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qs_environment.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \par History
10!> - Merged with the Quickstep MODULE method_specification (17.01.2002,MK)
11!> - USE statements cleaned, added
12!> (25.09.2002,MK)
13!> - Added more LSD structure (01.2003,Joost VandeVondele)
14!> - New molecule data types introduced (Sep. 2003,MK)
15!> - Cleaning; getting rid of pnode (02.10.2003,MK)
16!> - Sub-system setup added (08.10.2003,MK)
17!> \author MK (18.05.2000)
18! **************************************************************************************************
19MODULE qs_environment
20 USE almo_scf_env_methods, ONLY: almo_scf_env_create
21 USE atom_kind_orbitals, ONLY: calculate_atomic_relkin
22 USE atomic_kind_types, ONLY: atomic_kind_type
23 USE auto_basis, ONLY: create_lri_aux_basis_set,&
24 create_ri_aux_basis_set
25 USE basis_set_container_types, ONLY: add_basis_set_to_container
26 USE basis_set_types, ONLY: basis_sort_zet,&
27 create_primitive_basis_set,&
28 deallocate_gto_basis_set,&
29 gto_basis_set_type
30 USE bibliography, ONLY: iannuzzi2006,&
31 iannuzzi2007,&
32 cite_reference,&
33 cp2kqs2020
34 USE cell_types, ONLY: cell_type
35 USE cp_blacs_env, ONLY: cp_blacs_env_create,&
36 cp_blacs_env_release,&
37 cp_blacs_env_type
38 USE cp_control_types, ONLY: dft_control_type,&
39 dftb_control_type,&
40 gapw_control_type,&
41 qs_control_type,&
42 semi_empirical_control_type,&
43 xtb_control_type
44 USE cp_control_utils, ONLY: read_ddapc_section,&
45 read_dft_control,&
46 read_mgrid_section,&
47 read_qs_section,&
48 read_tddfpt2_control,&
49 write_admm_control,&
50 write_dft_control,&
51 write_qs_control
52 USE cp_ddapc_types, ONLY: cp_ddapc_ewald_create
53 USE cp_log_handling, ONLY: cp_get_default_logger,&
54 cp_logger_get_default_io_unit,&
55 cp_logger_type
56 USE cp_output_handling, ONLY: cp_p_file,&
57 cp_print_key_finished_output,&
58 cp_print_key_should_output,&
59 cp_print_key_unit_nr
60 USE cp_subsys_types, ONLY: cp_subsys_type
61 USE cp_symmetry, ONLY: write_symmetry
62 USE distribution_1d_types, ONLY: distribution_1d_release,&
63 distribution_1d_type
64 USE distribution_methods, ONLY: distribute_molecules_1d
65 USE ec_env_types, ONLY: energy_correction_type
66 USE ec_environment, ONLY: ec_env_create,&
67 ec_write_input
68 USE et_coupling_types, ONLY: et_coupling_create
69 USE ewald_environment_types, ONLY: ewald_env_create,&
70 ewald_env_get,&
71 ewald_env_set,&
72 ewald_environment_type,&
73 read_ewald_section,&
74 read_ewald_section_tb
75 USE ewald_pw_methods, ONLY: ewald_pw_grid_update
76 USE ewald_pw_types, ONLY: ewald_pw_create,&
77 ewald_pw_type
78 USE exstates_types, ONLY: excited_energy_type,&
79 exstate_create
80 USE external_potential_types, ONLY: get_potential,&
81 init_potential,&
82 set_potential
83 USE fist_nonbond_env_types, ONLY: fist_nonbond_env_create,&
84 fist_nonbond_env_type
85 USE gamma, ONLY: init_md_ftable
86 USE global_types, ONLY: global_environment_type
87 USE hartree_local_methods, ONLY: init_coulomb_local
88 USE header, ONLY: dftb_header,&
89 qs_header,&
90 se_header,&
91 tblite_header,&
92 xtb_header
93 USE hfx_types, ONLY: compare_hfx_sections,&
94 hfx_create
95 USE input_constants, ONLY: &
96 dispersion_d2, dispersion_d3, dispersion_d3bj, do_et_ddapc, do_method_am1, do_method_dftb, &
97 do_method_gapw, do_method_gapw_xc, do_method_gpw, do_method_lrigpw, do_method_mndo, &
98 do_method_mndod, do_method_ofgpw, do_method_pdg, do_method_pm3, do_method_pm6, &
99 do_method_pm6fm, do_method_pnnl, do_method_rigpw, do_method_rm1, do_method_xtb, &
100 do_qmmm_gauss, do_qmmm_swave, general_roks, hden_atomic, kg_tnadd_embed_ri, rel_none, &
101 rel_trans_atom, vdw_pairpot_dftd2, vdw_pairpot_dftd3, vdw_pairpot_dftd3bj, &
102 vdw_pairpot_dftd4, wfi_aspc_nr, wfi_linear_ps_method_nr, wfi_linear_wf_method_nr, &
103 wfi_ps_method_nr, wfi_use_guess_method_nr, xc_vdw_fun_none, xc_vdw_fun_nonloc, &
104 xc_vdw_fun_pairpot, xtb_vdw_type_d3, xtb_vdw_type_d4, xtb_vdw_type_none
105 USE input_section_types, ONLY: section_vals_get,&
106 section_vals_get_subs_vals,&
107 section_vals_type,&
108 section_vals_val_get
109 USE kg_environment, ONLY: kg_env_create
110 USE kinds, ONLY: default_string_length,&
111 dp
112 USE kpoint_methods, ONLY: kpoint_env_initialize,&
113 kpoint_initialize,&
114 kpoint_initialize_mos
115 USE kpoint_types, ONLY: get_kpoint_info,&
116 kpoint_create,&
117 kpoint_type,&
118 read_kpoint_section,&
119 write_kpoint_info
120 USE lri_environment_init, ONLY: lri_env_basis,&
121 lri_env_init
122 USE lri_environment_types, ONLY: lri_environment_type
123 USE machine, ONLY: m_flush
124 USE mathconstants, ONLY: pi
125 USE message_passing, ONLY: mp_para_env_type
126 USE molecule_kind_types, ONLY: molecule_kind_type,&
127 write_molecule_kind_set
128 USE molecule_types, ONLY: molecule_type
129 USE mp2_setup, ONLY: read_mp2_section
130 USE mp2_types, ONLY: mp2_env_create,&
131 mp2_type
132 USE multipole_types, ONLY: do_multipole_none
133 USE orbital_pointers, ONLY: init_orbital_pointers
134 USE orbital_transformation_matrices, ONLY: init_spherical_harmonics
135 USE particle_methods, ONLY: write_particle_distances,&
136 write_qs_particle_coordinates,&
137 write_structure_data
138 USE particle_types, ONLY: particle_type
139 USE pw_env_types, ONLY: pw_env_type
140 USE qmmm_types_low, ONLY: qmmm_env_qm_type
141 USE qs_basis_rotation_methods, ONLY: qs_basis_rotation
142 USE qs_dftb_parameters, ONLY: qs_dftb_param_init
143 USE qs_dftb_types, ONLY: qs_dftb_pairpot_type
144 USE qs_dispersion_nonloc, ONLY: qs_dispersion_nonloc_init
145 USE qs_dispersion_pairpot, ONLY: qs_dispersion_pairpot_init
146 USE qs_dispersion_types, ONLY: qs_dispersion_type
147 USE qs_dispersion_utils, ONLY: qs_dispersion_env_set,&
148 qs_write_dispersion
149 USE qs_energy_types, ONLY: allocate_qs_energy,&
150 qs_energy_type
151 USE qs_environment_methods, ONLY: qs_env_setup
152 USE qs_environment_types, ONLY: get_qs_env,&
153 qs_environment_type,&
154 set_qs_env
155 USE qs_force_types, ONLY: qs_force_type
156 USE qs_gcp_types, ONLY: qs_gcp_type
157 USE qs_gcp_utils, ONLY: qs_gcp_env_set,&
158 qs_gcp_init
159 USE qs_harris_types, ONLY: harris_rhoin_init,&
160 harris_type
161 USE qs_harris_utils, ONLY: harris_env_create,&
162 harris_write_input
163 USE qs_interactions, ONLY: init_interaction_radii,&
164 init_se_nlradius,&
165 write_core_charge_radii,&
166 write_paw_radii,&
167 write_pgf_orb_radii,&
168 write_ppl_radii,&
169 write_ppnl_radii
170 USE qs_kind_types, ONLY: &
171 check_qs_kind_set, get_qs_kind, get_qs_kind_set, init_gapw_basis_set, init_gapw_nlcc, &
172 init_qs_kind_set, qs_kind_type, set_qs_kind, write_gto_basis_sets, write_qs_kind_set
173 USE qs_ks_types, ONLY: qs_ks_env_create,&
174 qs_ks_env_type,&
175 set_ks_env
176 USE qs_local_rho_types, ONLY: local_rho_type
177 USE qs_mo_types, ONLY: allocate_mo_set,&
178 mo_set_type
179 USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
180 USE qs_rho0_methods, ONLY: init_rho0
181 USE qs_rho0_types, ONLY: rho0_mpole_type
182 USE qs_rho_atom_methods, ONLY: init_rho_atom
183 USE qs_rho_atom_types, ONLY: rho_atom_type
184 USE qs_subsys_methods, ONLY: qs_subsys_create
185 USE qs_subsys_types, ONLY: qs_subsys_get,&
186 qs_subsys_set,&
187 qs_subsys_type
188 USE qs_wf_history_methods, ONLY: wfi_create,&
189 wfi_create_for_kp
190 USE qs_wf_history_types, ONLY: qs_wf_history_type,&
191 wfi_release
192 USE rel_control_types, ONLY: rel_c_create,&
193 rel_c_read_parameters,&
194 rel_control_type
195 USE scf_control_types, ONLY: scf_c_create,&
196 scf_c_read_parameters,&
197 scf_c_write_parameters,&
198 scf_control_type
199 USE semi_empirical_expns3_methods, ONLY: semi_empirical_expns3_setup
200 USE semi_empirical_int_arrays, ONLY: init_se_intd_array
201 USE semi_empirical_mpole_methods, ONLY: nddo_mpole_setup
202 USE semi_empirical_mpole_types, ONLY: nddo_mpole_type
203 USE semi_empirical_store_int_types, ONLY: semi_empirical_si_create,&
204 semi_empirical_si_type
205 USE semi_empirical_types, ONLY: se_taper_create,&
206 se_taper_type
207 USE semi_empirical_utils, ONLY: se_cutoff_compatible
208 USE tblite_interface, ONLY: tb_get_basis,&
209 tb_init_geometry,&
210 tb_init_wf,&
211 tb_set_calculator
212 USE transport, ONLY: transport_env_create
213 USE xtb_parameters, ONLY: init_xtb_basis,&
214 xtb_parameters_init,&
215 xtb_parameters_set
216 USE xtb_potentials, ONLY: xtb_pp_radius
217 USE xtb_types, ONLY: allocate_xtb_atom_param,&
218 set_xtb_atom_param
219#include "./base/base_uses.f90"
220
221 IMPLICIT NONE
222
223 PRIVATE
224
225 ! *** Global parameters ***
226 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_environment'
227
228 ! *** Public subroutines ***
229 PUBLIC :: qs_init
230
231CONTAINS
232
233! **************************************************************************************************
234!> \brief Read the input and the database files for the setup of the
235!> QUICKSTEP environment.
236!> \param qs_env ...
237!> \param para_env ...
238!> \param root_section ...
239!> \param globenv ...
240!> \param cp_subsys ...
241!> \param kpoint_env ...
242!> \param cell ...
243!> \param cell_ref ...
244!> \param qmmm ...
245!> \param qmmm_env_qm ...
246!> \param force_env_section ...
247!> \param subsys_section ...
248!> \param use_motion_section ...
249!> \param silent ...
250!> \author Creation (22.05.2000,MK)
251! **************************************************************************************************
252 SUBROUTINE qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, cell, cell_ref, &
253 qmmm, qmmm_env_qm, force_env_section, subsys_section, &
254 use_motion_section, silent)
255
256 TYPE(qs_environment_type), POINTER :: qs_env
257 TYPE(mp_para_env_type), POINTER :: para_env
258 TYPE(section_vals_type), OPTIONAL, POINTER :: root_section
259 TYPE(global_environment_type), OPTIONAL, POINTER :: globenv
260 TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
261 TYPE(kpoint_type), OPTIONAL, POINTER :: kpoint_env
262 TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
263 LOGICAL, INTENT(IN), OPTIONAL :: qmmm
264 TYPE(qmmm_env_qm_type), OPTIONAL, POINTER :: qmmm_env_qm
265 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section
266 LOGICAL, INTENT(IN) :: use_motion_section
267 LOGICAL, INTENT(IN), OPTIONAL :: silent
268
269 CHARACTER(LEN=default_string_length) :: basis_type
270 INTEGER :: ikind, method_id, nelectron_total, &
271 nkind, nkp_grid(3)
272 LOGICAL :: do_admm_rpa, do_ec_hfx, do_et, do_exx, do_hfx, do_kpoints, is_identical, is_semi, &
273 mp2_present, my_qmmm, qmmm_decoupl, same_except_frac, use_ref_cell
274 REAL(kind=dp), DIMENSION(:, :), POINTER :: rtmat
275 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
276 TYPE(cell_type), POINTER :: my_cell, my_cell_ref
277 TYPE(cp_blacs_env_type), POINTER :: blacs_env
278 TYPE(dft_control_type), POINTER :: dft_control
279 TYPE(distribution_1d_type), POINTER :: local_particles
280 TYPE(energy_correction_type), POINTER :: ec_env
281 TYPE(excited_energy_type), POINTER :: exstate_env
282 TYPE(harris_type), POINTER :: harris_env
283 TYPE(kpoint_type), POINTER :: kpoints
284 TYPE(lri_environment_type), POINTER :: lri_env
285 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
286 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
287 TYPE(qs_ks_env_type), POINTER :: ks_env
288 TYPE(qs_subsys_type), POINTER :: subsys
289 TYPE(qs_wf_history_type), POINTER :: wf_history
290 TYPE(rel_control_type), POINTER :: rel_control
291 TYPE(scf_control_type), POINTER :: scf_control
292 TYPE(section_vals_type), POINTER :: dft_section, ec_hfx_section, ec_section, &
293 et_coupling_section, hfx_section, kpoint_section, mp2_section, rpa_hfx_section, &
294 transport_section
295
296 NULLIFY (my_cell, my_cell_ref, atomic_kind_set, particle_set, &
297 qs_kind_set, kpoint_section, dft_section, ec_section, &
298 subsys, ks_env, dft_control, blacs_env)
299
300 CALL set_qs_env(qs_env, input=force_env_section)
301 IF (.NOT. ASSOCIATED(subsys_section)) THEN
302 subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS")
303 END IF
304
305 ! QMMM
306 my_qmmm = .false.
307 IF (PRESENT(qmmm)) my_qmmm = qmmm
308 qmmm_decoupl = .false.
309 IF (PRESENT(qmmm_env_qm)) THEN
310 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. &
311 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
312 ! For GAUSS/SWAVE methods there could be a DDAPC decoupling requested
313 qmmm_decoupl = my_qmmm .AND. qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole
314 END IF
315 qs_env%qmmm_env_qm => qmmm_env_qm
316 END IF
317 CALL set_qs_env(qs_env=qs_env, qmmm=my_qmmm)
318
319 ! Possibly initialize arrays for SE
320 CALL section_vals_val_get(force_env_section, "DFT%QS%METHOD", i_val=method_id)
321 SELECT CASE (method_id)
322 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
323 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
324 CALL init_se_intd_array()
325 is_semi = .true.
326 CASE (do_method_xtb, do_method_dftb)
327 is_semi = .true.
328 CASE DEFAULT
329 is_semi = .false.
