class Makefort10_workflow

This class manages the workflow of generating wavefunction template.

Module usage

from turboworkflows.workflow_collection import Makefort10_workflow

Constructor arguments

makefort10 parameters

argument	type	default value	description
structure_file	str	(mandatory)	file name of the input structure. formats suppored by ASE are accepted.
makefort10_rerun	bool	False	if True, force rerun even if pickle file exists.
makefort10_pkl_name	str	makefort10	name of the pickle file to store workflow state.
supercell	list	[1, 1, 1]	supercell sizes [nx,ny,nz] as 3 integers
det_basis_set	str	cc-pVQZ	basis set for the determinant part: e.g., cc-pVQZ (str), a list of gamess format basis sets is accepatable.
jas_basis_set	str	cc-pVQZ	basis set for the Jastrow part: e.g., cc-pVQZ (str), a list of gamess format basis sets is accepatable.
det_contracted_flag	bool	True	if True determinant basis set is contracted, if False determinant basis set is uncontracted.
jas_contracted_flag	bool	True	if True Jastrow basis set is contracted, if False Jastrow basis set is uncontracted.
all_electron_jas_basis_set	bool	True	if True Jastrow basis set is read from the specified all-electron basis, if False, pseudo potential ones.
pseudo_potential	str or list, optional	(None)	if unspecified, all-electron calculations. if string is given, the corresponding pseudo-potential is read from the database.
det_cut_basis_option	bool	False	if True, determinant basis set is cut according to the Andrea Zen's procedure.
det_exp_to_discard	float	0.00	determinant basis set whose exponents smaller than det_exp_to_discard are disregarded
jas_cut_basis_option	bool	False	if True, Jastrow basis set is cut according to the Andrea Zen's procedure.
jastrow_type	int	-6	one- and two- Jastrow type specified.
jastrow_4body	bool	False	flag for activating 4-body Jastrow components in the 3body Jastrow.
complex	bool	False	if True, the wavefunction is complex, if False, the wavefunction is real.
phase_up	list	[0.0, 0.0, 0.0]	phase factor for up electrons.
phase_dn	list	[0.0, 0.0, 0.0]	phase factor for down electrons.
same_phase_up_dn	bool	False	forced phase_up == phase_dn. valid only for gamma point. it is automatically detected for other points.
neldiff	int	0	difference in number of up and down electrons.
symmetry	bool	True	if false, nosym=.true., meaning that no symmetry is used.

Description

In the Makefort10_workflow class, the makefort10 workflow is executed asynchronously (via async_launch()). The workflow generates a fort.10 wavefunction file from a structure file using the makefort10.x binary with specified basis sets and Jastrow factors (no job submission; runs locally via Makefort10_genius.run_all()).

If the pkl file already exists and makefort10_rerun is False, the calculation is skipped. Otherwise, the workflow:

• Builds a Makefort10_genius instance from the constructor parameters (structure file, supercell, basis sets, Jastrow type, phase, etc.) and calls run_all() to generate fort.10 and related files.

• 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.makefort10_genius.Makefort10_genius — makefort10 driver used for generation.