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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 2000-2025 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 USE pw_methods, ONLY: pw_transfer
25 USE pw_types, ONLY: pw_c1d_gs_type,&
26 pw_r3d_rs_type
27 USE qs_collocate_density, ONLY: calculate_ppl_grid,&
28 calculate_rho_core,&
29 calculate_rho_nlcc
30 USE qs_environment_types, ONLY: get_qs_env,&
31 qs_environment_type
32 USE qs_ks_types, ONLY: get_ks_env,&
33 qs_ks_did_change,&
34 qs_ks_env_type,&
35 set_ks_env
36 USE qs_rho_methods, ONLY: qs_rho_rebuild
37 USE qs_rho_types, ONLY: qs_rho_type
38 USE qs_scf_types, ONLY: scf_env_did_change
39 USE task_list_methods, ONLY: generate_qs_task_list
40 USE task_list_types, ONLY: allocate_task_list,&
41 deallocate_task_list,&
42 task_list_type
43#include "./base/base_uses.f90"
44
45 IMPLICIT NONE
46 PRIVATE
47
48 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
49 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_update_s_mstruct'
50
51 PUBLIC :: qs_env_update_s_mstruct
52!***
53CONTAINS
54
55! *****************************************************************************
56!> \brief updates the s_mstruct to reflect the new overlap structure,
57!> and also updates rho_core distribution.
58!> Should be called after the atoms have moved and the new overlap
59!> has been calculated.
60!> \param qs_env the environment to update
61!> \par History
62!> 07.2002 created [fawzi]
63!> \author Fawzi Mohamed
64! **************************************************************************************************
65 SUBROUTINE qs_env_update_s_mstruct(qs_env)
66 TYPE(qs_environment_type), POINTER :: qs_env
67
68 CHARACTER(len=*), PARAMETER :: routinen = 'qs_env_update_s_mstruct'
69
70 INTEGER :: handle
71 LOGICAL :: do_ppl
72 TYPE(dft_control_type), POINTER :: dft_control
73 TYPE(pw_c1d_gs_type), POINTER :: rho_core, rho_nlcc_g
74 TYPE(pw_r3d_rs_type), POINTER :: rho_nlcc, vppl
75
76 CALL timeset(routinen, handle)
77
78 cpassert(ASSOCIATED(qs_env))
79
80 NULLIFY (dft_control)
81 CALL get_qs_env(qs_env, &
82 dft_control=dft_control)
83
84 ! *** updates rho core ***
85 NULLIFY (rho_core)
86 CALL get_qs_env(qs_env, rho_core=rho_core)
87 IF (dft_control%qs_control%gapw) THEN
88 qs_env%qs_charges%total_rho_core_rspace = qs_env%local_rho_set%rhoz_tot
89 ! Initial CNEO quantum nuclear charge density is a simple Zeff sum.
90 ! Later it will be calculated from numerical integration during SCF.
91 qs_env%qs_charges%total_rho1_hard_nuc = qs_env%local_rho_set%rhoz_cneo_tot
92 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
93 cpassert(ASSOCIATED(rho_core))
94 CALL calculate_rho_core(rho_core, &
95 qs_env%qs_charges%total_rho_core_rspace, qs_env, only_nopaw=.true.)
96 ELSE
97 IF (ASSOCIATED(rho_core)) THEN
98 CALL rho_core%release()
99 DEALLOCATE (rho_core)
100 END IF
101 END IF
102 ! force analytic ppl calculation
103 dft_control%qs_control%do_ppl_method = do_ppl_analytic
104 ELSE IF (dft_control%qs_control%semi_empirical) THEN
105 !??
106 ELSE IF (dft_control%qs_control%dftb) THEN
107 !??
108 ELSE IF (dft_control%qs_control%xtb) THEN
109 !??