330 END SELECT
331
332 ALLOCATE (subsys)
333 CALL qs_subsys_create(subsys, para_env, &
334 force_env_section=force_env_section, &
335 subsys_section=subsys_section, &
336 use_motion_section=use_motion_section, &
337 root_section=root_section, &
338 cp_subsys=cp_subsys, cell=cell, cell_ref=cell_ref, &
339 elkind=is_semi, silent=silent)
340
341 ALLOCATE (ks_env)
342 CALL qs_ks_env_create(ks_env)
343 CALL set_ks_env(ks_env, subsys=subsys)
344 CALL set_qs_env(qs_env, ks_env=ks_env)
345
346 CALL qs_subsys_get(subsys, &
347 cell=my_cell, &
348 cell_ref=my_cell_ref, &
349 use_ref_cell=use_ref_cell, &
350 atomic_kind_set=atomic_kind_set, &
351 qs_kind_set=qs_kind_set, &
352 particle_set=particle_set)
353
354 CALL set_ks_env(ks_env, para_env=para_env)
355 IF (PRESENT(globenv)) THEN
356 CALL cp_blacs_env_create(blacs_env, para_env, globenv%blacs_grid_layout, &
357 globenv%blacs_repeatable)
358 ELSE
359 CALL cp_blacs_env_create(blacs_env, para_env)
360 END IF
361 CALL set_ks_env(ks_env, blacs_env=blacs_env)
362 CALL cp_blacs_env_release(blacs_env)
363
364 ! *** Setup the grids for the G-space Interpolation if any
365 CALL cp_ddapc_ewald_create(qs_env%cp_ddapc_ewald, qmmm_decoupl, my_cell, &
366 force_env_section, subsys_section, para_env)
367
368 ! kpoints
369 IF (PRESENT(kpoint_env)) THEN
370 kpoints => kpoint_env
371 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
372 CALL kpoint_initialize(kpoints, particle_set, my_cell)
373 ELSE
374 NULLIFY (kpoints)
375 CALL kpoint_create(kpoints)
376 CALL set_qs_env(qs_env=qs_env, kpoints=kpoints)
377 kpoint_section => section_vals_get_subs_vals(qs_env%input, "DFT%KPOINTS")
378 CALL read_kpoint_section(kpoints, kpoint_section, my_cell%hmat)
379 CALL kpoint_initialize(kpoints, particle_set, my_cell)
380 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
381 CALL write_kpoint_info(kpoints, dft_section)
382 END IF
383
384 CALL qs_init_subsys(qs_env, para_env, subsys, my_cell, my_cell_ref, use_ref_cell, &
385 subsys_section, silent=silent)
386
387 CALL get_qs_env(qs_env, dft_control=dft_control)
388 IF (method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
389 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
390 CALL lri_env_basis("LRI", qs_env, lri_env, qs_kind_set)
391 ELSE IF (method_id == do_method_rigpw) THEN
392 CALL cp_warn(__location__, "Experimental code: "// &
393 "RIGPW should only be used for testing.")
394 CALL get_qs_env(qs_env=qs_env, lri_env=lri_env)
395 CALL lri_env_basis("RI", qs_env, lri_env, qs_kind_set)
396 END IF
397
398 IF (my_qmmm .AND. PRESENT(qmmm_env_qm) .AND. .NOT. dft_control%qs_control%commensurate_mgrids) THEN
399 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN
400 CALL cp_abort(__location__, "QM/MM with coupling GAUSS or S-WAVE requires "// &
401 "keyword FORCE_EVAL/DFT/MGRID/COMMENSURATE to be enabled.")
402 END IF
403 END IF
404
405 ! more kpoint stuff
406 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints, blacs_env=blacs_env)
407 IF (do_kpoints) THEN
408 CALL kpoint_env_initialize(kpoints, para_env, blacs_env, with_aux_fit=dft_control%do_admm)
409 CALL kpoint_initialize_mos(kpoints, qs_env%mos)
410 CALL get_qs_env(qs_env=qs_env, wf_history=wf_history)
411 CALL wfi_create_for_kp(wf_history)
412 END IF
413 ! basis set symmetry rotations
414 IF (do_kpoints) THEN
415 CALL qs_basis_rotation(qs_env, kpoints)
416 END IF
417
418 do_hfx = .false.
419 hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
420 CALL section_vals_get(hfx_section, explicit=do_hfx)
421 CALL get_qs_env(qs_env, dft_control=dft_control, scf_control=scf_control, nelectron_total=nelectron_total)
422 IF (do_hfx) THEN
423 ! Retrieve particle_set and atomic_kind_set (needed for both kinds of initialization)
424 nkp_grid = 1
425 IF (do_kpoints) CALL get_kpoint_info(kpoints, nkp_grid=nkp_grid)
426 IF (dft_control%do_admm) THEN
427 basis_type = 'AUX_FIT'
428 ELSE
429 basis_type = 'ORB'
430 END IF
431 CALL hfx_create(qs_env%x_data, para_env, hfx_section, atomic_kind_set, &
432 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
433 nelectron_total=nelectron_total, nkp_grid=nkp_grid)
434 END IF
435
436 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
437 CALL section_vals_get(mp2_section, explicit=mp2_present)
438 IF (mp2_present) THEN
439 cpassert(ASSOCIATED(qs_env%mp2_env))
440 CALL read_mp2_section(qs_env%input, qs_env%mp2_env)
441 ! create the EXX section if necessary
442 do_exx = .false.
443 rpa_hfx_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF")
444 CALL section_vals_get(rpa_hfx_section, explicit=do_exx)
445 IF (do_exx) THEN
446
447 ! do_exx in call of hfx_create decides whether to go without ADMM (do_exx=.TRUE.) or with
448 ! ADMM (do_exx=.FALSE.)
449 CALL section_vals_val_get(mp2_section, "RI_RPA%ADMM", l_val=do_admm_rpa)
450
451 ! Reuse the HFX integrals from the qs_env if applicable
452 qs_env%mp2_env%ri_rpa%reuse_hfx = .true.
453 IF (.NOT. do_hfx) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
454 CALL compare_hfx_sections(hfx_section, rpa_hfx_section, is_identical, same_except_frac)
455 IF (.NOT. (is_identical .OR. same_except_frac)) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
456 IF (dft_control%do_admm .AND. .NOT. do_admm_rpa) qs_env%mp2_env%ri_rpa%reuse_hfx = .false.
457
458 IF (.NOT. qs_env%mp2_env%ri_rpa%reuse_hfx) THEN
459 IF (do_admm_rpa) THEN
460 basis_type = 'AUX_FIT'
461 ELSE
462 basis_type = 'ORB'
463 END IF
464 CALL hfx_create(qs_env%mp2_env%ri_rpa%x_data, para_env, rpa_hfx_section, atomic_kind_set, &
465 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
466 nelectron_total=nelectron_total)
467 ELSE
468 qs_env%mp2_env%ri_rpa%x_data => qs_env%x_data
469 END IF
470 END IF
471 END IF
472
473 IF (dft_control%qs_control%do_kg) THEN
474 CALL cite_reference(iannuzzi2006)
475 CALL kg_env_create(qs_env, qs_env%kg_env, qs_kind_set, qs_env%input)
476 END IF
477
478 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
479 CALL section_vals_val_get(dft_section, "EXCITED_STATES%_SECTION_PARAMETERS_", &
480 l_val=qs_env%excited_state)
481 NULLIFY (exstate_env)
482 CALL exstate_create(exstate_env, qs_env%excited_state, dft_section)
483 CALL set_qs_env(qs_env, exstate_env=exstate_env)
484
485 et_coupling_section => section_vals_get_subs_vals(qs_env%input, &
486 "PROPERTIES%ET_COUPLING")
487 CALL section_vals_get(et_coupling_section, explicit=do_et)
488 IF (do_et) CALL et_coupling_create(qs_env%et_coupling)
489
490 transport_section => section_vals_get_subs_vals(qs_env%input, "DFT%TRANSPORT")
491 CALL section_vals_get(transport_section, explicit=qs_env%do_transport)
492 IF (qs_env%do_transport) THEN
493 CALL transport_env_create(qs_env)
494 END IF
495
496 CALL get_qs_env(qs_env, harris_env=harris_env)
497 IF (qs_env%harris_method) THEN
498 ! initialize the Harris input density and potential integrals
499 CALL get_qs_env(qs_env, local_particles=local_particles)
500 CALL harris_rhoin_init(harris_env%rhoin, "RHOIN", qs_kind_set, atomic_kind_set, &
501 local_particles, dft_control%nspins)
502 ! Print information of the HARRIS section
503 CALL harris_write_input(harris_env)
504 END IF
505
506 NULLIFY (ec_env)
507 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
508 CALL section_vals_val_get(dft_section, "ENERGY_CORRECTION%_SECTION_PARAMETERS_", &
509 l_val=qs_env%energy_correction)
510 ec_section => section_vals_get_subs_vals(qs_env%input, "DFT%ENERGY_CORRECTION")
511 CALL ec_env_create(qs_env, ec_env, dft_section, ec_section)
512 CALL set_qs_env(qs_env, ec_env=ec_env)
513
514 IF (qs_env%energy_correction) THEN
515 ! Energy correction with Hartree-Fock exchange
516 ec_hfx_section => section_vals_get_subs_vals(ec_section, "XC%HF")
517 CALL section_vals_get(ec_hfx_section, explicit=do_ec_hfx)
518
519 IF (ec_env%do_ec_hfx) THEN
520
521 ! Hybrid functionals require same basis
522 IF (ec_env%basis_inconsistent) THEN
523 CALL cp_abort(__location__, &
524 "Energy correction methods with hybrid functionals: "// &
525 "correction and ground state need to use the same basis. "// &
526 "Checked by comparing basis set names only.")
527 END IF
528
529 ! Similar to RPA_HFX we can check if HFX integrals from the qs_env can be reused
530 IF (ec_env%do_ec_admm .AND. .NOT. dft_control%do_admm) THEN
531 CALL cp_abort(__location__, "Need an ADMM input section for ADMM EC to work")
532 END IF
533
534 ec_env%reuse_hfx = .true.
535 IF (.NOT. do_hfx) ec_env%reuse_hfx = .false.
536 CALL compare_hfx_sections(hfx_section, ec_hfx_section, is_identical, same_except_frac)
537 IF (.NOT. (is_identical .OR. same_except_frac)) ec_env%reuse_hfx = .false.
538 IF (dft_control%do_admm .AND. .NOT. ec_env%do_ec_admm) ec_env%reuse_hfx = .false.
539
540 IF (.NOT. ec_env%reuse_hfx) THEN
541 IF (ec_env%do_ec_admm) THEN
542 basis_type = 'AUX_FIT'
543 ELSE
544 basis_type = 'ORB'
545 END IF
546 CALL hfx_create(ec_env%x_data, para_env, ec_hfx_section, atomic_kind_set, &
547 qs_kind_set, particle_set, dft_control, my_cell, orb_basis=basis_type, &
548 nelectron_total=nelectron_total)
549 ELSE
550 ec_env%x_data => qs_env%x_data
551 END IF
552 END IF
553
554 ! Print information of the EC section
555 CALL ec_write_input(ec_env)
556
557 END IF
558
559 IF (dft_control%qs_control%do_almo_scf) THEN
560 CALL almo_scf_env_create(qs_env)
561 END IF
562
563 ! see if we have atomic relativistic corrections
564 CALL get_qs_env(qs_env, rel_control=rel_control)
565 IF (rel_control%rel_method /= rel_none) THEN
566 IF (rel_control%rel_transformation == rel_trans_atom) THEN
567 nkind = SIZE(atomic_kind_set)
568 DO ikind = 1, nkind
569 NULLIFY (rtmat)
570 CALL calculate_atomic_relkin(atomic_kind_set(ikind), qs_kind_set(ikind), rel_control, rtmat)
571 IF (ASSOCIATED(rtmat)) CALL set_qs_kind(qs_kind_set(ikind), reltmat=rtmat)
572 END DO
573 END IF
574 END IF
575
576 END SUBROUTINE qs_init
577
578! **************************************************************************************************
579!> \brief Initialize the qs environment (subsys)
580!> \param qs_env ...
581!> \param para_env ...
582!> \param subsys ...
583!> \param cell ...
584!> \param cell_ref ...
585!> \param use_ref_cell ...
586!> \param subsys_section ...
587!> \param silent ...
588!> \author Creation (22.05.2000,MK)
589! **************************************************************************************************
590 SUBROUTINE qs_init_subsys(qs_env, para_env, subsys, cell, cell_ref, use_ref_cell, subsys_section, &
591 silent)
592
593 TYPE(qs_environment_type), POINTER :: qs_env
594 TYPE(mp_para_env_type), POINTER :: para_env
595 TYPE(qs_subsys_type), POINTER :: subsys
596 TYPE(cell_type), POINTER :: cell, cell_ref
597 LOGICAL, INTENT(in) :: use_ref_cell
598 TYPE(section_vals_type), POINTER :: subsys_section
599 LOGICAL, INTENT(in), OPTIONAL :: silent
600
601 CHARACTER(len=*), PARAMETER :: routinen = 'qs_init_subsys'
602
603 CHARACTER(len=2) :: element_symbol
604 INTEGER :: gfn_type, handle, ikind, ispin, iw, lmax_sphere, maxl, maxlgto, maxlgto_lri, &
605 maxlppl, maxlppnl, method_id, multiplicity, my_ival, n_ao, n_mo_add, natom, nelectron, &
606 ngauss, nkind, output_unit, sort_basis, tnadd_method
607 INTEGER, DIMENSION(2) :: n_mo, nelectron_spin
608 INTEGER, DIMENSION(5) :: occ
609 LOGICAL :: all_potential_present, be_silent, do_kpoints, do_ri_hfx, do_ri_mp2, do_ri_rpa, &
610 do_ri_sos_mp2, do_rpa_ri_exx, do_wfc_im_time, e1terms, has_unit_metric, lribas, &
611 mp2_present, orb_gradient
612 REAL(kind=dp) :: alpha, ccore, ewald_rcut, fxx, maxocc, &
613 rcut, total_zeff_corr, verlet_skin, &
614 zeff_correction
615 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
616 TYPE(cp_logger_type), POINTER :: logger
617 TYPE(dft_control_type), POINTER :: dft_control
618 TYPE(dftb_control_type), POINTER :: dftb_control
619 TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles
620 TYPE(ewald_environment_type), POINTER :: ewald_env
621 TYPE(ewald_pw_type), POINTER :: ewald_pw
622 TYPE(fist_nonbond_env_type), POINTER :: se_nonbond_env
623 TYPE(gapw_control_type), POINTER :: gapw_control
624 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, lri_aux_basis, &
625 rhoin_basis, ri_aux_basis_set, &
626 ri_hfx_basis, ri_xas_basis, &
627 tmp_basis_set
628 TYPE(harris_type), POINTER :: harris_env
629 TYPE(local_rho_type), POINTER :: local_rho_set
630 TYPE(lri_environment_type), POINTER :: lri_env
631 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_last_converged
632 TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
633 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
634 TYPE(mp2_type), POINTER :: mp2_env
635 TYPE(nddo_mpole_type), POINTER :: se_nddo_mpole
636 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
637 TYPE(pw_env_type), POINTER :: pw_env
638 TYPE(qs_control_type), POINTER :: qs_control
639 TYPE(qs_dftb_pairpot_type), DIMENSION(:, :), &
640 POINTER :: dftb_potential
641 TYPE(qs_dispersion_type), POINTER :: dispersion_env
642 TYPE(qs_energy_type), POINTER :: energy
643 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
644 TYPE(qs_gcp_type), POINTER :: gcp_env
645 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
646 TYPE(qs_kind_type), POINTER :: qs_kind
647 TYPE(qs_ks_env_type), POINTER :: ks_env
648 TYPE(qs_wf_history_type), POINTER :: wf_history
649 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
650 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
651 TYPE(scf_control_type), POINTER :: scf_control
652 TYPE(se_taper_type), POINTER :: se_taper
653 TYPE(section_vals_type), POINTER :: dft_section, et_coupling_section, et_ddapc_section, &
654 ewald_section, harris_section, lri_section, mp2_section, nl_section, poisson_section, &
655 pp_section, print_section, qs_section, se_section, tddfpt_section, xc_section
656 TYPE(semi_empirical_control_type), POINTER :: se_control
657 TYPE(semi_empirical_si_type), POINTER :: se_store_int_env
658 TYPE(xtb_control_type), POINTER :: xtb_control
659
660 CALL timeset(routinen, handle)
661 NULLIFY (logger)
662 logger => cp_get_default_logger()
663 output_unit = cp_logger_get_default_io_unit(logger)
664
665 be_silent = .false.
