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(git:51bfb72)
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(git:51bfb72)
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Data Types | |
| type | qs_environment_type |
Functions/Subroutines | |
| 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. | |
| 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, rhoz_cneo_set, 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, harris_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, eeq, rhs, do_rixs, tb_tblite) |
| Set the QUICKSTEP environment. | |
| subroutine, public | qs_env_create (qs_env, globenv) |
| allocates and intitializes a qs_env | |
| subroutine, public | qs_env_release (qs_env) |
| releases the given qs_env (see doc/ReferenceCounting.html) | |
| subroutine, public | qs_env_part_release (qs_env) |
| releases part of the given qs_env in order to save memory | |
| subroutine, public qs_environment_types::get_qs_env | ( | type(qs_environment_type), intent(in) | qs_env, |
| type(atomic_kind_type), dimension(:), optional, pointer | atomic_kind_set, | ||
| type(qs_kind_type), dimension(:), optional, pointer | qs_kind_set, | ||
| type(cell_type), optional, pointer | cell, | ||
| type(cell_type), optional, pointer | super_cell, | ||
| type(cell_type), optional, pointer | cell_ref, | ||
| logical, optional | use_ref_cell, | ||
| type(kpoint_type), optional, pointer | kpoints, | ||
| type(dft_control_type), optional, pointer | dft_control, | ||
| type(mo_set_type), dimension(:), optional, pointer | mos, | ||
| type(neighbor_list_set_p_type), dimension(:), optional, pointer | sab_orb, | ||
| type(neighbor_list_set_p_type), dimension(:), optional, pointer | sab_all, | ||
| logical, optional | qmmm, | ||
| logical, optional | qmmm_periodic, | ||
| type(neighbor_list_set_p_type), dimension(:), optional, pointer | sac_ae, | ||
| type(neighbor_list_set_p_type), dimension(:), optional, pointer | sac_ppl, | ||
| type(neighbor_list_set_p_type), dimension(:), optional, pointer | sac_lri, | ||
| type(neighbor_list_set_p_type), dimension(:), optional, pointer | sap_ppnl, | ||
| type(neighbor_list_set_p_type), dimension(:), optional, pointer | sab_vdw, | ||
| type(neighbor_list_set_p_type), dimension(:), optional, pointer | sab_scp, | ||
| type(neighbor_list_set_p_type), dimension(:), optional, pointer | sap_oce, | ||
| type(neighbor_list_set_p_type), dimension(:), optional, pointer | sab_lrc, | ||
| type(neighbor_list_set_p_type), dimension(:), optional, pointer | sab_se, | ||
| type(neighbor_list_set_p_type), dimension(:), optional, pointer | sab_xtbe, | ||
| type(neighbor_list_set_p_type), dimension(:), optional, pointer | sab_tbe, | ||
| type(neighbor_list_set_p_type), dimension(:), optional, pointer | sab_core, | ||
| type(neighbor_list_set_p_type), dimension(:), optional, pointer | sab_xb, | ||
| type(neighbor_list_set_p_type), dimension(:), optional, pointer | sab_xtb_pp, | ||
| type(neighbor_list_set_p_type), dimension(:), optional, pointer | sab_xtb_nonbond, | ||
| type(neighbor_list_set_p_type), dimension(:), optional, pointer | sab_almo, | ||
| type(neighbor_list_set_p_type), dimension(:), optional, pointer | sab_kp, | ||
| type(neighbor_list_set_p_type), dimension(:), optional, pointer | sab_kp_nosym, | ||
| type(neighbor_list_set_p_type), dimension(:), optional, pointer | sab_cneo, | ||
| type(particle_type), dimension(:), optional, pointer | particle_set, | ||
| type(qs_energy_type), optional, pointer | energy, | ||
| type(qs_force_type), dimension(:), optional, pointer | force, | ||
