.
439 IF (method_id == do_method_xtb) THEN
440 CALL section_vals_val_get(qs_env%input, "DFT%QS%XTB%TBLITE%_SECTION_PARAMETERS_", &
441 l_val=do_xtb_tblite)
442 END IF
443 do_dftb_scc = .false.
444 IF (method_id == do_method_dftb) THEN
445 CALL section_vals_val_get(qs_env%input, "DFT%QS%DFTB%SELF_CONSISTENT", &
446 l_val=do_dftb_scc)
447 END IF
448 do_linear_response = .false.
449 IF (PRESENT(globenv)) do_linear_response = globenv%run_type_id == linear_response_run
450 do_debug_fdiff = .false.
451 IF (PRESENT(globenv)) do_debug_fdiff = globenv%run_type_id == debug_run
452 IF (do_debug_fdiff .AND. PRESENT(root_section)) THEN
453 CALL section_vals_val_get(root_section, "DEBUG%DEBUG_FORCES", &
454 l_val=do_debug_forces)
455 CALL section_vals_val_get(root_section, "DEBUG%DEBUG_STRESS_TENSOR", &
456 l_val=do_debug_stress_tensor)
457 do_debug_fdiff = do_debug_forces .OR. do_debug_stress_tensor
458 END IF
459 do_mp2 = .false.
460 do_ri_mp2 = .false.
461 do_ri_sos_mp2 = .false.
462 do_ri_rpa = .false.
463 do_wfc_low_scaling = .false.
464 do_wfc_low_scaling_kpoints = .false.
465 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
466 CALL section_vals_get(mp2_section, explicit=mp2_present)
467 IF (mp2_present) THEN
468 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%MP2%_SECTION_PARAMETERS_", &
469 l_val=do_mp2)
470 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", &
471 l_val=do_ri_mp2)
472 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", &
473 l_val=do_ri_sos_mp2)
474 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", &
475 l_val=do_ri_rpa)
476 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
477 l_val=do_wfc_low_scaling)
478 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%DO_KPOINTS", &
479 l_val=do_wfc_low_scaling_kpoints)
480 IF (.NOT. do_bse) THEN
481 CALL section_vals_val_get(qs_env%input, &
482 "DFT%XC%WF_CORRELATION%RI_RPA%GW%BSE%_SECTION_PARAMETERS_", &
483 l_val=do_bse)
484 END IF
485 END IF
486 CALL restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw, &
487 do_tddfpt_unsupported_kpoints, &
488 do_active_space, do_linear_response, &
489 do_debug_fdiff, &
490 do_mp2 .OR. do_ri_mp2 .OR. do_ri_sos_mp2, &
491 do_ri_rpa .AND. .NOT. do_gw, do_bse, &
492 do_wfc_low_scaling, do_wfc_low_scaling_kpoints, &
493 do_xtb_tblite, do_admm, .false.)
494 CALL kpoint_initialize(kpoints, particle_set, my_cell)
495 END IF
496
497 CALL qs_init_subsys(qs_env, para_env, subsys, my_cell, my_cell_ref, use_ref_cell, &
498 subsys_section, silent=silent, multip=multip, charge=charge)
499
500 CALL get_qs_env(qs_env, dft_control=dft_control)
501 IF (owned_kpoints) THEN
502 do_dftb_scc_high_l = .false.
503 IF (method_id == do_method_dftb .AND. do_dftb_scc) THEN
504 do_dftb_scc_high_l = dftb_kind_set_has_high_l(qs_kind_set)
505 END IF
506 CALL restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw, &
507 do_tddfpt_unsupported_kpoints, &
508 do_active_space, do_linear_response, &
509 do_debug_fdiff, &
510 do_mp2 .OR. do_ri_mp2 .OR. do_ri_sos_mp2, &
511 do_ri_rpa .AND. .NOT. do_gw, do_bse, &
512 do_wfc_low_scaling, do_wfc_low_scaling_kpoints, &
513 do_xtb_tblite, do_admm, do_dftb_scc_high_l, &
514 restricted=dftb_kpoint_sym_restricted)
515 final_kpoint_reinit = dftb_kpoint_sym_restricted .OR. kpoint_verbose
516 IF (final_kpoint_reinit) THEN
517 CALL kpoint_reset_initialization(kpoints)
518 CALL set_kpoint_info(kpoints, verbose=kpoint_verbose)
519 CALL kpoint_initialize(kpoints, particle_set, my_cell)
520 END IF
521 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
522 CALL write_kpoint_info(kpoints, dft_section=dft_section)
523 END IF
524 IF (method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
525 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
526 CALL lri_env_basis("LRI", qs_env, lri_env, qs_kind_set)
527 ELSE IF (method_id == do_method_rigpw) THEN
528 CALL cp_warn(__location__, "Experimental code: "// &
529 "RIGPW should only be used for testing.")
530 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
531 CALL lri_env_basis("RI", qs_env, lri_env, qs_kind_set)
532 END IF
533
534 IF (my_qmmm .AND. PRESENT(qmmm_env_qm) .AND. .NOT. dft_control%qs_control%commensurate_mgrids) THEN
535 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
536 CALL cp_abort(__location__, "QM/MM with coupling GAUSS or S-WAVE requires "// &
537 "keyword FORCE_EVAL/DFT/MGRID/COMMENSURATE to be enabled.")
538 END IF
539 END IF
540
541 ! more kpoint stuff
542 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints, blacs_env=blacs_env)
543 IF (do_kpoints) THEN
544 IF (dft_control%qs_control%do_ls_scf) THEN
545 cpabort("DFT%KPOINTS are not implemented with QS/LS_SCF; use a real-space supercell instead.")
546 END IF
547 CALL kpoint_env_initialize(kpoints, para_env, blacs_env, with_aux_fit=dft_control%do_admm)
548 CALL kpoint_initialize_mos(kpoints, qs_env%mos)
549 CALL get_qs_env(qs_env=qs_env, wf_history=wf_history)
550 CALL wfi_create_for_kp(wf_history)
551 END IF
552 ! basis set symmetry rotations
553 IF (do_kpoints) THEN
554 CALL qs_basis_rotation(qs_env, kpoints)
555 END IF
556
557 do_hfx = .false.
558 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
559 CALL section_vals_get(hfx_section, explicit=do_hfx)
560 CALL get_qs_env(qs_env, dft_control=dft_control, scf_control=scf_control, nelectron_total=nelectron_total)
561 IF (do_hfx) THEN
562 ! Retrieve particle_set and atomic_kind_set (needed for both kinds of initialization)
563 nkp_grid = 1
564 IF (do_kpoints) CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid)
565 IF (dft_control%do_admm) THEN
566 basis_type = 'AUX_FIT'
567 ELSE
568 basis_type = 'ORB'
569 END IF
570 CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
571 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
572 nelectron_total=nelectron_total, nkp_grid=nkp_grid)
573 END IF
574
575 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
576 CALL section_vals_get(mp2_section, explicit=mp2_present)
577 IF (mp2_present) THEN
578 cpassert(ASSOCIATED(qs_env%mp2_env))
579 CALL read_mp2_section(qs_env%input, qs_env%mp2_env)
580 ! create the EXX section if necessary
581 do_exx = .false.
582 rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
583 CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
584 IF (do_exx) THEN
585
586 ! do_exx in call of hfx_create decides whether to go without ADMM (do_exx=.TRUE.) or with
587 ! ADMM (do_exx=.FALSE.)
588 CALL section_vals_val_get(mp2_section, "RI_RPA%ADMM", l_val=do_admm_rpa)
589
590 ! Reuse the HFX integrals from the qs_env if applicable
591 qs_env%mp2_env%ri_rpa%reuse_hfx = .true.
592 IF (.NOT. do_hfx) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
593 CALL compare_hfx_sections(hfx_section, rpa_hfx_section, is_identical, same_except_frac)
594 IF (.NOT. (is_identical .OR. same_except_frac)) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
595 IF (dft_control%do_admm .AND. .NOT. do_admm_rpa) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
596
597 IF (.NOT. qs_env%mp2_env%ri_rpa%reuse_hfx) THEN
598 IF (do_admm_rpa) THEN
599 basis_type = 'AUX_FIT'
600 ELSE
601 basis_type = 'ORB'
602 END IF
603 CALL hfx_create(qs_env%mp2_env%ri_rpa%x_data, para_env, rpa_hfx_section, atomic_kind_set, &
604 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
605 nelectron_total=nelectron_total)
606 ELSE
607 qs_env%mp2_env%ri_rpa%x_data => qs_env%x_data
608 END IF
609 END IF
610 END IF
611
612 IF (dft_control%qs_control%do_kg) THEN
613 CALL cite_reference(iannuzzi2006)
614 CALL kg_env_create(qs_env, qs_env%kg_env, qs_kind_set, qs_env%input)
615 END IF
616
617 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
618 CALL section_vals_val_get(dft_section, "EXCITED_STATES%_SECTION_PARAMETERS_", &
619 l_val=qs_env%excited_state)
620 NULLIFY (exstate_env)
621 CALL exstate_create(exstate_env, qs_env%excited_state, dft_section)
622 CALL set_qs_env(qs_env, exstate_env=exstate_env)
623
624 et_coupling_section => section_vals_get_subs_vals(qs_env%input, &
625 "PROPERTIES%ET_COUPLING")
626 CALL section_vals_get(et_coupling_section, explicit=do_et)
627 IF (do_et) CALL et_coupling_create(qs_env%et_coupling)
628
629 transport_section => section_vals_get_subs_vals(qs_env%input, "DFT%TRANSPORT")
630 CALL section_vals_get(transport_section, explicit=qs_env%do_transport)
631 IF (qs_env%do_transport) THEN
632 CALL transport_env_create(qs_env)
633 END IF
634
635 CALL get_qs_env(qs_env, harris_env=harris_env)
636 IF (qs_env%harris_method) THEN
637 ! initialize the Harris input density and potential integrals
638 CALL get_qs_env(qs_env, local_particles=local_particles)
639 CALL harris_rhoin_init(harris_env%rhoin, "RHOIN", qs_kind_set, atomic_kind_set, &
640 local_particles, dft_control%nspins)
641 ! Print information of the HARRIS section
642 CALL harris_write_input(harris_env)
643 END IF
644
645 NULLIFY (ec_env)
646 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
647 CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%_SECTION_PARAMETERS_", &
648 l_val=qs_env%energy_correction)
649 ec_section => section_vals_get_subs_vals(qs_env%input, "DFT%ENERGY_CORRECTION")
650 CALL ec_env_create(qs_env, ec_env, dft_section, ec_section)
651 CALL set_qs_env(qs_env, ec_env=ec_env)
652
653 IF (qs_env%energy_correction) THEN
654 ! Energy correction with Hartree-Fock exchange
655 ec_hfx_section => section_vals_get_subs_vals(ec_section, "XC%HF")
656 CALL section_vals_get(ec_hfx_section, explicit=do_ec_hfx)
657
658 IF (ec_env%do_ec_hfx) THEN
659
660 ! kpoints and HFX not yet compatible
661 IF (ec_env%do_kpoints) THEN
662 CALL cp_abort(__location__, &
663 "Energy correction methods with hybrid functionals "// &
664 "and kpoints is not yet available.")
665 END IF
666
667 ! Hybrid functionals require same basis
668 IF (ec_env%basis_inconsistent) THEN
669 CALL cp_abort(__location__, &
670 "Energy correction methods with hybrid functionals: "// &
671 "correction and ground state need to use the same basis. "// &
672 "Checked by comparing basis set names only.")
673 END IF
674
675 ! Similar to RPA_HFX we can check if HFX integrals from the qs_env can be reused
676 IF (ec_env%do_ec_admm .AND. .NOT. dft_control%do_admm) THEN
677 CALL cp_abort(__location__, "Need an ADMM input section for ADMM EC to work")
678 END IF
679
680 ec_env%reuse_hfx = .true.
681 IF (.NOT. do_hfx) ec_env%reuse_hfx = .false.
682 CALL compare_hfx_sections(hfx_section, ec_hfx_section, is_identical, same_except_frac)
683 IF (.NOT. (is_identical .OR. same_except_frac)) ec_env%reuse_hfx = .false.
684 IF (dft_control%do_admm .AND. .NOT. ec_env%do_ec_admm) ec_env%reuse_hfx = .false.
685
686 IF (.NOT. ec_env%reuse_hfx) THEN
687 IF (ec_env%do_ec_admm) THEN
688 basis_type = 'AUX_FIT'
689 ELSE
690 basis_type = 'ORB'
691 END IF
692 CALL hfx_create(ec_env%x_data, para_env, ec_hfx_section, atomic_kind_set, &
693 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
694 nelectron_total=nelectron_total)
695 ELSE
696 ec_env%x_data => qs_env%x_data
697 END IF
698 END IF
699
700 ! Print information of the EC section
701 CALL ec_write_input(ec_env)
702
703 END IF
704
705 IF (dft_control%qs_control%do_almo_scf) THEN
706 CALL almo_scf_env_create(qs_env)
707 END IF
708
709 ! see if we have atomic relativistic corrections
710 CALL get_qs_env(qs_env, rel_control=rel_control)
711 IF (rel_control%rel_method /= rel_none) THEN
712 IF (rel_control%rel_transformation == rel_trans_atom) THEN
713 nkind = SIZE(atomic_kind_set)
714 DO ikind = 1, nkind
715 NULLIFY (rtmat)
716 CALL calculate_atomic_relkin(atomic_kind_set(ikind), qs_kind_set(ikind), rel_control, rtmat)
717 IF (ASSOCIATED(rtmat)) CALL set_qs_kind(qs_kind_set(ikind), reltmat=rtmat)
718 END DO
719 END IF
720 END IF
721
722 END SUBROUTINE qs_init
723
724! **************************************************************************************************
725!> \brief Restrict atomic k-point symmetry for methods not supporting it yet
726!> \param kpoints ...
727!> \param method_id ...
728!> \param do_hfx ...
729!> \param do_exx ...
730!> \param do_gw ...
731!> \param do_tddfpt ...
732!> \param do_active_space ...
733!> \param do_linear_response ...
734!> \param do_debug_fdiff ...
735!> \param do_mp2 ...
736!> \param do_rpa ...
737!> \param do_bse ...
738!> \param do_wfc_low_scaling ...
739!> \param do_wfc_low_scaling_kpoints ...
740!> \param do_xtb_tblite ...
741!> \param do_admm ...
742!> \param do_dftb_scc_high_l ...
743!> \param restricted ...