666 IF (PRESENT(silent)) be_silent = silent
667
668 CALL cite_reference(cp2kqs2020)
669
670 ! Initialise the Quickstep environment
671 NULLIFY (mos, se_taper)
672 NULLIFY (dft_control)
673 NULLIFY (energy)
674 NULLIFY (force)
675 NULLIFY (local_molecules)
676 NULLIFY (local_particles)
677 NULLIFY (scf_control)
678 NULLIFY (dft_section)
679 NULLIFY (et_coupling_section)
680 NULLIFY (ks_env)
681 NULLIFY (mos_last_converged)
682 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
683 qs_section => section_vals_get_subs_vals(dft_section, "QS")
684 et_coupling_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%ET_COUPLING")
685 ! reimplemented TDDFPT
686 tddfpt_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%TDDFPT")
687
688 CALL qs_subsys_get(subsys, particle_set=particle_set, &
689 qs_kind_set=qs_kind_set, &
690 atomic_kind_set=atomic_kind_set, &
691 molecule_set=molecule_set, &
692 molecule_kind_set=molecule_kind_set)
693
694 ! *** Read the input section with the DFT control parameters ***
695 CALL read_dft_control(dft_control, dft_section)
696
697 ! set periodicity flag
698 dft_control%qs_control%periodicity = sum(cell%perd)
699
700 ! Read the input section with the Quickstep control parameters
701 CALL read_qs_section(dft_control%qs_control, qs_section)
702
703 ! *** Print the Quickstep program banner (copyright and version number) ***
704 IF (.NOT. be_silent) THEN
705 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PROGRAM_BANNER", extension=".Log")
706 CALL section_vals_val_get(qs_section, "METHOD", i_val=method_id)
707 SELECT CASE (method_id)
708 CASE DEFAULT
709 CALL qs_header(iw)
710 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pdg, &
711 do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
712 CALL se_header(iw)
713 CASE (do_method_dftb)
714 CALL dftb_header(iw)
715 CASE (do_method_xtb)
716 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
717 CALL tblite_header(iw, dft_control%qs_control%xtb_control%tblite_method)
718 ELSE
719 gfn_type = dft_control%qs_control%xtb_control%gfn_type
720 CALL xtb_header(iw, gfn_type)
721 END IF
722 END SELECT
723 CALL cp_print_key_finished_output(iw, logger, dft_section, &
724 "PRINT%PROGRAM_BANNER")
725 END IF
726
727 IF (dft_control%do_sccs .AND. dft_control%qs_control%gapw) THEN
728 cpabort("SCCS is not yet implemented with GAPW")
729 END IF
730 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
731 IF (do_kpoints) THEN
732 ! reset some of the settings for wfn extrapolation for kpoints
733 SELECT CASE (dft_control%qs_control%wf_interpolation_method_nr)
734 CASE (wfi_linear_wf_method_nr, wfi_linear_ps_method_nr, wfi_ps_method_nr, wfi_aspc_nr)
735 dft_control%qs_control%wf_interpolation_method_nr = wfi_use_guess_method_nr
736 END SELECT
737 END IF
738
739 ! ******* check if any kind of electron transfer calculation has to be performed
740 CALL section_vals_val_get(et_coupling_section, "TYPE_OF_CONSTRAINT", i_val=my_ival)
741 dft_control%qs_control%et_coupling_calc = .false.
742 IF (my_ival == do_et_ddapc) THEN
743 et_ddapc_section => section_vals_get_subs_vals(et_coupling_section, "DDAPC_RESTRAINT_A")
744 dft_control%qs_control%et_coupling_calc = .true.
745 dft_control%qs_control%ddapc_restraint = .true.
746 CALL read_ddapc_section(dft_control%qs_control, ddapc_restraint_section=et_ddapc_section)
747 END IF
748
749 CALL read_mgrid_section(dft_control%qs_control, dft_section)
750
751 ! reimplemented TDDFPT
752 CALL read_tddfpt2_control(dft_control%tddfpt2_control, tddfpt_section, dft_control%qs_control)
753
754 ! Create relativistic control section
755 block
756 TYPE(rel_control_type), POINTER :: rel_control
757 ALLOCATE (rel_control)
758 CALL rel_c_create(rel_control)
759 CALL rel_c_read_parameters(rel_control, dft_section)
760 CALL set_qs_env(qs_env, rel_control=rel_control)
761 END block
762
763 ! *** Read DFTB parameter files ***
764 IF (dft_control%qs_control%method_id == do_method_dftb) THEN
765 NULLIFY (ewald_env, ewald_pw, dftb_potential)
766 dftb_control => dft_control%qs_control%dftb_control
767 CALL qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, &
768 subsys_section=subsys_section, para_env=para_env)
769 CALL set_qs_env(qs_env, dftb_potential=dftb_potential)
770 ! check for Ewald
771 IF (dftb_control%do_ewald) THEN
772 ALLOCATE (ewald_env)
773 CALL ewald_env_create(ewald_env, para_env)
774 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
775 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
776 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
777 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
778 CALL get_qs_kind_set(qs_kind_set, basis_rcut=ewald_rcut)
779 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat)
780 ALLOCATE (ewald_pw)
781 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
782 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
783 END IF
784 ELSEIF (dft_control%qs_control%method_id == do_method_xtb) THEN
785 ! *** Read xTB parameter file ***
786 xtb_control => dft_control%qs_control%xtb_control
787 CALL get_qs_env(qs_env, nkind=nkind)
788 IF (xtb_control%do_tblite) THEN
789 ! put geometry to tblite
790 CALL tb_init_geometry(qs_env, qs_env%tb_tblite)
791 ! select tblite method
792 CALL tb_set_calculator(qs_env%tb_tblite, xtb_control%tblite_method)
793 !set up wave function
794 CALL tb_init_wf(qs_env%tb_tblite)
795 !get basis set
796 DO ikind = 1, nkind
797 qs_kind => qs_kind_set(ikind)
798 ! Setup proper xTB parameters
799 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
800 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
801 ! Set default parameters
802 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
803
804 NULLIFY (tmp_basis_set)
805 CALL tb_get_basis(qs_env%tb_tblite, tmp_basis_set, element_symbol, qs_kind%xtb_parameter, occ)
806 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
807 CALL set_xtb_atom_param(qs_kind%xtb_parameter, occupation=occ)
808
809 !setting the potential for the computation
810 zeff_correction = 0.0_dp
811 CALL init_potential(qs_kind%all_potential, itype="BARE", &
812 zeff=real(sum(occ), dp), zeff_correction=zeff_correction)
813 END DO
814 ELSE
815 NULLIFY (ewald_env, ewald_pw)
816 DO ikind = 1, nkind
817 qs_kind => qs_kind_set(ikind)
818 ! Setup proper xTB parameters
819 cpassert(.NOT. ASSOCIATED(qs_kind%xtb_parameter))
820 CALL allocate_xtb_atom_param(qs_kind%xtb_parameter)
821 ! Set default parameters
822 gfn_type = dft_control%qs_control%xtb_control%gfn_type
823 CALL get_qs_kind(qs_kind, element_symbol=element_symbol)
824 CALL xtb_parameters_init(qs_kind%xtb_parameter, gfn_type, element_symbol, &
825 xtb_control%parameter_file_path, xtb_control%parameter_file_name, &
826 para_env)
827 ! set dependent parameters
828 CALL xtb_parameters_set(qs_kind%xtb_parameter)
829 ! Generate basis set
830 NULLIFY (tmp_basis_set)
831 IF (qs_kind%xtb_parameter%z == 1) THEN
832 ! special case hydrogen
833 ngauss = xtb_control%h_sto_ng
834 ELSE
835 ngauss = xtb_control%sto_ng
836 END IF
837 IF (qs_kind%xtb_parameter%defined) THEN
838 CALL init_xtb_basis(qs_kind%xtb_parameter, tmp_basis_set, ngauss)
839 CALL add_basis_set_to_container(qs_kind%basis_sets, tmp_basis_set, "ORB")
840 ELSE
841 CALL set_qs_kind(qs_kind, ghost=.true.)
842 IF (ASSOCIATED(qs_kind%all_potential)) THEN
843 DEALLOCATE (qs_kind%all_potential%elec_conf)
844 DEALLOCATE (qs_kind%all_potential)
845 END IF
846 END IF
847 ! potential
848 IF (qs_kind%xtb_parameter%defined) THEN
849 zeff_correction = 0.0_dp
850 CALL init_potential(qs_kind%all_potential, itype="BARE", &
851 zeff=qs_kind%xtb_parameter%zeff, zeff_correction=zeff_correction)
852 CALL get_potential(qs_kind%all_potential, alpha_core_charge=alpha)
853 ccore = qs_kind%xtb_parameter%zeff*sqrt((alpha/pi)**3)
854 CALL set_potential(qs_kind%all_potential, ccore_charge=ccore)
855 qs_kind%xtb_parameter%zeff = qs_kind%xtb_parameter%zeff - zeff_correction
856 END IF
857 END DO
858 !
859 ! set repulsive potential range
860 !
861 ALLOCATE (xtb_control%rcpair(nkind, nkind))
862 CALL xtb_pp_radius(qs_kind_set, xtb_control%rcpair, xtb_control%eps_pair, xtb_control%kf)
863 ! check for Ewald
864 IF (xtb_control%do_ewald) THEN
865 ALLOCATE (ewald_env)
866 CALL ewald_env_create(ewald_env, para_env)
867 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
868 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
869 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
870 print_section => section_vals_get_subs_vals(qs_env%input, "PRINT%GRID_INFORMATION")
871 IF (gfn_type == 0) THEN
872 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
873 silent=silent, pset="EEQ")
874 ELSE
875 CALL read_ewald_section_tb(ewald_env, ewald_section, cell_ref%hmat, &
876 silent=silent)
877 END IF
878 ALLOCATE (ewald_pw)
879 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section=print_section)
880 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw)
881 END IF
882 END IF
883 END IF
884 ! lri or ri env initialization
885 lri_section => section_vals_get_subs_vals(qs_section, "LRIGPW")
886 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. &
887 dft_control%qs_control%lri_optbas .OR. &
888 dft_control%qs_control%method_id == do_method_rigpw) THEN
889 CALL lri_env_init(lri_env, lri_section)
890 CALL set_qs_env(qs_env, lri_env=lri_env)
891 END IF
892
893 ! *** Check basis and fill in missing parts ***
894 CALL check_qs_kind_set(qs_kind_set, dft_control, subsys_section=subsys_section)
895
896 ! *** Check that no all-electron potential is present if GPW or GAPW_XC
897 CALL get_qs_kind_set(qs_kind_set, all_potential_present=all_potential_present)
898 IF ((dft_control%qs_control%method_id == do_method_gpw) .OR. &
899 (dft_control%qs_control%method_id == do_method_gapw_xc) .OR. &
900 (dft_control%qs_control%method_id == do_method_ofgpw)) THEN
901 IF (all_potential_present) THEN
902 cpabort("All-electron calculations with GPW, GAPW_XC, and OFGPW are not implemented")
903 END IF
904 END IF
905
906 ! DFT+U
907 CALL get_qs_kind_set(qs_kind_set, dft_plus_u_atom_present=dft_control%dft_plus_u)
908
909 IF (dft_control%do_admm) THEN
910 ! Check if ADMM basis is available
911 CALL get_qs_env(qs_env, nkind=nkind)
912 DO ikind = 1, nkind
913 NULLIFY (aux_fit_basis)
914 qs_kind => qs_kind_set(ikind)
915 CALL get_qs_kind(qs_kind, basis_set=aux_fit_basis, basis_type="AUX_FIT")
916 IF (.NOT. (ASSOCIATED(aux_fit_basis))) THEN
917 ! AUX_FIT basis set is not available
918 cpabort("AUX_FIT basis set is not defined. ")
919 END IF
920 END DO
921 END IF
922
923 lribas = .false.
924 e1terms = .false.
925 IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
926 lribas = .true.
927 CALL get_qs_env(qs_env, lri_env=lri_env)
928 e1terms = lri_env%exact_1c_terms
929 END IF
930 IF (dft_control%qs_control%do_kg) THEN
931 CALL section_vals_val_get(dft_section, "KG_METHOD%TNADD_METHOD", i_val=tnadd_method)
932 IF (tnadd_method == kg_tnadd_embed_ri) lribas = .true.
933 END IF
934 IF (lribas) THEN
935 ! Check if LRI_AUX basis is available, auto-generate if needed
936 CALL get_qs_env(qs_env, nkind=nkind)
937 DO ikind = 1, nkind
938 NULLIFY (lri_aux_basis)
939 qs_kind => qs_kind_set(ikind)
940 CALL get_qs_kind(qs_kind, basis_set=lri_aux_basis, basis_type="LRI_AUX")
941 IF (.NOT. (ASSOCIATED(lri_aux_basis))) THEN
942 ! LRI_AUX basis set is not yet loaded
943 CALL cp_warn(__location__, "Automatic Generation of LRI_AUX basis. "// &
944 "This is experimental code.")
945 ! Generate a default basis
946 CALL create_lri_aux_basis_set(lri_aux_basis, qs_kind, dft_control%auto_basis_lri_aux, e1terms)
947 CALL add_basis_set_to_container(qs_kind%basis_sets, lri_aux_basis, "LRI_AUX")
948 END IF
949 END DO
950 END IF
951
952 CALL section_vals_val_get(qs_env%input, "DFT%XC%HF%RI%_SECTION_PARAMETERS_", l_val=do_ri_hfx)
953 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%HF%RI%_SECTION_PARAMETERS_", &
954 l_val=do_rpa_ri_exx)
955 IF (do_ri_hfx .OR. do_rpa_ri_exx) THEN
956 CALL get_qs_env(qs_env, nkind=nkind)
957 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
958 DO ikind = 1, nkind
959 NULLIFY (ri_hfx_basis)
960 qs_kind => qs_kind_set(ikind)
961 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_hfx_basis, &
962 basis_type="RI_HFX")
963 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
964 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
965 IF (dft_control%do_admm) THEN
966 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
967 basis_type="AUX_FIT", basis_sort=sort_basis)
968 ELSE
969 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hfx, &
970 basis_sort=sort_basis)
971 END IF
972 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HFX")
973 END IF
974 END DO
975 END IF
976
977 IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
978 ! Check if RI_HXC basis is available, auto-generate if needed
979 CALL get_qs_env(qs_env, nkind=nkind)
980 DO ikind = 1, nkind
981 NULLIFY (ri_hfx_basis)
982 qs_kind => qs_kind_set(ikind)
983 CALL get_qs_kind(qs_kind, basis_set=ri_hfx_basis, basis_type="RI_HXC")
984 IF (.NOT. (ASSOCIATED(ri_hfx_basis))) THEN
985 ! Generate a default basis
986 CALL create_ri_aux_basis_set(ri_hfx_basis, qs_kind, dft_control%auto_basis_ri_hxc)
987 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_hfx_basis, "RI_HXC")
988 END IF
989 END DO
990 END IF
991
992 ! Harris method
993 NULLIFY (harris_env)
994 CALL section_vals_val_get(dft_section, "HARRIS_METHOD%_SECTION_PARAMETERS_", &
995 l_val=qs_env%harris_method)
996 harris_section => section_vals_get_subs_vals(dft_section, "HARRIS_METHOD")
997 CALL harris_env_create(qs_env, harris_env, harris_section)
998 CALL set_qs_env(qs_env, harris_env=harris_env)
999 !