| type(dbcsr_p_type), dimension(:), optional, pointer | matrix_h, | ||
| type(dbcsr_p_type), dimension(:), optional, pointer | matrix_h_im, | ||
| type(dbcsr_p_type), dimension(:), optional, pointer | matrix_ks, | ||
| type(dbcsr_p_type), dimension(:), optional, pointer | matrix_ks_im, | ||
| type(dbcsr_p_type), dimension(:), optional, pointer | matrix_vxc, | ||
| logical, optional | run_rtp, | ||
| type(rt_prop_type), optional, pointer | rtp, | ||
| type(dbcsr_p_type), dimension(:, :), optional, pointer | matrix_h_kp, | ||
| type(dbcsr_p_type), dimension(:, :), optional, pointer | matrix_h_im_kp, | ||
| type(dbcsr_p_type), dimension(:, :), optional, pointer | matrix_ks_kp, | ||
| type(dbcsr_p_type), dimension(:, :), optional, pointer | matrix_ks_im_kp, | ||
| type(dbcsr_p_type), dimension(:, :), optional, pointer | matrix_vxc_kp, | ||
| type(dbcsr_p_type), dimension(:, :), optional, pointer | kinetic_kp, | ||
| type(dbcsr_p_type), dimension(:, :), optional, pointer | matrix_s_kp, | ||
| type(dbcsr_p_type), dimension(:, :), optional, pointer | matrix_w_kp, | ||
| type(dbcsr_p_type), dimension(:, :), optional, pointer | matrix_s_ri_aux_kp, | ||
| type(dbcsr_p_type), dimension(:), optional, pointer | matrix_s, | ||
| type(dbcsr_p_type), dimension(:), optional, pointer | matrix_s_ri_aux, | ||
| type(dbcsr_p_type), dimension(:), optional, pointer | matrix_w, | ||
| type(dbcsr_p_type), dimension(:), optional, pointer | matrix_p_mp2, | ||
| type(dbcsr_p_type), dimension(:), optional, pointer | matrix_p_mp2_admm, | ||
| type(qs_rho_type), optional, pointer | rho, | ||
| type(qs_rho_type), optional, pointer | rho_xc, | ||
| type(pw_env_type), optional, pointer | pw_env, | ||
| type(ewald_environment_type), optional, pointer | ewald_env, | ||
| type(ewald_pw_type), optional, pointer | ewald_pw, | ||
| type(active_space_type), optional, pointer | active_space, | ||
| type(qs_matrix_pools_type), optional, pointer | mpools, | ||
| type(section_vals_type), optional, pointer | input, | ||
| type(mp_para_env_type), optional, pointer | para_env, | ||
| type(cp_blacs_env_type), optional, pointer | blacs_env, | ||
| type(scf_control_type), optional, pointer | scf_control, | ||
| type(rel_control_type), optional, pointer | rel_control, | ||
| type(dbcsr_p_type), dimension(:), optional, pointer | kinetic, | ||
| type(qs_charges_type), optional, pointer | qs_charges, | ||
| type(pw_r3d_rs_type), optional, pointer | vppl, | ||
| type(pw_c1d_gs_type), optional, pointer | rho_core, | ||
| type(pw_r3d_rs_type), optional, pointer | rho_nlcc, | ||
| type(pw_c1d_gs_type), optional, pointer | rho_nlcc_g, | ||
| type(qs_ks_env_type), optional, pointer | ks_env, | ||
| type(qs_ks_qmmm_env_type), optional, pointer | ks_qmmm_env, | ||
| type(qs_wf_history_type), optional, pointer | wf_history, | ||
| type(qs_scf_env_type), optional, pointer | scf_env, | ||
| type(distribution_1d_type), optional, pointer | local_particles, | ||
| type(distribution_1d_type), optional, pointer | local_molecules, | ||
| type(distribution_2d_type), optional, pointer | distribution_2d, | ||
| type(dbcsr_distribution_type), optional, pointer | dbcsr_dist, | ||
| type(molecule_kind_type), dimension(:), optional, pointer | molecule_kind_set, | ||
| type(molecule_type), dimension(:), optional, pointer | molecule_set, | ||
| type(qs_subsys_type), optional, pointer | subsys, | ||
| type(cp_subsys_type), optional, pointer | cp_subsys, | ||
| type(oce_matrix_type), optional, pointer | oce, | ||
| type(local_rho_type), optional, pointer | local_rho_set, | ||
| type(rho_atom_type), dimension(:), optional, pointer | rho_atom_set, | ||
