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qs_update_s_mstruct.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! *****************************************************************************
9!> \brief qs_environment methods that use many other modules
10!> \par History
11!> 09.2002 created [fawzi]
12!> - local atom distribution (25.06.2003,MK)
13!> \author Fawzi Mohamed
14! *****************************************************************************
15MODULE qs_update_s_mstruct
16 USE accint_weights_forces, ONLY: weight_function_pwgrid
17 USE cp_control_types, ONLY: dft_control_type
18 USE cp_ddapc_types, ONLY: cp_ddapc_release
19 USE cp_ddapc_util, ONLY: cp_ddapc_init
20 USE input_constants, ONLY: do_ppl_analytic,&
21 do_ppl_grid,&
22 kg_tnadd_embed,&
23 kg_tnadd_embed_ri
24 USE input_section_types, ONLY: section_vals_get_subs_vals,&
25 section_vals_type,&
26 section_vals_val_get
27 USE kinds, ONLY: default_string_length,&
28 dp
29 USE pw_methods, ONLY: pw_transfer
30 USE pw_types, ONLY: pw_c1d_gs_type,&
31 pw_r3d_rs_type
32 USE qs_collocate_density, ONLY: calculate_ppl_grid,&
33 calculate_rho_core,&
34 calculate_rho_nlcc
35 USE qs_environment_types, ONLY: get_qs_env,&
36 qs_environment_type,&
37 set_qs_env
38 USE qs_ks_types, ONLY: get_ks_env,&
39 qs_ks_did_change,&
40 qs_ks_env_type,&
41 set_ks_env
42 USE qs_rho_methods, ONLY: qs_rho_rebuild
43 USE qs_rho_types, ONLY: qs_rho_create,&
44 qs_rho_type
45 USE qs_scf_types, ONLY: scf_env_did_change
46 USE skala_gpw_functional, ONLY: get_gauxc_section,&
47 native_skala_gapw_composite_direct_ao,&
48 native_skala_gapw_composite_reference,&
49 skala_gapw_representation
50 USE task_list_methods, ONLY: generate_qs_task_list
51 USE task_list_types, ONLY: allocate_task_list,&
52 deallocate_task_list,&
53 task_list_type
54 USE xc_input_constants, ONLY: skala_gapw_paw_one_center
55#include "./base/base_uses.f90"
56
57 IMPLICIT NONE
58 PRIVATE
59
60 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
61 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_update_s_mstruct'
62
63 PUBLIC :: qs_env_update_s_mstruct
64
65! *****************************************************************************
66
67CONTAINS
68
69! *****************************************************************************
70!> \brief updates the s_mstruct to reflect the new overlap structure,
71!> and also updates rho_core distribution.
72!> Should be called after the atoms have moved and the new overlap
73!> has been calculated.
74!> \param qs_env the environment to update
75!> \par History
76!> 07.2002 created [fawzi]
77!> \author Fawzi Mohamed
78! **************************************************************************************************
79 SUBROUTINE qs_env_update_s_mstruct(qs_env)
80 TYPE(qs_environment_type), POINTER :: qs_env
81
82 CHARACTER(len=*), PARAMETER :: routinen = 'qs_env_update_s_mstruct'
83
84 INTEGER :: handle, nk
85 LOGICAL :: do_ppl
86 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: cw
87 TYPE(dft_control_type), POINTER :: dft_control
88 TYPE(pw_c1d_gs_type), POINTER :: rho_core, rho_nlcc_g
89 TYPE(pw_r3d_rs_type), POINTER :: rho_nlcc, vppl, xcint_weights
90
91 CALL timeset(routinen, handle)
92
93 cpassert(ASSOCIATED(qs_env))
94
95 NULLIFY (dft_control)
96 CALL get_qs_env(qs_env, &
97 dft_control=dft_control)
98
99 ! *** updates rho core ***
100 NULLIFY (rho_core)
101 CALL get_qs_env(qs_env, rho_core=rho_core)
102 IF (dft_control%qs_control%gapw) THEN
103 qs_env%qs_charges%total_rho_core_rspace = qs_env%local_rho_set%rhoz_tot
104 ! Initial CNEO quantum nuclear charge density is a simple Zeff sum.