1000 IF (qs_env%harris_method) THEN
1001 CALL get_qs_env(qs_env, nkind=nkind)
1002 ! Check if RI_HXC basis is available, auto-generate if needed
1003 DO ikind = 1, nkind
1004 NULLIFY (tmp_basis_set)
1005 qs_kind => qs_kind_set(ikind)
1006 CALL get_qs_kind(qs_kind, basis_set=rhoin_basis, basis_type="RHOIN")
1007 IF (.NOT. (ASSOCIATED(rhoin_basis))) THEN
1008 ! Generate a default basis
1009 CALL create_ri_aux_basis_set(tmp_basis_set, qs_kind, dft_control%auto_basis_ri_hxc)
1010 IF (qs_env%harris_env%density_source == hden_atomic) THEN
1011 CALL create_primitive_basis_set(tmp_basis_set, rhoin_basis, lmax=0)
1012 CALL deallocate_gto_basis_set(tmp_basis_set)
1013 ELSE
1014 rhoin_basis => tmp_basis_set
1015 END IF
1016 CALL add_basis_set_to_container(qs_kind%basis_sets, rhoin_basis, "RHOIN")
1017 END IF
1018 END DO
1019 END IF
1020
1021 mp2_section => section_vals_get_subs_vals(qs_env%input, "DFT%XC%WF_CORRELATION")
1022 CALL section_vals_get(mp2_section, explicit=mp2_present)
1023 IF (mp2_present) THEN
1024
1025 ! basis should be sorted for imaginary time RPA/GW
1026 CALL section_vals_val_get(qs_env%input, "DFT%SORT_BASIS", i_val=sort_basis)
1027 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%LOW_SCALING%_SECTION_PARAMETERS_", &
1028 l_val=do_wfc_im_time)
1029
1030 IF (do_wfc_im_time .AND. sort_basis /= basis_sort_zet) THEN
1031 CALL cp_warn(__location__, &
1032 "Low-scaling RPA requires SORT_BASIS EXP keyword (in DFT input section) for good performance")
1033 END IF
1034
1035 ! Check if RI_AUX basis (for MP2/RPA) is given, auto-generate if not
1036 CALL mp2_env_create(qs_env%mp2_env)
1037 CALL get_qs_env(qs_env, mp2_env=mp2_env, nkind=nkind)
1038 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_MP2%_SECTION_PARAMETERS_", l_val=do_ri_mp2)
1039 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_SOS_MP2%_SECTION_PARAMETERS_", l_val=do_ri_sos_mp2)
1040 CALL section_vals_val_get(qs_env%input, "DFT%XC%WF_CORRELATION%RI_RPA%_SECTION_PARAMETERS_", l_val=do_ri_rpa)
1041 IF (do_ri_mp2 .OR. do_ri_sos_mp2 .OR. do_ri_rpa) THEN
1042 DO ikind = 1, nkind
1043 NULLIFY (ri_aux_basis_set)
1044 qs_kind => qs_kind_set(ikind)
1045 CALL get_qs_kind(qs_kind=qs_kind, basis_set=ri_aux_basis_set, &
1046 basis_type="RI_AUX")
1047 IF (.NOT. (ASSOCIATED(ri_aux_basis_set))) THEN
1048 ! RI_AUX basis set is not yet loaded
1049 ! Generate a default basis
1050 CALL create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, dft_control%auto_basis_ri_aux, basis_sort=sort_basis)
1051 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_aux_basis_set, "RI_AUX")
1052 ! Add a flag, which allows to check if the basis was generated
1053 ! when applying ERI_METHOD OS to mp2, ri-rpa, gw etc
1054 qs_env%mp2_env%ri_aux_auto_generated = .true.
1055 END IF
1056 END DO
1057 END IF
1058
1059 END IF
1060
1061 IF (dft_control%do_xas_tdp_calculation) THEN
1062 ! Check if RI_XAS basis is given, auto-generate if not
1063 CALL get_qs_env(qs_env, nkind=nkind)
1064 DO ikind = 1, nkind
1065 NULLIFY (ri_xas_basis)
1066 qs_kind => qs_kind_set(ikind)
1067 CALL get_qs_kind(qs_kind, basis_set=ri_xas_basis, basis_type="RI_XAS")
1068 IF (.NOT. ASSOCIATED(ri_xas_basis)) THEN
1069 ! Generate a default basis
1070 CALL create_ri_aux_basis_set(ri_xas_basis, qs_kind, dft_control%auto_basis_ri_xas)
1071 CALL add_basis_set_to_container(qs_kind%basis_sets, ri_xas_basis, "RI_XAS")
1072 END IF
1073 END DO
1074 END IF
1075
1076 ! *** Initialize the spherical harmonics and ***
1077 ! *** the orbital transformation matrices ***
1078 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto, maxlppl=maxlppl, maxlppnl=maxlppnl)
1079
1080 lmax_sphere = dft_control%qs_control%gapw_control%lmax_sphere
1081 IF (lmax_sphere .LT. 0) THEN
1082 lmax_sphere = 2*maxlgto
1083 dft_control%qs_control%gapw_control%lmax_sphere = lmax_sphere
1084 END IF
1085 IF (dft_control%qs_control%method_id == do_method_lrigpw .OR. dft_control%qs_control%lri_optbas) THEN
1086 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="LRI_AUX")
1087 !take maxlgto from lri basis if larger (usually)
1088 maxlgto = max(maxlgto, maxlgto_lri)
1089 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1090 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_HXC")
1091 maxlgto = max(maxlgto, maxlgto_lri)
1092 END IF
1093 IF (dft_control%do_xas_tdp_calculation) THEN
1094 !done as a precaution
1095 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="RI_XAS")
1096 maxlgto = max(maxlgto, maxlgto_lri)
1097 END IF
1098 maxl = max(2*maxlgto, maxlppl, maxlppnl, lmax_sphere) + 1
1099
1100 CALL init_orbital_pointers(maxl)
1101
1102 CALL init_spherical_harmonics(maxl, 0)
1103
1104 ! *** Initialise the qs_kind_set ***
1105 CALL init_qs_kind_set(qs_kind_set)
1106
1107 ! *** Initialise GAPW soft basis and projectors
1108 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1109 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1110 qs_control => dft_control%qs_control
1111 CALL init_gapw_basis_set(qs_kind_set, qs_control, qs_env%input)
1112 END IF
1113
1114 ! *** Initialize the pretabulation for the calculation of the ***
1115 ! *** incomplete Gamma function F_n(t) after McMurchie-Davidson ***
1116 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1117 maxl = max(3*maxlgto + 1, 0)
1118 CALL init_md_ftable(maxl)
1119
1120 ! *** Initialize the atomic interaction radii ***
1121 CALL init_interaction_radii(dft_control%qs_control, qs_kind_set)
1122 !
1123 IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1124 IF (.NOT. dft_control%qs_control%xtb_control%do_tblite) THEN
1125 ! cutoff radius
1126 DO ikind = 1, nkind
1127 qs_kind => qs_kind_set(ikind)
1128 IF (qs_kind%xtb_parameter%defined) THEN
1129 CALL get_qs_kind(qs_kind, basis_set=tmp_basis_set)
1130 rcut = xtb_control%coulomb_sr_cut
1131 fxx = 2.0_dp*xtb_control%coulomb_sr_eps*qs_kind%xtb_parameter%eta**2
1132 fxx = 0.80_dp*(1.0_dp/fxx)**0.3333_dp
1133 rcut = min(rcut, xtb_control%coulomb_sr_cut)
1134 qs_kind%xtb_parameter%rcut = min(rcut, fxx)
1135 ELSE
1136 qs_kind%xtb_parameter%rcut = 0.0_dp
1137 END IF
1138 END DO
1139 END IF
1140 END IF
1141
1142 IF (.NOT. be_silent) THEN
1143 CALL write_pgf_orb_radii("orb", atomic_kind_set, qs_kind_set, subsys_section)
1144 CALL write_pgf_orb_radii("aux", atomic_kind_set, qs_kind_set, subsys_section)
1145 CALL write_pgf_orb_radii("lri", atomic_kind_set, qs_kind_set, subsys_section)
1146 CALL write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
1147 CALL write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1148 CALL write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
1149 CALL write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
1150 END IF
1151
1152 ! *** Distribute molecules and atoms using the new data structures ***
1153 CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, &
1154 particle_set=particle_set, &
1155 local_particles=local_particles, &
1156 molecule_kind_set=molecule_kind_set, &
1157 molecule_set=molecule_set, &
1158 local_molecules=local_molecules, &
1159 force_env_section=qs_env%input)
1160
1161 ! *** SCF parameters ***
1162 ALLOCATE (scf_control)
1163 ! set (non)-self consistency
1164 IF (dft_control%qs_control%dftb) THEN
1165 scf_control%non_selfconsistent = .NOT. dft_control%qs_control%dftb_control%self_consistent
1166 END IF
1167 IF (dft_control%qs_control%xtb) THEN
1168 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1169 scf_control%non_selfconsistent = .false.
1170 ELSE
1171 scf_control%non_selfconsistent = (dft_control%qs_control%xtb_control%gfn_type == 0)
1172 END IF
1173 END IF
1174 IF (qs_env%harris_method) THEN
1175 scf_control%non_selfconsistent = .true.
1176 END IF
1177 CALL scf_c_create(scf_control)
1178 CALL scf_c_read_parameters(scf_control, dft_section)
1179 ! *** Allocate the data structure for Quickstep energies ***
1180 CALL allocate_qs_energy(energy)
1181
1182 ! check for orthogonal basis
1183 has_unit_metric = .false.
1184 IF (dft_control%qs_control%semi_empirical) THEN
1185 IF (dft_control%qs_control%se_control%orthogonal_basis) has_unit_metric = .true.
1186 END IF
1187 IF (dft_control%qs_control%dftb) THEN
1188 IF (dft_control%qs_control%dftb_control%orthogonal_basis) has_unit_metric = .true.
1189 END IF
1190 CALL set_qs_env(qs_env, has_unit_metric=has_unit_metric)
1191
1192 ! *** Activate the interpolation ***
1193 CALL wfi_create(wf_history, &
1194 interpolation_method_nr= &
1195 dft_control%qs_control%wf_interpolation_method_nr, &
1196 extrapolation_order=dft_control%qs_control%wf_extrapolation_order, &
1197 has_unit_metric=has_unit_metric)
1198
1199 ! *** Set the current Quickstep environment ***
1200 CALL set_qs_env(qs_env=qs_env, &
1201 scf_control=scf_control, &
1202 wf_history=wf_history)
1203
1204 CALL qs_subsys_set(subsys, &
1205 cell_ref=cell_ref, &
1206 use_ref_cell=use_ref_cell, &
1207 energy=energy, &
1208 force=force)
1209
1210 CALL get_qs_env(qs_env, ks_env=ks_env)
1211 CALL set_ks_env(ks_env, dft_control=dft_control)
1212
1213 CALL qs_subsys_set(subsys, local_molecules=local_molecules, &
1214 local_particles=local_particles, cell=cell)
1215
1216 CALL distribution_1d_release(local_particles)
1217 CALL distribution_1d_release(local_molecules)
1218 CALL wfi_release(wf_history)
1219
1220 CALL get_qs_env(qs_env=qs_env, &
1221 atomic_kind_set=atomic_kind_set, &
1222 dft_control=dft_control, &
1223 scf_control=scf_control)
1224
1225 ! decide what conditions need mo_derivs
1226 ! right now, this only appears to be OT
1227 IF (dft_control%qs_control%do_ls_scf .OR. &
1228 dft_control%qs_control%do_almo_scf) THEN
1229 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1230 ELSE
1231 IF (scf_control%use_ot) THEN
1232 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.true.)
1233 ELSE
1234 CALL set_qs_env(qs_env=qs_env, requires_mo_derivs=.false.)
1235 END IF
1236 END IF
1237
1238 ! XXXXXXX this is backwards XXXXXXXX
1239 dft_control%smear = scf_control%smear%do_smear
1240
1241 ! Periodic efield needs equal occupation and orbital gradients
1242 IF (.NOT. (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb)) THEN
1243 IF (dft_control%apply_period_efield) THEN
1244 CALL get_qs_env(qs_env=qs_env, requires_mo_derivs=orb_gradient)
1245 IF (.NOT. orb_gradient) THEN
1246 CALL cp_abort(__location__, "Periodic Efield needs orbital gradient and direct optimization."// &
1247 " Use the OT optimization method.")
1248 END IF
1249 IF (dft_control%smear) THEN
1250 CALL cp_abort(__location__, "Periodic Efield needs equal occupation numbers."// &
1251 " Smearing option is not possible.")
1252 END IF
1253 END IF
1254 END IF
1255
1256 ! Initialize the GAPW local densities and potentials
1257 IF (dft_control%qs_control%method_id == do_method_gapw .OR. &
1258 dft_control%qs_control%method_id == do_method_gapw_xc) THEN
1259 ! *** Allocate and initialize the set of atomic densities ***
1260 NULLIFY (rho_atom_set)
1261 gapw_control => dft_control%qs_control%gapw_control
1262 CALL init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
1263 CALL set_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
1264 IF (dft_control%qs_control%method_id /= do_method_gapw_xc) THEN
1265 CALL get_qs_env(qs_env=qs_env, local_rho_set=local_rho_set, natom=natom)
1266 ! *** Allocate and initialize the compensation density rho0 ***
1267 CALL init_rho0(local_rho_set, qs_env, gapw_control)
1268 ! *** Allocate and Initialize the local coulomb term ***
1269 CALL init_coulomb_local(qs_env%hartree_local, natom)
1270 END IF
1271 ! NLCC
1272 CALL init_gapw_nlcc(qs_kind_set)
1273 ELSE IF (dft_control%qs_control%method_id == do_method_lrigpw) THEN
1274 ! allocate local ri environment
1275 ! nothing to do here?
1276 ELSE IF (dft_control%qs_control%method_id == do_method_rigpw) THEN
1277 ! allocate ri environment
1278 ! nothing to do here?
1279 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1280 NULLIFY (se_store_int_env, se_nddo_mpole, se_nonbond_env)
1281 natom = SIZE(particle_set)
1282 se_section => section_vals_get_subs_vals(qs_section, "SE")
1283 se_control => dft_control%qs_control%se_control
1284
1285 ! Make the cutoff radii choice a bit smarter
1286 CALL se_cutoff_compatible(se_control, se_section, cell, output_unit)
1287
1288 SELECT CASE (dft_control%qs_control%method_id)
1289 CASE DEFAULT
1290 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1291 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1292 ! Neighbor lists have to be MAX(interaction range, orbital range)
1293 ! set new kind radius
1294 CALL init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
1295 END SELECT
1296 ! Initialize to zero the max multipole to treat in the EWALD scheme..
1297 se_control%max_multipole = do_multipole_none
1298 ! check for Ewald
1299 IF (se_control%do_ewald .OR. se_control%do_ewald_gks) THEN
1300 ALLOCATE (ewald_env)
1301 CALL ewald_env_create(ewald_env, para_env)
1302 poisson_section => section_vals_get_subs_vals(dft_section, "POISSON")
1303 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
1304 ewald_section => section_vals_get_subs_vals(poisson_section, "EWALD")
1305 print_section => section_vals_get_subs_vals(qs_env%input, &
1306 "PRINT%GRID_INFORMATION")
1307 CALL read_ewald_section(ewald_env, ewald_section)
1308 ! Create ewald grids
1309 ALLOCATE (ewald_pw)
1310 CALL ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, &
1311 print_section=print_section)
1312 ! Initialize ewald grids
1313 CALL ewald_pw_grid_update(ewald_pw, ewald_env, cell%hmat)
1314 ! Setup the nonbond environment (real space part of Ewald)
1315 CALL ewald_env_get(ewald_env, rcut=ewald_rcut)
1316 ! Setup the maximum level of multipoles to be treated in the periodic SE scheme
1317 IF (se_control%do_ewald) THEN
1318 CALL ewald_env_get(ewald_env, max_multipole=se_control%max_multipole)
1319 END IF
1320 CALL section_vals_val_get(se_section, "NEIGHBOR_LISTS%VERLET_SKIN", &
1321 r_val=verlet_skin)
1322 ALLOCATE (se_nonbond_env)
1323 CALL fist_nonbond_env_create(se_nonbond_env, atomic_kind_set, do_nonbonded=.true., &
1324 do_electrostatics=.true., verlet_skin=verlet_skin, ewald_rcut=ewald_rcut, &
1325 ei_scale14=0.0_dp, vdw_scale14=0.0_dp, shift_cutoff=.false.)
