CP2K: pw_types Namespace Reference

CP2K 2.4 (Revision 12889)

Classes
struct	pw_type
struct	pw_p_type
Functions
subroutine, public	pw_retain (pw, error)
	retains a pw type
subroutine, public	pw_release (pw, error)
	releases the given pw
subroutine, public	pw_create (pw, pw_grid, use_data, in_space, cr3d_ptr, error)
	allocates and initializes pw_type
Variables
INTEGER, parameter, public	REALDATA1D = 301
INTEGER, parameter, public	COMPLEXDATA1D = 302
INTEGER, parameter, public	REALDATA3D = 303
INTEGER, parameter, public	COMPLEXDATA3D = 304
INTEGER, parameter, public	NODATA = 305
INTEGER, parameter, public	NOSPACE = 371
INTEGER, parameter, public	REALSPACE = 372
INTEGER, parameter, public	RECIPROCALSPACE = 373
INTEGER, parameter, public	SQUARE = 391
INTEGER, parameter, public	SQUAREROOT = 392
INTEGER, save, private	last_pw_id_nr = 0
INTEGER, save, private	allocated_pw_count = 0
CHARACTER(len=*), parameter, private	moduleN = 'pw_types'
LOGICAL, parameter, private	debug_this_module = .FALSE.

Detailed Description

Note:: If parallel mode is distributed certain combination of "in_use" and "in_space" can not be used. For performance reasons it would be better to have the loops over g-vectros in the gather/scatter routines in new subprograms with the actual arrays (also the adressing) in the parameter list

History: JGH (29-Dec-2000) : Changes for parallel use JGH (13-Mar-2001) : added timing calls JGH (26-Feb-2003) : OpenMP enabled JGH (17-Nov-2007) : Removed mass arrays JGH (01-Dec-2007) : Removed and renamed routines 03.2008 [tlaino] : Splitting pw_types into pw_types and pw_methods

Author:: apsi

Function Documentation

subroutine,public pw_types::pw_create	(	TYPE(pw_type),pointer	pw,
		TYPE(pw_grid_type),pointer	pw_grid,
		INTEGER,intent(in)	use_data,
		INTEGER,intent(in),optional	in_space,
		REAL(KIND=dp),dimension(:, :, :),optional,pointer	cr3d_ptr,
		TYPE(cp_error_type),intent(inout)	error
	)

allocates and initializes pw_type

Parameters:

pw	the type that will bw allocated and initialized
use_data	which kind of data will be used
in_space	in which space the pw is (real or reciprocal)
cr	3d_ptr: pointer with the cr3d data (make sense only if use_data==REALDATA3D)
error	variable to control error logging, stopping,... see module cp_error_handling

History: 11.2003 created [fawzi]

Author:: fawzi

Definition at line 175 of file pw_types.f90.

References allocated_pw_count, COMPLEXDATA1D, COMPLEXDATA3D, CPAssertNoFail, CPPostcondition, CPPreconditionNoFail, debug_this_module, last_pw_id_nr, NODATA, NOSPACE, timings::print_stack(), REALDATA1D, and REALDATA3D.

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subroutine,public pw_types::pw_release	(	TYPE(pw_type),pointer	pw,
		TYPE(cp_error_type),intent(inout)	error
	)

releases the given pw

Parameters:

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

Note:: see doc/ReferenceCounting.html

History: 04.2003 created [fawzi]

Author:: fawzi

Definition at line 114 of file pw_types.f90.

References allocated_pw_count, COMPLEXDATA1D, COMPLEXDATA3D, CPPostconditionNoFail, CPPreconditionNoFail, NODATA, REALDATA1D, and REALDATA3D.

subroutine,public pw_types::pw_retain	(	TYPE(pw_type),pointer	pw,
		TYPE(cp_error_type),intent(inout)	error
	)

retains a pw type

Parameters:

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

Note:: see doc/ReferenceCounting.html

History: 03.2003 created [fawzi]

Author:: fawzi

Definition at line 85 of file pw_types.f90.

References CPPreconditionNoFail.