105 ! Later it will be calculated from numerical integration during SCF.
106 qs_env%qs_charges%total_rho1_hard_nuc = qs_env%local_rho_set%rhoz_cneo_tot
107 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
108 cpassert(ASSOCIATED(rho_core))
109 CALL calculate_rho_core(rho_core, &
110 qs_env%qs_charges%total_rho_core_rspace, qs_env, only_nopaw=.true.)
111 ELSE
112 IF (ASSOCIATED(rho_core)) THEN
113 CALL rho_core%release()
114 DEALLOCATE (rho_core)
115 END IF
116 END IF
117 ! force analytic ppl calculation
118 dft_control%qs_control%do_ppl_method = do_ppl_analytic
119 ELSE IF (dft_control%qs_control%semi_empirical) THEN
120 !??
121 ELSE IF (dft_control%qs_control%dftb) THEN
122 !??
123 ELSE IF (dft_control%qs_control%xtb) THEN
124 !??
125 ELSE
126 cpassert(ASSOCIATED(rho_core))
127 CALL calculate_rho_core(rho_core, &
128 qs_env%qs_charges%total_rho_core_rspace, qs_env)
129 END IF
130
131 ! calculate local pseudopotential on grid
132 do_ppl = dft_control%qs_control%do_ppl_method == do_ppl_grid
133 IF (do_ppl) THEN
134 NULLIFY (vppl)
135 CALL get_qs_env(qs_env, vppl=vppl)
136 cpassert(ASSOCIATED(vppl))
137 CALL calculate_ppl_grid(vppl, qs_env)
138 END IF
139
140 ! compute the rho_nlcc
141 NULLIFY (rho_nlcc, rho_nlcc_g)
142 CALL get_qs_env(qs_env, rho_nlcc=rho_nlcc, rho_nlcc_g=rho_nlcc_g)
143 IF (ASSOCIATED(rho_nlcc)) THEN
144 CALL calculate_rho_nlcc(rho_nlcc, qs_env)
145 CALL pw_transfer(rho_nlcc, rho_nlcc_g)
146 END IF
147
148 ! compute the xcint_weights
149 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
150 IF (dft_control%qs_control%gapw_control%accurate_xcint) THEN
151 CALL get_qs_env(qs_env, xcint_weights=xcint_weights, nkind=nk)
152 ALLOCATE (cw(nk))
153 cw = 1.0_dp
154 CALL weight_function_pwgrid(xcint_weights, qs_env, &
155 dft_control%qs_control%gapw_control%oweights, &
156 dft_control%qs_control%gapw_control%aw, cw)
157 xcint_weights%array = 1.0_dp + xcint_weights%array
158 DEALLOCATE (cw)
159 END IF
160 END IF
161
162 ! allocates and creates the task_list
163 CALL qs_create_task_list(qs_env)
164
165 ! *** environment for ddapc ***
166 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
167 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
168 DEALLOCATE (qs_env%cp_ddapc_env)
169 END IF
170 CALL cp_ddapc_init(qs_env)
171
172 ! *** tell ks_env ***
173 CALL qs_ks_did_change(qs_env%ks_env, s_mstruct_changed=.true.)
174
175 ! *** Updates rho structure ***
176 CALL qs_env_rebuild_rho(qs_env=qs_env)
177
178 ! *** tell scf_env ***
179 IF (ASSOCIATED(qs_env%scf_env)) THEN
180 CALL scf_env_did_change(qs_env%scf_env)
181 END IF
182
183 CALL timestop(handle)
184
185 END SUBROUTINE qs_env_update_s_mstruct
186
187! *****************************************************************************
188!> \brief ...
189!> \param qs_env ...