1326 ! Create and Setup NDDO multipole environment
1327 CALL nddo_mpole_setup(se_nddo_mpole, natom)
1328 CALL set_qs_env(qs_env, ewald_env=ewald_env, ewald_pw=ewald_pw, &
1329 se_nonbond_env=se_nonbond_env, se_nddo_mpole=se_nddo_mpole)
1330 ! Handle the residual integral part 1/R^3
1331 CALL semi_empirical_expns3_setup(qs_kind_set, se_control, &
1332 dft_control%qs_control%method_id)
1333 END IF
1334 ! Taper function
1335 CALL se_taper_create(se_taper, se_control%integral_screening, se_control%do_ewald, &
1336 se_control%taper_cou, se_control%range_cou, &
1337 se_control%taper_exc, se_control%range_exc, &
1338 se_control%taper_scr, se_control%range_scr, &
1339 se_control%taper_lrc, se_control%range_lrc)
1340 CALL set_qs_env(qs_env, se_taper=se_taper)
1341 ! Store integral environment
1342 CALL semi_empirical_si_create(se_store_int_env, se_section)
1343 CALL set_qs_env(qs_env, se_store_int_env=se_store_int_env)
1344 END IF
1345
1346 ! Initialize possible dispersion parameters
1347 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1348 dft_control%qs_control%method_id == do_method_gapw .OR. &
1349 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1350 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1351 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1352 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1353 ALLOCATE (dispersion_env)
1354 NULLIFY (xc_section)
1355 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1356 CALL qs_dispersion_env_set(dispersion_env, xc_section)
1357 IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
1358 NULLIFY (pp_section)
1359 pp_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%PAIR_POTENTIAL")
1360 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
1361 ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
1362 NULLIFY (nl_section)
1363 nl_section => section_vals_get_subs_vals(xc_section, "VDW_POTENTIAL%NON_LOCAL")
1364 CALL qs_dispersion_nonloc_init(dispersion_env, para_env)
1365 END IF
1366 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1367 ELSE IF (dft_control%qs_control%method_id == do_method_dftb) THEN
1368 ALLOCATE (dispersion_env)
1369 ! set general defaults
1370 dispersion_env%doabc = .false.
1371 dispersion_env%c9cnst = .false.
1372 dispersion_env%lrc = .false.
1373 dispersion_env%srb = .false.
1374 dispersion_env%verbose = .false.
1375 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1376 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1377 dispersion_env%d3_exclude_pair)
1378 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1379 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1380 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1381 IF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3) THEN
1382 dispersion_env%type = xc_vdw_fun_pairpot
1383 dispersion_env%pp_type = vdw_pairpot_dftd3
1384 dispersion_env%eps_cn = dftb_control%epscn
1385 dispersion_env%s6 = dftb_control%sd3(1)
1386 dispersion_env%sr6 = dftb_control%sd3(2)
1387 dispersion_env%s8 = dftb_control%sd3(3)
1388 dispersion_env%domol = .false.
1389 dispersion_env%kgc8 = 0._dp
1390 dispersion_env%rc_disp = dftb_control%rcdisp
1391 dispersion_env%exp_pre = 0._dp
1392 dispersion_env%scaling = 0._dp
1393 dispersion_env%nd3_exclude_pair = 0
1394 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1395 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1396 ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d3bj) THEN
1397 dispersion_env%type = xc_vdw_fun_pairpot
1398 dispersion_env%pp_type = vdw_pairpot_dftd3bj
1399 dispersion_env%eps_cn = dftb_control%epscn
1400 dispersion_env%s6 = dftb_control%sd3bj(1)
1401 dispersion_env%a1 = dftb_control%sd3bj(2)
1402 dispersion_env%s8 = dftb_control%sd3bj(3)
1403 dispersion_env%a2 = dftb_control%sd3bj(4)
1404 dispersion_env%domol = .false.
1405 dispersion_env%kgc8 = 0._dp
1406 dispersion_env%rc_disp = dftb_control%rcdisp
1407 dispersion_env%exp_pre = 0._dp
1408 dispersion_env%scaling = 0._dp
1409 dispersion_env%nd3_exclude_pair = 0
1410 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1411 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1412 ELSEIF (dftb_control%dispersion .AND. dftb_control%dispersion_type == dispersion_d2) THEN
1413 dispersion_env%type = xc_vdw_fun_pairpot
1414 dispersion_env%pp_type = vdw_pairpot_dftd2
1415 dispersion_env%exp_pre = dftb_control%exp_pre
1416 dispersion_env%scaling = dftb_control%scaling
1417 dispersion_env%parameter_file_name = dftb_control%dispersion_parameter_file
1418 dispersion_env%rc_disp = dftb_control%rcdisp
1419 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1420 ELSE
1421 dispersion_env%type = xc_vdw_fun_none
1422 END IF
1423 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1424 ELSE IF (dft_control%qs_control%method_id == do_method_xtb) THEN
1425 IF (.NOT. (dft_control%qs_control%xtb_control%do_tblite)) THEN
1426 ALLOCATE (dispersion_env)
1427 ! set general defaults
1428 dispersion_env%doabc = .false.
1429 dispersion_env%c9cnst = .false.
1430 dispersion_env%lrc = .false.
1431 dispersion_env%srb = .false.
1432 dispersion_env%verbose = .false.
1433 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, &
1434 dispersion_env%r0ab, dispersion_env%rcov, &
1435 dispersion_env%r2r4, dispersion_env%cn, &
1436 dispersion_env%cnkind, dispersion_env%cnlist, &
1437 dispersion_env%d3_exclude_pair)
1438 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1439 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1440 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1441 dispersion_env%type = xc_vdw_fun_pairpot
1442 dispersion_env%eps_cn = xtb_control%epscn
1443 dispersion_env%s6 = xtb_control%s6
1444 dispersion_env%s8 = xtb_control%s8
1445 dispersion_env%a1 = xtb_control%a1
1446 dispersion_env%a2 = xtb_control%a2
1447 dispersion_env%domol = .false.
1448 dispersion_env%kgc8 = 0._dp
1449 dispersion_env%rc_disp = xtb_control%rcdisp
1450 dispersion_env%rc_d4 = xtb_control%rcdisp
1451 dispersion_env%exp_pre = 0._dp
1452 dispersion_env%scaling = 0._dp
1453 dispersion_env%nd3_exclude_pair = 0
1454 dispersion_env%parameter_file_name = xtb_control%dispersion_parameter_file
1455 !
1456 SELECT CASE (xtb_control%vdw_type)
1457 CASE (xtb_vdw_type_none, xtb_vdw_type_d3)
1458 dispersion_env%pp_type = vdw_pairpot_dftd3bj
1459 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1460 IF (xtb_control%vdw_type == xtb_vdw_type_none) dispersion_env%type = xc_vdw_fun_none
1461 CASE (xtb_vdw_type_d4)
1462 dispersion_env%pp_type = vdw_pairpot_dftd4
1463 dispersion_env%ref_functional = "none"
1464 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, &
1465 dispersion_env, para_env=para_env)
1466 dispersion_env%cnfun = 2
1467 CASE DEFAULT
1468 cpabort("vdw type")
1469 END SELECT
1470 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1471 END IF
1472 ELSE IF (dft_control%qs_control%semi_empirical) THEN
1473 ALLOCATE (dispersion_env)
1474 ! set general defaults
1475 dispersion_env%doabc = .false.
1476 dispersion_env%c9cnst = .false.
1477 dispersion_env%lrc = .false.
1478 dispersion_env%srb = .false.
1479 dispersion_env%verbose = .false.
1480 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
1481 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
1482 dispersion_env%d3_exclude_pair)
1483 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
1484 dispersion_env%d2y_dx2, dispersion_env%dftd_section)
1485 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
1486 IF (se_control%dispersion) THEN
1487 dispersion_env%type = xc_vdw_fun_pairpot
1488 dispersion_env%pp_type = vdw_pairpot_dftd3
1489 dispersion_env%eps_cn = se_control%epscn
1490 dispersion_env%s6 = se_control%sd3(1)
1491 dispersion_env%sr6 = se_control%sd3(2)
1492 dispersion_env%s8 = se_control%sd3(3)
1493 dispersion_env%domol = .false.
1494 dispersion_env%kgc8 = 0._dp
1495 dispersion_env%rc_disp = se_control%rcdisp
1496 dispersion_env%exp_pre = 0._dp
1497 dispersion_env%scaling = 0._dp
1498 dispersion_env%nd3_exclude_pair = 0
1499 dispersion_env%parameter_file_name = se_control%dispersion_parameter_file
1500 CALL qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, para_env=para_env)
1501 ELSE
1502 dispersion_env%type = xc_vdw_fun_none
1503 END IF
1504 CALL set_qs_env(qs_env, dispersion_env=dispersion_env)
1505 END IF
1506
1507 ! Initialize possible geomertical counterpoise correction potential
1508 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1509 dft_control%qs_control%method_id == do_method_gapw .OR. &
1510 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1511 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1512 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1513 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1514 ALLOCATE (gcp_env)
1515 NULLIFY (xc_section)
1516 xc_section => section_vals_get_subs_vals(dft_section, "XC")
1517 CALL qs_gcp_env_set(gcp_env, xc_section)
1518 CALL qs_gcp_init(qs_env, gcp_env)
1519 CALL set_qs_env(qs_env, gcp_env=gcp_env)
1520 END IF
1521
1522 ! *** Allocate the MO data types ***
1523 CALL get_qs_kind_set(qs_kind_set, nsgf=n_ao, nelectron=nelectron)
1524
1525 ! the total number of electrons
1526 nelectron = nelectron - dft_control%charge
1527
1528 IF (dft_control%multiplicity == 0) THEN
1529 IF (modulo(nelectron, 2) == 0) THEN
1530 dft_control%multiplicity = 1
1531 ELSE
1532 dft_control%multiplicity = 2
1533 END IF
1534 END IF
1535
1536 multiplicity = dft_control%multiplicity
1537
1538 IF ((dft_control%nspins < 1) .OR. (dft_control%nspins > 2)) THEN
1539 cpabort("nspins should be 1 or 2 for the time being ...")
1540 END IF
1541
1542 IF ((modulo(nelectron, 2) /= 0) .AND. (dft_control%nspins == 1)) THEN
1543 IF (.NOT. dft_control%qs_control%ofgpw .AND. .NOT. dft_control%smear) THEN
1544 cpabort("Use the LSD option for an odd number of electrons")
1545 END IF
1546 END IF
1547
1548 ! The transition potential method to calculate XAS needs LSD
1549 IF (dft_control%do_xas_calculation) THEN
1550 IF (dft_control%nspins == 1) THEN
1551 cpabort("Use the LSD option for XAS with transition potential")
1552 END IF
1553 END IF
1554
1555 ! assigning the number of states per spin initial version, not yet very
1556 ! general. Should work for an even number of electrons and a single
1557 ! additional electron this set of options that requires full matrices,
1558 ! however, makes things a bit ugly right now.... we try to make a
1559 ! distinction between the number of electrons per spin and the number of
1560 ! MOs per spin this should allow the use of fractional occupations later
1561 ! on
1562 IF (dft_control%qs_control%ofgpw) THEN
1563
1564 IF (dft_control%nspins == 1) THEN
1565 maxocc = nelectron
1566 nelectron_spin(1) = nelectron
1567 nelectron_spin(2) = 0
1568 n_mo(1) = 1
1569 n_mo(2) = 0
1570 ELSE
1571 IF (modulo(nelectron + multiplicity - 1, 2) /= 0) THEN
1572 cpabort("LSD: try to use a different multiplicity")
1573 END IF
1574 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1575 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1576 IF (nelectron_spin(1) < 0) THEN
1577 cpabort("LSD: too few electrons for this multiplicity")
1578 END IF
1579 maxocc = maxval(nelectron_spin)
1580 n_mo(1) = min(nelectron_spin(1), 1)
1581 n_mo(2) = min(nelectron_spin(2), 1)
1582 END IF
1583
1584 ELSE
1585
1586 IF (dft_control%nspins == 1) THEN
1587 maxocc = 2.0_dp
1588 nelectron_spin(1) = nelectron
1589 nelectron_spin(2) = 0
1590 IF (modulo(nelectron, 2) == 0) THEN
1591 n_mo(1) = nelectron/2
1592 ELSE
1593 n_mo(1) = int(nelectron/2._dp) + 1
1594 END IF
1595 n_mo(2) = 0
1596 ELSE
1597 maxocc = 1.0_dp
1598
1599 ! The simplist spin distribution is written here. Special cases will
1600 ! need additional user input
1601 IF (modulo(nelectron + multiplicity - 1, 2) /= 0) THEN
1602 cpabort("LSD: try to use a different multiplicity")
1603 END IF
1604
1605 nelectron_spin(1) = (nelectron + multiplicity - 1)/2
1606 nelectron_spin(2) = (nelectron - multiplicity + 1)/2
1607
1608 IF (nelectron_spin(2) < 0) THEN
1609 cpabort("LSD: too few electrons for this multiplicity")
1610 END IF
1611
1612 n_mo(1) = nelectron_spin(1)
1613 n_mo(2) = nelectron_spin(2)
1614
1615 END IF
1616
1617 END IF
1618
1619 ! Read the total_zeff_corr here [SGh]
1620 CALL get_qs_kind_set(qs_kind_set, total_zeff_corr=total_zeff_corr)
1621 ! store it in qs_env
1622 qs_env%total_zeff_corr = total_zeff_corr
1623
1624 ! store the number of electrons once an for all
1625 CALL qs_subsys_set(subsys, &
1626 nelectron_total=nelectron, &
1627 nelectron_spin=nelectron_spin)
1628
1629 ! Check and set number of added (unoccupied) MOs
1630 IF (dft_control%nspins == 2) THEN
1631 IF (scf_control%added_mos(2) < 0) THEN
1632 n_mo_add = n_ao - n_mo(2) ! use all available MOs
1633 ELSEIF (scf_control%added_mos(2) > 0) THEN
1634 n_mo_add = scf_control%added_mos(2)
1635 ELSE
1636 n_mo_add = scf_control%added_mos(1)
1637 END IF
1638 IF (n_mo_add > n_ao - n_mo(2)) THEN
1639 cpwarn("More ADDED_MOs requested for beta spin than available.")
1640 END IF
1641 scf_control%added_mos(2) = min(n_mo_add, n_ao - n_mo(2))
1642 n_mo(2) = n_mo(2) + scf_control%added_mos(2)
1643 END IF
1644
1645 ! proceed alpha orbitals after the beta orbitals; this is essential to avoid
1646 ! reduction in the number of available unoccupied molecular orbitals.
1647 ! E.g. n_ao = 10, nelectrons = 10, multiplicity = 3 implies n_mo(1) = 6, n_mo(2) = 4;
1648 ! added_mos(1:2) = (6,undef) should increase the number of molecular orbitals as
1649 ! n_mo(1) = min(n_ao, n_mo(1) + added_mos(1)) = 10, n_mo(2) = 10.
1650 ! However, if we try to proceed alpha orbitals first, this leads us n_mo(1:2) = (10,8)
1651 ! due to the following assignment instruction above:
1652 ! IF (scf_control%added_mos(2) > 0) THEN ... ELSE; n_mo_add = scf_control%added_mos(1); END IF
1653 IF (scf_control%added_mos(1) < 0) THEN
1654 scf_control%added_mos(1) = n_ao - n_mo(1) ! use all available MOs
1655 ELSEIF (scf_control%added_mos(1) > n_ao - n_mo(1)) THEN
1656 CALL cp_warn(__location__, &
1657 "More added MOs requested than available. "// &
1658 "The full set of unoccupied MOs will be used. "// &
1659 "Use 'ADDED_MOS -1' to always use all available MOs "// &
1660 "and to get rid of this warning.")
1661 END IF
1662 scf_control%added_mos(1) = min(scf_control%added_mos(1), n_ao - n_mo(1))
1663 n_mo(1) = n_mo(1) + scf_control%added_mos(1)
1664
1665 IF (dft_control%nspins == 2) THEN
1666 IF (n_mo(2) > n_mo(1)) &
1667 CALL cp_warn(__location__, &
1668 "More beta than alpha MOs requested. "// &
1669 "The number of beta MOs will be reduced to the number alpha MOs.")
1670 n_mo(2) = min(n_mo(1), n_mo(2))
1671 cpassert(n_mo(1) >= nelectron_spin(1))
1672 cpassert(n_mo(2) >= nelectron_spin(2))
1673 END IF
1674
1675 ! kpoints
1676 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
1677 IF (do_kpoints .AND. dft_control%nspins == 2) THEN
1678 ! we need equal number of calculated states
1679 IF (n_mo(2) /= n_mo(1)) &
1680 CALL cp_warn(__location__, &
1681 "Kpoints: Different number of MOs requested. "// &
1682 "The number of beta MOs will be set to the number alpha MOs.")