744! **************************************************************************************************
745 SUBROUTINE restrict_unsupported_atomic_kpoint_symmetry(kpoints, method_id, do_hfx, do_exx, do_gw, &
746 do_tddfpt, do_active_space, do_linear_response, &
747 do_debug_fdiff, &
748 do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
749 do_wfc_low_scaling_kpoints, do_xtb_tblite, &
750 do_admm, do_dftb_scc_high_l, restricted)
751 TYPE(kpoint_type), POINTER :: kpoints
752 INTEGER, INTENT(IN) :: method_id
753 LOGICAL, INTENT(IN) :: do_hfx, do_exx, do_gw, do_tddfpt, do_active_space, &
754 do_linear_response, do_debug_fdiff, do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
755 do_wfc_low_scaling_kpoints, do_xtb_tblite, do_admm, do_dftb_scc_high_l
756 LOGICAL, INTENT(OUT), OPTIONAL :: restricted
757
758 CHARACTER(LEN=default_string_length) :: kp_scheme, reason
759 LOGICAL :: full_grid, inversion_symmetry_only, &
760 kpoint_symmetry
761
762 IF (PRESENT(restricted)) restricted = .false.
763
764 reason = unsupported_kpoint_method_reason(method_id, do_gw, do_tddfpt, do_linear_response, &
765 do_mp2, do_bse, do_xtb_tblite)
766 IF (len_trim(reason) > 0) THEN
767 CALL get_kpoint_info(kpoints, kp_scheme=kp_scheme)
768 IF (len_trim(kp_scheme) > 0 .AND. trim(kp_scheme) /= "NONE") THEN
769 IF (trim(reason) == "GW") THEN
770 CALL cp_abort(__location__, &
771 "DFT%KPOINTS are not supported with GW; use "// &
772 "WF_CORRELATION%LOW_SCALING%KPOINTS and RI_RPA%GW%KPOINTS_SELF_ENERGY "// &
773 "for GW k-point sampling.")
774 ELSE
775 CALL cp_abort(__location__, &
776 "DFT%KPOINTS are not supported with "//trim(reason)// &
777 "; remove DFT%KPOINTS for these calculations.")
778 END IF
779 END IF
780 END IF
781 IF (do_active_space) THEN
782 CALL get_kpoint_info(kpoints, kp_scheme=kp_scheme)
783 IF (len_trim(kp_scheme) > 0 .AND. trim(kp_scheme) /= "NONE" .AND. &
784 trim(kp_scheme) /= "GAMMA") THEN
785 CALL cp_abort(__location__, &
786 "Only Gamma-point DFT%KPOINTS are supported with ACTIVE_SPACE; "// &
787 "use SCHEME GAMMA, SCHEME NONE, or remove DFT%KPOINTS.")
788 END IF
789 END IF
790
791 CALL get_kpoint_info(kpoints, symmetry=kpoint_symmetry, full_grid=full_grid, &
792 inversion_symmetry_only=inversion_symmetry_only)
793 IF (.NOT. (kpoint_symmetry .AND. .NOT. full_grid .AND. .NOT. inversion_symmetry_only)) RETURN
794
795 reason = unsupported_atomic_kpoint_symmetry_reason(method_id, do_hfx, do_exx, do_gw, &
796 do_tddfpt, do_active_space, do_linear_response, &
797 do_debug_fdiff, &
798 do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
799 do_wfc_low_scaling_kpoints, do_xtb_tblite, &
800 do_admm, do_dftb_scc_high_l)
801 IF (len_trim(reason) == 0) RETURN
802
803 CALL cp_warn(__location__, &
804 "Atomic k-point symmetry is currently not implemented for "//trim(reason)// &
805 "; restricting to inversion/time-reversal symmetry.")
806 CALL set_kpoint_info(kpoints, inversion_symmetry_only=.true.)
807 IF (PRESENT(restricted)) restricted = .true.
808
809 END SUBROUTINE restrict_unsupported_atomic_kpoint_symmetry
810
811! **************************************************************************************************
812!> \brief Return the reason why k-points are not enabled for a method
813!> \param method_id ...
814!> \param do_gw ...
815!> \param do_tddfpt ...
816!> \param do_linear_response ...
817!> \param do_mp2 ...
818!> \param do_bse ...
819!> \param do_xtb_tblite ...
820!> \return reason
821! **************************************************************************************************
822 FUNCTION unsupported_kpoint_method_reason(method_id, do_gw, do_tddfpt, do_linear_response, &
823 do_mp2, do_bse, do_xtb_tblite) RESULT(reason)
824 INTEGER, INTENT(IN) :: method_id
825 LOGICAL, INTENT(IN) :: do_gw, do_tddfpt, do_linear_response, &
826 do_mp2, do_bse, do_xtb_tblite
827 CHARACTER(LEN=default_string_length) :: reason
828
829 reason = ""
830 mark_used(do_gw)
831 mark_used(do_mp2)
832 mark_used(do_xtb_tblite)
833
834 IF (do_bse) THEN
835 reason = "BSE"
836 RETURN
837 END IF
838 IF (do_tddfpt) THEN
839 reason = "TDDFPT/TDDFT"
840 RETURN
841 END IF
842 IF (do_linear_response) THEN
843 reason = "LINEAR_RESPONSE/DFPT"
844 RETURN
845 END IF
846 SELECT CASE (method_id)
847 CASE (do_method_rigpw)
848 reason = "RIGPW"
849 CASE (do_method_ofgpw)
850 reason = "OFGPW"
851 CASE (do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
852 do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_pnnl)
853 reason = "semiempirical methods"
854 CASE DEFAULT
855 reason = ""
856 END SELECT
857
858 END FUNCTION unsupported_kpoint_method_reason
859
860! **************************************************************************************************
861!> \brief Return the reason why atomic k-point symmetry is not enabled
862!> \param method_id ...
863!> \param do_hfx ...
864!> \param do_exx ...
865!> \param do_gw ...
866!> \param do_tddfpt ...
867!> \param do_active_space ...
868!> \param do_linear_response ...
869!> \param do_debug_fdiff ...
870!> \param do_mp2 ...
871!> \param do_rpa ...
872!> \param do_bse ...
873!> \param do_wfc_low_scaling ...
874!> \param do_wfc_low_scaling_kpoints ...
875!> \param do_xtb_tblite ...
876!> \param do_admm ...
877!> \param do_dftb_scc_high_l ...
878!> \return reason
879! **************************************************************************************************
880 FUNCTION unsupported_atomic_kpoint_symmetry_reason(method_id, do_hfx, do_exx, do_gw, do_tddfpt, &
881 do_active_space, do_linear_response, do_debug_fdiff, &
882 do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
883 do_wfc_low_scaling_kpoints, do_xtb_tblite, &
884 do_admm, do_dftb_scc_high_l) RESULT(reason)
885 INTEGER, INTENT(IN) :: method_id
886 LOGICAL, INTENT(IN) :: do_hfx, do_exx, do_gw, do_tddfpt, do_active_space, &
887 do_linear_response, do_debug_fdiff, do_mp2, do_rpa, do_bse, do_wfc_low_scaling, &
888 do_wfc_low_scaling_kpoints, do_xtb_tblite, do_admm, do_dftb_scc_high_l
889 CHARACTER(LEN=default_string_length) :: reason
890
891 reason = ""
892 mark_used(do_debug_fdiff)
893 mark_used(do_xtb_tblite)
894
895 SELECT CASE (method_id)
896 CASE (do_method_dftb)
897 IF (do_dftb_scc_high_l) reason = "SCC-DFTB with d orbitals"
898 CASE (do_method_lrigpw)
899 reason = "LRIGPW"
900 CASE (do_method_rigpw)
901 reason = "RIGPW"
902 CASE (do_method_mndo, do_method_mndod, do_method_am1, do_method_pm3, &
903 do_method_pm6, do_method_pm6fm, do_method_pdg, do_method_rm1, do_method_pnnl)
904 reason = "semiempirical methods"
905 CASE DEFAULT
906 reason = ""
907 END SELECT
908
909 IF (len_trim(reason) > 0) RETURN
910 IF ((do_hfx .OR. do_exx) .AND. do_admm) THEN
911 reason = "HFX/HF with ADMM"
912 ELSE IF (do_bse) THEN
913 reason = "BSE"
914 ELSE IF (do_gw) THEN
915 reason = "GW"
916 ELSE IF (do_tddfpt) THEN
917 reason = "TDDFPT/TDDFT"
918 ELSE IF (do_active_space) THEN
919 reason = "ACTIVE_SPACE"
920 ELSE IF (do_linear_response) THEN
921 reason = "LINEAR_RESPONSE/DFPT"
922 ELSE IF (do_mp2) THEN
923 reason = "MP2"
924 ELSE IF (do_rpa .AND. do_wfc_low_scaling_kpoints) THEN
925 reason = "LOW_SCALING RPA"
926 ELSE IF (do_wfc_low_scaling) THEN
927 reason = "LOW_SCALING WF_CORRELATION"
928 ELSE IF (do_rpa) THEN
929 reason = "RPA"
930 END IF
931
932 END FUNCTION unsupported_atomic_kpoint_symmetry_reason
933
934! **************************************************************************************************
935!> \brief Return whether the DFTB kind set contains d orbitals
936!> \param qs_kind_set ...
937!> \return has_high_l
938! **************************************************************************************************
939 FUNCTION dftb_kind_set_has_high_l(qs_kind_set) RESULT(has_high_l)
940 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
941 LOGICAL :: has_high_l
942
943 INTEGER :: ikind, lmax
944 LOGICAL :: any_defined, defined
945 TYPE(qs_dftb_atom_type), POINTER :: dftb_parameter
946
947 has_high_l = .true.
948 IF (.NOT. ASSOCIATED(qs_kind_set)) RETURN
949
950 any_defined = .false.
951 DO ikind = 1, SIZE(qs_kind_set)
952 NULLIFY (dftb_parameter)
953 CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_parameter)
954 IF (.NOT. ASSOCIATED(dftb_parameter)) cycle
955 defined = .false.
956 lmax = -1
957 CALL get_dftb_atom_param(dftb_parameter, defined=defined, lmax=lmax)
958 IF (.NOT. defined) cycle
959 any_defined = .true.
960 IF (lmax > 1) RETURN
961 END DO
962
963 IF (any_defined) has_high_l = .false.
964
965 END FUNCTION dftb_kind_set_has_high_l
966
967! **************************************************************************************************
968!> \brief Initialize the qs environment (subsys)
969!> \param qs_env ...
970!> \param para_env ...
971!> \param subsys ...
972!> \param cell ...
973!> \param cell_ref ...
974!> \param use_ref_cell ...
975!> \param subsys_section ...
976!> \param silent ...
977!> \param multip ...
978!> \param charge ...
979!> \author Creation (22.05.2000,MK)
980! **************************************************************************************************
981 SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell, subsys_section, &
982 silent, multip, charge)
983
984 TYPE(qs_environment_type), POINTER :: qs_env
985 TYPE(mp_para_env_type), POINTER :: para_env
986 TYPE(qs_subsys_type), POINTER :: subsys
987 TYPE(cell_type), POINTER :: cell, cell_ref
988 LOGICAL, INTENT(in) :: use_ref_cell
989 TYPE(section_vals_type), POINTER :: subsys_section
990 LOGICAL, INTENT(in), OPTIONAL :: silent
991 INTEGER, INTENT(IN), OPTIONAL :: multip, charge
992
993 CHARACTER(len=*), PARAMETER :: routinen = 'qs_init_subsys'
994
995 CHARACTER(len=2) :: element_symbol
996 INTEGER :: gfn_type, handle, ikind, ispin, iw, lmax_sphere, maxl, maxlgto, maxlgto_lri, &
997 maxlgto_nuc, maxlppl, maxlppnl, method_id, multiplicity, my_ival, n_ao, n_mo_add, natom, &
998 nelectron, ngauss, nkind, nlumo_dos, nlumo_molden, nlumo_required, output_unit, &
999 sort_basis, tnadd_method
1000 INTEGER, DIMENSION(2) :: n_mo, nelectron_spin
1001 INTEGER, DIMENSION(5) :: occ
1002 INTEGER, DIMENSION(:), POINTER :: mo_index_range
1003 LOGICAL :: all_potential_present, be_silent, cneo_potential_present, do_kpoints, do_ri_hfx, &
1004 do_ri_mp2, do_ri_rpa, do_ri_sos_mp2, do_rpa_ri_exx, do_wfc_im_time, e1terms, &
1005 has_unit_metric, lribas, mp2_present, orb_gradient, paw_atom
1006 REAL(kind=dp) :: alpha, ccore, ewald_rcut, fxx, maxocc, &
1007 rc, rcut, total_zeff_corr, &
1008 verlet_skin, zeff_correction
1009 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1010 TYPE(cp_logger_type), POINTER :: logger
1011 TYPE(dft_control_type), POINTER :: dft_control
1012 TYPE(dftb_control_type), POINTER :: dftb_control
1013 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
1014 TYPE(ewald_environment_type), POINTER :: ewald_env
1015 TYPE(ewald_pw_type), POINTER :: ewald_pw
1016 TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env
1017 TYPE(gapw_control_type), POINTER :: gapw_control
1018 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, &
1019 rhoin_basis, ri_aux_basis_set, &
1020 ri_hfx_basis, ri_xas_basis, &
1021 tmp_basis_set
1022 TYPE(harris_type), POINTER :: harris_env
1023 TYPE(local_rho_type), POINTER :: local_rho_set
1024 TYPE(lri_environment_type), POINTER :: lri_env
1025 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
1026 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
1027 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
1028 TYPE(mp2_type), POINTER :: mp2_env
1029 TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole
1030 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1031 TYPE(pw_env_type), POINTER :: pw_env
1032 TYPE(qs_control_type), POINTER :: qs_control
1033 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
1034 POINTER :: dftb_potential
1035 TYPE(qs_dispersion_type), POINTER :: dispersion_env
1036 TYPE(qs_energy_type), POINTER :: energy
1037 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
1038 TYPE(qs_gcp_type), POINTER :: gcp_env
1039 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1040 TYPE(qs_kind_type), POINTER :: qs_kind
1041 TYPE(qs_ks_env_type), POINTER :: ks_env
1042 TYPE(qs_wf_history_type), POINTER :: wf_history
1043 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
1044 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
1045 TYPE(scf_control_type), POINTER :: scf_control
1046 TYPE(se_taper_type), POINTER :: se_taper
1047 TYPE(section_vals_type), POINTER :: dft_section, et_coupling_section, et_ddapc_section, &
1048 ewald_section, harris_section, lri_section, mp2_section, nl_section, poisson_section, &
1049 pp_section, print_section, qs_section, rixs_section, se_section, tddfpt_section, &
1050 xc_section
1051 TYPE(semi_empirical_control_type), POINTER :: se_control
1052 TYPE(semi_empirical_si_type), POINTER :: se_store_int_env
1053 TYPE(xtb_control_type), POINTER :: xtb_control
1054
1055 CALL timeset(routinen, handle)
1056 NULLIFY (logger)
1057 logger => cp_get_default_logger()
1058 output_unit = cp_logger_get_default_io_unit(logger)
1059
1060 be_silent = .false.