190! **************************************************************************************************
191 SUBROUTINE qs_create_task_list(qs_env)
192 TYPE(qs_environment_type), POINTER :: qs_env
193
194 CHARACTER(len=*), PARAMETER :: routinen = 'qs_create_task_list'
195
196 CHARACTER(LEN=default_string_length) :: basis_type
197 INTEGER :: handle, isub
198 LOGICAL :: composite_direct_ao, composite_reference, native_grid_diagnostics, &
199 paw_one_center, skip_load_balance_distributed, soft_valid
200 TYPE(dft_control_type), POINTER :: dft_control
201 TYPE(qs_ks_env_type), POINTER :: ks_env
202 TYPE(section_vals_type), POINTER :: gauxc_section, input, xc_section
203 TYPE(task_list_type), POINTER :: task_list
204
205 CALL timeset(routinen, handle)
206 NULLIFY (ks_env, dft_control, gauxc_section, input, xc_section)
207 CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control, input=input)
208
209 soft_valid = (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc)
210 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
211 composite_reference = native_skala_gapw_composite_reference(xc_section)
212 composite_direct_ao = composite_reference .AND. &
213 native_skala_gapw_composite_direct_ao(xc_section)
214 paw_one_center = skala_gapw_representation(xc_section) == skala_gapw_paw_one_center
215 native_grid_diagnostics = .false.
216 gauxc_section => get_gauxc_section(xc_section)
217 IF (ASSOCIATED(gauxc_section)) THEN
218 CALL section_vals_val_get(gauxc_section, "NATIVE_GRID_DIAGNOSTICS", &
219 l_val=native_grid_diagnostics)
220 END IF
221 skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
222 IF (.NOT. (dft_control%qs_control%semi_empirical &
223 .OR. dft_control%qs_control%xtb &
224 .OR. dft_control%qs_control%dftb)) THEN
225 ! generate task lists (non-soft)
226 IF (.NOT. dft_control%qs_control%gapw .OR. composite_direct_ao .OR. &
227 ((composite_reference .OR. paw_one_center) .AND. native_grid_diagnostics)) THEN
228 CALL get_ks_env(ks_env, task_list=task_list)
229 IF (.NOT. ASSOCIATED(task_list)) THEN
230 CALL allocate_task_list(task_list)
231 CALL set_ks_env(ks_env, task_list=task_list)
232 END IF
233 CALL generate_qs_task_list(ks_env, task_list, basis_type="ORB", &
234 reorder_rs_grid_ranks=.true., &
235 skip_load_balance_distributed=skip_load_balance_distributed)
236 END IF
237 ! generate the soft task list
238 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
239 CALL get_ks_env(ks_env, task_list_soft=task_list)
240 IF (.NOT. ASSOCIATED(task_list)) THEN
241 CALL allocate_task_list(task_list)
242 CALL set_ks_env(ks_env, task_list_soft=task_list)
243 END IF
244 CALL generate_qs_task_list(ks_env, task_list, basis_type="ORB_SOFT", &
245 reorder_rs_grid_ranks=.true., &
246 skip_load_balance_distributed=skip_load_balance_distributed)
247 END IF
248 END IF
249
250 IF (dft_control%qs_control%do_kg) THEN
251
252 IF (qs_env%kg_env%tnadd_method == kg_tnadd_embed .OR. &
253 qs_env%kg_env%tnadd_method == kg_tnadd_embed_ri) THEN
254
255 IF (ASSOCIATED(qs_env%kg_env%subset)) THEN
256 DO isub = 1, qs_env%kg_env%nsubsets
257 IF (ASSOCIATED(qs_env%kg_env%subset(isub)%task_list)) THEN
258 CALL deallocate_task_list(qs_env%kg_env%subset(isub)%task_list)
259 END IF
260 END DO
261 ELSE
262 ALLOCATE (qs_env%kg_env%subset(qs_env%kg_env%nsubsets))
263 END IF
264
265 IF (soft_valid) THEN
266 basis_type = "ORB_SOFT"
267 ELSE
268 basis_type = "ORB"
269 END IF
270
271 DO isub = 1, qs_env%kg_env%nsubsets
272 CALL allocate_task_list(qs_env%kg_env%subset(isub)%task_list)
273 ! generate the subset task list from the neighborlist
274 CALL generate_qs_task_list(ks_env, qs_env%kg_env%subset(isub)%task_list, &
275 basis_type=basis_type, &
276 reorder_rs_grid_ranks=.false., &
277 skip_load_balance_distributed=skip_load_balance_distributed, &
278 sab_orb_external=qs_env%kg_env%subset(isub)%sab_orb)
279 END DO
280
281 END IF
282
283 END IF
284
285 CALL timestop(handle)
286
287 END SUBROUTINE qs_create_task_list
288
289! *****************************************************************************
290!> \brief rebuilds the rho structure, making sure that everything is allocated
291!> and has the right size
292!> \param qs_env the environment in which rho should be rebuilt
293!> \param rebuild_ao if it is necessary to rebuild rho_ao. Defaults to true.
