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localization_tb.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 Localization/Wannier functions for TB
10 !> \par History
11 !> \author JHU (03.2019)
12 ! **************************************************************************************************
14  USE atomic_kind_types, ONLY: atomic_kind_type
15  USE cp_array_utils, ONLY: cp_1d_r_p_type
16  USE cp_control_types, ONLY: dft_control_type
17  USE cp_fm_types, ONLY: cp_fm_create,&
18  cp_fm_release,&
19  cp_fm_to_fm,&
20  cp_fm_type
23  cp_logger_type
26  section_vals_type,&
28  USE kinds, ONLY: dp
29  USE particle_list_types, ONLY: particle_list_type
30  USE particle_types, ONLY: particle_type
31  USE pw_env_types, ONLY: pw_env_get,&
32  pw_env_type
33  USE pw_pool_types, ONLY: pw_pool_p_type,&
34  pw_pool_type
35  USE pw_types, ONLY: pw_c1d_gs_type,&
36  pw_r3d_rs_type
37  USE qs_environment_types, ONLY: get_qs_env,&
38  qs_environment_type,&
40  USE qs_kind_types, ONLY: qs_kind_type
41  USE qs_loc_dipole, ONLY: loc_dipole
43  USE qs_loc_types, ONLY: qs_loc_env_create,&
45  qs_loc_env_type
46  USE qs_loc_utils, ONLY: loc_write_restart,&
48  qs_loc_init,&
50  USE qs_mo_types, ONLY: get_mo_set,&
51  mo_set_type
52  USE qs_subsys_types, ONLY: qs_subsys_get,&
53  qs_subsys_type
54 #include "./base/base_uses.f90"
55 
56  IMPLICIT NONE
57  PRIVATE
58 
59  ! Global parameters
60  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'localization_tb'
61  PUBLIC :: wfn_localization_tb
62 
63 CONTAINS
64 
65 ! **************************************************************************************************
66 !> \brief wfn localization
67 !> \param qs_env ...
68 !> \param tb_type ...
69 !> \par History
70 !> 03.2019 initial version
71 !> \author JHU
72 !> \note
73 ! **************************************************************************************************
74  SUBROUTINE wfn_localization_tb(qs_env, tb_type)
75 
76  TYPE(qs_environment_type), POINTER :: qs_env
77  CHARACTER(LEN=*) :: tb_type
78 
79  CHARACTER(len=*), PARAMETER :: routinen = 'wfn_localization_tb'
80 
81  INTEGER :: handle, iounit, ispin, nspins
82  INTEGER, DIMENSION(:, :, :), POINTER :: marked_states
83  LOGICAL :: do_homo, do_kpoints, explicit, &
84  loc_explicit
85  REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues
86  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
87  TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: occupied_evals
88  TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: homo_localized, occupied_orbs
89  TYPE(cp_fm_type), DIMENSION(:), POINTER :: mo_loc_history
90  TYPE(cp_fm_type), POINTER :: mo_coeff
91  TYPE(cp_logger_type), POINTER :: logger
92  TYPE(dft_control_type), POINTER :: dft_control
93  TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
94  TYPE(particle_list_type), POINTER :: particles
95  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
96  TYPE(pw_c1d_gs_type) :: wf_g
97  TYPE(pw_env_type), POINTER :: pw_env
98  TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
99  TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
100  TYPE(pw_r3d_rs_type) :: wf_r
101  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
102  TYPE(qs_loc_env_type), POINTER :: qs_loc_env_homo
103  TYPE(qs_subsys_type), POINTER :: subsys
104  TYPE(section_vals_type), POINTER :: dft_section, loc_print_section, &
105  localize_section
106 
107  CALL timeset(routinen, handle)
108 
109  logger => cp_get_default_logger()
110  iounit = cp_logger_get_default_io_unit(logger)
111 
112  cpassert(ASSOCIATED(qs_env))
113  dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
114  localize_section => section_vals_get_subs_vals(dft_section, "LOCALIZE")
115  loc_print_section => section_vals_get_subs_vals(localize_section, "PRINT")
116  CALL section_vals_get(localize_section, explicit=loc_explicit)
117  !