1061 IF (PRESENT(silent)) be_silent = silent
1062
1063 CALL cite_reference(cp2kqs2020)
1064
1065 ! Initialise the Quickstep environment
1066 NULLIFY (mos, se_taper)
1067 NULLIFY (dft_control)
1068 NULLIFY (energy)
1069 NULLIFY (force)
1070 NULLIFY (local_molecules)
1071 NULLIFY (local_particles)
1072 NULLIFY (scf_control)
1073 NULLIFY (dft_section)
1074 NULLIFY (et_coupling_section)
1075 NULLIFY (ks_env)
1076 NULLIFY (mos_last_converged)
1077 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
1078 qs_section => section_vals_get_subs_vals(dft_section, "QS")
1079 et_coupling_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%ET_COUPLING")
1080 ! reimplemented TDDFPT
1081 tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
1082 rixs_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%RIXS")
1083
1084 CALL qs_subsys_get(subsys, particle_set=particle_set, &
1085 qs_kind_set=qs_kind_set, &
1086 atomic_kind_set=atomic_kind_set, &
1087 molecule_set=molecule_set, &
1088 molecule_kind_set=molecule_kind_set)
1089
1090 ! Read the input section with the DFT control parameters
1091 CALL read_dft_control(dft_control, dft_section, cell)
1092
1093 ! Set periodicity flag
1094 dft_control%qs_control%periodicity = sum(cell%perd)
1095
1096 ! Read the input section with the Quickstep control parameters
1097 CALL read_qs_section(dft_control%qs_control, qs_section, cell)
1098
1099 ! Print the Quickstep program banner (copyright and version number)
1100 IF (.NOT. be_silent) THEN
1101 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PROGRAM_BANNER", extension=".Log")
1102 CALL section_vals_val_get(qs_section, "METHOD", i_val=method_id)
1103 SELECT CASE (method_id)
1104 CASE DEFAULT
1105 CALL qs_header(iw)
1106 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
1107 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1108 CALL se_header(iw)
1109 CASE (do_method_dftb)
1110 CALL dftb_header(iw)
1111 CASE (do_method_xtb)
1112 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1113 CALL tblite_header(iw, dft_control%qs_control%xtb_control%tblite_method)
1114 ELSE
1115 gfn_type = dft_control%qs_control%xtb_control%gfn_type
1116 CALL xtb_header(iw, gfn_type)
1117 END IF
1118 END SELECT
1119 CALL cp_print_key_finished_output(iw, logger, dft_section, &
1120 "PRINT%PROGRAM_BANNER")
1121 END IF
1122
1123 IF (dft_control%do_sccs .AND. dft_control%qs_control%gapw) THEN
1124 cpabort("SCCS is not yet implemented with GAPW")
1125 END IF
1126 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
1127 IF (do_kpoints) THEN
1128 IF (dft_control%nspins == 2 .AND. dft_control%qs_control%xtb .AND. &
1129 .NOT. dft_control%qs_control%xtb_control%do_tblite .AND. &
1130 dft_control%qs_control%xtb_control%gfn_type == gfn1xtb .AND. &
1131 dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite .AND. &
1132 .NOT. dft_control%qs_control%xtb_control%tblite_mixer_damping_explicit) THEN
1133 CALL cp_warn(__location__, &
1134 "Reducing XTB/TBLITE_MIXER/DAMPING to 0.25 for CP2K-internal GFN1-xTB "// &
1135 "UKS k-point calculations with SCC_MIXER TBLITE. Set XTB/TBLITE_MIXER/DAMPING "// &
1136 "explicitly to override this conservative fallback.")
1137 dft_control%qs_control%xtb_control%tblite_mixer_damping = 0.25_dp
1138 END IF
1139 ! reset some of the settings for wfn extrapolation for kpoints
1140 SELECT CASE (dft_control%qs_control%wf_interpolation_method_nr)
1141 CASE (wfi_linear_wf_method_nr, wfi_linear_ps_method_nr)
1142 CALL cp_warn(__location__, "Linear WFN-based extrapolation methods are not "// &
1143 "implemented for k-points. Switching to USE_PREV_WF.")
1144 dft_control%qs_control%wf_interpolation_method_nr = wfi_use_prev_wf_method_nr
1145 END SELECT
1146 END IF
1147
1148 ! Check if any kind of electron transfer calculation has to be performed
1149 CALL section_vals_val_get(et_coupling_section, "TYPE_OF_CONSTRAINT", i_val=my_ival)
1150 dft_control%qs_control%et_coupling_calc = .false.
1151 IF (my_ival == do_et_ddapc) THEN
1152 et_ddapc_section => section_vals_get_subs_vals(et_coupling_section, "DDAPC_RESTRAINT_A")
1153 dft_control%qs_control%et_coupling_calc = .true.
1154 dft_control%qs_control%ddapc_restraint = .true.
1155 CALL read_ddapc_section(dft_control%qs_control, ddapc_restraint_section=et_ddapc_section)
1156 END IF
1157
1158 CALL read_mgrid_section(dft_control%qs_control, dft_section)
1159
1160 ! Reimplemented TDDFPT
1161 CALL read_tddfpt2_control(dft_control%tddfpt2_control, tddfpt_section, dft_control%qs_control)
1162
1163 ! RIXS
1164 CALL section_vals_get(rixs_section, explicit=qs_env%do_rixs)
1165 IF (qs_env%do_rixs) THEN
1166 CALL read_rixs_control(dft_control%rixs_control, rixs_section, dft_control%qs_control)
1167 END IF
1168
1169 ! Create relativistic control section
1170 block
1171 TYPE(rel_control_type), POINTER :: rel_control
1172 ALLOCATE (rel_control)
1173 CALL rel_c_create(rel_control)
1174 CALL rel_c_read_parameters(rel_control, dft_section)
1175 CALL set_qs_env(qs_env, rel_control=rel_control)
1176 END block
1177
1178 ! Read DFTB parameter files
1179 IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1180 NULLIFY (ewald_env, ewald_pw, dftb_potential)
1181 dftb_control => dft_control%qs_control%dftb_control
1182 CALL qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, &
1183 subsys_section=subsys_section, para_env=para_env)
1184 CALL set_qs_env(qs_env, dftb_potential=dftb_potential)
1185 ! check for Ewald
1186 IF (dftb_control%do_ewald) THEN
1187 ALLOCATE (ewald_env)
1188 CALL ewald_env_create(ewald_env, para_env)
1189 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1190 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1191 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1192 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
1193 CALL get_qs_kind_set(qs_kind_set, basis_rcut=ewald_rcut)
1194 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
1195 cell_periodic=cell%perd)
1196 ALLOCATE (ewald_pw)
1197 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
1198 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
1199 END IF
1200 ELSE IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1201 ! Read xTB parameter file
1202 xtb_control => dft_control%qs_control%xtb_control
1203 CALL get_qs_env(qs_env, nkind=nkind)
1204 IF (xtb_control%do_tblite) THEN
1205 ! put geometry to tblite
1206 CALL tb_init_geometry(qs_env, qs_env%tb_tblite)
1207 ! select tblite method
1208 CALL tb_set_calculator(qs_env%tb_tblite, xtb_control%tblite_method, &
1209 xtb_control%tblite_accuracy, xtb_control%tblite_param_file)
1210 !set up wave function
1211 CALL tb_init_wf(qs_env%tb_tblite, dft_control)
1212 !get basis set
1213 DO ikind = 1, nkind
1214 qs_kind => qs_kind_set(ikind)
1215 ! Setup proper xTB parameters
1216 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
1217 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
1218 ! Set default parameters
1219 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
1220
1221 NULLIFY (tmp_basis_set)
1222 CALL tb_get_basis(qs_env%tb_tblite, tmp_basis_set, element_symbol, qs_kind%xtb_parameter, occ)
1223 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
1224 CALL set_xtb_atom_param(qs_kind%xtb_parameter, occupation=occ)
1225
1226 !setting the potential for the computation
1227 zeff_correction = 0.0_dp
1228 CALL init_potential(qs_kind%all_potential, itype="BARE", &
1229 zeff=real(sum(occ), dp), zeff_correction=zeff_correction)
1230 END DO
1231 ELSE
1232 NULLIFY (ewald_env, ewald_pw)
1233 DO ikind = 1, nkind
1234 qs_kind => qs_kind_set(ikind)
1235 ! Setup proper xTB parameters
1236 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
1237 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
1238 ! Set default parameters
1239 gfn_type = dft_control%qs_control%xtb_control%gfn_type
1240 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
1241 CALL xtb_parameters_init(qs_kind%xtb_parameter, gfn_type, element_symbol, &
1242 xtb_control%parameter_file_path, xtb_control%parameter_file_name, &
1243 para_env)
1244 IF (xtb_control%do_spinpol) THEN
1245 CALL xtb_spinpol_init(qs_kind%xtb_parameter, gfn_type, element_symbol, &
1246 xtb_control%parameter_file_path, xtb_control%spinpol_param_file_name, &
1247 para_env)
1248 CALL xtb_spinpol_ext(qs_kind%xtb_parameter, gfn_type, xtb_control)
1249 END IF
1250 ! set dependent parameters
1251 CALL xtb_parameters_set(qs_kind%xtb_parameter)
1252 ! Generate basis set
1253 NULLIFY (tmp_basis_set)
1254 IF (qs_kind%xtb_parameter%z == 1) THEN
1255 ! special case hydrogen
1256 ngauss = xtb_control%h_sto_ng
1257 ELSE
1258 ngauss = xtb_control%sto_ng
1259 END IF
1260 IF (qs_kind%xtb_parameter%defined) THEN
1261 CALL init_xtb_basis(qs_kind%xtb_parameter, tmp_basis_set, ngauss)
1262 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
1263 ELSE
1264 CALL set_qs_kind(qs_kind, ghost=.true.)
1265 IF (ASSOCIATED(qs_kind%all_potential)) THEN
1266 DEALLOCATE (qs_kind%all_potential%elec_conf)
1267 DEALLOCATE (qs_kind%all_potential)
1268 END IF
1269 END IF
1270 ! potential
1271 IF (qs_kind%xtb_parameter%defined) THEN
1272 zeff_correction = 0.0_dp
1273 CALL init_potential(qs_kind%all_potential, itype="BARE", &
1274 zeff=qs_kind%xtb_parameter%zeff, zeff_correction=zeff_correction)
1275 CALL get_potential(qs_kind%all_potential, alpha_core_charge=alpha)
1276 ccore = qs_kind%xtb_parameter%zeff*sqrt((alpha/pi)**3)
1277 CALL set_potential(qs_kind%all_potential, ccore_charge=ccore)
1278 qs_kind%xtb_parameter%zeff = qs_kind%xtb_parameter%zeff - zeff_correction
1279 END IF
1280 END DO
1281 !
1282 ! set repulsive potential range
1283 !
1284 ALLOCATE (xtb_control%rcpair(nkind, nkind))
1285 CALL xtb_pp_radius(qs_kind_set, xtb_control%rcpair, xtb_control%eps_pair, xtb_control%kf)
1286 ! check for Ewald
1287 IF (xtb_control%do_ewald) THEN
1288 ALLOCATE (ewald_env)
1289 CALL ewald_env_create(ewald_env, para_env)
1290 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1291 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1292 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1293 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
1294 IF (gfn_type == 0) THEN
1295 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
1296 silent=silent, pset="EEQ", cell_periodic=cell%perd)
1297 ELSE
1298 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
1299 silent=silent, cell_periodic=cell%perd)
1300 END IF
1301 ALLOCATE (ewald_pw)
1302 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
1303 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
1304 END IF
1305 END IF
1306 END IF
1307 ! lri or ri env initialization
1308 lri_section => section_vals_get_subs_vals(qs_section, "LRIGPW")
1309 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1310 dft_control%qs_control%lri_optbas .OR. &
1311 dft_control%qs_control%method_id == do_method_rigpw) THEN
1312 CALL lri_env_init(lri_env, lri_section)
1313 CALL set_qs_env(qs_env, lri_env=lri_env)
1314 END IF
1315
1316 ! Check basis and fill in missing parts
1317 CALL check_qs_kind_set(qs_kind_set, dft_control, subsys_section=subsys_section)
1318
1319 ! Check that no all-electron potential is present if GPW or GAPW_XC
1320 CALL get_qs_kind_set(qs_kind_set, all_potential_present=all_potential_present)
1321 IF ((dft_control%qs_control%method_id == do_method_gpw) .OR. &
1322 (dft_control%qs_control%method_id == do_method_gapw_xc) .OR. &
1323 (dft_control%qs_control%method_id == do_method_ofgpw)) THEN
1324 IF (all_potential_present) THEN
1325 cpabort("All-electron calculations with GPW, GAPW_XC, and OFGPW are not implemented")
1326 END IF
1327 END IF
1328
1329 ! Check that no cneo potential is present if not GAPW
1330 CALL get_qs_kind_set(qs_kind_set, cneo_potential_present=cneo_potential_present)
1331 IF (cneo_potential_present .AND. &
1332 dft_control%qs_control%method_id /= do_method_gapw) THEN
1333 cpabort("CNEO calculations require GAPW method")
1334 END IF
1335
1336 ! DFT+U
1337 CALL get_qs_kind_set(qs_kind_set, dft_plus_u_atom_present=dft_control%dft_plus_u)
1338
1339 ! Minimum tracking linear response U and J
1340 CALL get_qs_kind_set(qs_kind_set, do_mtlr_present=dft_control%mtlr_u_j)
1341
1342 IF (dft_control%do_admm) THEN
1343 ! Check if ADMM basis is available
1344 CALL get_qs_env(qs_env, nkind=nkind)
1345 DO ikind = 1, nkind
1346 NULLIFY (aux_fit_basis)
1347 qs_kind => qs_kind_set(ikind)
1348 CALL get_qs_kind(qs_kind, basis_set=aux_fit_basis, basis_type="AUX_FIT")
1349 IF (.NOT. (ASSOCIATED(aux_fit_basis))) THEN
1350 ! AUX_FIT basis set is not available
1351 cpabort("AUX_FIT basis set is not defined. ")
1352 END IF
1353 END DO
1354 END IF
1355
1356 lribas = .false.
1357 e1terms = .false.
1358 IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1359 lribas = .true.
1360 CALL get_qs_env(qs_env, lri_env=lri_env)
1361 e1terms = lri_env%exact_1c_terms
1362 END IF
1363 IF (dft_control%qs_control%do_kg) THEN
1364 CALL section_vals_val_get(dft_section, "KG_METHOD%TNADD_METHOD", i_val=tnadd_method)
1365 IF (tnadd_method == kg_tnadd_embed_ri) lribas = .true.
1366 END IF
1367 IF (lribas) THEN
1368 ! Check if LRI_AUX basis is available, auto-generate if needed
1369 CALL get_qs_env(qs_env, nkind=nkind)
1370 DO ikind = 1, nkind
1371 NULLIFY (lri_aux_basis)
1372 qs_kind => qs_kind_set(ikind)
1373 CALL get_qs_kind(qs_kind, basis_set=lri_aux_basis, basis_type="LRI_AUX")
1374 IF (.NOT. (ASSOCIATED(lri_aux_basis))) THEN
1375 ! LRI_AUX basis set is not yet loaded
1376 CALL cp_warn(__location__, "Automatic Generation of LRI_AUX basis. "// &
1377 "This is experimental code.")