| type(task_list_type), optional, pointer | task_list, | ||
| type(task_list_type), optional, pointer | task_list_soft, | ||
| type(rho0_atom_type), dimension(:), optional, pointer | rho0_atom_set, | ||
| type(rho0_mpole_type), optional, pointer | rho0_mpole, | ||
| type(rhoz_type), dimension(:), optional, pointer | rhoz_set, | ||
| type(rhoz_cneo_type), dimension(:), optional, pointer | rhoz_cneo_set, | ||
| type(ecoul_1center_type), dimension(:), optional, pointer | ecoul_1c, | ||
| type(pw_r3d_rs_type), optional, pointer | rho0_s_rs, | ||
| type(pw_c1d_gs_type), optional, pointer | rho0_s_gs, | ||
| type(pw_r3d_rs_type), optional, pointer | rhoz_cneo_s_rs, | ||
| type(pw_c1d_gs_type), optional, pointer | rhoz_cneo_s_gs, | ||
| logical, optional | do_kpoints, | ||
| logical, optional | has_unit_metric, | ||
| logical, optional | requires_mo_derivs, | ||
| type(dbcsr_p_type), dimension(:), optional, pointer | mo_derivs, | ||
| type(cp_fm_type), dimension(:), optional, pointer | mo_loc_history, | ||
| integer, optional | nkind, | ||
| integer, optional | natom, | ||
| integer, optional | nelectron_total, | ||
| integer, dimension(2), optional | nelectron_spin, | ||
| type(efield_berry_type), optional, pointer | efield, | ||
| integer, optional | neighbor_list_id, | ||
| type(linres_control_type), optional, pointer | linres_control, | ||
| type(xas_environment_type), optional, pointer | xas_env, | ||
| type(virial_type), optional, pointer | virial, | ||
| type(cp_ddapc_type), optional, pointer | cp_ddapc_env, | ||
| type(cp_ddapc_ewald_type), optional, pointer | cp_ddapc_ewald, | ||
| real(kind=dp), dimension(:, :), optional, pointer | outer_scf_history, | ||
| integer, intent(out), optional | outer_scf_ihistory, | ||
| type(hfx_type), dimension(:, :), optional, pointer | x_data, | ||
| type(et_coupling_type), optional, pointer | et_coupling, | ||
| type(qs_dftb_pairpot_type), dimension(:, :), optional, pointer | dftb_potential, | ||
| type(cp_result_type), optional, pointer | results, | ||
| type(se_taper_type), optional, pointer | se_taper, | ||
| type(semi_empirical_si_type), optional, pointer | se_store_int_env, | ||
| type(nddo_mpole_type), optional, pointer | se_nddo_mpole, | ||
| type(fist_nonbond_env_type), optional, pointer | se_nonbond_env, | ||
| type(admm_type), optional, pointer | admm_env, | ||
| type(lri_environment_type), optional, pointer | lri_env, | ||
| type(lri_density_type), optional, pointer | lri_density, | ||
| type(excited_energy_type), optional, pointer | exstate_env, | ||
| type(energy_correction_type), optional, pointer | ec_env, | ||
| type(harris_type), optional, pointer | harris_env, | ||
| type(qs_dispersion_type), optional, pointer | dispersion_env, | ||
| type(qs_gcp_type), optional, pointer | gcp_env, | ||
| type(pw_r3d_rs_type), optional, pointer | vee, | ||
| type(qs_rho_type), optional, pointer | rho_external, | ||
| type(pw_r3d_rs_type), optional, pointer | external_vxc, | ||
| type(pw_r3d_rs_type), optional, pointer | mask, | ||
| type(mp2_type), optional, pointer | mp2_env, | ||
| type(post_scf_bandstructure_type), optional, pointer | bs_env, | ||
| type(kg_environment_type), optional, pointer | kg_env, | ||
| type(wannier_centres_type), dimension(:), optional, pointer | wanniercentres, | ||
| type(atprop_type), optional, pointer | atprop, | ||
| type(ls_scf_env_type), optional, pointer | ls_scf_env, | ||
| logical, optional | do_transport, | ||
| type(transport_env_type), optional, pointer | transport_env, | ||
| type(pw_r3d_rs_type), optional, pointer | v_hartree_rspace, | ||
| logical, optional | s_mstruct_changed, | ||