118  IF (trim(tb_type) == "xTB") THEN
119  ! okay
120  ELSE
121  IF (loc_explicit) THEN
122  cpwarn("Wfn localization for this TB type not implemented")
123  loc_explicit = .false.
124  END IF
125  END IF
126 
127  IF (loc_explicit) THEN
128  CALL section_vals_val_get(localize_section, "LIST", explicit=explicit)
129  IF (explicit) THEN
130  cpwarn("Localization using LIST of states not implemented for TB methods")
131  END IF
132  CALL section_vals_val_get(localize_section, "ENERGY_RANGE", explicit=explicit)
133  IF (explicit) THEN
134  cpwarn("Localization using energy range not implemented for TB methods")
135  END IF
136  CALL section_vals_val_get(localize_section, "LIST_UNOCCUPIED", explicit=explicit)
137  IF (explicit) THEN
138  cpwarn("Localization of unoccupied states not implemented for TB methods")
139  END IF
140  ! localize all occupied states
141  IF (iounit > 0) THEN
142  WRITE (iounit, "(/,T11,A)") " +++++++++++++ Start Localization of Orbitals +++++++++++++"
143  END IF
144  !
145  CALL get_qs_env(qs_env, &
146  dft_control=dft_control, &
147  do_kpoints=do_kpoints, &
148  subsys=subsys, &
149  particle_set=particle_set, &
150  atomic_kind_set=atomic_kind_set, &
151  qs_kind_set=qs_kind_set)
152  CALL qs_subsys_get(subsys, particles=particles)
153 
154  IF (do_kpoints) THEN
155  cpwarn("Localization not implemented for k-point calculations!!")
156  ELSEIF (dft_control%restricted) THEN
157  IF (iounit > 0) WRITE (iounit, *) &
158  " Unclear how we define MOs / localization in the restricted case ... skipping"
159  ELSE
160  CALL get_qs_env(qs_env, mos=mos)
161  nspins = dft_control%nspins
162  ALLOCATE (occupied_orbs(nspins))
163  ALLOCATE (occupied_evals(nspins))
164  ALLOCATE (homo_localized(nspins))
165  DO ispin = 1, nspins
166  CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
167  eigenvalues=mo_eigenvalues)
168  occupied_orbs(ispin) = mo_coeff
169  occupied_evals(ispin)%array => mo_eigenvalues
170  CALL cp_fm_create(homo_localized(ispin), occupied_orbs(ispin)%matrix_struct)
171  CALL cp_fm_to_fm(occupied_orbs(ispin), homo_localized(ispin))
172  END DO
173 
174  CALL get_qs_env(qs_env, mo_loc_history=mo_loc_history)
175  do_homo = .true.