1378 ! Generate a default basis
1379 CALL create_lri_aux_basis_set(lri_aux_basis, qs_kind, dft_control%auto_basis_lri_aux, e1terms)
1380 CALL add_basis_set_to_container(qs_kind%basis_sets, lri_aux_basis, "LRI_AUX")
1381 END IF
1382 END DO
1383 END IF
1384
1385 CALL section_vals_val_get(qs_env%input, "DFT%XC%HF%RI%_SECTION_PARAMETERS_", l_val=do_ri_hfx)
1386 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF%RI%_SECTION_PARAMETERS_", &
1387 l_val=do_rpa_ri_exx)
1388 IF (do_ri_hfx .OR. do_rpa_ri_exx) THEN
1389 CALL get_qs_env(qs_env, nkind=nkind)
1390 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
1391 DO ikind = 1, nkind
1392 NULLIFY (ri_hfx_basis)
1393 qs_kind => qs_kind_set(ikind)
1394 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_hfx_basis, &
1395 basis_type="RI_HFX")
1396 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
1397 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1398 IF (dft_control%do_admm) THEN
1399 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
1400 basis_type="AUX_FIT", basis_sort=sort_basis)
1401 ELSE
1402 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
1403 basis_sort=sort_basis)
1404 END IF
1405 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HFX")
1406 END IF
1407 END DO
1408 END IF
1409
1410 IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1411 ! Check if RI_HXC basis is available, auto-generate if needed
1412 CALL get_qs_env(qs_env, nkind=nkind)
1413 DO ikind = 1, nkind
1414 NULLIFY (ri_hfx_basis)
1415 qs_kind => qs_kind_set(ikind)
1416 CALL get_qs_kind(qs_kind, basis_set=ri_hfx_basis, basis_type="RI_HXC")
1417 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
1418 ! Generate a default basis
1419 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hxc)
1420 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HXC")
1421 END IF
1422 END DO
1423 END IF
1424
1425 ! Harris method
1426 NULLIFY (harris_env)
1427 CALL section_vals_val_get(dft_section, "HARRIS_METHOD%_SECTION_PARAMETERS_", &
1428 l_val=qs_env%harris_method)
1429 harris_section => section_vals_get_subs_vals(dft_section, "HARRIS_METHOD")
1430 CALL harris_env_create(qs_env, harris_env, harris_section)
1431 CALL set_qs_env(qs_env, harris_env=harris_env)
1432 !
1433 IF (qs_env%harris_method) THEN
1434 CALL get_qs_env(qs_env, nkind=nkind)
1435 ! Check if RI_HXC basis is available, auto-generate if needed
1436 DO ikind = 1, nkind
1437 NULLIFY (tmp_basis_set)
1438 qs_kind => qs_kind_set(ikind)
1439 CALL get_qs_kind(qs_kind, basis_set=rhoin_basis, basis_type="RHOIN")
1440 IF (.NOT. (ASSOCIATED(rhoin_basis))) THEN
1441 ! Generate a default basis
1442 CALL create_ri_aux_basis_set(tmp_basis_set, qs_kind, dft_control%auto_basis_ri_hxc)
1443 IF (qs_env%harris_env%density_source == hden_atomic) THEN
1444 CALL create_primitive_basis_set(tmp_basis_set, rhoin_basis, lmax=0)
1445 CALL deallocate_gto_basis_set(tmp_basis_set)
1446 ELSE
1447 rhoin_basis => tmp_basis_set
1448 END IF
1449 CALL add_basis_set_to_container(qs_kind%basis_sets, rhoin_basis, "RHOIN")
1450 END IF
1451 END DO
1452 END IF
1453
1454 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
1455 CALL section_vals_get(mp2_section, explicit=mp2_present)
1456 IF (mp2_present) THEN
1457
1458 ! basis should be sorted for imaginary time RPA/GW
1459 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
1460 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
1461 l_val=do_wfc_im_time)
1462
1463 IF (do_wfc_im_time .AND. sort_basis /= basis_sort_zet) THEN
1464 CALL cp_warn(__location__, &
1465 "Low-scaling RPA requires SORT_BASIS EXP keyword (in DFT input section) for good performance")
1466 END IF
1467
1468 ! Check if RI_AUX basis (for MP2/RPA) is given, auto-generate if not
1469 CALL mp2_env_create(qs_env%mp2_env)
1470 CALL get_qs_env(qs_env, mp2_env=mp2_env, nkind=nkind)
1471 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", l_val=do_ri_mp2)
1472 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", l_val=do_ri_sos_mp2)
1473 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", l_val=do_ri_rpa)
1474 IF (do_ri_mp2 .OR. do_ri_sos_mp2 .OR. do_ri_rpa) THEN
1475 DO ikind = 1, nkind
1476 NULLIFY (ri_aux_basis_set)
1477 qs_kind => qs_kind_set(ikind)
1478 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_aux_basis_set, &
1479 basis_type="RI_AUX")
1480 IF (.NOT. (ASSOCIATED(ri_aux_basis_set))) THEN
1481 ! RI_AUX basis set is not yet loaded
1482 ! Generate a default basis
1483 CALL create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, dft_control%auto_basis_ri_aux, basis_sort=sort_basis)
1484 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_aux_basis_set, "RI_AUX")
1485 ! Add a flag, which allows to check if the basis was generated
1486 ! when applying ERI_METHOD OS to mp2, ri-rpa, gw etc
1487 qs_env%mp2_env%ri_aux_auto_generated = .true.
1488 END IF
1489 END DO
1490 END IF
1491
1492 END IF
1493
1494 IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1495 ! Check if RI_XAS basis is given, auto-generate if not
1496 CALL get_qs_env(qs_env, nkind=nkind)
1497 DO ikind = 1, nkind
1498 NULLIFY (ri_xas_basis)
1499 qs_kind => qs_kind_set(ikind)
1500 CALL get_qs_kind(qs_kind, basis_set=ri_xas_basis, basis_type="RI_XAS")
1501 IF (.NOT. ASSOCIATED(ri_xas_basis)) THEN
1502 ! Generate a default basis
1503 CALL create_ri_aux_basis_set(ri_xas_basis, qs_kind, dft_control%auto_basis_ri_xas)
1504 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_xas_basis, "RI_XAS")
1505 END IF
1506 END DO
1507 END IF
1508
1509 ! Initialize the spherical harmonics and the orbital transformation matrices
1510 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto, maxlppl=maxlppl, maxlppnl=maxlppnl)
1511
1512 ! CNEO nuclear basis contributes to GAPW rho0
1513 IF (cneo_potential_present) THEN
1514 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_nuc, basis_type="NUC")
1515 maxlgto = max(maxlgto, maxlgto_nuc)
1516 END IF
1517 lmax_sphere = dft_control%qs_control%gapw_control%lmax_sphere
1518 IF (lmax_sphere < 0) THEN
1519 lmax_sphere = 2*maxlgto
1520 dft_control%qs_control%gapw_control%lmax_sphere = lmax_sphere
1521 END IF
1522 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
1523 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="LRI_AUX")
1524 !take maxlgto from lri basis if larger (usually)
1525 maxlgto = max(maxlgto, maxlgto_lri)
1526 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1527 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_HXC")
1528 maxlgto = max(maxlgto, maxlgto_lri)
1529 END IF
1530 IF (dft_control%do_xas_tdp_calculation .OR. qs_env%do_rixs) THEN
1531 !done as a precaution
1532 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_XAS")
1533 maxlgto = max(maxlgto, maxlgto_lri)
1534 END IF
1535 maxl = max(2*maxlgto, maxlppl, maxlppnl, lmax_sphere) + 1
1536
1537 CALL init_orbital_pointers(maxl)
1538
1539 CALL init_spherical_harmonics(maxl, 0)
1540
1541 ! Initialise the qs_kind_set
1542 CALL init_qs_kind_set(qs_kind_set)
1543
1544 ! Initialise GAPW soft basis and projectors
1545 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1546 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1547 qs_control => dft_control%qs_control
1548 CALL init_gapw_basis_set(qs_kind_set, qs_control, qs_env%input)
1549 END IF
1550
1551 ! Initialise CNEO nuclear soft basis
1552 IF (cneo_potential_present) THEN
1553 CALL init_cneo_basis_set(qs_kind_set, qs_control)
1554 END IF
1555
1556 ! Initialize the pretabulation for the calculation of the
1557 ! incomplete Gamma function F_n(t) after McMurchie-Davidson
1558 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1559 maxl = max(3*maxlgto + 1, 0)
1560 CALL init_md_ftable(maxl)
1561
1562 ! Initialize the atomic interaction radii
1563 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1564 !
1565 IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1566 IF (.NOT. dft_control%qs_control%xtb_control%do_tblite) THEN
1567 ! cutoff radius
1568 CALL get_qs_env(qs_env, nkind=nkind)
1569 DO ikind = 1, nkind
1570 qs_kind => qs_kind_set(ikind)
1571 IF (qs_kind%xtb_parameter%defined) THEN
1572 CALL get_qs_kind(qs_kind, basis_set=tmp_basis_set)
1573 rcut = xtb_control%coulomb_sr_cut
1574 fxx = 2.0_dp*xtb_control%coulomb_sr_eps*qs_kind%xtb_parameter%eta**2
1575 fxx = 0.80_dp*(1.0_dp/fxx)**0.3333_dp
1576 rcut = min(rcut, xtb_control%coulomb_sr_cut)
1577 qs_kind%xtb_parameter%rcut = min(rcut, fxx)
1578 ELSE
1579 qs_kind%xtb_parameter%rcut = 0.0_dp
1580 END IF
1581 END DO
1582 END IF
1583 END IF
1584
1585 IF (.NOT. be_silent) THEN
1586 CALL write_pgf_orb_radii("orb", atomic_kind_set, qs_kind_set, subsys_section)
1587 CALL write_pgf_orb_radii("aux", atomic_kind_set, qs_kind_set, subsys_section)
1588 CALL write_pgf_orb_radii("lri", atomic_kind_set, qs_kind_set, subsys_section)
1589 CALL write_pgf_orb_radii("nuc", atomic_kind_set, qs_kind_set, subsys_section)
1590 CALL write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
1591 CALL write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1592 CALL write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1593 CALL write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
1594 END IF
1595
1596 ! Distribute molecules and atoms using the new data structures
1597 CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1598 particle_set=particle_set, &
1599 local_particles=local_particles, &
1600 molecule_kind_set=molecule_kind_set, &
1601 molecule_set=molecule_set, &
1602 local_molecules=local_molecules, &
1603 force_env_section=qs_env%input)
1604
1605 ! SCF parameters
1606 ALLOCATE (scf_control)
1607 ! set (non)-self consistency
1608 IF (dft_control%qs_control%dftb) THEN
1609 scf_control%non_selfconsistent = .NOT. dft_control%qs_control%dftb_control%self_consistent
1610 END IF
1611 IF (dft_control%qs_control%xtb) THEN
1612 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1613 scf_control%non_selfconsistent = .false.
1614 ELSE
1615 scf_control%non_selfconsistent = (dft_control%qs_control%xtb_control%gfn_type == 0)
1616 END IF
1617 END IF
1618 IF (qs_env%harris_method) THEN
1619 scf_control%non_selfconsistent = .true.
1620 END IF
1621 CALL scf_c_create(scf_control)
1622 CALL scf_c_read_parameters(scf_control, dft_section)
1623 IF (scf_control%gce%do_gce) THEN
1624 IF (.NOT. all(cell%perd == 1)) THEN
1625 cpabort("Grand canonical SCF is only implemented for 3D periodic calculations.")
1626 END IF
1627 IF (.NOT. scf_control%smear%do_smear) THEN
1628 cpabort("Grand canonical SCF requires smearing.")
1629 END IF
1630 IF (scf_control%smear%method /= smear_fermi_dirac) THEN
1631 cpabort("Grand canonical SCF is only implemented for Fermi-Dirac way of smearing.")
1632 END IF
1633 IF (scf_control%use_ot .OR. .NOT. scf_control%use_diag .OR. &
1634 scf_control%diagonalization%method == diag_ot) THEN
1635 CALL cp_abort(__location__, &
1636 "Grand canonical SCF requires standard diagonalization. "// &
1637 "It is not implemented with OT.")
1638 END IF
1639 END IF
1640 IF (.NOT. dft_control%qs_control%do_ls_scf) THEN
1641 SELECT CASE (dft_control%qs_control%method_id)
1642 CASE (do_method_dftb)
1643 IF (dft_control%qs_control%dftb_control%tblite_scc_mixer == tblite_scc_mixer_tblite) THEN
1644 scf_control%max_scf = dft_control%qs_control%dftb_control%tblite_mixer_iterations
1645 END IF
1646 CASE (do_method_xtb)
1647 IF (dft_control%qs_control%xtb_control%tblite_scc_mixer == tblite_scc_mixer_tblite) THEN
1648 scf_control%max_scf = dft_control%qs_control%xtb_control%tblite_mixer_iterations
1649 END IF
1650 END SELECT
1651 END IF
1652
1653 ! Allocate the data structure for Quickstep energies
1654 CALL allocate_qs_energy(energy)
1655
1656 ! Check for orthogonal basis
1657 has_unit_metric = .false.
1658 IF (dft_control%qs_control%semi_empirical) THEN
1659 IF (dft_control%qs_control%se_control%orthogonal_basis) has_unit_metric = .true.
1660 END IF
1661 IF (dft_control%qs_control%dftb) THEN
1662 IF (dft_control%qs_control%dftb_control%orthogonal_basis) has_unit_metric = .true.
1663 END IF
1664 CALL set_qs_env(qs_env, has_unit_metric=has_unit_metric)
1665
1666 ! MTLR mandates the use of use_guess extrapolation
1667 IF (dft_control%mtlr_u_j) THEN
1668 dft_control%qs_control%wf_interpolation_method_nr = &
1669 wfi_use_guess_method_nr
1670 END IF
1671
1672 ! Activate the interpolation
1673 CALL wfi_create(wf_history, &
1674 interpolation_method_nr= &
1675 dft_control%qs_control%wf_interpolation_method_nr, &
1676 extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
1677 has_unit_metric=has_unit_metric)
1678
1679 ! Set the current Quickstep environment
1680 CALL set_qs_env(qs_env=qs_env, &
1681 scf_control=scf_control, &
1682 wf_history=wf_history)
1683
1684 CALL qs_subsys_set(subsys, &
1685 cell_ref=cell_ref, &
1686 use_ref_cell=use_ref_cell, &
1687 energy=energy, &
1688 force=force)
1689
1690 CALL get_qs_env(qs_env, ks_env=ks_env)
1691 CALL set_ks_env(ks_env, dft_control=dft_control)
1692
1693 CALL qs_subsys_set(subsys, local_molecules=local_molecules, &
1694 local_particles=local_particles, cell=cell)
1695
1696 CALL distribution_1d_release(local_particles)
1697 CALL distribution_1d_release(local_molecules)
1698 CALL wfi_release(wf_history)
1699
1700 CALL get_qs_env(qs_env=qs_env, &
1701 atomic_kind_set=atomic_kind_set, &
1702 dft_control=dft_control, &
1703 scf_control=scf_control)
1704
1705 ! Decide what conditions need mo_derivs
1706 ! right now, this only appears to be OT
1707 IF (dft_control%qs_control%do_ls_scf .OR. &
1708 dft_control%qs_control%do_almo_scf) THEN
1709 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1710 ELSE
1711 IF (scf_control%use_ot) THEN
1712 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.true.)
1713 ELSE
1714 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1715 END IF
1716 END IF
1717
1718 ! XXXXXXX this is backwards XXXXXXXX
1719 IF (dft_control%qs_control%xtb_control%do_tblite .AND. .NOT. scf_control%use_ot) THEN
1720 IF (.NOT. scf_control%smear%do_smear) THEN
1721 ! set tblite default smearing
1722 scf_control%smear%do_smear = .true.