Variable Documentation

INTEGER,save,private pw_types::allocated_pw_count = 0

Definition at line 67 of file pw_types.f90.

Referenced by pw_create(), and pw_release().

INTEGER,parameter,public pw_types::COMPLEXDATA1D = 302

Definition at line 58 of file pw_types.f90.

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_ks_methods::calc_v_sic_rspace(), qs_dispersion_nonloc::calculate_dispersion_nonloc(), qmmm_image_charge::calculate_image_matrix(), qmmm_image_charge::calculate_potential_metal(), qs_pdos::calculate_projected_dos(), xray_diffraction::calculate_rhotot_elec_gspace(), qs_collocate_density::calculate_wavefunction(), qs_collocate_density::collocate_atomic_charge_density(), scp_density_methods::collocate_scp_density(), qs_rho_methods::copy_rho_type(), cp_ddapc_util::cp_ddapc_init(), qs_linres_current_utils::current_env_init(), qs_collocate_density::density_rs2pw(), qs_collocate_density::density_rs2pw_basic(), qs_dftb_coulomb::dftb_spme_evaluate(), 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_ind_magnetic_field(), qs_linres_epr_nablavks::epr_nablavks(), pw_methods::fftselect(), 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(), qs_rho0_ggrid::integrate_vhg0_rspace(), qs_kpp1_env_methods::kpp1_calc_k_p_p1(), qs_ks_methods::low_spin_roks(), mp2_gpw::mp2_gpw_main(), mt_util::MTin_create_screen_fn(), qs_linres_nmr_epr_common_utils::mult_G_ov_G2_grid(), qs_linres_nmr_shift::nmr_shift(), pme::pme_evaluate(), qs_integrate_potential::potential_pw2rs(), qs_resp::print_pot_from_resp_charges(), qs_rho0_ggrid::put_rho0_on_grid(), pw_methods::pw_axpy(), pw_methods::pw_compare_debug(), pw_methods::pw_copy(), pw_create(), pw_methods::pw_derive(), pw_methods::pw_dr2(), pw_methods::pw_dr2_gg(), library_tests::pw_fft_test(), pw_methods::pw_gather_p(), pw_methods::pw_gather_s(), pw_poisson_types::pw_green_create(), hfx_admm_utils::pw_hfx(), pw_methods::pw_integral_a2b(), pw_methods::pw_integral_aa(), pw_methods::pw_integral_aa_fast(), pw_methods::pw_integral_ab(), pw_methods::pw_integral_ab_fast(), pw_methods::pw_integrate_function(), pw_spline_utils::pw_nn_smear_g(), pw_poisson_methods::pw_poisson_solve(), pw_pool_types::pw_pool_create_pw(), pw_pool_types::pw_pool_give_back_pw(), pw_release(), pw_methods::pw_scale(), pw_methods::pw_scatter_p(), pw_methods::pw_scatter_s(), pw_methods::pw_smoothing(), pw_spline_utils::pw_spline2_deriv_g(), pw_spline_utils::pw_spline2_evaluate_values_g(), pw_spline_utils::pw_spline2_interpolate_values_g(), pw_spline_utils::pw_spline3_deriv_g(), pw_spline_utils::pw_spline3_evaluate_values_g(), pw_spline_utils::pw_spline3_interpolate_values_g(), pw_methods::pw_structure_factor(), pw_methods::pw_transfer(), pw_methods::pw_write(), pw_methods::pw_zero(), qs_electric_field_gradient::qs_efg_calc(), qs_scf_post_gpw::qs_elf_calc(), qs_environment_methods::qs_env_rebuild_pw_env(), qs_epr_hyp::qs_epr_hyp_calc(), qs_ks_methods::qs_ks_build_kohn_sham_matrix(), cp_ddapc::qs_ks_ddapc(), qs_ks_scp_methods::qs_ks_scp_update(), qs_loc_methods::qs_print_cubes(), qs_rho_methods::qs_rho_rebuild(), qs_vxc::qs_vxc_create(), qs_rho0_ggrid::rho0_s_grid_create(), qs_scf_post_gpw::scf_post_calculation_gpw(), qs_scf_post_se::scf_post_calculation_se(), scp_rho_methods::scp_rho_create(), qs_ks_methods::sic_explicit_orbitals(), spme::spme_evaluate(), stm_images::th_stm_image(), 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_free_results(), xc_rho_set_types::xc_rho_set_update(), xc::xc_vxc_pw_create(), and xray_diffraction::xray_diffraction_spectrum().

