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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 cp_control_types, ONLY: dft_control_type
17 USE cp_ddapc_types, ONLY: cp_ddapc_release
18 USE cp_ddapc_util, ONLY: cp_ddapc_init
19 USE input_constants, ONLY: do_ppl_analytic,&
20 do_ppl_grid,&
21 kg_tnadd_embed,&
22 kg_tnadd_embed_ri
23 USE kinds, ONLY: default_string_length,&
24 dp
25 USE pw_methods, ONLY: pw_transfer
26 USE pw_types, ONLY: pw_c1d_gs_type,&
27 pw_r3d_rs_type
28 USE qs_collocate_density, ONLY: calculate_ppl_grid,&
29 calculate_rho_core,&
30 calculate_rho_nlcc
31 USE qs_environment_types, ONLY: get_qs_env,&
32 qs_environment_type
33 USE qs_ks_types, ONLY: get_ks_env,&
34 qs_ks_did_change,&
35 qs_ks_env_type,&
36 set_ks_env
37 USE qs_rho_methods, ONLY: qs_rho_rebuild
38 USE qs_rho_types, ONLY: qs_rho_type
39 USE qs_scf_types, ONLY: scf_env_did_change
40 USE task_list_methods, ONLY: generate_qs_task_list
41 USE task_list_types, ONLY: allocate_task_list,&
42 deallocate_task_list,&
43 task_list_type
44#include "./base/base_uses.f90"
45
46 IMPLICIT NONE
47 PRIVATE
48
49 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
50 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_update_s_mstruct'
51
52 PUBLIC :: qs_env_update_s_mstruct
53!***
54CONTAINS
55
56! *****************************************************************************
57!> \brief updates the s_mstruct to reflect the new overlap structure,
58!> and also updates rho_core distribution.
59!> Should be called after the atoms have moved and the new overlap
60!> has been calculated.
61!> \param qs_env the environment to update
62!> \par History
63!> 07.2002 created [fawzi]
64!> \author Fawzi Mohamed
65! **************************************************************************************************
66 SUBROUTINE qs_env_update_s_mstruct(qs_env)
67 TYPE(qs_environment_type), POINTER :: qs_env
68
69 CHARACTER(len=*), PARAMETER :: routinen = 'qs_env_update_s_mstruct'
70
71 INTEGER :: handle, nk
72 LOGICAL :: do_ppl
73 REAL(kind=dp) :: wtot
74 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: cw
75 TYPE(dft_control_type), POINTER :: dft_control
76 TYPE(pw_c1d_gs_type), POINTER :: rho_core, rho_nlcc_g
77 TYPE(pw_r3d_rs_type), POINTER :: rho_nlcc, vppl, xcint_weights
78
79 CALL timeset(routinen, handle)
80
81 cpassert(ASSOCIATED(qs_env))
82
83 NULLIFY (dft_control)
84 CALL get_qs_env(qs_env, &
85 dft_control=dft_control)
86
87 ! *** updates rho core ***
88 NULLIFY (rho_core)
89 CALL get_qs_env(qs_env, rho_core=rho_core)
90 IF (dft_control%qs_control%gapw) THEN
91 qs_env%qs_charges%total_rho_core_rspace = qs_env%local_rho_set%rhoz_tot
92 ! Initial CNEO quantum nuclear charge density is a simple Zeff sum.
93 ! Later it will be calculated from numerical integration during SCF.
94 qs_env%qs_charges%total_rho1_hard_nuc = qs_env%local_rho_set%rhoz_cneo_tot
95 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
96 cpassert(ASSOCIATED(rho_core))
97 CALL calculate_rho_core(rho_core, &
98 qs_env%qs_charges%total_rho_core_rspace, qs_env, only_nopaw=.true.)
99 ELSE
100 IF (ASSOCIATED(rho_core)) THEN
101 CALL rho_core%release()
102 DEALLOCATE (rho_core)
103 END IF
104 END IF
105 ! force analytic ppl calculation
106 dft_control%qs_control%do_ppl_method = do_ppl_analytic
107 ELSE IF (dft_control%qs_control%semi_empirical) THEN
108 !??
109 ELSE IF (dft_control%qs_control%dftb) THEN
110 !??
111 ELSE IF (dft_control%qs_control%xtb) THEN
112 !??