1723 scf_control%smear%method = smear_fermi_dirac
1724 scf_control%smear%electronic_temperature = 300._dp/kelvin
1725 scf_control%smear%eps_fermi_dirac = 1.e-6_dp
1726 END IF
1727 END IF
1728 dft_control%smear = scf_control%smear%do_smear
1729
1730 ! Periodic efield needs equal occupation and orbital gradients
1731 IF (.NOT. (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb)) THEN
1732 IF (dft_control%apply_period_efield) THEN
1733 CALL get_qs_env(qs_env=qs_env, requires_mo_derivs=orb_gradient)
1734 IF (.NOT. orb_gradient) THEN
1735 CALL cp_abort(__location__, "Periodic Efield needs orbital gradient and direct optimization."// &
1736 " Use the OT optimization method.")
1737 END IF
1738 IF (dft_control%smear) THEN
1739 CALL cp_abort(__location__, "Periodic Efield needs equal occupation numbers."// &
1740 " Smearing option is not possible.")
1741 END IF
1742 END IF
1743 END IF
1744
1745 ! Initialize the GAPW local densities and potentials
1746 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1747 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1748 ! Allocate and initialize the set of atomic densities
1749 NULLIFY (rho_atom_set)
1750 gapw_control => dft_control%qs_control%gapw_control
1751 CALL init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
1752 CALL set_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
1753 IF (dft_control%qs_control%method_id /= do_method_gapw_xc) THEN
1754 CALL get_qs_env(qs_env=qs_env, local_rho_set=local_rho_set, natom=natom)
1755 ! Allocate and initialize the compensation density rho0
1756 CALL init_rho0(local_rho_set, qs_env, gapw_control)
1757 ! Allocate and Initialize the local coulomb term
1758 CALL init_coulomb_local(qs_env%hartree_local, natom)
1759 END IF
1760 ! NLCC
1761 CALL init_gapw_nlcc(qs_kind_set)
1762 ! Accurate XC integration
1763 IF (gapw_control%accurate_xcint) THEN
1764 cpassert(.NOT. ASSOCIATED(gapw_control%aw))
1765 CALL get_qs_env(qs_env, nkind=nkind)
1766 ALLOCATE (gapw_control%aw(nkind))
1767 alpha = gapw_control%aweights
1768 DO ikind = 1, nkind
1769 qs_kind => qs_kind_set(ikind)
1770 CALL get_qs_kind(qs_kind, hard_radius=rc, paw_atom=paw_atom)
1771 IF (paw_atom) THEN
1772 gapw_control%aw(ikind) = alpha*(1.2_dp/rc)**2
1773 ELSE
1774 gapw_control%aw(ikind) = 0.0_dp
1775 END IF
1776 END DO
1777 END IF
1778 ELSE IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1779 ! allocate local ri environment
1780 ! nothing to do here?
1781 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1782 ! allocate ri environment
1783 ! nothing to do here?
1784 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1785 NULLIFY (se_store_int_env, se_nddo_mpole, se_nonbond_env)
1786 natom = SIZE(particle_set)
1787 se_section => section_vals_get_subs_vals(qs_section, "SE")
1788 se_control => dft_control%qs_control%se_control
1789
1790 ! Make the cutoff radii choice a bit smarter
1791 CALL se_cutoff_compatible(se_control, se_section, cell, output_unit)
1792
1793 SELECT CASE (dft_control%qs_control%method_id)
1794 CASE DEFAULT
1795 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1796 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1797 ! Neighbor lists have to be MAX(interaction range, orbital range)
1798 ! set new kind radius
1799 CALL init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
1800 END SELECT
1801 ! Initialize to zero the max multipole to treat in the EWALD scheme..
1802 se_control%max_multipole = do_multipole_none
1803 ! check for Ewald
1804 IF (se_control%do_ewald .OR. se_control%do_ewald_gks) THEN
1805 ALLOCATE (ewald_env)
1806 CALL ewald_env_create(ewald_env, para_env)
1807 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1808 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1809 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1810 print_section => section_vals_get_subs_vals(qs_env%input, &
1811 "PRINT%GRID_INFORMATION")
1812 CALL read_ewald_section(ewald_env, ewald_section)
1813 ! Create ewald grids
1814 ALLOCATE (ewald_pw)
1815 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, &
1816 print_section=print_section)
1817 ! Initialize ewald grids
1818 CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
1819 ! Setup the nonbond environment (real space part of Ewald)
1820 CALL ewald_env_get(ewald_env, rcut=ewald_rcut)
1821 ! Setup the maximum level of multipoles to be treated in the periodic SE scheme
1822 IF (se_control%do_ewald) THEN
1823 CALL ewald_env_get(ewald_env, max_multipole=se_control%max_multipole)
1824 END IF
1825 CALL section_vals_val_get(se_section, "NEIGHBOR_LISTS%VERLET_SKIN", &
1826 r_val=verlet_skin)
1827 ALLOCATE (se_nonbond_env)
1828 CALL fist_nonbond_env_create(se_nonbond_env, atomic_kind_set, do_nonbonded=.true., &
1829 do_electrostatics=.true., verlet_skin=verlet_skin, ewald_rcut=ewald_rcut, &
1830 ei_scale14=0.0_dp, vdw_scale14=0.0_dp, shift_cutoff=.false.)
1831 ! Create and Setup NDDO multipole environment
1832 CALL nddo_mpole_setup(se_nddo_mpole, natom)
1833 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw, &
1834 se_nonbond_env=se_nonbond_env, se_nddo_mpole=se_nddo_mpole)
1835 ! Handle the residual integral part 1/R^3
1836 CALL semi_empirical_expns3_setup(qs_kind_set, se_control, &
1837 dft_control%qs_control%method_id)
1838 END IF
1839 ! Taper function
1840 CALL se_taper_create(se_taper, se_control%integral_screening, se_control%do_ewald, &
1841 se_control%taper_cou, se_control%range_cou, &
1842 se_control%taper_exc, se_control%range_exc, &
1843 se_control%taper_scr, se_control%range_scr, &
1844 se_control%taper_lrc, se_control%range_lrc)
1845 CALL set_qs_env(qs_env, se_taper=se_taper)
1846 ! Store integral environment
1847 CALL semi_empirical_si_create(se_store_int_env, se_section)
1848 CALL set_qs_env(qs_env, se_store_int_env=se_store_int_env)
1849 END IF
1850
1851 ! Initialize possible dispersion parameters
1852 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1853 dft_control%qs_control%method_id == do_method_gapw .OR. &
1854 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1855 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1856 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1857 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1858 ALLOCATE (dispersion_env)
1859 NULLIFY (xc_section)
1860 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1861 CALL qs_dispersion_env_set(dispersion_env, xc_section)
1862 IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
1863 NULLIFY (pp_section)
1864 pp_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%PAIR_POTENTIAL")
1865 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
1866 ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
1867 NULLIFY (nl_section)
1868 nl_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%NON_LOCAL")
1869 CALL qs_dispersion_nonloc_init(dispersion_env, para_env)
1870 END IF
1871 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1872 ELSE IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1873 ALLOCATE (dispersion_env)
1874 ! set general defaults
1875 dispersion_env%doabc = .false.
1876 dispersion_env%c9cnst = .false.
1877 dispersion_env%lrc = .false.
1878 dispersion_env%srb = .false.
1879 dispersion_env%verbose = .false.
1880 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1881 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1882 dispersion_env%d3_exclude_pair)
1883 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1884 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1885 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1886 IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3) THEN
1887 dispersion_env%type = xc_vdw_fun_pairpot
1888 dispersion_env%pp_type = vdw_pairpot_dftd3
1889 dispersion_env%eps_cn = dftb_control%epscn
1890 dispersion_env%s6 = dftb_control%sd3(1)
1891 dispersion_env%sr6 = dftb_control%sd3(2)
1892 dispersion_env%s8 = dftb_control%sd3(3)
1893 dispersion_env%domol = .false.
1894 dispersion_env%kgc8 = 0._dp
1895 dispersion_env%rc_disp = dftb_control%rcdisp
1896 dispersion_env%exp_pre = 0._dp
1897 dispersion_env%scaling = 0._dp
1898 dispersion_env%nd3_exclude_pair = 0
1899 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1900 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1901 ELSE IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3bj) THEN
1902 dispersion_env%type = xc_vdw_fun_pairpot
1903 dispersion_env%pp_type = vdw_pairpot_dftd3bj
1904 dispersion_env%eps_cn = dftb_control%epscn
1905 dispersion_env%s6 = dftb_control%sd3bj(1)
1906 dispersion_env%a1 = dftb_control%sd3bj(2)
1907 dispersion_env%s8 = dftb_control%sd3bj(3)
1908 dispersion_env%a2 = dftb_control%sd3bj(4)
1909 dispersion_env%domol = .false.
1910 dispersion_env%kgc8 = 0._dp
1911 dispersion_env%rc_disp = dftb_control%rcdisp
1912 dispersion_env%exp_pre = 0._dp
1913 dispersion_env%scaling = 0._dp
1914 dispersion_env%nd3_exclude_pair = 0
1915 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1916 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1917 ELSE IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d2) THEN
1918 dispersion_env%type = xc_vdw_fun_pairpot
1919 dispersion_env%pp_type = vdw_pairpot_dftd2
1920 dispersion_env%exp_pre = dftb_control%exp_pre
1921 dispersion_env%scaling = dftb_control%scaling
1922 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1923 dispersion_env%rc_disp = dftb_control%rcdisp
1924 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1925 ELSE
1926 dispersion_env%type = xc_vdw_fun_none
1927 END IF
1928 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1929 ELSE IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1930 IF (.NOT. (dft_control%qs_control%xtb_control%do_tblite)) THEN
1931 ALLOCATE (dispersion_env)
1932 ! set general defaults
1933 dispersion_env%doabc = .false.
1934 dispersion_env%c9cnst = .false.
1935 dispersion_env%lrc = .false.
1936 dispersion_env%srb = .false.
1937 dispersion_env%verbose = .false.
1938 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, &
1939 dispersion_env%r0ab, dispersion_env%rcov, &
1940 dispersion_env%r2r4, dispersion_env%cn, &
1941 dispersion_env%cnkind, dispersion_env%cnlist, &
1942 dispersion_env%d3_exclude_pair)
1943 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1944 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1945 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1946 dispersion_env%type = xc_vdw_fun_pairpot
1947 dispersion_env%eps_cn = xtb_control%epscn
1948 dispersion_env%s6 = xtb_control%s6
1949 dispersion_env%s8 = xtb_control%s8
1950 dispersion_env%a1 = xtb_control%a1
1951 dispersion_env%a2 = xtb_control%a2
1952 dispersion_env%domol = .false.
1953 dispersion_env%kgc8 = 0._dp
1954 dispersion_env%rc_disp = xtb_control%rcdisp
1955 dispersion_env%rc_d4 = xtb_control%rcdisp
1956 dispersion_env%exp_pre = 0._dp
1957 dispersion_env%scaling = 0._dp
1958 dispersion_env%nd3_exclude_pair = 0
1959 dispersion_env%parameter_file_name = xtb_control%dispersion_parameter_file
1960 !
1961 SELECT CASE (xtb_control%vdw_type)
1962 CASE (xtb_vdw_type_none, xtb_vdw_type_d3)
1963 dispersion_env%pp_type = vdw_pairpot_dftd3bj
1964 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1965 IF (xtb_control%vdw_type == xtb_vdw_type_none) dispersion_env%type = xc_vdw_fun_none
1966 CASE (xtb_vdw_type_d4)
1967 dispersion_env%pp_type = vdw_pairpot_dftd4
1968 dispersion_env%ref_functional = "none"
1969 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, &
1970 dispersion_env, para_env=para_env)
1971 dispersion_env%cnfun = 2
1972 CASE DEFAULT
1973 cpabort("vdw type")
1974 END SELECT
1975 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1976 END IF
1977 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1978 ALLOCATE (dispersion_env)
1979 ! set general defaults
1980 dispersion_env%doabc = .false.
1981 dispersion_env%c9cnst = .false.
1982 dispersion_env%lrc = .false.
1983 dispersion_env%srb = .false.
1984 dispersion_env%verbose = .false.
1985 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1986 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1987 dispersion_env%d3_exclude_pair)
1988 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1989 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1990 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1991 IF (se_control%dispersion) THEN
1992 dispersion_env%type = xc_vdw_fun_pairpot
1993 dispersion_env%pp_type = vdw_pairpot_dftd3
1994 dispersion_env%eps_cn = se_control%epscn
1995 dispersion_env%s6 = se_control%sd3(1)
1996 dispersion_env%sr6 = se_control%sd3(2)
1997 dispersion_env%s8 = se_control%sd3(3)
1998 dispersion_env%domol = .false.
1999 dispersion_env%kgc8 = 0._dp
2000 dispersion_env%rc_disp = se_control%rcdisp
2001 dispersion_env%exp_pre = 0._dp
2002 dispersion_env%scaling = 0._dp
2003 dispersion_env%nd3_exclude_pair = 0
2004 dispersion_env%parameter_file_name = se_control%dispersion_parameter_file
2005 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
2006 ELSE
2007 dispersion_env%type = xc_vdw_fun_none
2008 END IF
2009 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
2010 END IF
2011
2012 ! Initialize possible geomertical counterpoise correction potential
2013 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
2014 dft_control%qs_control%method_id == do_method_gapw .OR. &
2015 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
2016 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
2017 dft_control%qs_control%method_id == do_method_rigpw .OR. &
2018 dft_control%qs_control%method_id == do_method_ofgpw) THEN
2019 ALLOCATE (gcp_env)
2020 NULLIFY (xc_section)
2021 xc_section => section_vals_get_subs_vals(dft_section, "XC")
2022 CALL qs_gcp_env_set(gcp_env, xc_section)
2023 CALL qs_gcp_init(qs_env, gcp_env)
2024 CALL set_qs_env(qs_env, gcp_env=gcp_env)
2025 END IF
2026
2027 ! Allocate the MO data types
2028 CALL get_qs_kind_set(qs_kind_set, nsgf=n_ao, nelectron=nelectron)
2029
2030 ! The total number of electrons
2031 IF (PRESENT(charge)) THEN
2032 dft_control%charge = charge
2033 nelectron = nelectron - dft_control%charge
2034 ELSE
2035 nelectron = nelectron - dft_control%charge
2036 END IF
2037
2038 IF (dft_control%multiplicity == 0) THEN
2039 IF (modulo(nelectron, 2) == 0) THEN
2040 dft_control%multiplicity = 1
2041 ELSE
2042 dft_control%multiplicity = 2
2043 END IF
2044 END IF
2045
2046 multiplicity = dft_control%multiplicity
2047
2048 IF (PRESENT(multip)) THEN
2049 multiplicity = multip
2050 END IF
2051
2052 IF ((dft_control%nspins < 1) .OR. (dft_control%nspins > 2)) THEN
2053 cpabort("nspins should be 1 or 2 for the time being ...")
