class TREXIO_convert_to_turboWF

This class manages the workflow of wavefunction conversion from TREXIO format to TurboRVB format.

Module usage

from turboworkflows.workflow_trexio import TREXIO_convert_to_turboWF

Constructor arguments

trexio parameters

argument	type	default value	description
trexio_filename	str	trexio.hdf5	input TREXIO filename
twist_average	bool	False	flag for twist average
jastrow_1body	str	(None)	Jastrow 1-body function type.
jastrow_2body	str	pade	Jastrow 2-body function type.
jastrow_basis_dict	dict	{}	Jastrow basis sets added to the TREXIO WF.
jastrow_4body	bool	False	if true, jastrow_4body is switched on.
max_occ_conv	int	0	maximum occupation for convergence. not used with mo_num_conv.
mo_num_conv	int	-1	number of molecular orbitals for convergence. not used with max_occ_conv.
only_mol	bool	True	if True, only moleculer orbitals option = True in convertfort10mol
nosymmetry	bool	False	if True, nosym option in makefort10 is activated. The generated fort.10 w/o symmetry.
trexio_rerun	float	False	if True, force rerun even if pickle file exists.