113 ELSE
114 cpassert(ASSOCIATED(rho_core))
115 CALL calculate_rho_core(rho_core, &
116 qs_env%qs_charges%total_rho_core_rspace, qs_env)
117 END IF
118
119 ! calculate local pseudopotential on grid
120 do_ppl = dft_control%qs_control%do_ppl_method == do_ppl_grid
121 IF (do_ppl) THEN
122 NULLIFY (vppl)
123 CALL get_qs_env(qs_env, vppl=vppl)
124 cpassert(ASSOCIATED(vppl))
125 CALL calculate_ppl_grid(vppl, qs_env)
126 END IF
127
128 ! compute the rho_nlcc
129 NULLIFY (rho_nlcc, rho_nlcc_g)
130 CALL get_qs_env(qs_env, rho_nlcc=rho_nlcc, rho_nlcc_g=rho_nlcc_g)
131 IF (ASSOCIATED(rho_nlcc)) THEN
132 CALL calculate_rho_nlcc(rho_nlcc, qs_env)
133 CALL pw_transfer(rho_nlcc, rho_nlcc_g)
134 END IF
135
136 ! compute the xcint_weights
137 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
138 IF (dft_control%qs_control%gapw_control%accurate_xcint) THEN
139 CALL get_qs_env(qs_env, xcint_weights=xcint_weights, nkind=nk)
140 ALLOCATE (cw(nk))
141 cw = 1.0_dp
142 CALL calculate_rho_core(xcint_weights, wtot, qs_env, &
143 dft_control%qs_control%gapw_control%aw, cw)
144 xcint_weights%array = 1.0_dp + xcint_weights%array
145 DEALLOCATE (cw)
146 END IF
147 END IF
148
149 ! allocates and creates the task_list
150 CALL qs_create_task_list(qs_env)
151
152 ! *** environment for ddapc ***
153 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
154 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
155 DEALLOCATE (qs_env%cp_ddapc_env)
156 END IF
157 CALL cp_ddapc_init(qs_env)
158
159 ! *** tell ks_env ***
160 CALL qs_ks_did_change(qs_env%ks_env, s_mstruct_changed=.true.)
161
162 ! *** Updates rho structure ***
163 CALL qs_env_rebuild_rho(qs_env=qs_env)
164
165 ! *** tell scf_env ***
166 IF (ASSOCIATED(qs_env%scf_env)) THEN
167 CALL scf_env_did_change(qs_env%scf_env)
168 END IF
169
170 CALL timestop(handle)
171
172 END SUBROUTINE qs_env_update_s_mstruct
173
174! *****************************************************************************
175!> \brief ...
176!> \param qs_env ...
177! **************************************************************************************************
178 SUBROUTINE qs_create_task_list(qs_env)
179 TYPE(qs_environment_type), POINTER :: qs_env
180
181 CHARACTER(len=*), PARAMETER :: routinen = 'qs_create_task_list'
182
183 CHARACTER(LEN=default_string_length) :: basis_type
184 INTEGER :: handle, isub
185 LOGICAL :: skip_load_balance_distributed, soft_valid
186 TYPE(dft_control_type), POINTER :: dft_control
187 TYPE(qs_ks_env_type), POINTER :: ks_env
188 TYPE(task_list_type), POINTER :: task_list
189
190 CALL timeset(routinen, handle)
191 NULLIFY (ks_env, dft_control)
192 CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control)
193
194 soft_valid = (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc)
195 skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
196 IF (.NOT. (dft_control%qs_control%semi_empirical &
197 .OR. dft_control%qs_control%xtb &
198 .OR. dft_control%qs_control%dftb)) THEN
199 ! generate task lists (non-soft)
200 IF (.NOT. dft_control%qs_control%gapw) THEN
201 CALL get_ks_env(ks_env, task_list=task_list)
202 IF (.NOT. ASSOCIATED(task_list)) THEN
203 CALL allocate_task_list(task_list)
204 CALL set_ks_env(ks_env, task_list=task_list)
205 END IF
206 CALL generate_qs_task_list(ks_env, task_list, basis_type="ORB", &
207 reorder_rs_grid_ranks=.true., &
208 skip_load_balance_distributed=skip_load_balance_distributed)
209 END IF
210 ! generate the soft task list
211 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
212 CALL get_ks_env(ks_env, task_list_soft=task_list)
213 IF (.NOT. ASSOCIATED(task_list)) THEN
214 CALL allocate_task_list(task_list)
215 CALL set_ks_env(ks_env, task_list_soft=task_list)
216 END IF
217 CALL generate_qs_task_list(ks_env, task_list, basis_type="ORB_SOFT", &
218 reorder_rs_grid_ranks=.true., &
219 skip_load_balance_distributed=skip_load_balance_distributed)
220 END IF
221 END IF
222
223 IF (dft_control%qs_control%do_kg) THEN
224
225 IF (qs_env%kg_env%tnadd_method == kg_tnadd_embed .OR. &
226 qs_env%kg_env%tnadd_method == kg_tnadd_embed_ri) THEN
227
228 IF (ASSOCIATED(qs_env%kg_env%subset)) THEN
229 DO isub = 1, qs_env%kg_env%nsubsets
230 IF (ASSOCIATED(qs_env%kg_env%subset(isub)%task_list)) &
231 CALL deallocate_task_list(qs_env%kg_env%subset(isub)%task_list)