1683 n_mo(2) = n_mo(1)
1684 cpassert(n_mo(1) >= nelectron_spin(1))
1685 cpassert(n_mo(2) >= nelectron_spin(2))
1686 END IF
1687
1688 ! Compatibility checks for smearing
1689 IF (scf_control%smear%do_smear) THEN
1690 IF (scf_control%added_mos(1) == 0) THEN
1691 cpabort("Extra MOs (ADDED_MOS) are required for smearing")
1692 END IF
1693 END IF
1694
1695 ! *** Some options require that all MOs are computed ... ***
1696 IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, &
1697 "PRINT%MO/CARTESIAN"), &
1698 cp_p_file) .OR. &
1699 (scf_control%level_shift /= 0.0_dp) .OR. &
1700 (scf_control%diagonalization%eps_jacobi /= 0.0_dp) .OR. &
1701 (dft_control%roks .AND. (.NOT. scf_control%use_ot))) THEN
1702 n_mo(:) = n_ao
1703 END IF
1704
1705 ! Compatibility checks for ROKS
1706 IF (dft_control%roks .AND. (.NOT. scf_control%use_ot)) THEN
1707 IF (scf_control%roks_scheme == general_roks) THEN
1708 cpwarn("General ROKS scheme is not yet tested!")
1709 END IF
1710 IF (scf_control%smear%do_smear) THEN
1711 CALL cp_abort(__location__, &
1712 "The options ROKS and SMEAR are not compatible. "// &
1713 "Try UKS instead of ROKS")
1714 END IF
1715 END IF
1716 IF (dft_control%low_spin_roks) THEN
1717 SELECT CASE (dft_control%qs_control%method_id)
1718 CASE DEFAULT
1719 CASE (do_method_xtb, do_method_dftb)
1720 CALL cp_abort(__location__, &
1721 "xTB/DFTB methods are not compatible with low spin ROKS.")
1722 CASE (do_method_rm1, do_method_am1, do_method_mndo, do_method_pm3, &
1723 do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
1724 CALL cp_abort(__location__, &
1725 "SE methods are not compatible with low spin ROKS.")
1726 END SELECT
1727 END IF
1728
1729 ! in principle the restricted calculation could be performed
1730 ! using just one set of MOs and special casing most of the code
1731 ! right now we'll just take care of what is effectively an additional constraint
1732 ! at as few places as possible, just duplicating the beta orbitals
1733 IF (dft_control%restricted .AND. (output_unit > 0)) THEN
1734 ! it is really not yet tested till the end ! Joost
1735 WRITE (output_unit, *) ""
1736 WRITE (output_unit, *) " **************************************"
1737 WRITE (output_unit, *) " restricted calculation cutting corners"
1738 WRITE (output_unit, *) " experimental feature, check code "
1739 WRITE (output_unit, *) " **************************************"
1740 END IF
1741
1742 ! no point in allocating these things here ?
1743 IF (dft_control%qs_control%do_ls_scf) THEN
1744 NULLIFY (mos)
1745 ELSE
1746 ALLOCATE (mos(dft_control%nspins))
1747 DO ispin = 1, dft_control%nspins
1748 CALL allocate_mo_set(mo_set=mos(ispin), &
1749 nao=n_ao, &
1750 nmo=n_mo(ispin), &
1751 nelectron=nelectron_spin(ispin), &
1752 n_el_f=real(nelectron_spin(ispin), dp), &
1753 maxocc=maxocc, &
1754 flexible_electron_count=dft_control%relax_multiplicity)
1755 END DO
1756 END IF
1757
1758 CALL set_qs_env(qs_env, mos=mos)
1759
1760 ! allocate mos when switch_surf_dip is triggered [SGh]
1761 IF (dft_control%switch_surf_dip) THEN
1762 ALLOCATE (mos_last_converged(dft_control%nspins))
1763 DO ispin = 1, dft_control%nspins
1764 CALL allocate_mo_set(mo_set=mos_last_converged(ispin), &
1765 nao=n_ao, &
1766 nmo=n_mo(ispin), &
1767 nelectron=nelectron_spin(ispin), &
1768 n_el_f=real(nelectron_spin(ispin), dp), &
1769 maxocc=maxocc, &
1770 flexible_electron_count=dft_control%relax_multiplicity)
1771 END DO
1772 CALL set_qs_env(qs_env, mos_last_converged=mos_last_converged)
1773 END IF
1774
1775 IF (.NOT. be_silent) THEN
1776 ! Print the DFT control parameters
1777 CALL write_dft_control(dft_control, dft_section)
1778
1779 ! Print the vdW control parameters
1780 IF (dft_control%qs_control%method_id == do_method_gpw .OR. &
1781 dft_control%qs_control%method_id == do_method_gapw .OR. &
1782 dft_control%qs_control%method_id == do_method_gapw_xc .OR. &
1783 dft_control%qs_control%method_id == do_method_lrigpw .OR. &
1784 dft_control%qs_control%method_id == do_method_rigpw .OR. &
1785 dft_control%qs_control%method_id == do_method_dftb .OR. &
1786 (dft_control%qs_control%method_id == do_method_xtb .AND. &
1787 (.NOT. dft_control%qs_control%xtb_control%do_tblite)) .OR. &
1788 dft_control%qs_control%method_id == do_method_ofgpw) THEN
1789 CALL get_qs_env(qs_env, dispersion_env=dispersion_env)
1790 CALL qs_write_dispersion(qs_env, dispersion_env)
1791 END IF
1792
1793 ! Print the Quickstep control parameters
1794 CALL write_qs_control(dft_control%qs_control, dft_section)
1795
1796 ! Print the ADMM control parameters
1797 IF (dft_control%do_admm) THEN
1798 CALL write_admm_control(dft_control%admm_control, dft_section)
1799 END IF
1800
1801 ! Print XES/XAS control parameters
1802 IF (dft_control%do_xas_calculation) THEN
1803 CALL cite_reference(iannuzzi2007)
1804 !CALL write_xas_control(dft_control%xas_control,dft_section)
1805 END IF
1806
1807 ! Print the unnormalized basis set information (input data)
1808 CALL write_gto_basis_sets(qs_kind_set, subsys_section)
1809
1810 ! Print the atomic kind set
1811 CALL write_qs_kind_set(qs_kind_set, subsys_section)
1812
1813 ! Print the molecule kind set
1814 CALL write_molecule_kind_set(molecule_kind_set, subsys_section)
1815
1816 ! Print the total number of kinds, atoms, basis functions etc.
1817 CALL write_total_numbers(qs_kind_set, particle_set, qs_env%input)
1818
1819 ! Print the atomic coordinates
1820 CALL write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label="QUICKSTEP")
1821
1822 ! Print the interatomic distances
1823 CALL write_particle_distances(particle_set, cell, subsys_section)
1824
1825 ! Print the requested structure data
1826 CALL write_structure_data(particle_set, cell, subsys_section)
1827
1828 ! Print symmetry information
1829 CALL write_symmetry(particle_set, cell, subsys_section)
1830
1831 ! Print the SCF parameters
1832 IF ((.NOT. dft_control%qs_control%do_ls_scf) .AND. &
1833 (.NOT. dft_control%qs_control%do_almo_scf)) THEN
1834 CALL scf_c_write_parameters(scf_control, dft_section)
1835 END IF
1836 END IF
1837
1838 ! Sets up pw_env, qs_charges, mpools ...
1839 CALL qs_env_setup(qs_env)
1840
1841 ! Allocate and initialise rho0 soft on the global grid
1842 IF (dft_control%qs_control%method_id == do_method_gapw) THEN
1843 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole)
1844 CALL rho0_s_grid_create(pw_env, rho0_mpole)
1845 END IF
1846
1847 IF (output_unit > 0) CALL m_flush(output_unit)
1848 CALL timestop(handle)
1849
1850 END SUBROUTINE qs_init_subsys
1851
1852! **************************************************************************************************
1853!> \brief Write the total number of kinds, atoms, etc. to the logical unit
1854!> number lunit.
1855!> \param qs_kind_set ...
1856!> \param particle_set ...
1857!> \param force_env_section ...
1858!> \author Creation (06.10.2000)
1859! **************************************************************************************************
1860 SUBROUTINE write_total_numbers(qs_kind_set, particle_set, force_env_section)
1861
1862 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1863 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1864 TYPE(section_vals_type), POINTER :: force_env_section
1865
1866 INTEGER :: maxlgto, maxlppl, maxlppnl, natom, ncgf, &
1867 nkind, npgf, nset, nsgf, nshell, &
1868 output_unit
1869 TYPE(cp_logger_type), POINTER :: logger
1870
1871 NULLIFY (logger)
1872 logger => cp_get_default_logger()
1873 output_unit = cp_print_key_unit_nr(logger, force_env_section, "PRINT%TOTAL_NUMBERS", &
1874 extension=".Log")
1875
1876 IF (output_unit > 0) THEN
1877 natom = SIZE(particle_set)
1878 nkind = SIZE(qs_kind_set)
1879
1880 CALL get_qs_kind_set(qs_kind_set, &
1881 maxlgto=maxlgto, &
1882 ncgf=ncgf, &
1883 npgf=npgf, &
1884 nset=nset, &
1885 nsgf=nsgf, &
1886 nshell=nshell, &
1887 maxlppl=maxlppl, &
1888 maxlppnl=maxlppnl)
1889
1890 WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
1891 "TOTAL NUMBERS AND MAXIMUM NUMBERS"
1892
1893 IF (nset + npgf + ncgf > 0) THEN
1894 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
1895 "Total number of", &
1896 "- Atomic kinds: ", nkind, &
1897 "- Atoms: ", natom, &
1898 "- Shell sets: ", nset, &
1899 "- Shells: ", nshell, &
1900 "- Primitive Cartesian functions: ", npgf, &
1901 "- Cartesian basis functions: ", ncgf, &
1902 "- Spherical basis functions: ", nsgf
1903 ELSE IF (nshell + nsgf > 0) THEN
1904 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
1905 "Total number of", &
1906 "- Atomic kinds: ", nkind, &
1907 "- Atoms: ", natom, &
1908 "- Shells: ", nshell, &
1909 "- Spherical basis functions: ", nsgf
1910 ELSE
1911 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T71,I10))") &
1912 "Total number of", &
1913 "- Atomic kinds: ", nkind, &
1914 "- Atoms: ", natom
1915 END IF
1916
1917 IF ((maxlppl > -1) .AND. (maxlppnl > -1)) THEN
1918 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
1919 "Maximum angular momentum of the", &
1920 "- Orbital basis functions: ", maxlgto, &
1921 "- Local part of the GTH pseudopotential: ", maxlppl, &
1922 "- Non-local part of the GTH pseudopotential: ", maxlppnl
1923 ELSEIF (maxlppl > -1) THEN
1924 WRITE (unit=output_unit, fmt="(/,T3,A,(T30,A,T75,I6))") &
1925 "Maximum angular momentum of the", &
1926 "- Orbital basis functions: ", maxlgto, &
1927 "- Local part of the GTH pseudopotential: ", maxlppl
1928 ELSE
1929 WRITE (unit=output_unit, fmt="(/,T3,A,T75,I6)") &
1930 "Maximum angular momentum of the orbital basis functions: ", maxlgto
1931 END IF
1932
1933 ! LRI_AUX BASIS
1934 CALL get_qs_kind_set(qs_kind_set, &
1935 maxlgto=maxlgto, &
1936 ncgf=ncgf, &
1937 npgf=npgf, &
1938 nset=nset, &
1939 nsgf=nsgf, &
1940 nshell=nshell, &
1941 basis_type="LRI_AUX")
1942 IF (nset + npgf + ncgf > 0) THEN
1943 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
1944 "LRI_AUX Basis: ", &
1945 "Total number of", &
1946 "- Shell sets: ", nset, &
1947 "- Shells: ", nshell, &
1948 "- Primitive Cartesian functions: ", npgf, &
1949 "- Cartesian basis functions: ", ncgf, &
1950 "- Spherical basis functions: ", nsgf
1951 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
1952 " Maximum angular momentum ", maxlgto
1953 END IF
1954
1955 ! RI_HXC BASIS
1956 CALL get_qs_kind_set(qs_kind_set, &
1957 maxlgto=maxlgto, &
1958 ncgf=ncgf, &
1959 npgf=npgf, &
1960 nset=nset, &
1961 nsgf=nsgf, &
1962 nshell=nshell, &
1963 basis_type="RI_HXC")
1964 IF (nset + npgf + ncgf > 0) THEN
1965 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
1966 "RI_HXC Basis: ", &
1967 "Total number of", &
1968 "- Shell sets: ", nset, &
1969 "- Shells: ", nshell, &
1970 "- Primitive Cartesian functions: ", npgf, &
1971 "- Cartesian basis functions: ", ncgf, &
1972 "- Spherical basis functions: ", nsgf
1973 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
1974 " Maximum angular momentum ", maxlgto
1975 END IF
1976
1977 ! AUX_FIT BASIS
1978 CALL get_qs_kind_set(qs_kind_set, &
1979 maxlgto=maxlgto, &
1980 ncgf=ncgf, &
1981 npgf=npgf, &
1982 nset=nset, &
1983 nsgf=nsgf, &
1984 nshell=nshell, &
1985 basis_type="AUX_FIT")
1986 IF (nset + npgf + ncgf > 0) THEN
1987 WRITE (unit=output_unit, fmt="(/,T3,A,/,T3,A,(T30,A,T71,I10))") &
1988 "AUX_FIT ADMM-Basis: ", &
1989 "Total number of", &
1990 "- Shell sets: ", nset, &
1991 "- Shells: ", nshell, &
1992 "- Primitive Cartesian functions: ", npgf, &
1993 "- Cartesian basis functions: ", ncgf, &
1994 "- Spherical basis functions: ", nsgf
1995 WRITE (unit=output_unit, fmt="(T30,A,T75,I6)") &
1996 " Maximum angular momentum ", maxlgto
1997 END IF
1998
1999 END IF
2000 CALL cp_print_key_finished_output(output_unit, logger, force_env_section, &
2001 "PRINT%TOTAL_NUMBERS")
2002
2003 END SUBROUTINE write_total_numbers
2004
2005END MODULE qs_environment
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:120
external_potential_types::get_potential
Definition external_potential_types.F:276
external_potential_types::init_potential
Definition external_potential_types.F:284
external_potential_types::set_potential
Definition external_potential_types.F:296
almo_scf_env_methods
almo_scf_env methods
Definition almo_scf_env_methods.F:14
almo_scf_env_methods::almo_scf_env_create
subroutine, public almo_scf_env_create(qs_env)
Creation and basic initialization of the almo environment.
Definition almo_scf_env_methods.F:52
atom_kind_orbitals
calculate the orbitals for a given atomic kind type
Definition atom_kind_orbitals.F:11
atom_kind_orbitals::calculate_atomic_relkin
subroutine, public calculate_atomic_relkin(atomic_kind, qs_kind, rel_control, rtmat)
...
Definition atom_kind_orbitals.F:766
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
auto_basis
Automatic generation of auxiliary basis sets of different kind.
Definition auto_basis.F:15
auto_basis::create_lri_aux_basis_set
subroutine, public create_lri_aux_basis_set(lri_aux_basis_set, qs_kind, basis_cntrl, exact_1c_terms, tda_kernel)
Create a LRI_AUX basis set using some heuristics.
Definition auto_basis.F:233
auto_basis::create_ri_aux_basis_set
subroutine, public create_ri_aux_basis_set(ri_aux_basis_set, qs_kind, basis_cntrl, basis_type, basis_sort)
Create a RI_AUX basis set using some heuristics.
Definition auto_basis.F:57
basis_set_container_types
Definition basis_set_container_types.F:13
basis_set_container_types::add_basis_set_to_container
subroutine, public add_basis_set_to_container(container, basis_set, basis_set_type)
...
Definition basis_set_container_types.F:152
basis_set_types
Definition basis_set_types.F:15
basis_set_types::basis_sort_zet
integer, parameter, public basis_sort_zet
Definition basis_set_types.F:66
basis_set_types::deallocate_gto_basis_set
subroutine, public deallocate_gto_basis_set(gto_basis_set)
...
Definition basis_set_types.F:169
basis_set_types::create_primitive_basis_set
subroutine, public create_primitive_basis_set(basis_set, pbasis, lmax)
...
