qs_environment_types Namespace Reference

Classes
struct	qs_environment_type
	contains all the info needed by quickstep to do dft scf More...
struct	qs_environment_p_type
	to build arrays of pointers More...
Functions
subroutine, public	get_qs_env (qs_env, atomic_kind_set, cell, super_cell, cell_ref, use_ref_cell, dft_control, mos, mos_aux_fit, sab_orb, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sap_ppnl, sab_vdw, sab_cn, sab_scp, sap_oce, sab_lrc, sab_se, sab_tbe, sab_core, particle_set, energy, force, harris_env, matrix_h, matrix_ks, matrix_vxc, run_rtp, rtp, matrix_ks_aux_fit, matrix_s, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, matrix_w, gamma_matrix, rho, rho_aux_fit, rho_buffer, rho_xc, pw_env, ewald_env, ewald_pw, mpools, mpools_aux_fit, 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, use_harris, id_nr, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, oce, rho_atom_set, task_list, task_list_aux_fit, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, has_unit_metric, requires_mo_derivs, mo_derivs, mo_derivs_aux_fit, mo_loc_history, tddfpt_control, 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, ep_qs_env, x_data, et_coupling, dftb_potential, results, scp_env, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, hfx_ri_env, dispersion_env, vee, mp2_env, kg_env, WannierCentres, ga_env, atprop, ls_scf_env, error)
	Get the QUICKSTEP environment.
subroutine, public	init_qs_env (qs_env, para_env, globenv, error)
	Initialise the QUICKSTEP environment.
subroutine, public	set_qs_env (qs_env, cell, super_cell, cell_ref, use_ref_cell, dft_control, mos, mos_aux_fit, qmmm, qmmm_periodic, sab_orb, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, sab_all, sac_ae, sac_ppl, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_tbe, sab_core, sab_scp, sab_vdw, sab_cn, energy, force, harris_env, matrix_h, matrix_ks, matrix_vxc, matrix_ks_aux_fit, matrix_s, matrix_s_aux_fit, matrix_s_aux_fit_vs_orb, matrix_w, gamma_matrix, pw_env, ewald_env, ewald_pw, mpools, mpools_aux_fit, rho, vee, rho_aux_fit, rho_buffer, rho_xc, kinetic, scf_control, rel_control, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, use_harris, task_list, task_list_aux_fit, task_list_soft, distribution_2d, dbcsr_dist, input, subsys, 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_derivs_aux_fit, mo_loc_history, 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, ep_qs_env, x_data, et_coupling, dftb_potential, scp_env, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, lri_env, lri_density, hfx_ri_env, dispersion_env, mp2_env, kg_env, WannierCentres, ga_env, atprop, error)
	Set the QUICKSTEP environment.
subroutine, public	qs_env_create (qs_env, para_env, globenv, error)
	allocates and intitializes a qs_env
subroutine, public	qs_env_retain (qs_env, error)
	retains the given qs_env (see doc/ReferenceCounting.html)
subroutine, public	qs_env_release (qs_env, error)
	releases the given qs_env (see doc/ReferenceCounting.html)
subroutine, public	qs_env_reorthogonalize_vectors (qs_env, v_matrix, n_col, error)
	reorthogonalizes the mos
Variables
CHARACTER(len=*), parameter, private	moduleN = 'qs_environment_types'
INTEGER, save, private	last_qs_env_id_nr = 0

---

Detailed Description

History

• mo_set_p_type added to qs_env (23.04.02,MK)
• qs_force_type added to qs_env (05.06.02,MK)

Author:

MK (23.01.2002)