232 END DO
233 ELSE
234 ALLOCATE (qs_env%kg_env%subset(qs_env%kg_env%nsubsets))
235 END IF
236
237 IF (soft_valid) THEN
238 basis_type = "ORB_SOFT"
239 ELSE
240 basis_type = "ORB"
241 END IF
242
243 DO isub = 1, qs_env%kg_env%nsubsets
244 CALL allocate_task_list(qs_env%kg_env%subset(isub)%task_list)
245 ! generate the subset task list from the neighborlist
246 CALL generate_qs_task_list(ks_env, qs_env%kg_env%subset(isub)%task_list, &
247 basis_type=basis_type, &
248 reorder_rs_grid_ranks=.false., &
249 skip_load_balance_distributed=skip_load_balance_distributed, &
250 sab_orb_external=qs_env%kg_env%subset(isub)%sab_orb)
251 END DO
252
253 END IF
254
255 END IF
256
257 CALL timestop(handle)
258
259 END SUBROUTINE qs_create_task_list
260
261! *****************************************************************************
262!> \brief rebuilds the rho structure, making sure that everything is allocated
263!> and has the right size
264!> \param qs_env the environment in which rho should be rebuilt
265!> \param rebuild_ao if it is necessary to rebuild rho_ao. Defaults to true.
266!> \param rebuild_grids if it in necessary to rebuild rho_r and rho_g.
267!> Defaults to false.
268!> \par History
269!> 10.2002 created [fawzi]
270!> \author Fawzi Mohamed
271!> \note
272!> needs updated pw pools, s_mstruct and h.
273!> The use of p to keep the structure of h (needed for the forces)
274!> is ugly and should be removed.
275!> If necessary rho is created from scratch.
276! **************************************************************************************************
277 SUBROUTINE qs_env_rebuild_rho(qs_env, rebuild_ao, rebuild_grids)
278 TYPE(qs_environment_type), POINTER :: qs_env
279 LOGICAL, INTENT(in), OPTIONAL :: rebuild_ao, rebuild_grids
280
281 CHARACTER(len=*), PARAMETER :: routinen = 'qs_env_rebuild_rho'
282
283 INTEGER :: handle
284 LOGICAL :: do_admm, gapw_xc
285 TYPE(dft_control_type), POINTER :: dft_control
286 TYPE(qs_rho_type), POINTER :: rho, rho_external, rho_xc
287
288 NULLIFY (rho)
289 CALL timeset(routinen, handle)
290
291 CALL get_qs_env(qs_env, &
292 dft_control=dft_control, &
293 rho=rho, &
294 rho_xc=rho_xc, &
295 rho_external=rho_external)
296
297 gapw_xc = dft_control%qs_control%gapw_xc
298 do_admm = dft_control%do_admm
299 CALL qs_rho_rebuild(rho, qs_env=qs_env, &
300 rebuild_ao=rebuild_ao, rebuild_grids=rebuild_grids)
301
302 IF (gapw_xc) THEN
303 CALL qs_rho_rebuild(rho_xc, qs_env=qs_env, &
304 rebuild_ao=rebuild_ao, rebuild_grids=rebuild_grids)
305 END IF
306
307! ZMP rebuilding external density
308 IF (dft_control%apply_external_density) THEN
309 CALL qs_rho_rebuild(rho_external, qs_env=qs_env, &
310 rebuild_grids=rebuild_grids)
311 dft_control%read_external_density = .true.
312 END IF
313
314 CALL timestop(handle)
315
316 END SUBROUTINE qs_env_rebuild_rho
317
318END 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
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:17
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1153
input_constants::kg_tnadd_embed
integer, parameter, public kg_tnadd_embed
Definition input_constants.F:1153
input_constants::do_ppl_grid
integer, parameter, public do_ppl_grid
Definition input_constants.F:276
input_constants::do_ppl_analytic
integer, parameter, public do_ppl_analytic
Definition input_constants.F:276
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:334
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:530
qs_ks_types
Definition qs_ks_types.F:15
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:956
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:587
qs_ks_types::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_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:341
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:99
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_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:206
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:67
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)
...
Definition task_list_methods.F:118
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
cp_control_types::dft_control_type
Definition cp_control_types.F:631
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:220
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