pw_env_types Namespace Reference

container for various plainwaves related things More...

Classes
struct	pw_env_type
	contained for different pw related things More...
Functions
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, lgrid, xc_pw_pool, vdw_pw_pool, poisson_env, error)
	returns the various attributes of the pw env
subroutine, public	pw_env_retain (pw_env, error)
	retains the pw_env (see doc/ReferenceCounting.html)
subroutine, public	pw_env_release (pw_env, kg, error)
	releases the given pw_env (see doc/ReferenceCounting.html)
subroutine, public	pw_env_flush_cache (pw_env, error)
	flushes the cached pws
Variables
LOGICAL, parameter, private	debug_this_module = .TRUE.
CHARACTER(len=*), parameter, private	moduleN = 'pw_env_types'

---

Detailed Description

container for various plainwaves related things

History

10.2002 created [fawzi]

Author:

Fawzi Mohamed

---

Function Documentation

subroutine,public pw_env_types::pw_env_flush_cache	(	TYPE(pw_env_type),pointer	pw_env,
		TYPE(cp_error_type),intent(inout)	error
	)

flushes the cached pws

Parameters:

pw_env	the pw_env to be flushed
error	variable to control error logging, stopping,... see module cp_error_handling

History

11.2002 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 266 of file pw_env_types.f90.

subroutine,public pw_env_types::pw_env_get	(	TYPE(pw_env_type),pointer	pw_env,
		TYPE(pw_pool_p_type),dimension(:),optional,pointer	pw_pools,
		TYPE(cube_info_type),dimension(:),optional,pointer	cube_info,
		TYPE(gridlevel_info_type),optional,pointer	gridlevel_info,
		TYPE(pw_pool_type),optional,pointer	auxbas_pw_pool,
		INTEGER,intent(out),optional	auxbas_grid,
		TYPE(realspace_grid_desc_type),optional,pointer	auxbas_rs_desc,
		TYPE(realspace_grid_type),optional,pointer	auxbas_rs_grid,
		TYPE(realspace_grid_desc_p_type),dimension(:),optional,pointer	rs_descs,
		TYPE(realspace_grid_p_type),dimension(:),optional,pointer	rs_grids,
		TYPE(lgrid_type),optional,pointer	lgrid,
		TYPE(pw_pool_type),optional,pointer	xc_pw_pool,
		TYPE(pw_pool_type),optional,pointer	vdw_pw_pool,
		TYPE(pw_poisson_type),optional,pointer	poisson_env,
		TYPE(cp_error_type),intent(inout)	error
	)

returns the various attributes of the pw env

Parameters:

pw_env	the einvironment you want info about
error	variable to control error logging, stopping,... see module cp_error_handling For the other see the attributes of pw_env_type

History

10.2002 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 98 of file pw_env_types.f90.

References error.