---

Function Documentation

subroutine,public qs_environment_types::get_qs_env	(	TYPE(qs_environment_type),pointer	qs_env,
		TYPE(atomic_kind_type),dimension(:),optional,pointer	atomic_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(dft_control_type),optional,pointer	dft_control,
		TYPE(mo_set_p_type),dimension(:),optional,pointer	mos,
		TYPE(mo_set_p_type),dimension(:),optional,pointer	mos_aux_fit,
		TYPE(neighbor_list_set_p_type),dimension(:),optional,pointer	sab_orb,
		TYPE(neighbor_list_set_p_type),dimension(:),optional,pointer	sab_aux_fit,
		TYPE(neighbor_list_set_p_type),dimension(:),optional,pointer	sab_aux_fit_asymm,
		TYPE(neighbor_list_set_p_type),dimension(:),optional,pointer	sab_aux_fit_vs_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	sap_ppnl,
		TYPE(neighbor_list_set_p_type),dimension(:),optional,pointer	sab_vdw,
		TYPE(neighbor_list_set_p_type),dimension(:),optional,pointer	sab_cn,
		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_tbe,
		TYPE(neighbor_list_set_p_type),dimension(:),optional,pointer	sab_core,
		TYPE(particle_type),dimension(:),optional,pointer	particle_set,
		TYPE(qs_energy_type),optional,pointer	energy,
		TYPE(qs_force_type),dimension(:),optional,pointer	force,
		TYPE(harris_env_type),optional,pointer	harris_env,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	matrix_h,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	matrix_ks,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	matrix_vxc,
		LOGICAL,optional	run_rtp,
		TYPE(rt_prop_type),optional,pointer	rtp,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	matrix_ks_aux_fit,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	matrix_s,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	matrix_s_aux_fit,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	matrix_s_aux_fit_vs_orb,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	matrix_w,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	gamma_matrix,
		TYPE(qs_rho_type),optional,pointer	rho,
		TYPE(qs_rho_type),optional,pointer	rho_aux_fit,
		TYPE(qs_rho_type),optional,pointer	rho_buffer,
		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(qs_matrix_pools_type),optional,pointer	mpools,
		TYPE(qs_matrix_pools_type),optional,pointer	mpools_aux_fit,
		TYPE(section_vals_type),optional,pointer	input,
		TYPE(cp_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(cp_dbcsr_p_type),dimension(:),optional,pointer	kinetic,
		TYPE(qs_charges_type),optional,pointer	qs_charges,
		TYPE(pw_p_type),optional,pointer	vppl,
		TYPE(pw_p_type),optional,pointer	rho_core,
		TYPE(pw_p_type),optional,pointer	rho_nlcc,
		TYPE(pw_p_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,
		LOGICAL,optional	use_harris,
		INTEGER,intent(out),optional	id_nr,
		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_obj),optional,pointer	dbcsr_dist,
		TYPE(molecule_kind_type),dimension(:),optional,pointer	molecule_kind_set,
		TYPE(molecule_type),dimension(:),optional,pointer	molecule_set,
		TYPE(cp_subsys_type),optional,pointer	subsys,
		TYPE(oce_matrix_type),optional,pointer	oce,
		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_aux_fit,
		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(ecoul_1center_type),dimension(:),optional,pointer	ecoul_1c,
		TYPE(pw_p_type),optional,pointer	rho0_s_rs,
		TYPE(pw_p_type),optional,pointer	rho0_s_gs,
		LOGICAL,optional	has_unit_metric,
		LOGICAL,optional	requires_mo_derivs,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	mo_derivs,
		TYPE(cp_fm_p_type),dimension(:),optional,pointer	mo_derivs_aux_fit,
		TYPE(cp_fm_p_type),dimension(:),optional,pointer	mo_loc_history,
		TYPE(tddfpt_control_type),optional,pointer	tddfpt_control,
		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(ep_qs_type),optional,pointer	ep_qs_env,
		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(scp_environment_type),optional,pointer	scp_env,
		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(ri_environment_type),optional,pointer	hfx_ri_env,
		TYPE(qs_dispersion_type),optional,pointer	dispersion_env,
		TYPE(pw_p_type),optional,pointer	vee,
		TYPE(mp2_type),optional,pointer	mp2_env,
		TYPE(kg_environment_type),optional,pointer	kg_env,
		TYPE(wannier_centres_type),dimension(:),optional,pointer	WannierCentres,
		TYPE(ga_environment_type),optional,pointer	ga_env,
		TYPE(atprop_type),optional,pointer	atprop,
		TYPE(ls_scf_env_type),optional,pointer	ls_scf_env,
		TYPE(cp_error_type),intent(inout)	error
	)

Get the QUICKSTEP environment.

Author:

MK

Date:

23.01.2002

Version:

1.0

Definition at line 460 of file qs_environment_types.f90.

References error, ewald_pw, qs_local_rho_types::get_local_rho(), local_particles, and particle_set.