2054 END IF
2055
2056 IF ((modulo(nelectron, 2) /= 0) .AND. (dft_control%nspins == 1)) THEN
2057 IF (.NOT. dft_control%qs_control%ofgpw .AND. .NOT. dft_control%smear) THEN
2058 cpabort("Use the LSD option for an odd number of electrons")
2059 END IF
2060 END IF
2061
2062 ! The transition potential method to calculate XAS needs LSD
2063 IF (dft_control%do_xas_calculation) THEN
2064 IF (dft_control%nspins == 1) THEN
2065 cpabort("Use the LSD option for XAS with transition potential")
2066 END IF
2067 END IF
2068
2069 ! assigning the number of states per spin initial version, not yet very
2070 ! general. Should work for an even number of electrons and a single
2071 ! additional electron this set of options that requires full matrices,
2072 ! however, makes things a bit ugly right now.... we try to make a
2073 ! distinction between the number of electrons per spin and the number of
2074 ! MOs per spin this should allow the use of fractional occupations later on
2075 IF (dft_control%qs_control%ofgpw) THEN
2076
2077 IF (dft_control%nspins == 1) THEN
2078 maxocc = nelectron
2079 nelectron_spin(1) = nelectron
2080 nelectron_spin(2) = 0
2081 n_mo(1) = 1
2082 n_mo(2) = 0
2083 ELSE
2084 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
2085 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
2086 IF (nelectron_spin(1) < 0) THEN
2087 cpabort("LSD: too few electrons for this multiplicity")
2088 END IF
2089 maxocc = maxval(nelectron_spin)
2090 n_mo(1) = min(nelectron_spin(1), 1)
2091 n_mo(2) = min(nelectron_spin(2), 1)
2092 END IF
2093
2094 ELSE
2095
2096 IF (dft_control%nspins == 1) THEN
2097 maxocc = 2.0_dp
2098 nelectron_spin(1) = nelectron
2099 nelectron_spin(2) = 0
2100 IF (modulo(nelectron, 2) == 0) THEN
2101 n_mo(1) = nelectron/2
2102 ELSE
2103 n_mo(1) = int(nelectron/2._dp) + 1
2104 END IF
2105 n_mo(2) = 0
2106 ELSE
2107 maxocc = 1.0_dp
2108
2109 ! The simplist spin distribution is written here. Special cases will
2110 ! need additional user input
2111 IF (modulo(nelectron + multiplicity - 1, 2) /= 0) THEN
2112 cpabort("LSD: try to use a different multiplicity")
2113 END IF
2114
2115 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
2116 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
2117
2118 IF (nelectron_spin(2) < 0) THEN
2119 cpabort("LSD: too few electrons for this multiplicity")
2120 END IF
2121
2122 n_mo(1) = nelectron_spin(1)
2123 n_mo(2) = nelectron_spin(2)
2124
2125 END IF
2126
2127 END IF
2128
2129 ! Read the total_zeff_corr here [SGh]
2130 CALL get_qs_kind_set(qs_kind_set, total_zeff_corr=total_zeff_corr)
2131 ! store it in qs_env
2132 qs_env%total_zeff_corr = total_zeff_corr
2133
2134 ! Store the number of electrons once and for all
2135 CALL qs_subsys_set(subsys, &
2136 nelectron_total=nelectron, &
2137 nelectron_spin=nelectron_spin)
2138
2139 ! Ensure that all orbitals requested for printout are added even
2140 ! if the keyword ADDED_MOS was not specified or set properly
2141 mo_index_range => section_get_ivals(dft_section, "PRINT%MO%MO_INDEX_RANGE")
2142 cpassert(ASSOCIATED(mo_index_range))
2143 IF (all(mo_index_range > 0)) THEN
2144 IF (mo_index_range(1) > mo_index_range(2)) THEN
2145 CALL cp_abort(__location__, &
2146 "The upper orbital index ("// &
2147 trim(adjustl(cp_to_string(mo_index_range(2))))// &
2148 ") of the MO_INDEX_RANGE should be equal or larger "// &
2149 "than the lower orbital index ("// &
2150 trim(adjustl(cp_to_string(mo_index_range(1))))// &
2151 ") for printout.")
2152 END IF
2153 ! Adapt ADDED_MOS automatically if needed for printout
2154 IF (.NOT. scf_control%use_ot) THEN
2155 scf_control%added_mos(1) = min(max(scf_control%added_mos(1), &
2156 mo_index_range(2) - n_mo(1)), &
2157 n_ao - n_mo(1))
2158 IF (dft_control%nspins == 2) THEN
2159 scf_control%added_mos(2) = min(max(scf_control%added_mos(2), &
2160 mo_index_range(2) - n_mo(2)), &
2161 n_ao - n_mo(2))
2162 END IF
2163 END IF
2164 ELSE IF (mo_index_range(2) < 0) THEN
2165 IF (.NOT. scf_control%use_ot) THEN
2166 ! Add all available orbitals
2167 scf_control%added_mos(1) = n_ao - n_mo(1)
2168 IF (dft_control%nspins == 2) THEN
2169 ! Ensure the same number for the spin-down (beta) orbitals
2170 scf_control%added_mos(2) = n_ao - n_mo(2)
2171 END IF
2172 END IF
2173 END IF
2174
2175 nlumo_dos = section_get_ival(dft_section, "PRINT%DOS%NLUMO")
2176 nlumo_molden = section_get_ival(dft_section, "PRINT%MO_MOLDEN%NLUMO")
2177 nlumo_required = max(nlumo_dos, nlumo_molden)
2178 IF (nlumo_dos == -1 .OR. nlumo_molden == -1) nlumo_required = -1
2179 IF (.NOT. scf_control%use_ot .AND. nlumo_required /= 0) THEN
2180 IF (nlumo_required == -1) THEN
2181 IF (scf_control%added_mos(1) /= -1 .OR. &
2182 (dft_control%nspins == 2 .AND. scf_control%added_mos(2) /= -1)) THEN
2183 CALL cp_warn(__location__, &
2184 "NLUMO requested by DOS/PDOS/Molden exceeds SCF%ADDED_MOS. "// &
2185 "For diagonalization calculations, SCF%ADDED_MOS is "// &
2186 "increased to provide the requested unoccupied orbitals.")
2187 END IF
2188 scf_control%added_mos(1) = -1
2189 IF (dft_control%nspins == 2) scf_control%added_mos(2) = -1
2190 ELSE
2191 IF (scf_control%added_mos(1) >= 0 .AND. &
2192 nlumo_required > scf_control%added_mos(1)) THEN
2193 CALL cp_warn(__location__, &
2194 "NLUMO requested by DOS/PDOS/Molden exceeds SCF%ADDED_MOS. "// &
2195 "For diagonalization calculations, SCF%ADDED_MOS is "// &
2196 "increased to provide the requested unoccupied orbitals.")
2197 scf_control%added_mos(1) = nlumo_required
2198 END IF
2199 IF (dft_control%nspins == 2 .AND. scf_control%added_mos(2) > 0 .AND. &
2200 nlumo_required > scf_control%added_mos(2)) THEN
2201 scf_control%added_mos(2) = nlumo_required
2202 END IF
2203 END IF
2204 END IF
2205
2206 IF (dft_control%nspins == 2) THEN
2207 ! Check and set number of added (unoccupied) orbitals for beta spin
2208 IF (scf_control%added_mos(2) < 0) THEN
2209 n_mo_add = n_ao - n_mo(2) ! use all available MOs
2210 ELSE IF (scf_control%added_mos(2) > 0) THEN
2211 n_mo_add = scf_control%added_mos(2)
2212 ELSE
2213 n_mo_add = scf_control%added_mos(1)
2214 END IF
2215 IF (n_mo_add > n_ao - n_mo(2)) THEN
2216 cpwarn("More ADDED_MOs requested for beta spin than available.")
2217 END IF
2218 scf_control%added_mos(2) = min(n_mo_add, n_ao - n_mo(2))
2219 n_mo(2) = n_mo(2) + scf_control%added_mos(2)
2220 END IF
2221
2222 ! proceed alpha orbitals after the beta orbitals; this is essential to avoid
2223 ! reduction in the number of available unoccupied molecular orbitals.
2224 ! E.g. n_ao = 10, nelectrons = 10, multiplicity = 3 implies n_mo(1) = 6, n_mo(2) = 4;
2225 ! added_mos(1:2) = (6,undef) should increase the number of molecular orbitals as
2226 ! n_mo(1) = min(n_ao, n_mo(1) + added_mos(1)) = 10, n_mo(2) = 10.
2227 ! However, if we try to proceed alpha orbitals first, this leads us n_mo(1:2) = (10,8)
2228 ! due to the following assignment instruction above:
2229 ! IF (scf_control%added_mos(2) > 0) THEN ... ELSE; n_mo_add = scf_control%added_mos(1); END IF
2230 IF (dft_control%qs_control%xtb_control%do_tblite .AND. .NOT. scf_control%use_ot) THEN
2231 scf_control%added_mos(1) = n_ao - n_mo(1) ! tblite needs all MO's
2232 ELSE IF (scf_control%added_mos(1) < 0) THEN
2233 scf_control%added_mos(1) = n_ao - n_mo(1) ! use all available MOs
2234 ELSE IF (scf_control%added_mos(1) > n_ao - n_mo(1)) THEN
2235 CALL cp_warn(__location__, &
2236 "More added MOs requested than available. "// &
2237 "The full set of unoccupied MOs will be used. "// &
2238 "Use 'ADDED_MOS -1' to always use all available MOs "// &
2239 "and to get rid of this warning.")
2240 END IF
2241 scf_control%added_mos(1) = min(scf_control%added_mos(1), n_ao - n_mo(1))
2242 n_mo(1) = n_mo(1) + scf_control%added_mos(1)
2243
2244 IF (dft_control%nspins == 2) THEN
2245 IF (n_mo(2) > n_mo(1)) THEN
2246 CALL cp_warn(__location__, &
2247 "More beta than alpha MOs requested. "// &
2248 "The number of beta MOs will be reduced to the number alpha MOs.")
2249 END IF
2250 n_mo(2) = min(n_mo(1), n_mo(2))
2251 cpassert(n_mo(1) >= nelectron_spin(1))
2252 cpassert(n_mo(2) >= nelectron_spin(2))
2253 END IF
2254
2255 ! kpoints
2256 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
2257 IF (do_kpoints .AND. dft_control%nspins == 2) THEN
2258 ! we need equal number of calculated states
2259 IF (n_mo(2) /= n_mo(1)) THEN
2260 CALL cp_warn(__location__, &
2261 "Kpoints: Different number of MOs requested. "// &
2262 "The number of beta MOs will be set to the number alpha MOs.")
2263 END IF
2264 n_mo(2) = n_mo(1)
2265 cpassert(n_mo(1) >= nelectron_spin(1))
2266 cpassert(n_mo(2) >= nelectron_spin(2))
2267 END IF
2268
2269 ! Compatibility checks for smearing
2270 IF (scf_control%smear%do_smear) THEN
2271 IF (dft_control%qs_control%xtb_control%do_tblite .AND. scf_control%use_ot) THEN
2272 cpabort("CP2K/tblite with OT does not support smearing.")
2273 END IF
2274 IF (scf_control%added_mos(1) == 0) THEN
2275 cpabort("Extra MOs (ADDED_MOS) are required for smearing")
2276 END IF
2277 END IF
2278
2279 ! Some options require that all MOs are computed ...
2280 IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, &
2281 "PRINT%MO/CARTESIAN"), &
2282 cp_p_file) .OR. &
2283 (scf_control%level_shift /= 0.0_dp) .OR. &
2284 (scf_control%diagonalization%eps_jacobi /= 0.0_dp) .OR. &
2285 (dft_control%roks .AND. (.NOT. scf_control%use_ot))) THEN
2286 n_mo(:) = n_ao
2287 END IF
2288
2289 ! Compatibility checks for ROKS
2290 IF (dft_control%roks .AND. (.NOT. scf_control%use_ot)) THEN
2291 IF (scf_control%roks_scheme == general_roks) THEN
2292 cpwarn("General ROKS scheme is not yet tested!")
2293 END IF
2294 IF (scf_control%smear%do_smear) THEN
2295 CALL cp_abort(__location__, &
2296 "The options ROKS and SMEAR are not compatible. "// &
2297 "Try UKS instead of ROKS")
2298 END IF
2299 END IF
2300 IF (dft_control%low_spin_roks) THEN
2301 SELECT CASE (dft_control%qs_control%method_id)
2302 CASE DEFAULT
2303 CASE (do_method_xtb, do_method_dftb)
2304 CALL cp_abort(__location__, &
2305 "xTB/DFTB methods are not compatible with low spin ROKS.")
2306 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
2307 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
2308 CALL cp_abort(__location__, &
2309 "SE methods are not compatible with low spin ROKS.")
2310 END SELECT
2311 END IF
2312
2313 ! in principle the restricted calculation could be performed
2314 ! using just one set of MOs and special casing most of the code
2315 ! right now we'll just take care of what is effectively an additional constraint
2316 ! at as few places as possible, just duplicating the beta orbitals
2317 IF (dft_control%restricted .AND. (output_unit > 0)) THEN
2318 ! it is really not yet tested till the end ! Joost
2319 WRITE (output_unit, *) ""
2320 WRITE (output_unit, *) " **************************************"
2321 WRITE (output_unit, *) " restricted calculation cutting corners"
2322 WRITE (output_unit, *) " experimental feature, check code "
2323 WRITE (output_unit, *) " **************************************"
2324 END IF
2325
2326 ! no point in allocating these things here ?
2327 IF (dft_control%qs_control%do_ls_scf) THEN
2328 NULLIFY (mos)
2329 ELSE
2330 ALLOCATE (mos(dft_control%nspins))
2331 DO ispin = 1, dft_control%nspins
2332 CALL allocate_mo_set(mo_set=mos(ispin), &
2333 nao=n_ao, &
2334 nmo=n_mo(ispin), &
2335 nelectron=nelectron_spin(ispin), &
2336 n_el_f=real(nelectron_spin(ispin), dp), &
2337 maxocc=maxocc, &
2338 flexible_electron_count=dft_control%relax_multiplicity)
2339 END DO
2340 END IF
2341
2342 CALL set_qs_env(qs_env, mos=mos)
2343
2344 ! allocate mos when switch_surf_dip is triggered [SGh]
2345 IF (dft_control%switch_surf_dip) THEN
2346 ALLOCATE (mos_last_converged(dft_control%nspins))
2347 DO ispin = 1, dft_control%nspins
2348 CALL allocate_mo_set(mo_set=mos_last_converged(ispin), &
2349 nao=n_ao, &
2350 nmo=n_mo(ispin), &
2351 nelectron=nelectron_spin(ispin), &
2352 n_el_f=real(nelectron_spin(ispin), dp), &
2353 maxocc=maxocc, &
2354 flexible_electron_count=dft_control%relax_multiplicity)
2355 END DO
2356 CALL set_qs_env(qs_env, mos_last_converged=mos_last_converged)
2357 END IF
2358
2359 IF (.NOT. be_silent) THEN
2360 ! Print the DFT control parameters
2361 IF (PRESENT(multip)) THEN
2362 dft_control%multiplicity = multiplicity
2363 END IF
2364 CALL write_dft_control(dft_control, dft_section)
2365
2366 ! Print the vdW control parameters
2367 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
2368 dft_control%qs_control%method_id == do_method_gapw .OR. &
2369 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
2370 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
2371 dft_control%qs_control%method_id == do_method_rigpw .OR. &
2372 dft_control%qs_control%method_id == do_method_dftb .OR. &
2373 (dft_control%qs_control%method_id == do_method_xtb .AND. &
2374 (.NOT. dft_control%qs_control%xtb_control%do_tblite)) .OR. &
2375 dft_control%qs_control%method_id == do_method_ofgpw) THEN
2376 CALL get_qs_env(qs_env, dispersion_env=dispersion_env)
2377 CALL qs_write_dispersion(qs_env, dispersion_env)
2378 END IF
2379
2380 ! Print the Quickstep control parameters
2381 CALL write_qs_control(dft_control%qs_control, dft_section)
2382
2383 ! Print the ADMM control parameters
2384 IF (dft_control%do_admm) THEN
2385 CALL write_admm_control(dft_control%admm_control, dft_section)
2386 END IF
2387
2388 ! Print XES/XAS control parameters
2389 IF (dft_control%do_xas_calculation) THEN
2390 CALL cite_reference(iannuzzi2007)
2391 !CALL write_xas_control(dft_control%xas_control,dft_section)
2392 END IF
2393
2394 ! Print the unnormalized basis set information (input data)
2395 CALL write_gto_basis_sets(qs_kind_set, subsys_section)
2396
2397 ! Print the atomic kind set
2398 CALL write_qs_kind_set(qs_kind_set, subsys_section)
2399
2400 ! Print the molecule kind set
2401 CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
2402
2403 ! Print the total number of kinds, atoms, basis functions etc.