110 ELSE
111 cpassert(ASSOCIATED(rho_core))
112 CALL calculate_rho_core(rho_core, &
113 qs_env%qs_charges%total_rho_core_rspace, qs_env)
114 END IF
115
116 ! calculate local pseudopotential on grid
117 do_ppl = dft_control%qs_control%do_ppl_method == do_ppl_grid
118 IF (do_ppl) THEN
119 NULLIFY (vppl)
120 CALL get_qs_env(qs_env, vppl=vppl)
121 cpassert(ASSOCIATED(vppl))
122 CALL calculate_ppl_grid(vppl, qs_env)
123 END IF
124
125 ! compute the rho_nlcc
126 NULLIFY (rho_nlcc, rho_nlcc_g)
127 CALL get_qs_env(qs_env, rho_nlcc=rho_nlcc, rho_nlcc_g=rho_nlcc_g)
128 IF (ASSOCIATED(rho_nlcc)) THEN
129 CALL calculate_rho_nlcc(rho_nlcc, qs_env)
130 CALL pw_transfer(rho_nlcc, rho_nlcc_g)
131 END IF
132
133 ! allocates and creates the task_list
134 CALL qs_create_task_list(qs_env)
135
136 ! *** environment for ddapc ***
137 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
138 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
139 DEALLOCATE (qs_env%cp_ddapc_env)
140 END IF
141 CALL cp_ddapc_init(qs_env)
142
143 ! *** tell ks_env ***
144 CALL qs_ks_did_change(qs_env%ks_env, s_mstruct_changed=.true.)
145
146 ! *** Updates rho structure ***
147 CALL qs_env_rebuild_rho(qs_env=qs_env)
148
149 ! *** tell scf_env ***
150 IF (ASSOCIATED(qs_env%scf_env)) THEN
151 CALL scf_env_did_change(qs_env%scf_env)
152 END IF
153
154 CALL timestop(handle)
155
156 END SUBROUTINE qs_env_update_s_mstruct
157
158! *****************************************************************************
159!> \brief ...
160!> \param qs_env ...
161! **************************************************************************************************
162 SUBROUTINE qs_create_task_list(qs_env)
163 TYPE(qs_environment_type), POINTER :: qs_env
164
165 CHARACTER(len=*), PARAMETER :: routinen = 'qs_create_task_list'
166
167 CHARACTER(LEN=default_string_length) :: basis_type
168 INTEGER :: handle, isub
169 LOGICAL :: skip_load_balance_distributed, soft_valid
170 TYPE(dft_control_type), POINTER :: dft_control
171 TYPE(qs_ks_env_type), POINTER :: ks_env
172 TYPE(task_list_type), POINTER :: task_list
173
174 CALL timeset(routinen, handle)
175 NULLIFY (ks_env, dft_control)
176 CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control)
177
178 soft_valid = (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc)
179 skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
180 IF (.NOT. (dft_control%qs_control%semi_empirical &
181 .OR. dft_control%qs_control%xtb &
182 .OR. dft_control%qs_control%dftb)) THEN
183 ! generate task lists (non-soft)
184 IF (.NOT. dft_control%qs_control%gapw) THEN
185 CALL get_ks_env(ks_env, task_list=task_list)
186 IF (.NOT. ASSOCIATED(task_list)) THEN
187 CALL allocate_task_list(task_list)
188 CALL set_ks_env(ks_env, task_list=task_list)
189 END IF
190 CALL generate_qs_task_list(ks_env, task_list, basis_type="ORB", &
191 reorder_rs_grid_ranks=.true., &
192 skip_load_balance_distributed=skip_load_balance_distributed)
193 END IF
194 ! generate the soft task list
195 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
196 CALL get_ks_env(ks_env, task_list_soft=task_list)
197 IF (.NOT. ASSOCIATED(task_list)) THEN
198 CALL allocate_task_list(task_list)
199 CALL set_ks_env(ks_env, task_list_soft=task_list)
200 END IF
201 CALL generate_qs_task_list(ks_env, task_list, basis_type="ORB_SOFT", &
202 reorder_rs_grid_ranks=.true., &
203 skip_load_balance_distributed=skip_load_balance_distributed)
204 END IF
205 END IF
206
207 IF (dft_control%qs_control%do_kg) THEN
208
209 IF (qs_env%kg_env%tnadd_method == kg_tnadd_embed .OR. &
210 qs_env%kg_env%tnadd_method == kg_tnadd_embed_ri) THEN
211
212 IF (ASSOCIATED(qs_env%kg_env%subset)) THEN
213 DO isub = 1, qs_env%kg_env%nsubsets
214 IF (ASSOCIATED(qs_env%kg_env%subset(isub)%task_list)) &
215 CALL deallocate_task_list(qs_env%kg_env%subset(isub)%task_list)
216 END DO
217 ELSE
218 ALLOCATE (qs_env%kg_env%subset(qs_env%kg_env%nsubsets))