Referenced by qmmm_image_charge::add_image_pot_to_hartree_pot(), xc_pot_saop::add_saop_pot(), hfx_admm_utils::admm_density_matrix(), admm_methods::admm_fit_mo_coeffs(), optbas_fenv_manipulation::allocate_mo_sets(), qs_rho_atom_methods::allocate_rho_atom_internals(), rt_propagation::apply_delta_pulse(), rt_propagation::apply_delta_pulse_periodic(), qs_linres_methods::apply_op(), qs_linres_methods::apply_op_2(), qmmm_util::apply_qmmm_walls_quadratic(), scptb_ks_matrix::apply_scp_vector(), rt_propagation_methods::aspc_extrapolate(), et_coupling::becke_force(), et_coupling::becke_restraint(), qs_efield_berry::berry_mat_derivs(), box_atoms(), box_atoms_new(), qs_gspace_mixing::broyden_mixing(), qs_operators_ao::build_ang_mom_matrix(), qs_moments::build_berry_moment_matrix(), qs_core_hamiltonian::build_core_hamiltonian_matrix(), scp_delta_fock_matrix::build_delta_fock_matrix(), qs_dftb_coulomb::build_dftb_coulomb(), qs_dftb_matrices::build_dftb_ks_matrix(), qs_dftb_matrices::build_dftb_matrices(), qs_elec_field::build_efg_matrix(), qs_fermi_contact::build_fermi_contact_matrix(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lr_r3(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_ga::build_fock_matrix_coul_lrc(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb(), se_fock_matrix_coulomb_mpi::build_fock_matrix_coulomb_lr(), se_fock_matrix_coulomb_ga::build_fock_matrix_coulomb_lr(), se_fock_matrix_exchange::build_fock_matrix_exchange(), se_fock_matrix_exchange::build_fock_matrix_ph(), qs_kinetic::build_kinetic_matrix(), qs_operators_ao::build_lin_mom_matrix(), qs_moments::build_local_magmom_matrix(), qs_moments::build_local_moment_matrix(), qs_overlap::build_overlap_matrix(), qs_overlap::build_overlap_matrix_simple(), qs_spin_orbit::build_pso_matrix(), qs_neighbor_lists::build_qs_neighbor_lists(), scptb_core_matrix::build_scptb_core_matrix(), scptb_ks_matrix::build_scptb_ks_matrix(), se_core_matrix::build_se_core_matrix(), se_fock_matrix_mpi::build_se_fock_matrix(), se_fock_matrix_ga::build_se_fock_matrix(), qmmm_se_energy::build_se_qmmm_matrix(), rt_propagation_utils::calc_c_mat_force(), qmmm_image_charge::calc_image_coeff_iterative(), admm_methods::calc_mixed_overlap_force(), hfx_screening_methods::calc_pair_dist_radii(), qs_resp::calc_resp_matrix_nonper(), qs_resp::calc_resp_matrix_periodic(), qs_ks_methods::calc_rho_tot_gspace(), rt_propagation_utils::calc_S_derivs(), hfx_screening_methods::calc_screening_functions(), rt_propagation_methods::calc_SinvH(), rt_propagation_methods::calc_update_rho(), qs_ks_methods::calc_v_sic_rspace(), qs_dftb_dispersion::calculate_dftb_dispersion(), qs_dispersion_nonloc::calculate_dispersion_nonloc(), qs_dispersion_pairpot::calculate_dispersion_pairpot(), qs_collocate_density::calculate_drho_elec(), efield_utils::calculate_ecore_efield(), qs_core_energies::calculate_ecore_overlap(), qs_core_energies::calculate_ecore_self(), mp2::calculate_exx(), qs_initial_guess::calculate_first_density_matrix(), qmmm_image_charge::calculate_image_matrix(), qs_linres_atom_current::calculate_jrho_atom(), qs_linres_atom_current::calculate_jrho_atom_coeff(), qs_linres_atom_current::calculate_jrho_atom_rad(), qs_linres_current::calculate_jrho_resp(), mp2_ri_gpw::calculate_Lmin1(), lri_environment_methods::calculate_lri_integrals(), optbas_fenv_manipulation::calculate_overlap(), qmmm_image_charge::calculate_potential_metal(), qs_collocate_density::calculate_ppl_grid(), qs_pdos::calculate_projected_dos(), qs_rho_atom_methods::calculate_rho_atom_coeff(), qs_collocate_density::calculate_rho_core(), qs_collocate_density::calculate_rho_elec(), qs_collocate_density::calculate_rho_metal(), qs_collocate_density::calculate_rho_nlcc(), qs_collocate_density::calculate_rho_resp_all(), qs_collocate_density::calculate_rho_resp_single(), qs_collocate_density::calculate_rho_single_gaussian(), xray_diffraction::calculate_rhotot_elec_gspace(), qs_collocate_density::calculate_scp_charge(