LOGICAL,parameter,private pw_types::debug_this_module = .FALSE.

Definition at line 70 of file pw_types.f90.

Referenced by pw_create().

INTEGER,save,private pw_types::last_pw_id_nr = 0

Definition at line 66 of file pw_types.f90.

Referenced by pw_create().

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

Definition at line 69 of file pw_types.f90.

INTEGER,parameter,public pw_types::NODATA = 305

Definition at line 59 of file pw_types.f90.

Referenced by pw_create(), and pw_release().

INTEGER,parameter,public pw_types::NOSPACE = 371

Definition at line 62 of file pw_types.f90.

Referenced by pw_create(), and pw_methods::pw_write().

INTEGER,parameter,public pw_types::REALDATA1D = 301

Definition at line 58 of file pw_types.f90.

Referenced by pw_methods::fftselect(), pw_methods::pw_axpy(), pw_methods::pw_copy(), pw_create(), pw_methods::pw_integral_a2b(), pw_methods::pw_integral_aa(), pw_methods::pw_integral_aa_fast(), pw_methods::pw_integral_ab(), pw_methods::pw_integral_ab_fast(), pw_release(), pw_methods::pw_scale(), pw_methods::pw_write(), and pw_methods::pw_zero().

INTEGER,parameter,public pw_types::REALDATA3D = 303

Definition at line 59 of file pw_types.f90.

Referenced by qs_linres_current::current_build_current(), qmmm_gpw_forces::debug_integrate_gf_rspace_NoPBC(), qmmm_gpw_forces::debug_qmmm_forces_with_gauss_LG(), qmmm_gpw_forces::debug_qmmm_forces_with_gauss_LR(), dg_rho0_types::dg_rho0_init(), pw_methods::fftselect(), mp2_ri_gpw::mp2_ri_gpw_compute_in(), pw_methods::pw_axpy(), pw_methods::pw_compare_debug(), pw_methods::pw_copy(), pw_create(), pw_methods::pw_integral_a2b(), pw_methods::pw_integral_aa(), pw_methods::pw_integral_aa_fast(), pw_methods::pw_integral_ab(), pw_methods::pw_integral_ab_fast(), pw_methods::pw_integrate_function(), pw_release(), pw_methods::pw_scale(), pw_methods::pw_write(), pw_methods::pw_zero(), qmmm_gpw_forces::qmmm_debug_forces(), qmmm_gpw_energy::qmmm_elec_with_gaussian(), qmmm_gpw_forces::qmmm_forces(), qmmm_gpw_forces::qmmm_forces_with_gaussian(), qs_ks_apply_restraints::qs_ks_becke_restraint(), qs_ks_qmmm_methods::qs_ks_qmmm_create(), and ewald_spline_util::Setup_Ewald_Spline().

INTEGER,parameter,public pw_types::REALSPACE = 372

Definition at line 62 of file pw_types.f90.

Referenced by pw_methods::fft_wrap_pw1(), pw_methods::fft_wrap_pw1pw2(), pw_methods::fftselect(), pw_methods::pw_integrate_function(), pw_methods::pw_transfer(), and pw_methods::pw_write().

INTEGER,parameter,public pw_types::SQUARE = 391

Definition at line 63 of file pw_types.f90.

Referenced by pw_methods::pw_integral_aa(), and pw_methods::pw_integral_aa_fast().

INTEGER,parameter,public pw_types::SQUAREROOT = 392

Definition at line 63 of file pw_types.f90.

Referenced by pw_methods::pw_integral_aa(), and pw_methods::pw_integral_aa_fast().