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.

Description

In the TREXIO_convert_to_turboWF class, the TREXIO-to-TurboRVB conversion workflow is executed asynchronously (via async_launch()). The workflow converts TREXIO format files to TurboRVB wavefunction format (fort.10) with Jastrow factor initialization (no job submission; runs locally).

If the pkl file already exists and trexio_rerun is False, the calculation is skipped. Otherwise, the workflow:

• If twist_average is enabled, reads kp_info.dat to get the number of k-points and, for each k-point, uses the corresponding TREXIO file (e.g. k{num}_trexio.hdf5). Builds Jastrow basis sets from jastrow_basis_dict (if non-empty) via Jas_Basis_sets, then calls trexio_to_turborvb_wf() with jastrow_1body, jastrow_2body, jastrow_4body, max_occ_conv, mo_num_conv, only_mol, and nosymmetry. Moves each resulting fort.10 into turborvb.scratch/fort.10_{num}, then copies fort.10_000000 back to the working directory as fort.10. Reads kp_info.dat again and sets output_values["kpoints"] to the k-point lists for up/down spins.

• If twist_average is disabled, uses the single TREXIO file (trexio_filename), runs trexio_to_turborvb_wf() once, and sets output_values["mo_occ"] from Trexio_wrapper_r's mo_occupation (twist-averaged mo_occ is noted as to be implemented).

• Persists state in a pkl file under the pkl directory.

On success, the method returns (status, list of output file paths under the root directory, and an output-values dict containing "mo_occ" and, when twist_average is enabled, "kpoints").

See also

• turbogenius.trexio_to_turborvb.trexio_to_turborvb_wf() — TREXIO to TurboRVB wavefunction conversion.

• turbogenius.trexio_wrapper.Trexio_wrapper_r — TREXIO file reader used for MO occupation and labels.

• turbogenius.pyturbo.basis_set.Jas_Basis_sets — Jastrow basis sets used when jastrow_basis_dict is provided.