294!> \param rebuild_grids if it in necessary to rebuild rho_r and rho_g.
295!> Defaults to false.
296!> \par History
297!> 10.2002 created [fawzi]
298!> \author Fawzi Mohamed
299!> \note
300!> needs updated pw pools, s_mstruct and h.
301!> The use of p to keep the structure of h (needed for the forces)
302!> is ugly and should be removed.
303!> If necessary rho is created from scratch.
304! **************************************************************************************************
305 SUBROUTINE qs_env_rebuild_rho(qs_env, rebuild_ao, rebuild_grids)
306 TYPE(qs_environment_type), POINTER :: qs_env
307 LOGICAL, INTENT(in), OPTIONAL :: rebuild_ao, rebuild_grids
308
309 CHARACTER(len=*), PARAMETER :: routinen = 'qs_env_rebuild_rho'
310
311 INTEGER :: handle
312 LOGICAL :: do_admm, gapw_xc
313 TYPE(dft_control_type), POINTER :: dft_control
314 TYPE(qs_rho_type), POINTER :: rho, rho_external, rho_xc
315
316 NULLIFY (rho)
317 CALL timeset(routinen, handle)
318
319 CALL get_qs_env(qs_env, &
320 dft_control=dft_control, &
321 rho=rho, &
322 rho_xc=rho_xc, &
323 rho_external=rho_external)
324
325 gapw_xc = dft_control%qs_control%gapw_xc
326 do_admm = dft_control%do_admm
327 CALL qs_rho_rebuild(rho, qs_env=qs_env, &
328 rebuild_ao=rebuild_ao, rebuild_grids=rebuild_grids)
329
330 IF (gapw_xc) THEN
331 CALL qs_rho_rebuild(rho_xc, qs_env=qs_env, &
332 rebuild_ao=rebuild_ao, rebuild_grids=rebuild_grids)
333 END IF
334
335! ZMP rebuilding external density
336 IF (dft_control%apply_external_density) THEN
337 IF (.NOT. ASSOCIATED(rho_external)) THEN
338 ALLOCATE (rho_external)
339 CALL qs_rho_create(rho_external)
340 CALL set_qs_env(qs_env, rho_external=rho_external)
341 END IF
342 CALL qs_rho_rebuild(rho_external, qs_env=qs_env, &
343 rebuild_grids=rebuild_grids)
344 dft_control%read_external_density = .true.
345 END IF
346
347 CALL timestop(handle)
348
349 END SUBROUTINE qs_env_rebuild_rho
350
351END MODULE qs_update_s_mstruct
pw_methods::pw_transfer
Definition pw_methods.F:304
qs_collocate_density::calculate_rho_core
Definition qs_collocate_density.F:138
accint_weights_forces
Definition accint_weights_forces.F:12
accint_weights_forces::weight_function_pwgrid
subroutine, public weight_function_pwgrid(rho_core, qs_env, order, calpha, ccore)
computes the weight function on the PW grid
Definition accint_weights_forces.F:415
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_ddapc_types
contains information regarding the decoupling/recoupling method of Bloechl
Definition cp_ddapc_types.F:12
cp_ddapc_types::cp_ddapc_release
subroutine, public cp_ddapc_release(cp_ddapc_env)
...
Definition cp_ddapc_types.F:181
cp_ddapc_util
Density Derived atomic point charges from a QM calculation (see Bloechl, J. Chem. Phys....
Definition cp_ddapc_util.F:15
cp_ddapc_util::cp_ddapc_init
subroutine, public cp_ddapc_init(qs_env)
Initialize the cp_ddapc_environment.