2404 CALL write_total_numbers(qs_kind_set, particle_set, qs_env%input)
2405
2406 ! Print the atomic coordinates
2407 CALL write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label="QUICKSTEP")
2408
2409 ! Print the interatomic distances
2410 CALL write_particle_distances(particle_set, cell, subsys_section)
2411
2412 ! Print the requested structure data
2413 CALL write_structure_data(particle_set, cell, subsys_section)
2414
2415 ! Print symmetry information
2416 CALL write_symmetry(particle_set, cell, subsys_section)
2417
2418 ! Print the SCF parameters
2419 IF ((.NOT. dft_control%qs_control%do_ls_scf) .AND. &
2420 (.NOT. dft_control%qs_control%do_almo_scf)) THEN
2421 CALL scf_c_write_parameters(scf_control, dft_section)
2422 END IF
2423 END IF
2424
2425 ! Sets up pw_env, qs_charges, mpools ...
2426 CALL qs_env_setup(qs_env)
2427
2428 ! Allocate and initialise rho0 soft on the global grid
2429 IF (dft_control%qs_control%method_id == do_method_gapw) THEN
2430 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole)
2431 CALL rho0_s_grid_create(pw_env, rho0_mpole)
2432 END IF
2433
2434 IF (output_unit > 0) CALL m_flush(output_unit)
2435 CALL timestop(handle)
2436
2437 END SUBROUTINE qs_init_subsys
2438
2439! **************************************************************************************************
2440!> \brief Write the total number of kinds, atoms, etc. to the logical unit
2441!> number lunit.
2442!> \param qs_kind_set ...
2443!> \param particle_set ...
2444!> \param force_env_section ...
2445!> \author Creation (06.10.2000)
2446! **************************************************************************************************
2447 SUBROUTINE write_total_numbers(qs_kind_set, particle_set, force_env_section)
2448
2449 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2450 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2451 TYPE(section_vals_type), POINTER :: force_env_section
2452
2453 INTEGER :: maxlgto, maxlppl, maxlppnl, natom, &
2454 natom_q, ncgf, nkind, nkind_q, npgf, &
2455 nset, nsgf, nshell, output_unit
2456 TYPE(cp_logger_type), POINTER :: logger
2457
2458 NULLIFY (logger)
2459 logger => cp_get_default_logger()
2460 output_unit = cp_print_key_unit_nr(logger, force_env_section, "PRINT%TOTAL_NUMBERS", &
2461 extension=".Log")
2462
2463 IF (output_unit > 0) THEN
2464 natom = SIZE(particle_set)
2465 nkind = SIZE(qs_kind_set)
2466
2467 CALL get_qs_kind_set(qs_kind_set, &
2468 maxlgto=maxlgto, &
2469 ncgf=ncgf, &
2470 npgf=npgf, &
2471 nset=nset, &
2472 nsgf=nsgf, &
2473 nshell=nshell, &
2474 maxlppl=maxlppl, &
2475 maxlppnl=maxlppnl)
2476
2477 WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
2478 "TOTAL NUMBERS AND MAXIMUM NUMBERS"
2479
2480 IF (nset + npgf + ncgf > 0) THEN
2481 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
2482 "Total number of", &
2483 "- Atomic kinds: ", nkind, &
2484 "- Atoms: ", natom, &
2485 "- Shell sets: ", nset, &
2486 "- Shells: ", nshell, &
2487 "- Primitive Cartesian functions: ", npgf, &
2488 "- Cartesian basis functions: ", ncgf, &
2489 "- Spherical basis functions: ", nsgf
2490 ELSE IF (nshell + nsgf > 0) THEN
2491 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
2492 "Total number of", &
2493 "- Atomic kinds: ", nkind, &
2494 "- Atoms: ", natom, &
2495 "- Shells: ", nshell, &
2496 "- Spherical basis functions: ", nsgf
2497 ELSE
2498 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
2499 "Total number of", &
2500 "- Atomic kinds: ", nkind, &
2501 "- Atoms: ", natom
2502 END IF
2503
2504 IF ((maxlppl > -1) .AND. (maxlppnl > -1)) THEN
2505 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
2506 "Maximum angular momentum of the", &
2507 "- Orbital basis functions: ", maxlgto, &
2508 "- Local part of the GTH pseudopotential: ", maxlppl, &
2509 "- Non-local part of the GTH pseudopotential: ", maxlppnl
2510 ELSE IF (maxlppl > -1) THEN
2511 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
2512 "Maximum angular momentum of the", &
2513 "- Orbital basis functions: ", maxlgto, &
2514 "- Local part of the GTH pseudopotential: ", maxlppl
2515 ELSE
2516 WRITE (unit=output_unit, fmt="(/,T3,A,T75,I6)") &
2517 "Maximum angular momentum of the orbital basis functions: ", maxlgto
2518 END IF
2519
2520 ! LRI_AUX 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="LRI_AUX")
2529 IF (nset + npgf + ncgf > 0) THEN
2530 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2531 "LRI_AUX 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 ! RI_HXC BASIS
2543 CALL get_qs_kind_set(qs_kind_set, &
2544 maxlgto=maxlgto, &
2545 ncgf=ncgf, &
2546 npgf=npgf, &
2547 nset=nset, &
2548 nsgf=nsgf, &
2549 nshell=nshell, &
2550 basis_type="RI_HXC")
2551 IF (nset + npgf + ncgf > 0) THEN
2552 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2553 "RI_HXC Basis: ", &
2554 "Total number of", &
2555 "- Shell sets: ", nset, &
2556 "- Shells: ", nshell, &
2557 "- Primitive Cartesian functions: ", npgf, &
2558 "- Cartesian basis functions: ", ncgf, &
2559 "- Spherical basis functions: ", nsgf
2560 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2561 " Maximum angular momentum ", maxlgto
2562 END IF
2563
2564 ! AUX_FIT BASIS
2565 CALL get_qs_kind_set(qs_kind_set, &
2566 maxlgto=maxlgto, &
2567 ncgf=ncgf, &
2568 npgf=npgf, &
2569 nset=nset, &
2570 nsgf=nsgf, &
2571 nshell=nshell, &
2572 basis_type="AUX_FIT")
2573 IF (nset + npgf + ncgf > 0) THEN
2574 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2575 "AUX_FIT ADMM-Basis: ", &
2576 "Total number of", &
2577 "- Shell sets: ", nset, &
2578 "- Shells: ", nshell, &
2579 "- Primitive Cartesian functions: ", npgf, &
2580 "- Cartesian basis functions: ", ncgf, &
2581 "- Spherical basis functions: ", nsgf
2582 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2583 " Maximum angular momentum ", maxlgto
2584 END IF
2585
2586 ! NUCLEAR BASIS
2587 CALL get_qs_kind_set(qs_kind_set, &
2588 nkind_q=nkind_q, &
2589 natom_q=natom_q, &
2590 maxlgto=maxlgto, &
2591 ncgf=ncgf, &
2592 npgf=npgf, &
2593 nset=nset, &
2594 nsgf=nsgf, &
2595 nshell=nshell, &
2596 basis_type="NUC")
2597 IF (nset + npgf + ncgf > 0) THEN
2598 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
2599 "Nuclear Basis: ", &
2600 "Total number of", &
2601 "- Quantum atomic kinds: ", nkind_q, &
2602 "- Quantum atoms: ", natom_q, &
2603 "- Shell sets: ", nset, &
2604 "- Shells: ", nshell, &
2605 "- Primitive Cartesian functions: ", npgf, &
2606 "- Cartesian basis functions: ", ncgf, &
2607 "- Spherical basis functions: ", nsgf
2608 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
2609 " Maximum angular momentum ", maxlgto
2610 END IF
2611
2612 END IF
2613 CALL cp_print_key_finished_output(output_unit, logger, force_env_section, &
2614 "PRINT%TOTAL_NUMBERS")
2615
2616 END SUBROUTINE write_total_numbers
2617
2618END 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:860
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
auto_basis
Automatic generation of auxiliary basis sets of different kind.
Definition auto_basis.F:15
auto_basis::create_lri_aux_basis_set
subroutine, public create_lri_aux_basis_set(lri_aux_basis_set, qs_kind, basis_cntrl, exact_1c_terms, tda_kernel)
Create a LRI_AUX basis set using some heuristics.
Definition auto_basis.F:242
auto_basis::create_ri_aux_basis_set
subroutine, public create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, basis_cntrl, basis_type, basis_sort)
Create a RI_AUX basis set using some heuristics.
Definition auto_basis.F:57
basis_set_container_types
Definition basis_set_container_types.F:13
basis_set_container_types::add_basis_set_to_container
subroutine, public add_basis_set_to_container(container, basis_set, basis_set_type)
...
Definition basis_set_container_types.F:161
basis_set_types
Definition basis_set_types.F:15
basis_set_types::basis_sort_zet
integer, parameter, public basis_sort_zet
Definition basis_set_types.F:66
basis_set_types::deallocate_gto_basis_set
subroutine, public deallocate_gto_basis_set(gto_basis_set)
...
Definition basis_set_types.F:170
basis_set_types::create_primitive_basis_set
subroutine, public create_primitive_basis_set(basis_set, pbasis, lmax)
...
Definition basis_set_types.F:294
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::cp2kqs2020
integer, save, public cp2kqs2020
Definition bibliography.F:36
bibliography::iannuzzi2007
integer, save, public iannuzzi2007
Definition bibliography.F:36
bibliography::iannuzzi2006
integer, save, public iannuzzi2006
Definition bibliography.F:36
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_blacs_env::cp_blacs_env_release
subroutine, public cp_blacs_env_release(blacs_env)
releases the given blacs_env
Definition cp_blacs_env.F:274
cp_blacs_env::cp_blacs_env_create
subroutine, public cp_blacs_env_create(blacs_env, para_env, blacs_grid_layout, blacs_repeatable, row_major, grid_2d)
allocates and initializes a type that represent a blacs context
Definition cp_blacs_env.F:123
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_control_utils
Utilities to set up the control types.
Definition cp_control_utils.F:11
cp_control_utils::write_qs_control
subroutine, public write_qs_control(qs_control, dft_section)
Purpose: Write the QS control parameters to the output unit.
Definition cp_control_utils.F:2922
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:870
cp_control_utils::read_qs_section
subroutine, public read_qs_section(qs_control, qs_section, cell)
...
Definition cp_control_utils.F:986
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:2150
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:2694
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:2396
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:3175
cp_control_utils::read_mgrid_section
subroutine, public read_mgrid_section(qs_control, dft_section)
...
Definition cp_control_utils.F:895
cp_ddapc_types
contains information regarding the decoupling/recoupling method of Bloechl
Definition cp_ddapc_types.F:12
cp_ddapc_types::cp_ddapc_ewald_create
subroutine, public cp_ddapc_ewald_create(cp_ddapc_ewald, qmmm_decoupl, qm_cell, force_env_section, subsys_section, para_env)
...
Definition cp_ddapc_types.F:221
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:523
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1073
cp_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:150
distribution_methods
Distribution methods for atoms, particles, or molecules.
Definition distribution_methods.F:15
distribution_methods::distribute_molecules_1d
subroutine, public distribute_molecules_1d(atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, force_env_section, prev_molecule_kind_set, prev_local_molecules)
Distribute molecules and particles.
Definition distribution_methods.F:108
ec_env_types
Types needed for a for a Energy Correction.
Definition ec_env_types.F:14
ec_environment
Energy correction environment setup and handling.
Definition ec_environment.F:14
ec_environment::ec_write_input
subroutine, public ec_write_input(ec_env)
Print out the energy correction input section.
Definition ec_environment.F:631
ec_environment::ec_env_create
subroutine, public ec_env_create(qs_env, ec_env, dft_section, ec_section)
Allocates and intitializes ec_env.
Definition ec_environment.F:107
et_coupling_types
Definition and initialisation of the et_coupling data type.
Definition et_coupling_types.F:12
et_coupling_types::et_coupling_create
subroutine, public et_coupling_create(et_coupling)
...
Definition et_coupling_types.F:56
ewald_environment_types
Definition ewald_environment_types.F:14
ewald_environment_types::ewald_env_set
subroutine, public ewald_env_set(ewald_env, ewald_type, alpha, epsilon, eps_pol, gmax, ns_max, precs, o_spline, para_env, poisson_section, interaction_cutoffs, cell_hmat)
Purpose: Set the EWALD environment.
Definition ewald_environment_types.F:189
ewald_environment_types::ewald_env_create
subroutine, public ewald_env_create(ewald_env, para_env)
allocates and intitializes a ewald_env
Definition ewald_environment_types.F:230
ewald_environment_types::read_ewald_section
subroutine, public read_ewald_section(ewald_env, ewald_section)
Purpose: read the EWALD section.
Definition ewald_environment_types.F:264
ewald_environment_types::read_ewald_section_tb
subroutine, public read_ewald_section_tb(ewald_env, ewald_section, hmat, silent, pset, cell_periodic)
Purpose: read the EWALD section for TB methods.
Definition ewald_environment_types.F:398
ewald_environment_types::ewald_env_get
subroutine, public ewald_env_get(ewald_env, ewald_type, alpha, eps_pol, epsilon, gmax, ns_max, o_spline, group, para_env, poisson_section, precs, rcut, do_multipoles, max_multipole, do_ipol, max_ipol_iter, interaction_cutoffs, cell_hmat)
Purpose: Get the EWALD environment.
Definition ewald_environment_types.F:132
ewald_pw_methods
pw_methods
Definition ewald_pw_methods.F:12
ewald_pw_methods::ewald_pw_grid_update
subroutine, public ewald_pw_grid_update(ewald_pw, ewald_env, cell_hmat)
Rescales pw_grids for given box, if necessary.
Definition ewald_pw_methods.F:62
ewald_pw_types
pw_types
Definition ewald_pw_types.F:12
ewald_pw_types::ewald_pw_create
subroutine, public ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section)
creates the structure ewald_pw_type
Definition ewald_pw_types.F:83
exstates_types
Types for excited states potential energies.