), qs_vxc_atom::calculate_vxc_atom(), qs_vxc_atom::calculate_xc_2nd_deriv_atom(), xas_methods::cls_assign_core_states(), xas_methods::cls_calculate_spectrum(), xas_tp_scf::cls_prepare_states(), qs_collocate_density::collocate_atomic_charge_density(), collocate_gauge(), collocate_gauge_new(), qs_ks_methods::compute_matrix_vxc(), pw_env_methods::compute_max_radius(), molecular_states::construct_molecular_states(), qs_rho_methods::copy_rho_type(), cp_dbcsr_output::cp_dbcsr_write_sparse_matrix(), cp_ddapc::cp_ddapc_apply_CD(), cp_ddapc::cp_ddapc_apply_RF(), cp_ddapc::cp_ddapc_apply_RS(), cp_ddapc_util::cp_ddapc_init(), cp_ddapc_forces::cp_decpl_ddapc_forces(), optbas_fenv_manipulation::create_opt_admm_env(), qs_linres_current::current_build_chi_many_centers(), qs_linres_current::current_build_chi_one_center(), qs_linres_current::current_build_current(), qs_linres_current_utils::current_env_cleanup(), qs_linres_current_utils::current_env_init(), qs_linres_op::current_operators(), qs_linres_current_utils::current_response(), qs_linres_current::current_set_gauge(), qmmm_se_forces::deriv_se_qmmm_matrix(), hfx_derivatives::derivatives_four_center(), qs_scf_post_dftb::dftb_dipole(), qs_scf_diagonalization::diag_subspace_allocate(), qs_rho_methods::diff_rho_type(), qs_scf_diagonalization::do_scf_diag_subspace(), qs_rho_methods::duplicate_rho_type(), efield_utils::efield_potential(), ep_methods::ep_calc_dc_dr_fdiff(), ep_methods::ep_calc_w_matrix_full(), ep_methods::ep_env_calc_e0(), ep_methods::ep_env_finish_qs_init(), ep_methods::ep_env_init_low(), ep_methods::ep_env_transfer_psi0(), qs_ks_methods::ep_v_core(), qs_linres_epr_utils::epr_env_init(), qs_linres_epr_ownutils::epr_g_so(), qs_linres_epr_ownutils::epr_g_soo(), qs_linres_epr_ownutils::epr_g_zke(), qs_linres_epr_ownutils::epr_ind_magnetic_field(), qs_linres_epr_nablavks::epr_nablavks(), qs_external_potential::external_c_potential(), qs_external_potential::external_e_potential(), admm_methods::fit_mo_coeffs_blocked(), admm_methods::fit_mo_coeffs_diag(), admm_methods::fit_mo_coeffs_no_diag(), admm_methods::fit_mo_coeffs_none(), force_env_methods::force_env_calc_energy_force(), force_env_methods::force_env_create(), force_env_types::force_env_get(), xc_pot_saop::gapw_add_atomic_saop_pot(), qs_geminals::geminal_charge(), qs_geminals::geminal_coulomb(), qs_geminals::geminal_coulomb_diaginv(), qs_geminals::geminal_gto_coulomb(), hfx_ri_gemopt::geminal_optimize(), task_list_methods::generate_qs_task_list(), qs_pdos::generate_virtual_mo(), qs_loc_utils::get_berry_operator(), cp_ddapc_util::get_ddapc(), qs_resp::get_fitting_points(), hfx_ri_gemopt::get_geminfo(), qs_scf_post_gpw::get_localization_info(), rt_propagator_init::get_maxabs_eigval(), moments_utils::get_reference_point(), rt_propagation_utils::get_restart_wfn(), qs_gspace_mixing::gmix_potential_only(), qs_gspace_mixing::gspace_density_mixing(), qs_gspace_mixing::gspace_mixing(), harris_force::harris_calc_nsc_force(), harris_functional::harris_eigenvalue_calculation(), harris_functional::harris_eigenvalue_summation(), harris_functional::harris_eigenvalue_trace_KS_Pmix(), harris_functional::harris_energy_correction(), harris_force::harris_force_correction(), harris_force::harris_force_EVal(), harris_force::harris_force_test_integral_vxc(), harris_force::harris_force_test_rho_core(), harris_force::harris_force_test_rho_elec(), qs_environment_methods::has_nlcc(), colvar_methods::HBP_colvar(), hfx_admm_utils::hfx_ks_matrix(), hfx_ri_methods::hfx_ri_energy_potential(), hfx_ri_methods::hfx_ri_env_create(), rt_propagation::init_ehrenfest_md(), rt_propagator_init::init_emd_propagators(), rt_propagation::init_propagation_run(), rt_propagator_init::init_propagators(), qs_rho0_methods::init_rho0(), qs_rho_atom_methods::init_rho_atom(), qs_scf::init_scf_loop(), qs_scf::init_scf_run(), scp_hartree_1center::integrate_a_vhscp_b(), hfx_energy_potential::integrate_four_center(), qmmm_image_charge::integrate_potential_devga_rspace(), qmmm_image_charge::integrate_potential_ga_rspace(), qs_integrate_potential::integrate_ppl_rspace(), qs_integrate_potential::integrate_rho_nlcc(), qs_integrate_potential::integrate_scp_rspace(), qs_integrate_potential::integrate_v_core_rspace(), qs_integrate_potential::integrate_v_rspace(), qs_rho0_ggrid::integrate_vhg0_rspace(), qs_linres_issc_utils::issc_env_init(), qs_linres_issc_utils::issc_issc(), qs_linres_op::issc_operators(), qs_linres_issc_utils::issc_print(), qs_linres_issc_utils::issc_response(), qs_tddfpt_eigensolver::iterative_solver(), kg_environment::kg_build_neighborlist(), kg_correction::kg_ekin_subset(), qs_kpp1_env_methods::kpp1_calc_k_p_p1(), qs_kpp1_env_methods::kpp1_calc_k_p_p1_fdiff(), qs_linres_methods::kpp1_check_i_alloc(), qs_kpp1_env_methods::kpp1_check_i_alloc(), qs_ks_qmmm_methods::ks_qmmm_env_rebuild(), qs_linres_module::linres_calculation(), qs_linres_module::linres_init(), qs_linres_methods::linres_localize(), qs_linres_methods::linres_read_restart(), qs_linres_methods::linres_solver(), qs_linres_methods::linres_write_restart(), qs_ks_methods::low_spin_roks(), dft_plus_u::lowdin(), population_analyses::lowdin_population_analysis(), dm_ls_scf::ls_scf(), dm_ls_scf::ls_scf_create(), dm_ls_scf_qs::ls_scf_dm_to_ks(), dm_ls_scf_qs::ls_scf_init_qs(), dm_ls_scf::ls_scf_init_scf(), dm_ls_scf::ls_scf_main(), dm_ls_scf::ls_scf_post(), dm_ls_scf_qs::ls_scf_qs_atomic_guess(), rt_make_propagators::make_etrs_exp(), qs_scf_post_gpw::make_lumo(), rt_propagation_output::make_moment(), tamc_run::mc_hmc_move(), qs_gspace_mixing::mixing_allocate(), mp2_direct_method::mp2_canonical_direct_single_batch(), mp2_gpw::mp2_gpw_main(), mp2::mp2_main(), dft_plus_u::mulliken(), dft_plus_u::mulliken_charges(), population_analyses::mulliken_population_analysis(), qs_linres_nmr_utils::nmr_env_init(), qs_linres_nmr_shift::nmr_shift(), qs_linres_nmr_shift::nmr_shift_gapw(), qs_linres_nmr_shift::nmr_shift_print(), qs_loc_methods::optimize_loc_pipek(), hfx_ri_methods::optimize_ri_coeff(), qs_tddfpt_module::orbital_eigenvalue_correction(), qs_outer_scf::outer_loop_extrapolate(), qs_outer_scf::outer_loop_gradient(), qs_outer_scf::outer_loop_update_qs_env(), qs_p_env_methods::p_env_check_i_alloc(), qs_linres_methods::p_env_check_i_alloc(), qs_p_env_methods::p_env_create(), qs_p_env_methods::p_env_psi0_changed(), ep_methods::p_env_write_ep_matrix(), ep_methods::p_op_ep(), qs_p_env_methods::p_op_l1_spin(), qs_p_env_methods::p_op_l2(), qs_p_env_methods::p_op_l2_fawzi(), qs_p_env_methods::p_postortho(), qs_p_env_methods::p_preortho(), qs_operators_ao::p_xyz_ao(), dft_plus_u::plus_u(), qs_gapw_densities::prepare_gapw_den(), qs_ks_methods::print_densities(), qs_resp::print_fitting_points(), qmmm_image_charge::print_gradients_image_atoms(), qmmm_image_charge::print_image_coefficients(), qmmm_image_charge::print_image_energy_terms(), qs_resp::print_pot_from_resp_charges(), ep_methods::print_qs_energies(), qs_resp::print_resp_charges(), qs_resp::print_resp_parameter_info(), rt_make_propagators::propagate_arnoldi(), rt_propagation_methods::propagate_cn_or_em(), rt_propagation_methods::propagate_etrs(), rt_propagation_methods::propagation_step(), rt_propagation_methods::put_data_to_history(), qs_rho0_ggrid::put_rho0_on_grid(), pw_env_methods::pw_env_rebuild(), hfx_admm_utils::pw_hfx(), qs_ks_qmmm_methods::qmmm_calculate_energy(), qmmm_gpw_forces::qmmm_debug_forces(), qmmm_gpw_energy::qmmm_el_coupling(), qmmm_gpw_forces::qmmm_forces(), ep_methods::qs_check_i_alloc(), qs_environment_methods::qs_create_task_list(), qs_electric_field_gradient::qs_efg_calc(), qs_efield_berry::qs_efield_integrals(), qs_efield_berry::qs_efield_mo_derivatives(), qs_scf_post_gpw::qs_elf_calc(), qs_energy::qs_energies(), qs_energy::qs_energies_mulliken(), qs_energy::qs_energies_rtp(), qs_energy::qs_energies_scf(), qs_environment_methods::qs_env_rebuild_pw_env(), qs_environment_methods::qs_env_rebuild_rho(), qs_env_reorthogonalize_vectors(), qs_environment_methods::qs_env_setup(), qs_environment_methods::qs_env_update_s_mstruct(), qs_epr_hyp::qs_epr_hyp_calc(), qs_force::qs_forces(), qs_environment::qs_init(), qs_environment::qs_init_subsys(), qs_ks_methods::qs_ks_build_kohn_sham_matrix(), qs_ks_methods::qs_ks_create(), qs_ks_qmmm_methods::qs_ks_qmmm_create(), qs_ks_apply_restraints::qs_ks_s2_restraint(), qs_ks_scp_methods::qs_ks_scp_create(), qs_ks_scp_methods::qs_ks_scp_did_change(), qs_ks_scp_methods::qs_ks_scp_update(), qs_ks_methods::qs_ks_update_qs_env(), qs_loc_methods::qs_loc_driver(), qs_loc_utils::qs_loc_env_init(), qs_loc_utils::qs_loc_init(), qs_moments::qs_moment_berry_phase(), qs_moments::qs_moment_locop(), qs_loc_methods::qs_print_cubes(), qs_rho_methods::qs_rho_rebuild(), qs_rho_methods::qs_rho_update_rho(), qs_scf::qs_scf_loop_print(), qs_scf_post_se::qs_scf_post_charges(), qs_scf_post_gpw::qs_scf_post_charges(), qs_scf_post_gpw::qs_scf_post_elf(), qs_scf_post_gpw::qs_scf_post_loc_dip(), qs_scf_post_gpw::qs_scf_post_molopt(), qs_scf_post_gpw::qs_scf_post_occ_cubes(), qs_scf_post_gpw::qs_scf_post_optc(), qs_scf_post_gpw::qs_scf_post_unocc_cubes(), qs_vxc::qs_vxc_create(), replica_methods::rep_env_init_low(), xc_adiabatic_methods::rescale_MCY3_pade(), xc_adiabatic_utils::rescale_xc_potential(), cp_ddapc_forces::reset_ch_pulay(), qs_resp::resp_fit(), qmmm_image_charge::restart_image_matrix(), cp_ddapc_forces::restraint_functional_force(), qs_rho0_ggrid::rho0_s_grid_create(), hfx_ri_methods::ri_energy_potential(), qs_operators_ao::rRc_xyz_ao(), qs_operators_ao::rRc_xyz_der_ao(), rt_propagation_output::rt_convergence(), rt_propagation_output::rt_prop_output(), rt_propagation::rt_prop_setup(), rtp_admm_methods::rtp_admm_density_matrix(), rtp_admm_methods::rtp_admm_fit_mo_coeffs(), rtp_admm_methods::rtp_fit_mo_coeffs_none(), rt_propagation::run_propagation(), hfx_communication::scale_and_add_fock_to_ks_matrix(), qs_scf::scf(), qs_scf::scf_env_check_i_alloc(), qs_scf::scf_env_do_scf(), qs_scf::scf_env_initial_rho_setup(), qs_scf_post_dftb::scf_post_calculation_dftb(), qs_scf_post_gpw::scf_post_calculation_gpw(), qs_scf_post_se::scf_post_calculation_se(), scptb_ks_matrix::scp_coulomb(), scp_environment::scp_dft_init(), scp_dispersion::scp_nddo_dispersion(), scp_environment::scp_nddo_init(), scp_dispersion::scp_qs_dispersion(), scp_energy::scp_qs_energies(), scp_environment_methods::scp_qs_env_setup(), scp_rspw_methods::scp_qs_rspw_rebuild(), scptb_core_interactions::scptb_core_interaction(), se_core_core::se_core_core_interaction(), se_ga_tools::se_ga_initialize(), se_ga_tools::se_ga_pair_list_init(), se_ga_tools::se_ga_release(), hfx_ri_gemopt::set_geminfo(), qs_dftb_matrices::setup_matrices(), qs_ks_methods::sic_explicit_orbitals(), ep_methods::stupid_solve(), qs_ks_methods::sum_up_and_integrate(), scptb_ks_matrix::tb_coulomb(), qs_tddfpt_module::tddfpt_calculation(), stm_images::th_stm_image(), optbas_fenv_manipulation::update_basis_set(), rt_propagation_methods::update_core_and_matrices(), qs_ks_atom::update_ks_atom(), scp_density_methods::update_rhoscp(), hartree_local_methods::Vh_1c_gg_integrals(), colvar_methods::Wc_colvar(), qs_wf_history_methods::wfi_extrapolate(), qs_wf_history_methods::wfs_duplicate_snapshot(), qs_wf_history_methods::wfs_update(), qs_scf_post_se::write_available_results(), qs_dispersion_pairpot::write_dispersion(), cp_dbcsr_output::write_fm_with_basis_info(), hfx_ri_gemopt::write_geminfo(), qmmm_image_charge::write_image_matrix(), cp_dbcsr_output::write_matrix_sym(), dm_ls_scf_qs::write_matrix_to_cube(), qs_scf_post_gpw::write_mo_dependent_results(), qs_scf_post_gpw::write_mo_free_results(), xas_methods::xas(), xas_tp_scf::xas_do_tp_scf(), xas_methods::xas_env_init(), xas_restart::xas_initialize_rho(), xas_restart::xas_read_restart(), xas_restart::xas_write_restart(), xas_tp_scf::xes_scf_once(), and xray_diffraction::xray_diffraction_spectrum().