176 
177  CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
178  CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
179  CALL auxbas_pw_pool%create_pw(wf_r)
180  CALL auxbas_pw_pool%create_pw(wf_g)
181 
182  NULLIFY (marked_states, qs_loc_env_homo)
183  ALLOCATE (qs_loc_env_homo)
184  CALL qs_loc_env_create(qs_loc_env_homo)
185  CALL qs_loc_control_init(qs_loc_env_homo, localize_section, do_homo=do_homo)
186  CALL qs_loc_init(qs_env, qs_loc_env_homo, localize_section, homo_localized, do_homo, &
187  .false., mo_loc_history=mo_loc_history)
188  CALL get_localization_info(qs_env, qs_loc_env_homo, localize_section, homo_localized, &
189  wf_r, wf_g, particles, occupied_orbs, occupied_evals, marked_states)
190 
191  !retain the homo_localized for future use
192  IF (qs_loc_env_homo%localized_wfn_control%use_history) THEN
193  CALL retain_history(mo_loc_history, homo_localized)
194  CALL set_qs_env(qs_env, mo_loc_history=mo_loc_history)
195  END IF
196 
197  !write restart for localization of occupied orbitals
198  CALL loc_write_restart(qs_loc_env_homo, loc_print_section, mos, &
199  homo_localized, do_homo)
200  CALL cp_fm_release(homo_localized)
201  DEALLOCATE (occupied_orbs)
202  DEALLOCATE (occupied_evals)
203  ! Print Total Dipole if the localization has been performed
204  IF (qs_loc_env_homo%do_localize) THEN
205  CALL loc_dipole(qs_env%input, dft_control, qs_loc_env_homo, logger, qs_env)
206  END IF
207  CALL auxbas_pw_pool%give_back_pw(wf_g)
208  CALL auxbas_pw_pool%give_back_pw(wf_r)
209  CALL qs_loc_env_release(qs_loc_env_homo)
210  DEALLOCATE (qs_loc_env_homo)
211  IF (ASSOCIATED(marked_states)) THEN
212  DEALLOCATE (marked_states)
213  END IF
214  END IF
215 
216  END IF
217 
218  CALL timestop(handle)
219 
220  END SUBROUTINE wfn_localization_tb
221 
222 ! **************************************************************************************************
223 
224 END MODULE localization_tb
Define the atomic kind types and their sub types.
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
represent a full matrix distributed on many processors
Definition: cp_fm_types.F:15
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition: cp_fm_types.F:167
various routines to log and control the output. The idea is that decisions about where to log should ...
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...
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
objects that represent the structure of input sections and the data contained in an input section
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
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
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
Defines the basic variable types.
Definition: kinds.F:23
integer, parameter, public dp
Definition: kinds.F:34
Localization/Wannier functions for TB.
subroutine, public wfn_localization_tb(qs_env, tb_type)
wfn localization
represent a simple array based list of the given type
Define the data structure for the particle information.
container for various plainwaves related things
Definition: pw_env_types.F:14
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition: pw_env_types.F:113
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition: pw_pool_types.F:24
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.
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, 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, rhs)
Set the QUICKSTEP environment.
Define the quickstep kind type and their sub types.
Definition: qs_kind_types.F:23
subroutine, public loc_dipole(input, dft_control, qs_loc_env, logger, qs_env)
Computes and prints the Dipole (using localized charges)
Definition: qs_loc_dipole.F:63
subroutine, public get_localization_info(qs_env, qs_loc_env, loc_section, mo_local, wf_r, wf_g, particles, coeff, evals, marked_states)
Performs localization of the orbitals.
Definition: qs_loc_states.F:71
New version of the module for the localization of the molecular orbitals This should be able to use d...
Definition: qs_loc_types.F:25
subroutine, public qs_loc_env_release(qs_loc_env)
...
Definition: qs_loc_types.F:192
subroutine, public qs_loc_env_create(qs_loc_env)
...
Definition: qs_loc_types.F:166
Some utilities for the construction of the localization environment.
Definition: qs_loc_utils.F:13
subroutine, public loc_write_restart(qs_loc_env, section, mo_array, coeff_localized, do_homo, evals, do_mixed)
...
Definition: qs_loc_utils.F:701
subroutine, public qs_loc_control_init(qs_loc_env, loc_section, do_homo, do_mixed, do_xas, nloc_xas, spin_xas)
initializes everything needed for localization of the HOMOs
subroutine, public retain_history(mo_loc_history, mo_loc)
copy old mos to new ones, allocating as necessary
Definition: qs_loc_utils.F:112
subroutine, public qs_loc_init(qs_env, qs_loc_env, localize_section, mos_localized, do_homo, do_mo_cubes, mo_loc_history, evals, tot_zeff_corr, do_mixed)
initializes everything needed for localization of the molecular orbitals
Definition and initialisation of the mo data type.
Definition: qs_mo_types.F:22
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kTS, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition: qs_mo_types.F:397
types that represent a quickstep subsys
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)
...