Input Parameters

For Driver Usage, you can create a file named librpa.in in your working directory and input the parameter settings as follows:

task = rpa
nfreq = 16
gf_R_threshold = 1e-4

If librpa.in or the related keyword is not found, the default value will be used.

Common Parameter Settings for LibRPA

Parameter Name	Description	Type	Default Value (Options)
task	Task type	string	rpa (rpa, g0w0, exx)
tfgrid_type	Type of time-frequency integration grid	string	minimax (minimax)
nfreq	Number of frequency integration grid points	int	6
gf_R_threshold	Real-space Green’s function screening threshold for response function	double	1e-3
cs_threshold	Auxiliary basis coefficient tensor screening threshold	double	1e-4
parallel_routing	Parallel scheme of LibRPA	string	auto (atompair, rtau, libri)
use_scalapack_ecrpa	Flag to use ScaLapack for calculating \(E_\text{c}^{\text{RPA}}\)	bool	true
debug	Flag to enable debug mode	bool	false

For details on all parameters, you can visit the API documentation of struct LibRPAParams.