librpaoptions Type Reference

librpaoptions Type Reference#

LibRPA: librpa_f03::librpaoptions Type Reference

LibRPA

High-level Fortran wrapper for runtime options. More...

Type definitions
character(len=librpa_max_strlen)	output_dir
	Output directory for result files.

integer	parallel_routing
	Parallel distribution strategy; use LIBRPA_ROUTING_* constants.

integer	output_level
	Verbosity level; use LIBRPA_VERBOSE_* constants.

real(dp)	vq_threshold
	Real-space Coulomb matrix screening threshold.

logical	use_kpara_scf_eigvec
	Experimental: use k-point-parallel distribution of SCF eigenvectors.

integer	tfgrids_type
	Time-frequency integration grid type; use LIBRPA_TFGRID_* constants.

integer	nfreq
	Number of frequency integration grid points.

real(dp)	tfgrids_freq_min
	Minimum frequency for grid generation, in Hartree.

real(dp)	tfgrids_freq_interval
	Frequency interval for even-spaced grids, in Hartree.

real(dp)	tfgrids_freq_max
	Maximum frequency for grid generation, in Hartree.

real(dp)	tfgrids_time_min
	Minimum time for grid generation, in Hartree^-1.

real(dp)	tfgrids_time_interval
	Time interval for even-spaced grids, in Hartree^-1.

real(dp)	minimax_emin
	Experimental: minimum transition energy for minimax grid generation.

real(dp)	minimax_emax
	Experimental: maximum transition energy for minimax grid generation.

real(dp)	minimax_regulation
	Experimental: regulation parameter for minimax transformation matrix.

logical	use_fullcoul_eps
	Experimental: use full Coulomb interaction in \(\varepsilon = 1 - v \chi^0\).

logical	use_fullcoul_exx
	Experimental: use full Coulomb interaction in the exact-exchange operator.

logical	use_fullcoul_wc
	Experimental: use full Coulomb interaction in \(W^c = (\varepsilon^{-1} - 1) v\).

integer	n_bands_chi0
	Experimental: maximum number of bands for response-function construction.

integer	n_bands_sigc
	Experimental: maximum number of bands for correlation self-energy construction.

real(dp)	gf_threshold
	Real-space Green's function screening threshold for response function.

logical	use_scalapack_ecrpa
	Use ScaLAPACK to calculate \(E_\text{c}^{\text{RPA}}\).

logical	use_shrink_abfs
	Experimental: use a compressed auxiliary basis.

logical	use_shrink_chi
	Experimental: build response matrices in the compressed auxiliary basis.

integer	n_params_anacon
	Number of parameters for analytic continuation.

logical	use_scalapack_gw_wc
	Use ScaLAPACK for computing \(W^c\) from \(\chi^0\).

logical	use_cholesky_gw_wc
	Experimental: use Cholesky factorization for computing \(W^c\) from \(\chi^0\).

logical	replace_w_head
	Experimental: replace dielectric matrix head by the macroscopic dielectric function.

integer	option_dielect_func
	Experimental: dielectric-function handling on the imaginary axis.

logical	use_2d_dielectric
	Experimental: use the 2D dielectric-function branch where supported.

logical	load_sigc_from_file
	Experimental: load correlation self-energy matrix from file where supported.

real(dp)	sqrt_coulomb_threshold
	Threshold for eigenvalues when taking the square root of Coulomb matrices.

real(dp)	libri_chi0_threshold_c
	LibRI threshold of LRI triple coefficients for response function.

real(dp)	libri_chi0_threshold_g
	LibRI threshold of Green's function for response function.

real(dp)	libri_exx_threshold_c
	LibRI threshold of LRI triple coefficients for exact exchange.

real(dp)	libri_exx_threshold_d
	LibRI threshold of density matrices for exact exchange.

real(dp)	libri_exx_threshold_v
	LibRI threshold of Coulomb matrices for exact exchange.

real(dp)	libri_g0w0_threshold_c
	LibRI threshold of LRI triple coefficients for G0W0 correlation self-energy.

real(dp)	libri_g0w0_threshold_g
	LibRI threshold of Green's function for G0W0 correlation self-energy.

real(dp)	libri_g0w0_threshold_wc
	LibRI threshold of screened Coulomb matrix for G0W0 correlation self-energy.

logical	output_gw_sigc_mat
	Experimental: output correlation self-energy matrix in k-space and imaginary frequencies.

logical	output_gw_sigc_mat_rt
	Experimental: output correlation self-energy matrix in real space and imaginary time.

logical	output_gw_sigc_mat_rf
	Experimental: output correlation self-energy matrix in real space and imaginary frequencies.

integer	option_output_wc_rf_mat
	Experimental: output \(W^c\) matrix in real space and imaginary frequency.

procedure	init (opts)
	Initialize runtime options to default values.

procedure	set_output_dir (opts, output_dir)
	Set the output directory for LibRPA results.

Detailed Description

High-level Fortran wrapper for runtime options.

This type provides a Fortran-friendly interface to LibRPA options. Initialize with init() method or call librpa_init_options() before use. For full defaults and support status, see the runtime parameters guide.

Note: Keep these members synchronized with the C LibrpaOptions struct.

Member Function/Subroutine Documentation

◆ init()

procedure librpa_f03::librpaoptions::init ( class(librpaoptions), intent(inout) opts )

Initialize runtime options to default values.

Sets all options to their default settings. Must be called before modifying options and passing to computation functions.

Parameters

[in,out] opts Options structure to initialize.

◆ set_output_dir()

procedure librpa_f03::librpaoptions::set_output_dir	(	class(librpaoptions), intent(inout)	opts,
		character(len=*), intent(in)	output_dir )

Set the output directory for LibRPA results.