| logical, optional | rho_changed, | ||
| logical, optional | potential_changed, | ||
| logical, optional | forces_up_to_date, | ||
| type(molecular_scf_guess_env_type), optional, pointer | mscfg_env, | ||
| type(almo_scf_env_type), optional, pointer | almo_scf_env, | ||
| real(kind=dp), dimension(:, :), optional, pointer | gradient_history, | ||
| real(kind=dp), dimension(:, :), optional, pointer | variable_history, | ||
| type(pw_r3d_rs_type), optional, pointer | embed_pot, | ||
| type(pw_r3d_rs_type), optional, pointer | spin_embed_pot, | ||
| type(polar_env_type), optional, pointer | polar_env, | ||
| type(mo_set_type), dimension(:), optional, pointer | mos_last_converged, | ||
| real(kind=dp), dimension(:), optional, pointer | eeq, | ||
| real(kind=dp), dimension(:), optional, pointer | rhs, | ||
| logical, optional | do_rixs, | ||
| type(tblite_type), optional, pointer | tb_tblite | ||
| ) |
Get the QUICKSTEP environment.
| 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 | ... [SGh] |
| eeq | ... |
| rhs | ... |
| do_rixs | ... |
| tb_tblite | ... |
Definition at line 498 of file qs_environment_types.F.
| subroutine, public qs_environment_types::set_qs_env | ( | type(qs_environment_type), intent(inout) | qs_env, |
| type(cell_type), optional, pointer | super_cell, | ||
| type(mo_set_type), dimension(:), optional, pointer | mos, | ||
| logical, optional | qmmm, | ||
| logical, optional | qmmm_periodic, | ||
| type(ewald_environment_type), optional, pointer | ewald_env, | ||
| type(ewald_pw_type), optional, pointer | ewald_pw, | ||
| type(qs_matrix_pools_type), optional, pointer | mpools, | ||
| type(qs_rho_type), optional, pointer | rho_external, | ||
| type(pw_r3d_rs_type), optional, pointer | external_vxc, | ||
| type(pw_r3d_rs_type), optional, pointer | mask, | ||
| type(scf_control_type), optional, pointer | scf_control, | ||
| type(rel_control_type), optional, pointer | rel_control, | ||
| type(qs_charges_type), optional, pointer | qs_charges, | ||
| type(qs_ks_env_type), optional, pointer | ks_env, | ||
| type(qs_ks_qmmm_env_type), optional, pointer | ks_qmmm_env, | ||
| type(qs_wf_history_type), optional, pointer | wf_history, | ||
| type(qs_scf_env_type), optional, pointer | scf_env, | ||
| type(active_space_type), optional, pointer | active_space, | ||
| type(section_vals_type), optional, pointer | input, | ||
| type(oce_matrix_type), optional, pointer | oce, | ||
| type(rho_atom_type), dimension(:), optional, pointer | rho_atom_set, | ||
| type(rho0_atom_type), dimension(:), optional, pointer | rho0_atom_set, | ||
| type(rho0_mpole_type), optional, pointer | rho0_mpole, | ||
| logical, optional | run_rtp, | ||
| type(rt_prop_type), optional, pointer | rtp, | ||
| type(rhoz_type), dimension(:), optional, pointer | rhoz_set, | ||
| real(dp), optional | rhoz_tot, | ||
| type(ecoul_1center_type), dimension(:), optional, pointer | ecoul_1c, | ||
| logical, optional | has_unit_metric, | ||
| logical, optional | requires_mo_derivs, | ||
| type(dbcsr_p_type), dimension(:), optional, pointer | mo_derivs, | ||
| type(cp_fm_type), dimension(:), optional, pointer | mo_loc_history, | ||
| type(efield_berry_type), optional, pointer | efield, | ||
| type(rhoz_cneo_type), dimension(:), optional, pointer | rhoz_cneo_set, | ||
| type(linres_control_type), optional, pointer | linres_control, | ||
| type(xas_environment_type), optional, pointer | xas_env, | ||
| type(cp_ddapc_type), optional, pointer | cp_ddapc_env, | ||
| type(cp_ddapc_ewald_type), optional, pointer | cp_ddapc_ewald, | ||
| real(kind=dp), dimension(:, :), optional, pointer | outer_scf_history, | ||
