70 Hks, qs_env, loc_print_section, WannierCentres, ns, states)
73 TYPE(dbcsr_type),
POINTER :: hks
77 INTEGER,
INTENT(IN) :: ns
78 INTEGER,
INTENT(IN),
POINTER :: states(:)
80 CHARACTER(len=*),
PARAMETER :: routinen =
'construct_wannier_states'
82 CHARACTER(default_string_length) :: unit_str
83 INTEGER :: handle, i, iproc, ncol_global, nproc, &
84 nrow_global, nstates(2), output_unit, &
86 REAL(kind=
dp) :: unit_conv
96 CALL timeset(routinen, handle)
97 NULLIFY (logger, para_env)
100 nproc = para_env%num_pe
105 ncol_global=ncol_global, &
106 nrow_global=nrow_global)
109 nstates(2) = para_env%mepos
111 NULLIFY (fm_struct_tmp, print_key)
119 para_env=mo_localized%matrix_struct%para_env, &
120 context=mo_localized%matrix_struct%context)
128 para_env=mo_localized%matrix_struct%para_env, &
129 context=mo_localized%matrix_struct%context)
134 wanniercentres%WannierHamDiag = 0.0_dp
138 "WANNIER_STATES", extension=
".whks", &
139 ignore_should_output=.false.)
140 IF (unit_mat > 0)
THEN
141 WRITE (unit_mat,
'(a16,1(i0,1x))')
"Wannier states: ", ns
142 WRITE (unit_mat,
'(a16)')
"#No x y z energy "
151 IF (unit_mat > 0)
WRITE (unit_mat,
'(i0,1x,4(f16.8,2x))') states(i), &
152 wanniercentres%centres(1:3, states(i))*unit_conv, wanniercentres%WannierHamDiag(states(i))
155 IF (unit_mat > 0)
WRITE (unit_mat, *)
158 IF (output_unit > 0)
THEN
159 WRITE (output_unit, *)
""
160 WRITE (output_unit, *)
"NUMBER OF Wannier STATES ", ns
161 WRITE (output_unit, *)
"ENERGY original MO-index"
163 WRITE (output_unit,
'(f16.8,2x,i0)') wanniercentres%WannierHamDiag(i), states(i)
169 CALL timestop(handle)
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.