Definition cp_ddapc_util.F:80
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1220
input_constants::kg_tnadd_embed
integer, parameter, public kg_tnadd_embed
Definition input_constants.F:1220
input_constants::do_ppl_grid
integer, parameter, public do_ppl_grid
Definition input_constants.F:294
input_constants::do_ppl_analytic
integer, parameter, public do_ppl_analytic
Definition input_constants.F:294
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:735
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1052
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
pw_methods
Definition pw_methods.F:25
pw_types
Definition pw_types.F:24
qs_collocate_density
Calculate the plane wave density by collocating the primitive Gaussian functions (pgf).
Definition qs_collocate_density.F:38
qs_collocate_density::calculate_rho_nlcc
subroutine, public calculate_rho_nlcc(rho_nlcc, qs_env)
computes the density of the non-linear core correction on the grid
Definition qs_collocate_density.F:155
qs_collocate_density::calculate_ppl_grid
subroutine, public calculate_ppl_grid(vppl, qs_env)
computes the local pseudopotential (without erf term) on the grid
Definition qs_collocate_density.F:336
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:545
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, mimic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, rhoz_cneo_set, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1135
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:591
qs_ks_types::qs_ks_did_change
subroutine, public qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, potential_changed, full_reset)
tells that some of the things relevant to the ks calculation did change. has to be called when change...
Definition qs_ks_types.F:977
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:343
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_rebuild
subroutine, public qs_rho_rebuild(rho, qs_env, rebuild_ao, rebuild_grids, admm, pw_env_external)
rebuilds rho (if necessary allocating and initializing it)
Definition qs_rho_methods.F:100
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_create
subroutine, public qs_rho_create(rho)
Allocates a new instance of rho.
Definition qs_rho_types.F:101
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
qs_scf_types::scf_env_did_change
subroutine, public scf_env_did_change(scf_env)
function to be called to inform the scf_env about changes
Definition qs_scf_types.F:222
qs_update_s_mstruct
qs_environment methods that use many other modules
Definition qs_update_s_mstruct.F:15
qs_update_s_mstruct::qs_env_update_s_mstruct
subroutine, public qs_env_update_s_mstruct(qs_env)
updates the s_mstruct to reflect the new overlap structure, and also updates rho_core distribution....
Definition qs_update_s_mstruct.F:80
skala_gpw_functional
Experimental CP2K-native GPW real-space-grid path for SKALA TorchScript models.
Definition skala_gpw_functional.F:11
skala_gpw_functional::native_skala_gapw_composite_direct_ao
logical function, public native_skala_gapw_composite_direct_ao(xc_section)
Return true if the GAPW composite reference uses direct full-ORB collocation.
Definition skala_gpw_functional.F:258
skala_gpw_functional::skala_gapw_representation
integer function, public skala_gapw_representation(xc_section)
Return the pseudopotential GAPW representation selected for an active model.
Definition skala_gpw_functional.F:135
skala_gpw_functional::get_gauxc_section
type(section_vals_type) function, pointer, public get_gauxc_section(xc_section)
Return the first GAUXC functional subsection, if present.
Definition skala_gpw_functional.F:3026
skala_gpw_functional::native_skala_gapw_composite_reference
logical function, public native_skala_gapw_composite_reference(xc_section)
Return true if native SKALA should use the full GAPW ORB density on one common grid.
Definition skala_gpw_functional.F:179
task_list_methods
generate the tasks lists used by collocate and integrate routines
Definition task_list_methods.F:14
task_list_methods::generate_qs_task_list
subroutine, public generate_qs_task_list(ks_env, task_list, basis_type, reorder_rs_grid_ranks, skip_load_balance_distributed, pw_env_external, sab_orb_external, ext_kpoints)
...
Definition task_list_methods.F:119
task_list_types
types for task lists
Definition task_list_types.F:14
task_list_types::deallocate_task_list
subroutine, public deallocate_task_list(task_list)
deallocates the components and the object itself
Definition task_list_types.F:145
task_list_types::allocate_task_list
subroutine, public allocate_task_list(task_list)
allocates and initialised the components of the task_list_type
Definition task_list_types.F:97
xc_input_constants
input constants for xc
Definition xc_input_constants.F:10
xc_input_constants::skala_gapw_paw_one_center
integer, parameter, public skala_gapw_paw_one_center
Definition xc_input_constants.F:29
cp_control_types::dft_control_type
Definition cp_control_types.F:780
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:224
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
task_list_types::task_list_type
Definition task_list_types.F:58