219 END IF
220
221 IF (soft_valid) THEN
222 basis_type = "ORB_SOFT"
223 ELSE
224 basis_type = "ORB"
225 END IF
226
227 DO isub = 1, qs_env%kg_env%nsubsets
228 CALL allocate_task_list(qs_env%kg_env%subset(isub)%task_list)
229 ! generate the subset task list from the neighborlist
230 CALL generate_qs_task_list(ks_env, qs_env%kg_env%subset(isub)%task_list, &
231 basis_type=basis_type, &
232 reorder_rs_grid_ranks=.false., &
233 skip_load_balance_distributed=skip_load_balance_distributed, &
234 sab_orb_external=qs_env%kg_env%subset(isub)%sab_orb)
235 END DO
236
237 END IF
238
239 END IF
240
241 CALL timestop(handle)
242
243 END SUBROUTINE qs_create_task_list
244
245! *****************************************************************************
246!> \brief rebuilds the rho structure, making sure that everything is allocated
247!> and has the right size
248!> \param qs_env the environment in which rho should be rebuilt
249!> \param rebuild_ao if it is necessary to rebuild rho_ao. Defaults to true.
250!> \param rebuild_grids if it in necessary to rebuild rho_r and rho_g.
251!> Defaults to false.
252!> \par History
253!> 10.2002 created [fawzi]
254!> \author Fawzi Mohamed
255!> \note
256!> needs updated pw pools, s_mstruct and h.
257!> The use of p to keep the structure of h (needed for the forces)
258!> is ugly and should be removed.
259!> If necessary rho is created from scratch.
260! **************************************************************************************************
261 SUBROUTINE qs_env_rebuild_rho(qs_env, rebuild_ao, rebuild_grids)
262 TYPE(qs_environment_type), POINTER :: qs_env
263 LOGICAL, INTENT(in), OPTIONAL :: rebuild_ao, rebuild_grids
264
265 CHARACTER(len=*), PARAMETER :: routinen = 'qs_env_rebuild_rho'
266
267 INTEGER :: handle
268 LOGICAL :: do_admm, gapw_xc
269 TYPE(dft_control_type), POINTER :: dft_control
270 TYPE(qs_rho_type), POINTER :: rho, rho_external, rho_xc
271
272 NULLIFY (rho)
273 CALL timeset(routinen, handle)
274
275 CALL get_qs_env(qs_env, &
276 dft_control=dft_control, &
277 rho=rho, &
278 rho_xc=rho_xc, &
279 rho_external=rho_external)
280
281 gapw_xc = dft_control%qs_control%gapw_xc
282 do_admm = dft_control%do_admm
283 CALL qs_rho_rebuild(rho, qs_env=qs_env, &
284 rebuild_ao=rebuild_ao, rebuild_grids=rebuild_grids)
285
286 IF (gapw_xc) THEN
287 CALL qs_rho_rebuild(rho_xc, qs_env=qs_env, &
288 rebuild_ao=rebuild_ao, rebuild_grids=rebuild_grids)
289 END IF
290
291! ZMP rebuilding external density
292 IF (dft_control%apply_external_density) THEN
293 CALL qs_rho_rebuild(rho_external, qs_env=qs_env, &
294 rebuild_grids=rebuild_grids)
295 dft_control%read_external_density = .true.
296 END IF
297
298 CALL timestop(handle)
299
300 END SUBROUTINE qs_env_rebuild_rho
301
302END 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:1151
input_constants::kg_tnadd_embed
integer, parameter, public kg_tnadd_embed
Definition input_constants.F:1151
input_constants::do_ppl_grid
integer, parameter, public do_ppl_grid
Definition input_constants.F:275
input_constants::do_ppl_analytic
integer, parameter, public do_ppl_analytic
Definition input_constants.F:275
kinds
Defines the basic variable types.
Definition kinds.F:23
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, 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, 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:526
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, 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:578
qs_ks_types::get_ks_env
subroutine, public get_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, rho, rho_xc, vppl, 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:336
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:937
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:66
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:624
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