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subroutine,public qs_environment_types::init_qs_env	(	TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_para_env_type),pointer	para_env,
		TYPE(global_environment_type),pointer	globenv,
		TYPE(cp_error_type),intent(inout)	error
	)

Initialise the QUICKSTEP environment.

Author:

MK

Date:

25.01.2002

Version:

1.0

Definition at line 803 of file qs_environment_types.f90.

References cp_blacs_env::cp_blacs_env_create(), cp_result_types::cp_result_create(), cp_subsys_types::cp_subsys_create(), and last_qs_env_id_nr.

Referenced by qs_env_create().

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subroutine,public qs_environment_types::qs_env_create	(	TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_para_env_type),pointer	para_env,
		TYPE(global_environment_type),pointer	globenv,
		TYPE(cp_error_type),intent(inout)	error
	)

allocates and intitializes a qs_env

Parameters:

qs_env	the object to create
para_env	the parallel environement for the qs_env
blacs_env	the blacs env for the qs_env (for full matrixes, it must be coerent with the para_env)
error	variable to control error logging, stopping,... see module cp_error_handling

History

12.2002 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 1387 of file qs_environment_types.f90.

References CPPostcondition, and init_qs_env().

Referenced by qs_main::quickstep_create_force_env().

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subroutine,public qs_environment_types::qs_env_release	(	TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_error_type),intent(inout)	error
	)

releases the given qs_env (see doc/ReferenceCounting.html)

Parameters:

qs_env	the object to release
error	variable to control error logging, stopping,... see module cp_error_handling

History

12.2002 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 1445 of file qs_environment_types.f90.

References admm_types::admm_env_release(), cell_types::cell_release(), cp_dbcsr_interface::cp_dbcsr_distribution_release(), cp_ddapc_types::cp_ddapc_ewald_release(), cp_para_env::cp_para_env_release(), CPPostconditionNoFail, qs_mo_types::deallocate_mo_set(), qs_neighbor_list_types::deallocate_neighbor_list_set(), qs_oce_types::deallocate_oce_set(), qs_energy_types::deallocate_qs_energy(), qs_force_types::deallocate_qs_force(), task_list_types::deallocate_task_list(), cp_control_types::dft_control_release(), distribution_2d_types::distribution_2d_release(), qs_period_efield_types::efield_berry_release(), ep_qs_types::ep_qs_release(), et_coupling_types::et_coupling_release(), ewald_environment_types::ewald_env_release(), ewald_pw_types::ewald_pw_release(), fist_nonbond_env_types::fist_nonbond_env_release(), ga_environment_types::ga_env_release(), harris_env_types::harris_env_release(), hfx_types::hfx_release(), kg_environment_types::kg_env_release(), qs_linres_types::linres_control_release(), lri_environment_types::lri_density_release(), mp2_types::mp2_env_release(), semi_empirical_mpole_types::nddo_mpole_release(), pw_env_types::pw_env_release(), qs_charges_types::qs_charges_release(), qs_dftb_types::qs_dftb_pairpot_release(), qs_rho_types::qs_rho_release(), rel_control_types::rel_c_release(), ri_environment_types::ri_env_release(), rt_propagation_types::rt_prop_release(), scf_control_types::scf_c_release(), scp_environment_types::scp_env_release(), semi_empirical_types::se_taper_release(), input_section_types::section_vals_release(), semi_empirical_store_int_types::semi_empirical_si_release(), virial_types::virial_release(), and xas_env_types::xas_env_release().

Referenced by ep_types::ep_env_release().

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subroutine,public qs_environment_types::qs_env_reorthogonalize_vectors	(	TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_fm_type),pointer	v_matrix,
		INTEGER,intent(in),optional	n_col,
		TYPE(cp_error_type),intent(inout)	error
	)

reorthogonalizes the mos

Parameters:

qs_env	the qs_env in which to orthogonalize
v	the vectors to orthogonalize
n_col	number of column of v to orthogonalize
error	variable to control error logging, stopping,... see module cp_error_handling

History

04.2003 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 1890 of file qs_environment_types.f90.

References cp_fm_types::cp_fm_get_info(), error, get_qs_env(), qs_mo_methods::make_basis_cholesky(), qs_matrix_pools::mpools_get(), qs_scf_types::ot_method_nr, and timings::timeset().

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subroutine,public qs_environment_types::qs_env_retain	(	TYPE(qs_environment_type),pointer	qs_env,
		TYPE(cp_error_type),intent(inout)	error
	)

retains the given qs_env (see doc/ReferenceCounting.html)

Parameters:

qs_env	the object to retain
error	variable to control error logging, stopping,... see module cp_error_handling

History

12.2002 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 1418 of file qs_environment_types.f90.