Definition basis_set_types.F:285
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::cp2kqs2020
integer, save, public cp2kqs2020
Definition bibliography.F:36
bibliography::iannuzzi2007
integer, save, public iannuzzi2007
Definition bibliography.F:36
bibliography::iannuzzi2006
integer, save, public iannuzzi2006
Definition bibliography.F:36
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_blacs_env::cp_blacs_env_release
subroutine, public cp_blacs_env_release(blacs_env)
releases the given blacs_env
Definition cp_blacs_env.F:274
cp_blacs_env::cp_blacs_env_create
subroutine, public cp_blacs_env_create(blacs_env, para_env, blacs_grid_layout, blacs_repeatable, row_major, grid_2d)
allocates and initializes a type that represent a blacs context
Definition cp_blacs_env.F:123
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_control_utils
Utilities to set up the control types.
Definition cp_control_utils.F:11
cp_control_utils::write_qs_control
subroutine, public write_qs_control(qs_control, dft_section)
Purpose: Write the QS control parameters to the output unit.
Definition cp_control_utils.F:2316
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:1627
cp_control_utils::read_dft_control
subroutine, public read_dft_control(dft_control, dft_section)
...
Definition cp_control_utils.F:107
cp_control_utils::read_qs_section
subroutine, public read_qs_section(qs_control, qs_section)
...
Definition cp_control_utils.F:804
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:2133
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:1854
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:2561
cp_control_utils::read_mgrid_section
subroutine, public read_mgrid_section(qs_control, dft_section)
...
Definition cp_control_utils.F:714
cp_ddapc_types
contains information regarding the decoupling/recoupling method of Bloechl
Definition cp_ddapc_types.F:12
cp_ddapc_types::cp_ddapc_ewald_create
subroutine, public cp_ddapc_ewald_create(cp_ddapc_ewald, qmmm_decoupl, qm_cell, force_env_section, subsys_section, para_env)
...
Definition cp_ddapc_types.F:221
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
cp_subsys_types
types that represent a subsys, i.e. a part of the system
Definition cp_subsys_types.F:16
cp_symmetry
Work with symmetry.
Definition cp_symmetry.F:13
cp_symmetry::write_symmetry
subroutine, public write_symmetry(particle_set, cell, input_section)
Write symmetry information to output.
Definition cp_symmetry.F:61
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
distribution_1d_types::distribution_1d_release
subroutine, public distribution_1d_release(distribution_1d)
releases the given distribution_1d
Definition distribution_1d_types.F:149
distribution_methods
Distribution methods for atoms, particles, or molecules.
Definition distribution_methods.F:15
distribution_methods::distribute_molecules_1d
subroutine, public distribute_molecules_1d(atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, force_env_section, prev_molecule_kind_set, prev_local_molecules)
Distribute molecules and particles.
Definition distribution_methods.F:108
ec_env_types
Types needed for a for a Energy Correction.
Definition ec_env_types.F:14
ec_environment
Energy correction environment setup and handling.
Definition ec_environment.F:14
ec_environment::ec_write_input
subroutine, public ec_write_input(ec_env)
Print out the energy correction input section.
Definition ec_environment.F:493
ec_environment::ec_env_create
subroutine, public ec_env_create(qs_env, ec_env, dft_section, ec_section)
Allocates and intitializes ec_env.
Definition ec_environment.F:88
et_coupling_types
Definition and initialisation of the et_coupling data type.
Definition et_coupling_types.F:12
et_coupling_types::et_coupling_create
subroutine, public et_coupling_create(et_coupling)
...
Definition et_coupling_types.F:56
ewald_environment_types
Definition ewald_environment_types.F:14
ewald_environment_types::ewald_env_set
subroutine, public ewald_env_set(ewald_env, ewald_type, alpha, epsilon, eps_pol, gmax, ns_max, precs, o_spline, para_env, poisson_section, interaction_cutoffs, cell_hmat)
Purpose: Set the EWALD environment.
Definition ewald_environment_types.F:181
ewald_environment_types::ewald_env_create
subroutine, public ewald_env_create(ewald_env, para_env)
allocates and intitializes a ewald_env
Definition ewald_environment_types.F:222
ewald_environment_types::read_ewald_section
subroutine, public read_ewald_section(ewald_env, ewald_section)
Purpose: read the EWALD section.
Definition ewald_environment_types.F:256
ewald_environment_types::read_ewald_section_tb
subroutine, public read_ewald_section_tb(ewald_env, ewald_section, hmat, silent, pset)
Purpose: read the EWALD section for TB methods.
Definition ewald_environment_types.F:389
ewald_environment_types::ewald_env_get
subroutine, public ewald_env_get(ewald_env, ewald_type, alpha, eps_pol, epsilon, gmax, ns_max, o_spline, group, para_env, poisson_section, precs, rcut, do_multipoles, max_multipole, do_ipol, max_ipol_iter, interaction_cutoffs, cell_hmat)
Purpose: Get the EWALD environment.
Definition ewald_environment_types.F:124
ewald_pw_methods
pw_methods
Definition ewald_pw_methods.F:12
ewald_pw_methods::ewald_pw_grid_update
subroutine, public ewald_pw_grid_update(ewald_pw, ewald_env, cell_hmat)
Rescales pw_grids for given box, if necessary.
Definition ewald_pw_methods.F:62
ewald_pw_types
pw_types
Definition ewald_pw_types.F:12
ewald_pw_types::ewald_pw_create
subroutine, public ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section)
creates the structure ewald_pw_type
Definition ewald_pw_types.F:83
exstates_types
Types for excited states potential energies.
Definition exstates_types.F:14
exstates_types::exstate_create
subroutine, public exstate_create(ex_env, excited_state, dft_section)
Allocates and intitializes exstate_env.
Definition exstates_types.F:191
external_potential_types
Definition of the atomic potential types.
Definition external_potential_types.F:14
fist_nonbond_env_types
Definition fist_nonbond_env_types.F:13
fist_nonbond_env_types::fist_nonbond_env_create
subroutine, public fist_nonbond_env_create(fist_nonbond_env, atomic_kind_set, potparm14, potparm, do_nonbonded, do_electrostatics, verlet_skin, ewald_rcut, ei_scale14, vdw_scale14, shift_cutoff)
allocates and intitializes a fist_nonbond_env
Definition fist_nonbond_env_types.F:363
gamma
Calculation of the incomplete Gamma function F_n(t) for multi-center integrals over Cartesian Gaussia...
Definition gamma.F:15
gamma::init_md_ftable
subroutine, public init_md_ftable(nmax)
Initialize a table of F_n(t) values in the range 0 <= t <= 12 with a stepsize of 0....
Definition gamma.F:540
global_types
Define type storing the global information of a run. Keep the amount of stored data small....
Definition global_types.F:21
hartree_local_methods
Definition hartree_local_methods.F:8
hartree_local_methods::init_coulomb_local
subroutine, public init_coulomb_local(hartree_local, natom)
...
Definition hartree_local_methods.F:68
header::dftb_header
subroutine, public dftb_header(iw)
...
Definition header.F:193
header::qs_header
subroutine, public qs_header(iw)
...
Definition header.F:310
header::se_header
subroutine, public se_header(iw)
...
Definition header.F:286
header::xtb_header
subroutine, public xtb_header(iw, gfn_type)
...
Definition header.F:217
header::tblite_header
subroutine, public tblite_header(iw, tb_type)
...
Definition header.F:252
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
hfx_types::hfx_create
subroutine, public hfx_create(x_data, para_env, hfx_section, atomic_kind_set, qs_kind_set, particle_set, dft_control, cell, orb_basis, ri_basis, nelectron_total, nkp_grid)
This routine allocates and initializes all types in hfx_data
Definition hfx_types.F:594
hfx_types::compare_hfx_sections
subroutine, public compare_hfx_sections(hfx_section1, hfx_section2, is_identical, same_except_frac)
Compares the non-technical parts of two HFX input section and check whether they are the same Ignore ...
Definition hfx_types.F:2952
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_method_ofgpw
integer, parameter, public do_method_ofgpw
Definition input_constants.F:251
input_constants::xc_vdw_fun_none
integer, parameter, public xc_vdw_fun_none
Definition input_constants.F:594
input_constants::dispersion_d3
integer, parameter, public dispersion_d3
Definition input_constants.F:1208
input_constants::do_method_rigpw
integer, parameter, public do_method_rigpw
Definition input_constants.F:251
input_constants::do_method_gpw
integer, parameter, public do_method_gpw
Definition input_constants.F:251
input_constants::vdw_pairpot_dftd3
integer, parameter, public vdw_pairpot_dftd3
Definition input_constants.F:597
input_constants::do_method_pdg
integer, parameter, public do_method_pdg
Definition input_constants.F:251
input_constants::wfi_linear_wf_method_nr
integer, parameter, public wfi_linear_wf_method_nr
Definition input_constants.F:240
input_constants::wfi_linear_ps_method_nr
integer, parameter, public wfi_linear_ps_method_nr
Definition input_constants.F:240
input_constants::do_method_pnnl
integer, parameter, public do_method_pnnl
Definition input_constants.F:251
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:594
input_constants::vdw_pairpot_dftd4
integer, parameter, public vdw_pairpot_dftd4
Definition input_constants.F:597
input_constants::xtb_vdw_type_d3
integer, parameter, public xtb_vdw_type_d3
Definition input_constants.F:628
input_constants::wfi_use_guess_method_nr
integer, parameter, public wfi_use_guess_method_nr
Definition input_constants.F:240
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1153
input_constants::dispersion_d3bj
integer, parameter, public dispersion_d3bj
Definition input_constants.F:1208
input_constants::do_method_rm1
integer, parameter, public do_method_rm1
Definition input_constants.F:251
input_constants::do_qmmm_swave
integer, parameter, public do_qmmm_swave
Definition input_constants.F:385
input_constants::do_method_pm3
integer, parameter, public do_method_pm3
Definition input_constants.F:251
input_constants::do_method_mndo
integer, parameter, public do_method_mndo
Definition input_constants.F:251
input_constants::xtb_vdw_type_d4
integer, parameter, public xtb_vdw_type_d4
Definition input_constants.F:628
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition input_constants.F:251
input_constants::do_method_mndod
integer, parameter, public do_method_mndod
Definition input_constants.F:251
input_constants::rel_trans_atom
integer, parameter, public rel_trans_atom
Definition input_constants.F:612
input_constants::xtb_vdw_type_none
integer, parameter, public xtb_vdw_type_none
Definition input_constants.F:628
input_constants::do_method_am1
integer, parameter, public do_method_am1
Definition input_constants.F:251
input_constants::do_method_dftb
integer, parameter, public do_method_dftb
Definition input_constants.F:251
input_constants::do_qmmm_gauss
integer, parameter, public do_qmmm_gauss
Definition input_constants.F:385
input_constants::wfi_ps_method_nr
integer, parameter, public wfi_ps_method_nr
Definition input_constants.F:240
input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:606
input_constants::general_roks
integer, parameter, public general_roks
Definition input_constants.F:784
input_constants::vdw_pairpot_dftd2
integer, parameter, public vdw_pairpot_dftd2
Definition input_constants.F:597
input_constants::do_method_lrigpw
integer, parameter, public do_method_lrigpw
Definition input_constants.F:251
input_constants::dispersion_d2
integer, parameter, public dispersion_d2
Definition input_constants.F:1208
input_constants::wfi_aspc_nr
integer, parameter, public wfi_aspc_nr
Definition input_constants.F:240
input_constants::do_method_xtb
integer, parameter, public do_method_xtb
Definition input_constants.F:251
input_constants::do_method_pm6fm
integer, parameter, public do_method_pm6fm
Definition input_constants.F:251
input_constants::xc_vdw_fun_pairpot
integer, parameter, public xc_vdw_fun_pairpot
Definition input_constants.F:594
input_constants::do_et_ddapc
integer, parameter, public do_et_ddapc
Definition input_constants.F:45
input_constants::vdw_pairpot_dftd3bj
integer, parameter, public vdw_pairpot_dftd3bj
Definition input_constants.F:597
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition input_constants.F:251
input_constants::do_method_pm6
integer, parameter, public do_method_pm6
Definition input_constants.F:251
input_constants::hden_atomic
integer, parameter, public hden_atomic
Definition input_constants.F:1162
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kg_environment
Routines for a Kim-Gordon-like partitioning into molecular subunits.
Definition kg_environment.F:14
kg_environment::kg_env_create
subroutine, public kg_env_create(qs_env, kg_env, qs_kind_set, input)
Allocates and intitializes kg_env.
Definition kg_environment.F:95
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::kpoint_initialize_mos
subroutine, public kpoint_initialize_mos(kpoint, mos, added_mos, for_aux_fit)
Initialize a set of MOs and density matrix for each kpoint (kpoint group)
Definition kpoint_methods.F:486
kpoint_methods::kpoint_initialize
subroutine, public kpoint_initialize(kpoint, particle_set, cell)
Generate the kpoints and initialize the kpoint environment.
Definition kpoint_methods.F:108
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:298
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::read_kpoint_section
subroutine, public read_kpoint_section(kpoint, kpoint_section, a_vec)
Read the kpoint input section.
Definition kpoint_types.F:544
kpoint_types::write_kpoint_info
subroutine, public write_kpoint_info(kpoint, dft_section)
Write information on the kpoints to output.
Definition kpoint_types.F:646
kpoint_types::kpoint_create
subroutine, public kpoint_create(kpoint)
Create a kpoint environment.
Definition kpoint_types.F:206
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:365
lri_environment_init
initializes the environment for lri lri : local resolution of the identity
Definition lri_environment_init.F:15
lri_environment_init::lri_env_init
subroutine, public lri_env_init(lri_env, lri_section)
initializes the lri env
Definition lri_environment_init.F:65
lri_environment_init::lri_env_basis
subroutine, public lri_env_basis(ri_type, qs_env, lri_env, qs_kind_set)
initializes the lri env
Definition lri_environment_init.F:126
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition lri_environment_types.F:18
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:130
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
molecule_kind_types
Define the molecule kind structure types and the corresponding functionality.
Definition molecule_kind_types.F:16
molecule_kind_types::write_molecule_kind_set
subroutine, public write_molecule_kind_set(molecule_kind_set, subsys_section)
Write a moleculeatomic kind set data set to the output unit.
Definition molecule_kind_types.F:966
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
mp2_setup
Types needed for MP2 calculations.
Definition mp2_setup.F:14
mp2_setup::read_mp2_section
subroutine, public read_mp2_section(input, mp2_env)
...
Definition mp2_setup.F:62
mp2_types
Types needed for MP2 calculations.
Definition mp2_types.F:14
mp2_types::mp2_env_create
subroutine, public mp2_env_create(mp2_env)
...
Definition mp2_types.F:471
multipole_types
Multipole structure: for multipole (fixed and induced) in FF based MD.
Definition multipole_types.F:12
multipole_types::do_multipole_none
integer, parameter, public do_multipole_none
Definition multipole_types.F:31
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::init_orbital_pointers
subroutine, public init_orbital_pointers(maxl)
Initialize or update the orbital pointers.
Definition orbital_pointers.F:253
orbital_transformation_matrices
Calculation of the spherical harmonics and the corresponding orbital transformation matrices.
Definition orbital_transformation_matrices.F:17
orbital_transformation_matrices::init_spherical_harmonics
subroutine, public init_spherical_harmonics(maxl, output_unit)
Initialize or update the orbital transformation matrices.
Definition orbital_transformation_matrices.F:255
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::write_qs_particle_coordinates
subroutine, public write_qs_particle_coordinates(particle_set, qs_kind_set, subsys_section, label)
Write the atomic coordinates to the output unit.
Definition particle_methods.F:546
particle_methods::write_structure_data
subroutine, public write_structure_data(particle_set, cell, input_section)
Write structure data requested by a separate structure data input section to the output unit....
Definition particle_methods.F:786
particle_methods::write_particle_distances
subroutine, public write_particle_distances(particle_set, cell, subsys_section)
Write the matrix of the particle distances to the output unit.
Definition particle_methods.F:606
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
qmmm_types_low
Definition qmmm_types_low.F:13
qs_basis_rotation_methods
Definition qs_basis_rotation_methods.F:9
qs_basis_rotation_methods::qs_basis_rotation
subroutine, public qs_basis_rotation(qs_env, kpoints)
Construct basis set rotation matrices.