Referenced by xc_pot_saop::add_saop_pot(), qs_linres_methods::apply_op_2(), scptb_ks_matrix::apply_scp_vector(), qs_resp::calc_resp_matrix_periodic(), qs_collocate_density::calculate_drho_elec(), qmmm_image_charge::calculate_image_matrix(), qs_linres_current::calculate_jrho_resp(), mp2_ri_gpw::calculate_Lmin1(), qmmm_image_charge::calculate_potential_metal(), qs_collocate_density::calculate_ppl_grid(), qs_pdos::calculate_projected_dos(), 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(), qs_collocate_density::calculate_scp_charge(), qs_collocate_density::calculate_wavefunction(), qs_collocate_density::collocate_atomic_charge_density(), qs_rho_methods::copy_rho_type(), cp_ddapc_util::cp_ddapc_init(), qs_linres_current::current_build_current(), qs_linres_current_utils::current_env_cleanup(), qs_linres_current_utils::current_env_init(), qs_linres_current::current_set_gauge(), qs_collocate_density::density_rs2pw(), qs_collocate_density::density_rs2pw_basic(), qs_rho_methods::diff_rho_type(), qs_rho_methods::duplicate_rho_type(), 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_ind_magnetic_field(), qs_linres_epr_nablavks::epr_nablavks(), task_list_methods::generate_qs_task_list(), cp_ddapc_util::get_ddapc(), qs_gspace_mixing::gspace_density_mixing(), qs_gspace_mixing::gspace_mixing(), harris_force::harris_calc_nsc_force(), harris_functional::harris_energy_correction(), harris_force::harris_force_correction(), harris_force::harris_force_EVal(), harris_force::harris_force_test_integral_vxc(), hfx_admm_utils::hfx_ks_matrix(), 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(), scp_density_methods::integrate_rhoscp_vrspace(), 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_nmr_shift::interpolate_shift_pwgrid(), kg_correction::kg_ekin_subset(), qs_kpp1_env_methods::kpp1_calc_k_p_p1(), qs_linres_methods::kpp1_check_i_alloc(), qs_kpp1_env_methods::kpp1_check_i_alloc(), qs_ks_methods::low_spin_roks(), mp2_gpw::mp2_gpw_main(), qs_linres_nmr_shift::nmr_shift(), qs_integrate_potential::potential_pw2rs(), qs_resp::print_pot_from_resp_charges(), qs_rho0_ggrid::put_rho0_on_grid(), qmmm_gpw_forces::qmmm_debug_forces(), qmmm_gpw_energy::qmmm_el_coupling(), qmmm_gpw_forces::qmmm_forces(), qmmm_gaussian_init::qmmm_gaussian_initialize(), qmmm_pw_grid::qmmm_pw_grid_init(), qs_electric_field_gradient::qs_efg_calc(), qs_scf_post_gpw::qs_elf_calc(), qs_energy::qs_energies_scf(), qs_environment_methods::qs_env_rebuild_pw_env(), qs_epr_hyp::qs_epr_hyp_calc(), 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_qmmm_types::qs_ks_qmmm_release(), qs_ks_scp_methods::qs_ks_scp_create(), qs_ks_scp_methods::qs_ks_scp_update(), qs_loc_methods::qs_print_cubes(), qs_rho_methods::qs_rho_rebuild(), qs_scf_post_gpw::qs_scf_post_elf(), qs_vxc::qs_vxc_create(), qs_rho0_ggrid::rho0_s_grid_create(), qs_scf::scf_env_do_scf(), qs_scf_post_gpw::scf_post_calculation_gpw(), qs_scf_post_se::scf_post_calculation_se(), scp_environment_methods::scp_qs_env_setup(), qs_ks_methods::sic_explicit_orbitals(), qs_ks_methods::sum_up_and_integrate(), stm_images::th_stm_image(), scp_density_methods::update_rhoscp(), hartree_local_methods::Vh_1c_gg_integrals(), qs_wf_history_methods::wfs_duplicate_snapshot(), qs_wf_history_methods::wfs_update(), dm_ls_scf_qs::write_matrix_to_cube(), qs_scf_post_gpw::write_mo_dependent_results(), qs_scf_post_gpw::write_mo_free_results(), and xray_diffraction::xray_diffraction_spectrum().

subroutine,public pw_env_types::pw_env_release	(	TYPE(pw_env_type),pointer	pw_env,
		LOGICAL,optional	kg,
		TYPE(cp_error_type),intent(inout)	error
	)

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

Parameters:

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

History

10.2002 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 191 of file pw_env_types.f90.

References CPPostconditionNoFail, gaussian_gridlevels::destroy_gaussian_gridlevel(), lgrid_types::lgrid_release(), pw_poisson_types::pw_poisson_release(), and input_section_types::section_vals_release().

Referenced by qs_environment_types::qs_env_release(), scp_rspw_methods::scp_qs_rspw_rebuild(), scp_rspw_types::scp_rspw_release(), and qs_environment_types::set_qs_env().

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subroutine,public pw_env_types::pw_env_retain	(	TYPE(pw_env_type),pointer	pw_env,
		TYPE(cp_error_type),intent(inout)	error
	)

retains the pw_env (see doc/ReferenceCounting.html)

Parameters:

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

History

10.2002 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 164 of file pw_env_types.f90.

---

Variable Documentation

LOGICAL,parameter,private pw_env_types::debug_this_module = .TRUE.

Definition at line 39 of file pw_env_types.f90.

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

Definition at line 40 of file pw_env_types.f90.