subroutine,public qs_environment_types::set_qs_env	(	TYPE(qs_environment_type),pointer	qs_env,
		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(dft_control_type),optional,pointer	dft_control,
		TYPE(mo_set_p_type),dimension(:),optional,pointer	mos,
		TYPE(mo_set_p_type),dimension(:),optional,pointer	mos_aux_fit,
		LOGICAL,optional	qmmm,
		LOGICAL,optional	qmmm_periodic,
		TYPE(neighbor_list_set_p_type),dimension(:),optional,pointer	sab_orb,
		TYPE(neighbor_list_set_p_type),dimension(:),optional,pointer	sab_aux_fit,
		TYPE(neighbor_list_set_p_type),dimension(:),optional,pointer	sab_aux_fit_asymm,
		TYPE(neighbor_list_set_p_type),dimension(:),optional,pointer	sab_aux_fit_vs_orb,
		TYPE(neighbor_list_set_p_type),dimension(:),optional,pointer	sab_all,
		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	sap_ppnl,
		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_tbe,
		TYPE(neighbor_list_set_p_type),dimension(:),optional,pointer	sab_core,
		TYPE(neighbor_list_set_p_type),dimension(:),optional,pointer	sab_scp,
		TYPE(neighbor_list_set_p_type),dimension(:),optional,pointer	sab_vdw,
		TYPE(neighbor_list_set_p_type),dimension(:),optional,pointer	sab_cn,
		TYPE(qs_energy_type),optional,pointer	energy,
		TYPE(qs_force_type),dimension(:),optional,pointer	force,
		TYPE(harris_env_type),optional,pointer	harris_env,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	matrix_h,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	matrix_ks,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	matrix_vxc,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	matrix_ks_aux_fit,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	matrix_s,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	matrix_s_aux_fit,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	matrix_s_aux_fit_vs_orb,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	matrix_w,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	gamma_matrix,
		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(qs_matrix_pools_type),optional,pointer	mpools,
		TYPE(qs_matrix_pools_type),optional,pointer	mpools_aux_fit,
		TYPE(qs_rho_type),optional,pointer	rho,
		TYPE(pw_p_type),optional,pointer	vee,
		TYPE(qs_rho_type),optional,pointer	rho_aux_fit,
		TYPE(qs_rho_type),optional,pointer	rho_buffer,
		TYPE(qs_rho_type),optional,pointer	rho_xc,
		TYPE(cp_dbcsr_p_type),dimension(:),optional,pointer	kinetic,
		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(pw_p_type),optional,pointer	vppl,
		TYPE(pw_p_type),optional,pointer	rho_core,
		TYPE(pw_p_type),optional,pointer	rho_nlcc,
		TYPE(pw_p_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,
		LOGICAL,optional	use_harris,
		TYPE(task_list_type),optional,pointer	task_list,
		TYPE(task_list_type),optional,pointer	task_list_aux_fit,
		TYPE(task_list_type),optional,pointer	task_list_soft,
		TYPE(distribution_2d_type),optional,pointer	distribution_2d,
		TYPE(dbcsr_distribution_obj),optional,pointer	dbcsr_dist,
		TYPE(section_vals_type),optional,pointer	input,
		TYPE(cp_subsys_type),optional,pointer	subsys,
		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(cp_dbcsr_p_type),dimension(:),optional,pointer	mo_derivs,
		TYPE(cp_fm_p_type),dimension(:),optional,pointer	mo_derivs_aux_fit,
		TYPE(cp_fm_p_type),dimension(:),optional,pointer	mo_loc_history,
		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(in),optional	outer_scf_ihistory,
		TYPE(ep_qs_type),optional,pointer	ep_qs_env,
		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(scp_environment_type),optional,pointer	scp_env,
		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,
		TYPE(lri_environment_type),optional,pointer	lri_env,
		TYPE(lri_density_type),optional,pointer	lri_density,
		TYPE(ri_environment_type),optional,pointer	hfx_ri_env,
		TYPE(qs_dispersion_type),optional,pointer	dispersion_env,
		TYPE(mp2_type),optional,pointer	mp2_env,
		TYPE(kg_environment_type),optional,pointer	kg_env,
		TYPE(wannier_centres_type),dimension(:),optional,pointer	WannierCentres,
		TYPE(ga_environment_type),optional,pointer	ga_env,
		TYPE(atprop_type),optional,pointer	atprop,
		TYPE(cp_error_type),intent(inout)	error
	)

Set the QUICKSTEP environment.

Author:

MK

Date:

23.01.2002

Version:

1.0

Definition at line 956 of file qs_environment_types.f90.

References cell_types::cell_release(), cp_dbcsr_interface::cp_dbcsr_distribution_release(), cp_control_types::dft_control_release(), distribution_2d_types::distribution_2d_release(), ep_qs_types::ep_qs_release(), error, ewald_environment_types::ewald_env_release(), ewald_pw, ewald_pw_types::ewald_pw_release(), fist_nonbond_env_types::fist_nonbond_env_release(), ga_environment_types::ga_env_release(), qs_linres_types::linres_control_release(), semi_empirical_mpole_types::nddo_mpole_release(), pw_env_types::pw_env_release(), qs_charges_types::qs_charges_release(), qs_rho_types::qs_rho_release(), rel_control_types::rel_c_release(), scf_control_types::scf_c_release(), scp_environment_types::scp_env_release(), semi_empirical_types::se_taper_release(), input_section_types::section_vals_release(), semi_empirical_store_int_types::semi_empirical_si_release(), virial_types::virial_release(), and xas_env_types::xas_env_release().

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Variable Documentation

INTEGER,save,private qs_environment_types::last_qs_env_id_nr = 0

Definition at line 203 of file qs_environment_types.f90.

Referenced by init_qs_env().

CHARACTER(len=*),parameter,private qs_environment_types::moduleN = 'qs_environment_types'

Definition at line 202 of file qs_environment_types.f90.