Definition qs_basis_rotation_methods.F:49
qs_dftb_parameters
Definition qs_dftb_parameters.F:11
qs_dftb_parameters::qs_dftb_param_init
subroutine, public qs_dftb_param_init(atomic_kind_set, qs_kind_set, dftb_control, dftb_potential, subsys_section, para_env)
...
Definition qs_dftb_parameters.F:81
qs_dftb_types
Definition of the DFTB parameter types.
Definition qs_dftb_types.F:12
qs_dispersion_nonloc
Calculation of non local dispersion functionals Some routines adapted from: Copyright (C) 2001-2009 Q...
Definition qs_dispersion_nonloc.F:19
qs_dispersion_nonloc::qs_dispersion_nonloc_init
subroutine, public qs_dispersion_nonloc_init(dispersion_env, para_env)
...
Definition qs_dispersion_nonloc.F:67
qs_dispersion_pairpot
Calculation of dispersion using pair potentials.
Definition qs_dispersion_pairpot.F:12
qs_dispersion_pairpot::qs_dispersion_pairpot_init
subroutine, public qs_dispersion_pairpot_init(atomic_kind_set, qs_kind_set, dispersion_env, pp_section, para_env)
...
Definition qs_dispersion_pairpot.F:98
qs_dispersion_types
Definition of disperson types for DFT calculations.
Definition qs_dispersion_types.F:12
qs_dispersion_utils
Set disperson types for DFT calculations.
Definition qs_dispersion_utils.F:12
qs_dispersion_utils::qs_dispersion_env_set
subroutine, public qs_dispersion_env_set(dispersion_env, xc_section)
...
Definition qs_dispersion_utils.F:56
qs_dispersion_utils::qs_write_dispersion
subroutine, public qs_write_dispersion(qs_env, dispersion_env, ounit)
...
Definition qs_dispersion_utils.F:235
qs_energy_types
Definition qs_energy_types.F:14
qs_energy_types::allocate_qs_energy
subroutine, public allocate_qs_energy(qs_energy)
Allocate and/or initialise a Quickstep energy data structure.
Definition qs_energy_types.F:106
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::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1065
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:518
qs_environment
Definition qs_environment.F:19
qs_environment::qs_init
subroutine, public qs_init(qs_env, para_env, root_section, globenv, cp_subsys, kpoint_env, cell, cell_ref, qmmm, qmmm_env_qm, force_env_section, subsys_section, use_motion_section, silent)
Read the input and the database files for the setup of the QUICKSTEP environment.
Definition qs_environment.F:255
qs_force_types
Definition qs_force_types.F:13
qs_gcp_types
Definition of gCP types for DFT calculations.
Definition qs_gcp_types.F:12
qs_gcp_utils
Set disperson types for DFT calculations.
Definition qs_gcp_utils.F:12
qs_gcp_utils::qs_gcp_env_set
subroutine, public qs_gcp_env_set(gcp_env, xc_section)
...
Definition qs_gcp_utils.F:113
qs_gcp_utils::qs_gcp_init
subroutine, public qs_gcp_init(qs_env, gcp_env)
...
Definition qs_gcp_utils.F:161
qs_harris_types
Types needed for a for a Harris model calculation.
Definition qs_harris_types.F:14
qs_harris_types::harris_rhoin_init
subroutine, public harris_rhoin_init(rhoin, basis_type, qs_kind_set, atomic_kind_set, local_particles, nspin)
...
Definition qs_harris_types.F:123
qs_harris_utils
Harris method environment setup and handling.
Definition qs_harris_utils.F:14
qs_harris_utils::harris_write_input
subroutine, public harris_write_input(harris_env)
Print out the Harris method input section.
Definition qs_harris_utils.F:166
qs_harris_utils::harris_env_create
subroutine, public harris_env_create(qs_env, harris_env, harris_section)
Allocates and intitializes harris_env.
Definition qs_harris_utils.F:97
qs_interactions
Calculate the interaction radii for the operator matrix calculation.
Definition qs_interactions.F:17
qs_interactions::write_pgf_orb_radii
subroutine, public write_pgf_orb_radii(basis, atomic_kind_set, qs_kind_set, subsys_section)
Write the orbital basis function radii to the output unit.
Definition qs_interactions.F:658
qs_interactions::write_paw_radii
subroutine, public write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the one center projector.
Definition qs_interactions.F:942
qs_interactions::write_ppnl_radii
subroutine, public write_ppnl_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the projector functions of the Goedecker pseudopotential (GTH, non-local part) to ...
Definition qs_interactions.F:897
qs_interactions::init_se_nlradius
subroutine, public init_se_nlradius(se_control, atomic_kind_set, qs_kind_set, subsys_section)
...
Definition qs_interactions.F:500
qs_interactions::write_ppl_radii
subroutine, public write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the exponential functions of the Goedecker pseudopotential (GTH,...
Definition qs_interactions.F:848
qs_interactions::init_interaction_radii
subroutine, public init_interaction_radii(qs_control, qs_kind_set)
Initialize all the atomic kind radii for a given threshold value.
Definition qs_interactions.F:75
qs_interactions::write_core_charge_radii
subroutine, public write_core_charge_radii(atomic_kind_set, qs_kind_set, subsys_section)
Write the radii of the core charge distributions to the output unit.
Definition qs_interactions.F:603
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:454
qs_kind_types::init_gapw_nlcc
subroutine, public init_gapw_nlcc(qs_kind_set)
...
Definition qs_kind_types.F:1417
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:879
qs_kind_types::set_qs_kind
subroutine, public set_qs_kind(qs_kind, paw_atom, ghost, floating, hard_radius, hard0_radius, covalent_radius, vdw_radius, lmax_rho0, zeff, no_optimize, dispersion, u_minus_j, reltmat, dftb_parameter, xtb_parameter, elec_conf, pao_basis_size)
Set the components of an atomic kind data set.
Definition qs_kind_types.F:2841
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:3065
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:1323
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:1292
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:2739
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:3110
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:572
qs_ks_types::qs_ks_env_create
subroutine, public qs_ks_env_create(ks_env)
Allocates a new instance of ks_env.
Definition qs_ks_types.F:215
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::allocate_mo_set
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition qs_mo_types.F:206
qs_rho0_ggrid
Definition qs_rho0_ggrid.F:8
qs_rho0_ggrid::rho0_s_grid_create
subroutine, public rho0_s_grid_create(pw_env, rho0_mpole)
...
Definition qs_rho0_ggrid.F:276
qs_rho0_methods
Definition qs_rho0_methods.F:9
qs_rho0_methods::init_rho0
subroutine, public init_rho0(local_rho_set, qs_env, gapw_control, zcore)
...
Definition qs_rho0_methods.F:348
qs_rho0_types
Definition qs_rho0_types.F:8
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::init_rho_atom
subroutine, public init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:754
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_subsys_methods
Routines that work on qs_subsys_type.
Definition qs_subsys_methods.F:12
qs_subsys_methods::qs_subsys_create
subroutine, public qs_subsys_create(subsys, para_env, root_section, force_env_section, subsys_section, use_motion_section, cp_subsys, cell, cell_ref, elkind, silent)
Creates a qs_subsys. Optionally an existsing cp_subsys is used.
Definition qs_subsys_methods.F:73
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:134
qs_subsys_types::qs_subsys_set
subroutine, public qs_subsys_set(subsys, cp_subsys, local_particles, local_molecules, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:226
qs_wf_history_methods
Storage of past states of the qs_env. Methods to interpolate (or actually normally extrapolate) the n...
Definition qs_wf_history_methods.F:21
qs_wf_history_methods::wfi_create_for_kp
subroutine, public wfi_create_for_kp(wf_history)
...
Definition qs_wf_history_methods.F:379
qs_wf_history_methods::wfi_create
subroutine, public wfi_create(wf_history, interpolation_method_nr, extrapolation_order, has_unit_metric)
...
Definition qs_wf_history_methods.F:296
qs_wf_history_types
interpolate the wavefunctions to speed up the convergence when doing MD
Definition qs_wf_history_types.F:16
qs_wf_history_types::wfi_release
subroutine, public wfi_release(wf_history)
releases a wf_history of a wavefunction (see doc/ReferenceCounting.html)
Definition qs_wf_history_types.F:172
rel_control_types
parameters that control a relativistic calculation
Definition rel_control_types.F:15
rel_control_types::rel_c_create
subroutine, public rel_c_create(rel_control)
allocates and initializes an rel control object with the default values
Definition rel_control_types.F:75
rel_control_types::rel_c_read_parameters
subroutine, public rel_c_read_parameters(rel_control, dft_section)
reads the parameters of the relativistic section into the given rel_control
Definition rel_control_types.F:118
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
scf_control_types::scf_c_read_parameters
subroutine, public scf_c_read_parameters(scf_control, inp_section)
reads the parameters of the scf section into the given scf_control
Definition scf_control_types.F:313
scf_control_types::scf_c_write_parameters
subroutine, public scf_c_write_parameters(scf_control, dft_section)
writes out the scf parameters
Definition scf_control_types.F:544
scf_control_types::scf_c_create
subroutine, public scf_c_create(scf_control)
allocates and initializes an scf control object with the default values
Definition scf_control_types.F:158
semi_empirical_expns3_methods
Methods for handling the 1/R^3 residual integral part.
Definition semi_empirical_expns3_methods.F:12
semi_empirical_expns3_methods::semi_empirical_expns3_setup
subroutine, public semi_empirical_expns3_setup(qs_kind_set, se_control, method_id)
Setup the quantity necessary to handle the slowly convergent residual integral term 1/R^3.
Definition semi_empirical_expns3_methods.F:46
semi_empirical_int_arrays
Arrays of parameters used in the semi-empirical calculations \References Everywhere in this module TC...
Definition semi_empirical_int_arrays.F:17
semi_empirical_int_arrays::init_se_intd_array
subroutine, public init_se_intd_array()
Initialize all arrays used for the evaluation of the integrals.
Definition semi_empirical_int_arrays.F:142
semi_empirical_mpole_methods
Setup and Methods for semi-empirical multipole types.
Definition semi_empirical_mpole_methods.F:12
semi_empirical_mpole_methods::nddo_mpole_setup
subroutine, public nddo_mpole_setup(nddo_mpole, natom)
Setup NDDO multipole type.
Definition semi_empirical_mpole_methods.F:269
semi_empirical_mpole_types
Definition of the semi empirical multipole integral expansions types.
Definition semi_empirical_mpole_types.F:12
semi_empirical_store_int_types
Type to store integrals for semi-empirical calculations.
Definition semi_empirical_store_int_types.F:13
semi_empirical_store_int_types::semi_empirical_si_create
subroutine, public semi_empirical_si_create(store_int_env, se_section, compression)
Allocate semi-empirical store integrals type.
Definition semi_empirical_store_int_types.F:71
semi_empirical_types
Definition of the semi empirical parameter types.
Definition semi_empirical_types.F:12
semi_empirical_types::se_taper_create
subroutine, public se_taper_create(se_taper, integral_screening, do_ewald, taper_cou, range_cou, taper_exc, range_exc, taper_scr, range_scr, taper_lrc, range_lrc)
Creates the taper type used in SE calculations.
Definition semi_empirical_types.F:600
semi_empirical_utils
Working with the semi empirical parameter types.
Definition semi_empirical_utils.F:12
semi_empirical_utils::se_cutoff_compatible
subroutine, public se_cutoff_compatible(se_control, se_section, cell, output_unit)
Reset cutoffs trying to be somehow a bit smarter.
Definition semi_empirical_utils.F:56
tblite_interface
interface to tblite
Definition tblite_interface.F:14
tblite_interface::tb_set_calculator
subroutine, public tb_set_calculator(tb, typ)
...
Definition tblite_interface.F:255
tblite_interface::tb_init_wf
subroutine, public tb_init_wf(tb)
initialize wavefunction ...
Definition tblite_interface.F:217
tblite_interface::tb_init_geometry
subroutine, public tb_init_geometry(qs_env, tb)
intialize geometry objects ...
Definition tblite_interface.F:110
tblite_interface::tb_get_basis
subroutine, public tb_get_basis(tb, gto_basis_set, element_symbol, param, occ)
...
Definition tblite_interface.F:446
transport
routines for DFT+NEGF calculations (coupling with the quantum transport code OMEN)
Definition transport.F:19
transport::transport_env_create
subroutine, public transport_env_create(qs_env)
creates the transport environment
Definition transport.F:124
xtb_parameters
Read xTB parameters.
Definition xtb_parameters.F:12
xtb_parameters::xtb_parameters_set
subroutine, public xtb_parameters_set(param)
Read atom parameters for xTB Hamiltonian from input file.
Definition xtb_parameters.F:470
xtb_parameters::xtb_parameters_init
subroutine, public xtb_parameters_init(param, gfn_type, element_symbol, parameter_file_path, parameter_file_name, para_env)
...
Definition xtb_parameters.F:178
xtb_parameters::init_xtb_basis
subroutine, public init_xtb_basis(param, gto_basis_set, ngauss)
...
Definition xtb_parameters.F:544
xtb_potentials
xTB (repulsive) pair potentials Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov JCTC 1...
Definition xtb_potentials.F:15
xtb_potentials::xtb_pp_radius
subroutine, public xtb_pp_radius(qs_kind_set, ppradius, eps_pair, kfparam)
...
Definition xtb_potentials.F:356
xtb_types
Definition of the xTB parameter types.
Definition xtb_types.F:20
xtb_types::allocate_xtb_atom_param
subroutine, public allocate_xtb_atom_param(xtb_parameter)
...
Definition xtb_types.F:99
xtb_types::set_xtb_atom_param
subroutine, public set_xtb_atom_param(xtb_parameter, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, hen, zeta, xi, kappa0, alpg, electronegativity, occupation, chmax, en, kqat2, kcn, kq)
...
Definition xtb_types.F:299
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:586
cp_control_types::dftb_control_type
Definition cp_control_types.F:125
cp_control_types::gapw_control_type
Definition cp_control_types.F:242
cp_control_types::qs_control_type
Definition cp_control_types.F:374
cp_control_types::semi_empirical_control_type
Definition cp_control_types.F:217
cp_control_types::xtb_control_type
Definition cp_control_types.F:152
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_subsys_types::cp_subsys_type
represents a system: atoms, molecules, their pos,vel,...
Definition cp_subsys_types.F:89
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
ec_env_types::energy_correction_type
Contains information on the energy correction functional for KG.
Definition ec_env_types.F:55
ewald_environment_types::ewald_environment_type
to build arrays of pointers
Definition ewald_environment_types.F:56
ewald_pw_types::ewald_pw_type
Definition ewald_pw_types.F:63
exstates_types::excited_energy_type
Contains information on the excited states energy.
Definition exstates_types.F:54
fist_nonbond_env_types::fist_nonbond_env_type
Definition fist_nonbond_env_types.F:104
global_types::global_environment_type
contains the initially parsed file and the initial parallel environment
Definition global_types.F:66
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
lri_environment_types::lri_environment_type
Definition lri_environment_types.F:271
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:161
molecule_types::molecule_type
Definition molecule_types.F:110
mp2_types::mp2_type
Definition mp2_types.F:345
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
qmmm_types_low::qmmm_env_qm_type
...
Definition qmmm_types_low.F:195
qs_dftb_types::qs_dftb_pairpot_type
Definition qs_dftb_types.F:47
qs_dispersion_types::qs_dispersion_type
Definition qs_dispersion_types.F:33
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:219
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_gcp_types::qs_gcp_type
Definition qs_gcp_types.F:38
qs_harris_types::harris_type
Contains information on the Harris method.
Definition qs_harris_types.F:63
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:136
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:43
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_rho0_types::rho0_mpole_type
Definition qs_rho0_types.F:52
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56
qs_wf_history_types::qs_wf_history_type
keeps track of the previous wavefunctions and can extrapolate them for the next step of md
Definition qs_wf_history_types.F:98
rel_control_types::rel_control_type
contains the parameters needed by a relativistic calculation
Definition rel_control_types.F:55
scf_control_types::scf_control_type
Definition scf_control_types.F:124
semi_empirical_mpole_types::nddo_mpole_type
Global Multipolar NDDO information type.
Definition semi_empirical_mpole_types.F:54
semi_empirical_store_int_types::semi_empirical_si_type
Semi-empirical store integrals type.
Definition semi_empirical_store_int_types.F:43
semi_empirical_types::se_taper_type
Taper type use in semi-empirical calculations.
Definition semi_empirical_types.F:158