Definition exstates_types.F:14
exstates_types::exstate_create
subroutine, public exstate_create(ex_env, excited_state, dft_section)
Allocates and intitializes exstate_env.
Definition exstates_types.F:212
external_potential_types
Definition of the atomic potential types.
Definition external_potential_types.F:14
fist_nonbond_env_types
Definition fist_nonbond_env_types.F:13
fist_nonbond_env_types::fist_nonbond_env_create
subroutine, public fist_nonbond_env_create(fist_nonbond_env, atomic_kind_set, potparm14, potparm, do_nonbonded, do_electrostatics, verlet_skin, ewald_rcut, ei_scale14, vdw_scale14, shift_cutoff)
allocates and intitializes a fist_nonbond_env
Definition fist_nonbond_env_types.F:345
gamma
Calculation of the incomplete Gamma function F_n(t) for multi-center integrals over Cartesian Gaussia...
Definition gamma.F:15
gamma::init_md_ftable
subroutine, public init_md_ftable(nmax)
Initialize a table of F_n(t) values in the range 0 <= t <= 12 with a stepsize of 0....
Definition gamma.F:540
global_types
Define type storing the global information of a run. Keep the amount of stored data small....
Definition global_types.F:21
hartree_local_methods
Definition hartree_local_methods.F:8
hartree_local_methods::init_coulomb_local
subroutine, public init_coulomb_local(hartree_local, natom)
...
Definition hartree_local_methods.F:72
header::dftb_header
subroutine, public dftb_header(iw)
...
Definition header.F:193
header::qs_header
subroutine, public qs_header(iw)
...
Definition header.F:310
header::se_header
subroutine, public se_header(iw)
...
Definition header.F:286
header::xtb_header
subroutine, public xtb_header(iw, gfn_type)
...
Definition header.F:217
header::tblite_header
subroutine, public tblite_header(iw, tb_type)
...
Definition header.F:252
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:16
hfx_types::hfx_create
subroutine, public hfx_create(x_data, para_env, hfx_section, atomic_kind_set, qs_kind_set, particle_set, dft_control, cell, orb_basis, ri_basis, nelectron_total, nkp_grid)
This routine allocates and initializes all types in hfx_data
Definition hfx_types.F:607
hfx_types::compare_hfx_sections
subroutine, public compare_hfx_sections(hfx_section1, hfx_section2, is_identical, same_except_frac)
Compares the non-technical parts of two HFX input section and check whether they are the same Ignore ...
Definition hfx_types.F:3036
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::smear_fermi_dirac
integer, parameter, public smear_fermi_dirac
Definition input_constants.F:930
input_constants::do_method_ofgpw
integer, parameter, public do_method_ofgpw
Definition input_constants.F:261
input_constants::xc_vdw_fun_none
integer, parameter, public xc_vdw_fun_none
Definition input_constants.F:617
input_constants::dispersion_d3
integer, parameter, public dispersion_d3
Definition input_constants.F:1248
input_constants::gfn1xtb
integer, parameter, public gfn1xtb
Definition input_constants.F:1386
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:261
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:261
input_constants::vdw_pairpot_dftd3
integer, parameter, public vdw_pairpot_dftd3
Definition input_constants.F:620
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:261
input_constants::wfi_linear_wf_method_nr
integer, parameter, public wfi_linear_wf_method_nr
Definition input_constants.F:248
input_constants::tddfpt_kernel_none
integer, parameter, public tddfpt_kernel_none
Definition input_constants.F:603
input_constants::linear_response_run
integer, parameter, public linear_response_run
Definition input_constants.F:128
input_constants::wfi_linear_ps_method_nr
integer, parameter, public wfi_linear_ps_method_nr
Definition input_constants.F:248
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:261
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:617
input_constants::vdw_pairpot_dftd4
integer, parameter, public vdw_pairpot_dftd4
Definition input_constants.F:620
input_constants::xtb_vdw_type_d3
integer, parameter, public xtb_vdw_type_d3
Definition input_constants.F:651
input_constants::wfi_use_guess_method_nr
integer, parameter, public wfi_use_guess_method_nr
Definition input_constants.F:248
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1192
input_constants::dispersion_d3bj
integer, parameter, public dispersion_d3bj
Definition input_constants.F:1248
input_constants::debug_run
integer, parameter, public debug_run
Definition input_constants.F:128
input_constants::tblite_scc_mixer_tblite
integer, parameter, public tblite_scc_mixer_tblite
Definition input_constants.F:1392
input_constants::diag_ot
integer, parameter, public diag_ot
Definition input_constants.F:541
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:261
input_constants::do_qmmm_swave
integer, parameter, public do_qmmm_swave
Definition input_constants.F:397
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:261
input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:261
input_constants::xtb_vdw_type_d4
integer, parameter, public xtb_vdw_type_d4
Definition input_constants.F:651
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:261
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:261
input_constants::rel_trans_atom
integer, parameter, public rel_trans_atom
Definition input_constants.F:635
input_constants::xtb_vdw_type_none
integer, parameter, public xtb_vdw_type_none
Definition input_constants.F:651
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:261
input_constants::do_method_dftb
integer, parameter, public do_method_dftb
Definition input_constants.F:261
input_constants::wfi_use_prev_wf_method_nr
integer, parameter, public wfi_use_prev_wf_method_nr
Definition input_constants.F:248
input_constants::do_qmmm_gauss
integer, parameter, public do_qmmm_gauss
Definition input_constants.F:397
input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:629
input_constants::general_roks
integer, parameter, public general_roks
Definition input_constants.F:811
input_constants::vdw_pairpot_dftd2
integer, parameter, public vdw_pairpot_dftd2
Definition input_constants.F:620
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:261
input_constants::dispersion_d2
integer, parameter, public dispersion_d2
Definition input_constants.F:1248
input_constants::do_method_xtb
integer, parameter, public do_method_xtb
Definition input_constants.F:261
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:261
input_constants::xc_vdw_fun_pairpot
integer, parameter, public xc_vdw_fun_pairpot
Definition input_constants.F:617
input_constants::do_et_ddapc
integer, parameter, public do_et_ddapc
Definition input_constants.F:46
input_constants::vdw_pairpot_dftd3bj
integer, parameter, public vdw_pairpot_dftd3bj
Definition input_constants.F:620
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition input_constants.F:261
input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:261
input_constants::hden_atomic
integer, parameter, public hden_atomic
Definition input_constants.F:1201
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_get_ivals
integer function, dimension(:), pointer, public section_get_ivals(section_vals, keyword_name)
...
Definition input_section_types.F:1001
input_section_types::section_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:985
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:735
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:708
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1052
kg_environment
Routines for a Kim-Gordon-like partitioning into molecular subunits.
Definition kg_environment.F:14
kg_environment::kg_env_create
subroutine, public kg_env_create(qs_env, kg_env, qs_kind_set, input)
Allocates and intitializes kg_env.
Definition kg_environment.F:95
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::kpoint_initialize_mos
subroutine, public kpoint_initialize_mos(kpoint, mos, added_mos, for_aux_fit)
Initialize a set of MOs and density matrix for each kpoint (kpoint group)
Definition kpoint_methods.F:812
kpoint_methods::kpoint_initialize
subroutine, public kpoint_initialize(kpoint, particle_set, cell)
Generate the kpoints and initialize the kpoint environment.
Definition kpoint_methods.F:123
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:624
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:645
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:375
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:529
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:922
kpoint_types::kpoint_create
subroutine, public kpoint_create(kpoint)
Create a kpoint environment.
Definition kpoint_types.F:237
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:734
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:975
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:124
qs_dispersion_nonloc
Calculation of non local dispersion functionals Some routines adapted from: Copyright (C) 2001-2009 Q...
Definition qs_dispersion_nonloc.F:19
qs_dispersion_nonloc::qs_dispersion_nonloc_init
subroutine, public qs_dispersion_nonloc_init(dispersion_env, para_env)
...
Definition qs_dispersion_nonloc.F: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:108
qs_environment_methods
qs_environment methods that use many other modules
Definition qs_environment_methods.F:15
qs_environment_methods::qs_env_setup
subroutine, public qs_env_setup(qs_env)
initializes various components of the qs_env, that need only atomic_kind_set, cell,...
Definition qs_environment_methods.F:83
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:534
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:1120
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:264
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, hund_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, proj_shell_charge, lr_atom, do_mtlr, u_j_loop, ao_coef, init_u_ramping_each_scf, reltmat, ghost, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:486
qs_kind_types::init_gapw_nlcc
subroutine, public init_gapw_nlcc(qs_kind_set)
...
Definition qs_kind_types.F:1564
qs_kind_types::init_cneo_basis_set
subroutine, public init_cneo_basis_set(qs_kind_set, qs_control)
...
Definition qs_kind_types.F:1650
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:3478
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:1466
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:1435
qs_kind_types::set_qs_kind
subroutine, public set_qs_kind(qs_kind, paw_atom, ghost, floating, hard_radius, hard0_radius, covalent_radius, vdw_radius, lmax_rho0, zeff, no_optimize, dispersion, u_minus_j, hund_j, reltmat, dftb_parameter, xtb_parameter, elec_conf, pao_basis_size)
Set the components of an atomic kind data set.
Definition qs_kind_types.F:3222
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:3119
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:3523
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, do_mtlr_present, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:979
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:591
qs_ks_types::qs_ks_env_create
subroutine, public qs_ks_env_create(ks_env)
Allocates a new instance of ks_env.
Definition qs_ks_types.F:221
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::allocate_mo_set
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition qs_mo_types.F:207
qs_rho0_ggrid
Definition qs_rho0_ggrid.F:8
qs_rho0_ggrid::rho0_s_grid_create
subroutine, public rho0_s_grid_create(pw_env, rho0_mpole)
...
Definition qs_rho0_ggrid.F:280
qs_rho0_methods
Definition qs_rho0_methods.F:9
qs_rho0_methods::init_rho0
subroutine, public init_rho0(local_rho_set, qs_env, gapw_control, zcore)
...
Definition qs_rho0_methods.F:420
qs_rho0_types
Definition qs_rho0_types.F:8
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::init_rho_atom
subroutine, public init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:798
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_subsys_methods
Routines that work on qs_subsys_type.
Definition qs_subsys_methods.F:12
qs_subsys_methods::qs_subsys_create
subroutine, public qs_subsys_create(subsys, para_env, root_section, force_env_section, subsys_section, use_motion_section, cp_subsys, elkind, silent)
Creates a qs_subsys. Optionally an existsing cp_subsys is used.
Definition qs_subsys_methods.F:66
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:137
qs_subsys_types::qs_subsys_set
subroutine, public qs_subsys_set(subsys, cp_subsys, local_particles, local_molecules, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:229
qs_wf_history_methods
Storage of past states of the qs_env. Methods to interpolate (or actually normally extrapolate) the n...
Definition qs_wf_history_methods.F:21
qs_wf_history_methods::wfi_create_for_kp
subroutine, public wfi_create_for_kp(wf_history)
Adapts wf_history storage flags for k-point calculations. For ASPC, switches from Gamma WFN storage t...
Definition qs_wf_history_methods.F: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:330
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:608
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:170
semi_empirical_expns3_methods
Methods for handling the 1/R^3 residual integral part.
Definition semi_empirical_expns3_methods.F:12
semi_empirical_expns3_methods::semi_empirical_expns3_setup
subroutine, public semi_empirical_expns3_setup(qs_kind_set, se_control, method_id)
Setup the quantity necessary to handle the slowly convergent residual integral term 1/R^3.
Definition semi_empirical_expns3_methods.F:46
semi_empirical_int_arrays
Arrays of parameters used in the semi-empirical calculations \References Everywhere in this module TC...
Definition semi_empirical_int_arrays.F:17
semi_empirical_int_arrays::init_se_intd_array
subroutine, public init_se_intd_array()
Initialize all arrays used for the evaluation of the integrals.
Definition semi_empirical_int_arrays.F:142
semi_empirical_mpole_methods
Setup and Methods for semi-empirical multipole types.
Definition semi_empirical_mpole_methods.F:12
semi_empirical_mpole_methods::nddo_mpole_setup
subroutine, public nddo_mpole_setup(nddo_mpole, natom)
Setup NDDO multipole type.
Definition semi_empirical_mpole_methods.F:269
semi_empirical_mpole_types
Definition of the semi empirical multipole integral expansions types.
Definition semi_empirical_mpole_types.F:12
semi_empirical_store_int_types
Type to store integrals for semi-empirical calculations.
Definition semi_empirical_store_int_types.F:13
semi_empirical_store_int_types::semi_empirical_si_create
subroutine, public semi_empirical_si_create(store_int_env, se_section, compression)
Allocate semi-empirical store integrals type.
Definition semi_empirical_store_int_types.F:71
semi_empirical_types
Definition of the semi empirical parameter types.
Definition semi_empirical_types.F:12
semi_empirical_types::se_taper_create
subroutine, public se_taper_create(se_taper, integral_screening, do_ewald, taper_cou, range_cou, taper_exc, range_exc, taper_scr, range_scr, taper_lrc, range_lrc)
Creates the taper type used in SE calculations.
Definition semi_empirical_types.F:600
semi_empirical_utils
Working with the semi empirical parameter types.
Definition semi_empirical_utils.F:12
semi_empirical_utils::se_cutoff_compatible
subroutine, public se_cutoff_compatible(se_control, se_section, cell, output_unit)
Reset cutoffs trying to be somehow a bit smarter.
Definition semi_empirical_utils.F:56
tblite_interface
interface to tblite
Definition tblite_interface.F:14
tblite_interface::tb_init_wf
subroutine, public tb_init_wf(tb, dft_control)
initialize wavefunction ...
Definition tblite_interface.F:321
tblite_interface::tb_init_geometry
subroutine, public tb_init_geometry(qs_env, tb)
intialize geometry objects ...
Definition tblite_interface.F:210
tblite_interface::tb_set_calculator
subroutine, public tb_set_calculator(tb, typ, accuracy, param_file)
...
Definition tblite_interface.F:578
tblite_interface::tb_get_basis
subroutine, public tb_get_basis(tb, gto_basis_set, element_symbol, param, occ)
...
Definition tblite_interface.F:799
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:583
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:185
xtb_parameters::xtb_spinpol_ext
subroutine, public xtb_spinpol_ext(param, gfn_type, xtb_control)
...
Definition xtb_parameters.F:540
xtb_parameters::init_xtb_basis
subroutine, public init_xtb_basis(param, gto_basis_set, ngauss)
...
Definition xtb_parameters.F:657
xtb_parameters::xtb_spinpol_init
subroutine, public xtb_spinpol_init(param, gfn_type, element_symbol, parameter_file_path, spinpol_param_file_name, para_env)
...
Definition xtb_parameters.F:483
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:100
xtb_types::set_xtb_atom_param
subroutine, public set_xtb_atom_param(xtb_parameter, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, wall, hen, zeta, xi, kappa0, alpg, electronegativity, occupation, chmax, en, kqat2, kcn, kq)
...
Definition xtb_types.F:308
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:757
cp_control_types::dftb_control_type
Definition cp_control_types.F:151
cp_control_types::gapw_control_type
Definition cp_control_types.F:364
cp_control_types::qs_control_type
Definition cp_control_types.F:499
cp_control_types::semi_empirical_control_type
Definition cp_control_types.F:339
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:175
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:746
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:222
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:185
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