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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 2000-2024 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 pw_methods, ONLY: pw_transfer
24 USE pw_types, ONLY: pw_c1d_gs_type,&
25 pw_r3d_rs_type
26 USE qs_collocate_density, ONLY: calculate_ppl_grid,&
27 calculate_rho_core,&
28 calculate_rho_nlcc
29 USE qs_environment_types, ONLY: get_qs_env,&
30 qs_environment_type
31 USE qs_ks_types, ONLY: get_ks_env,&
32 qs_ks_did_change,&
33 qs_ks_env_type,&
34 set_ks_env
35 USE qs_rho_methods, ONLY: qs_rho_rebuild
36 USE qs_rho_types, ONLY: qs_rho_type
37 USE qs_scf_types, ONLY: scf_env_did_change
38 USE task_list_methods, ONLY: generate_qs_task_list
39 USE task_list_types, ONLY: allocate_task_list,&
40 deallocate_task_list,&
41 task_list_type
42#include "./base/base_uses.f90"
43
44 IMPLICIT NONE
45 PRIVATE
46
47 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
48 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_update_s_mstruct'
49
50 PUBLIC :: qs_env_update_s_mstruct
51!***
52CONTAINS
53
54! *****************************************************************************
55!> \brief updates the s_mstruct to reflect the new overlap structure,
56!> and also updates rho_core distribution.
57!> Should be called after the atoms have moved and the new overlap
58!> has been calculated.
59!> \param qs_env the environment to update
60!> \par History
61!> 07.2002 created [fawzi]
62!> \author Fawzi Mohamed
63! **************************************************************************************************
64 SUBROUTINE qs_env_update_s_mstruct(qs_env)
65 TYPE(qs_environment_type), POINTER :: qs_env
66
67 CHARACTER(len=*), PARAMETER :: routinen = 'qs_env_update_s_mstruct'
68
69 INTEGER :: handle
70 LOGICAL :: do_ppl
71 TYPE(dft_control_type), POINTER :: dft_control
72 TYPE(pw_c1d_gs_type), POINTER :: rho_core, rho_nlcc_g
73 TYPE(pw_r3d_rs_type), POINTER :: rho_nlcc, vppl
74
75 CALL timeset(routinen, handle)
76
77 cpassert(ASSOCIATED(qs_env))
78
79 NULLIFY (dft_control)
80 CALL get_qs_env(qs_env, &
81 dft_control=dft_control)
82
83 ! *** updates rho core ***
84 NULLIFY (rho_core)
85 CALL get_qs_env(qs_env, rho_core=rho_core)
86 IF (dft_control%qs_control%gapw) THEN
87 qs_env%qs_charges%total_rho_core_rspace = qs_env%local_rho_set%rhoz_tot
88 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
89 cpassert(ASSOCIATED(rho_core))
90 CALL calculate_rho_core(rho_core, &
91 qs_env%qs_charges%total_rho_core_rspace, qs_env, only_nopaw=.true.)
92 ELSE
93 IF (ASSOCIATED(rho_core)) THEN
94 CALL rho_core%release()
95 DEALLOCATE (rho_core)
96 END IF
97 END IF
98 ! force analytic ppl calculation
99 dft_control%qs_control%do_ppl_method = do_ppl_analytic
100 ELSE IF (dft_control%qs_control%semi_empirical) THEN
101 !??
102 ELSE IF (dft_control%qs_control%dftb) THEN
103 !??
104 ELSE IF (dft_control%qs_control%xtb) THEN
105 !??
106 ELSE
107 cpassert(ASSOCIATED(rho_core))
108 CALL calculate_rho_core(rho_core, &
109 qs_env%qs_charges%total_rho_core_rspace, qs_env)
110 END IF
111
112 ! calculate local pseudopotential on grid
113 do_ppl = dft_control%qs_control%do_ppl_method == do_ppl_grid
114 IF (do_ppl) THEN
115 NULLIFY (vppl)
116 CALL get_qs_env(qs_env, vppl=vppl)
117 cpassert(ASSOCIATED(vppl))
118 CALL calculate_ppl_grid(vppl, qs_env)
119 END IF
120
121 ! compute the rho_nlcc
122 NULLIFY (rho_nlcc, rho_nlcc_g)
123 CALL get_qs_env(qs_env, rho_nlcc=rho_nlcc, rho_nlcc_g=rho_nlcc_g)
124 IF (ASSOCIATED(rho_nlcc)) THEN
125 CALL calculate_rho_nlcc(rho_nlcc, qs_env)
126 CALL pw_transfer(rho_nlcc, rho_nlcc_g)
127 END IF
128
129 ! allocates and creates the task_list
130 CALL qs_create_task_list(qs_env)
131
132 ! *** environment for ddapc ***
133 IF (ASSOCIATED(qs_env%cp_ddapc_env)) THEN
134 CALL cp_ddapc_release(qs_env%cp_ddapc_env)
135 DEALLOCATE (qs_env%cp_ddapc_env)
136 END IF
137 CALL cp_ddapc_init(qs_env)
138
139 ! *** tell ks_env ***
140 CALL qs_ks_did_change(qs_env%ks_env, s_mstruct_changed=.true.)
141
142 ! *** Updates rho structure ***
143 CALL qs_env_rebuild_rho(qs_env=qs_env)
144
145 ! *** tell scf_env ***
146 IF (ASSOCIATED(qs_env%scf_env)) THEN
147 CALL scf_env_did_change(qs_env%scf_env)
148 END IF
149
150 CALL timestop(handle)
151
152 END SUBROUTINE qs_env_update_s_mstruct
153
154! *****************************************************************************
155!> \brief ...
156!> \param qs_env ...
157! **************************************************************************************************
158 SUBROUTINE qs_create_task_list(qs_env)
159 TYPE(qs_environment_type), POINTER :: qs_env
160
161 CHARACTER(len=*), PARAMETER :: routinen = 'qs_create_task_list'
162
163 INTEGER :: handle, isub
164 LOGICAL :: skip_load_balance_distributed, soft_valid
165 TYPE(dft_control_type), POINTER :: dft_control
166 TYPE(qs_ks_env_type), POINTER :: ks_env
167 TYPE(task_list_type), POINTER :: task_list
168
169 CALL timeset(routinen, handle)
170 NULLIFY (ks_env, dft_control)
171 CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control)
172
173 skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
174 IF (.NOT. (dft_control%qs_control%semi_empirical &
175 .OR. dft_control%qs_control%xtb &
176 .OR. dft_control%qs_control%dftb)) THEN
177 ! generate task lists (non-soft)
178 IF (.NOT. dft_control%qs_control%gapw) THEN
179 CALL get_ks_env(ks_env, task_list=task_list)
180 IF (.NOT. ASSOCIATED(task_list)) THEN
181 CALL allocate_task_list(task_list)
182 CALL set_ks_env(ks_env, task_list=task_list)
183 END IF
184 CALL generate_qs_task_list(ks_env, task_list, &
185 reorder_rs_grid_ranks=.true., soft_valid=.false., &
186 skip_load_balance_distributed=skip_load_balance_distributed)
187 END IF
188 ! generate the soft task list
189 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
190 CALL get_ks_env(ks_env, task_list_soft=task_list)
191 IF (.NOT. ASSOCIATED(task_list)) THEN
192 CALL allocate_task_list(task_list)
193 CALL set_ks_env(ks_env, task_list_soft=task_list)
194 END IF
195 CALL generate_qs_task_list(ks_env, task_list, &
196 reorder_rs_grid_ranks=.true., soft_valid=.true., &
197 skip_load_balance_distributed=skip_load_balance_distributed)
198 END IF
199 END IF
200
201 IF (dft_control%qs_control%do_kg) THEN
202 soft_valid = (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc)
203
204 IF (qs_env%kg_env%tnadd_method == kg_tnadd_embed .OR. &
205 qs_env%kg_env%tnadd_method == kg_tnadd_embed_ri) THEN
206
207 IF (ASSOCIATED(qs_env%kg_env%subset)) THEN
208 DO isub = 1, qs_env%kg_env%nsubsets
209 IF (ASSOCIATED(qs_env%kg_env%subset(isub)%task_list)) &
210 CALL deallocate_task_list(qs_env%kg_env%subset(isub)%task_list)
211 END DO
212 ELSE
213 ALLOCATE (qs_env%kg_env%subset(qs_env%kg_env%nsubsets))
214 END IF
215
216 DO isub = 1, qs_env%kg_env%nsubsets
217 CALL allocate_task_list(qs_env%kg_env%subset(isub)%task_list)
218 ! generate the subset task list from the neighborlist
219 CALL generate_qs_task_list(ks_env, qs_env%kg_env%subset(isub)%task_list, &
220 reorder_rs_grid_ranks=.false., soft_valid=soft_valid, &
221 skip_load_balance_distributed=skip_load_balance_distributed, &
222 sab_orb_external=qs_env%kg_env%subset(isub)%sab_orb)
223 END DO
224
225 END IF
226
227 END IF
228
229 CALL timestop(handle)
230
231 END SUBROUTINE qs_create_task_list
232
233! *****************************************************************************
234!> \brief rebuilds the rho structure, making sure that everything is allocated
235!> and has the right size
236!> \param qs_env the environment in which rho should be rebuilt
237!> \param rebuild_ao if it is necessary to rebuild rho_ao. Defaults to true.
