class Conversion_wf_workflow

This class manages the workflow of wavefunction conversion between various ansatz.

Module usage

from turboworkflows.workflow_collection import Conversion_wf_workflow

Constructor arguments

conversion parameters

argument	type	default value	description
conversion_wf_rerun	bool	False	if True, force rerun even if pickle file exists.
to_wf	str	agps	target wavefunction format. Options: 'sd', 'agps', 'agpu', 'pf'.
grid_size	float	0.10	grid size (bohr).
additional_hyb	list	[]	additional hybrid orbitals to include.
nosym	bool	False	flag for nosymmetry.
clean_flag	bool	True	clean temporary files.
only_generate_template	bool	False	only generate template without full conversion.
change_contr	bool	True	enable to change contraction coefficients.

Description

In the Conversion_wf_workflow class, the wavefunction conversion workflow is executed asynchronously (via async_launch()). The workflow converts wavefunctions between formats (sd, agps, agpu, pf) using Wavefunction.to_agp() for AGP singlet/triplet (no job submission; runs locally).

If the pkl file already exists and conversion_wf_rerun is False, the conversion is skipped. Otherwise, the workflow:

• Reads fort.10 with Wavefunction. Depending on to_wf: conversion to sd or pf raises NotImplementedError; for agps or agpu, calls to_agp() with grid_size, additional_hyb, nosym, clean_flag, only_generate_template, and change_contr.

• 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 empty output-values dict).

See also

• turbogenius.wavefunction.Wavefunction — wavefunction I/O and conversion (e.g. to_agp()).