| integer, intent(in), optional | outer_scf_ihistory, | ||
| type(hfx_type), dimension(:, :), optional, pointer | x_data, | ||
| type(et_coupling_type), optional, pointer | et_coupling, | ||
| type(qs_dftb_pairpot_type), dimension(:, :), optional, pointer | dftb_potential, | ||
| type(se_taper_type), optional, pointer | se_taper, | ||
| type(semi_empirical_si_type), optional, pointer | se_store_int_env, | ||
| type(nddo_mpole_type), optional, pointer | se_nddo_mpole, | ||
| type(fist_nonbond_env_type), optional, pointer | se_nonbond_env, | ||
| type(admm_type), optional, pointer | admm_env, | ||
| type(ls_scf_env_type), optional, pointer | ls_scf_env, | ||
| logical, optional | do_transport, | ||
| type(transport_env_type), optional, pointer | transport_env, | ||
| type(lri_environment_type), optional, pointer | lri_env, | ||
| type(lri_density_type), optional, pointer | lri_density, | ||
| type(excited_energy_type), optional, pointer | exstate_env, | ||
| type(energy_correction_type), optional, pointer | ec_env, | ||
| type(qs_dispersion_type), optional, pointer | dispersion_env, | ||
| type(harris_type), optional, pointer | harris_env, | ||
| type(qs_gcp_type), optional, pointer | gcp_env, | ||
| type(mp2_type), optional, pointer | mp2_env, | ||
| type(post_scf_bandstructure_type), optional, pointer | bs_env, | ||
| type(kg_environment_type), optional, pointer | kg_env, | ||
| type(qs_force_type), dimension(:), optional, pointer | force, | ||
| type(kpoint_type), optional, pointer | kpoints, | ||
| type(wannier_centres_type), dimension(:), optional, pointer | wanniercentres, | ||
| type(almo_scf_env_type), optional, pointer | almo_scf_env, | ||
| real(kind=dp), dimension(:, :), optional, pointer | gradient_history, | ||
| real(kind=dp), dimension(:, :), optional, pointer | variable_history, | ||
| type(pw_r3d_rs_type), optional, pointer | embed_pot, | ||
| type(pw_r3d_rs_type), optional, pointer | spin_embed_pot, | ||
| type(polar_env_type), optional, pointer | polar_env, | ||
| type(mo_set_type), dimension(:), optional, pointer | mos_last_converged, | ||
| real(kind=dp), dimension(:), optional, pointer | eeq, | ||
| real(kind=dp), dimension(:), optional, pointer | rhs, | ||
| logical, optional | do_rixs, | ||
| type(tblite_type), optional, pointer | tb_tblite | ||
| ) |
Set the QUICKSTEP environment.
| 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 | ... |
| rhoz_cneo_set | ... |
| 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 | ... |
| harris_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 | ... [SGh] |
| eeq | ... |
| rhs | ... |
| do_rixs | ... |
| tb_tblite | ... |
Definition at line 1082 of file qs_environment_types.F.
| subroutine, public qs_environment_types::qs_env_create | ( | type(qs_environment_type), intent(out) | qs_env, |
| type(global_environment_type), optional, pointer | globenv | ||
| ) |
allocates and intitializes a qs_env
| qs_env | the object to create |
| globenv | ... |
Definition at line 1428 of file qs_environment_types.F.
| subroutine, public qs_environment_types::qs_env_release | ( | type(qs_environment_type), intent(inout) | qs_env | ) |
releases the given qs_env (see doc/ReferenceCounting.html)
| qs_env | the object to release |
Definition at line 1443 of file qs_environment_types.F.
| subroutine, public qs_environment_types::qs_env_part_release | ( | type(qs_environment_type), intent(inout) | qs_env | ) |
releases part of the given qs_env in order to save memory
| qs_env | the object to release |
Definition at line 1682 of file qs_environment_types.F.
1.9.8