238!> \param rebuild_grids if it in necessary to rebuild rho_r and rho_g.
239!> Defaults to false.
240!> \par History
241!> 10.2002 created [fawzi]
242!> \author Fawzi Mohamed
243!> \note
244!> needs updated pw pools, s_mstruct and h.
245!> The use of p to keep the structure of h (needed for the forces)
246!> is ugly and should be removed.
247!> If necessary rho is created from scratch.
248! **************************************************************************************************
249 SUBROUTINE qs_env_rebuild_rho(qs_env, rebuild_ao, rebuild_grids)
250 TYPE(qs_environment_type), POINTER :: qs_env
251 LOGICAL, INTENT(in), OPTIONAL :: rebuild_ao, rebuild_grids
252
253 CHARACTER(len=*), PARAMETER :: routinen = 'qs_env_rebuild_rho'
254
255 INTEGER :: handle
256 LOGICAL :: do_admm, gapw_xc
257 TYPE(dft_control_type), POINTER :: dft_control
258 TYPE(qs_rho_type), POINTER :: rho, rho_external, rho_xc
259
260 NULLIFY (rho)
261 CALL timeset(routinen, handle)
262
263 CALL get_qs_env(qs_env, &
264 dft_control=dft_control, &
265 rho=rho, &
266 rho_xc=rho_xc, &
267 rho_external=rho_external)
268
269 gapw_xc = dft_control%qs_control%gapw_xc
270 do_admm = dft_control%do_admm
271 CALL qs_rho_rebuild(rho, qs_env=qs_env, &
272 rebuild_ao=rebuild_ao, rebuild_grids=rebuild_grids)
273
274 IF (gapw_xc) THEN
275 CALL qs_rho_rebuild(rho_xc, qs_env=qs_env, &
276 rebuild_ao=rebuild_ao, rebuild_grids=rebuild_grids)
277 END IF
278
279! ZMP rebuilding external density
280 IF (dft_control%apply_external_density) THEN
281 CALL qs_rho_rebuild(rho_external, qs_env=qs_env, &
282 rebuild_grids=rebuild_grids)
283 dft_control%read_external_density = .true.
284 END IF
285
286 CALL timestop(handle)
287
288 END SUBROUTINE qs_env_rebuild_rho
289
290END MODULE qs_update_s_mstruct
pw_methods::pw_transfer
Definition pw_methods.F:303
qs_collocate_density::calculate_rho_core
Definition qs_collocate_density.F:137
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:1130
input_constants::kg_tnadd_embed
integer, parameter, public kg_tnadd_embed
Definition input_constants.F:1130
input_constants::do_ppl_grid
integer, parameter, public do_ppl_grid
Definition input_constants.F:274
input_constants::do_ppl_analytic
integer, parameter, public do_ppl_analytic
Definition input_constants.F:274
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:154
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:333
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_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, 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, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
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_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:567
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_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, 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:330
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:919
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:96
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:198
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:65
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, reorder_rs_grid_ranks, skip_load_balance_distributed, soft_valid, basis_type, pw_env_external, sab_orb_external)
...
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
cp_control_types::dft_control_type
Definition cp_control_types.F:559
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:215
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:135
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