qc2.ase.rose

This module defines a cutomized qc2 ASE-ROSE calculator.

For the original calculator see: https://gitlab.com/quantum_rose/rose/ase_rose/ https://gitlab.com/Cmurilochem/rose/-/blob/ROSE_ase_calculator/ase_rose/ase_rose/rose.py?ref_type=heads#L1

Classes

`ROSEFragment`	A dataclass representing an atomic or molecular fragment in ROSE.
`ROSETargetMolecule`	A dataclass representing the target molecular system in ROSE.
`ROSE`	An extended ASE calculator for ROSE.

Module Contents

class qc2.ase.rose.ROSEFragment[source]

Bases: ase_rose.ROSEFragment

A dataclass representing an atomic or molecular fragment in ROSE.

class qc2.ase.rose.ROSETargetMolecule[source]

Bases: ase_rose.ROSETargetMolecule

A dataclass representing the target molecular system in ROSE.

class qc2.ase.rose.ROSE(*args, **kwargs)[source]

Bases: ase_rose.ROSE, qc2.ase.qc2_ase_base_class.BaseQc2ASECalculator

An extended ASE calculator for ROSE.

Parameters:

ROSE_original (ROSE_original) – Original ROSE ASE calculator.
BaseQc2ASECalculator (BaseQc2ASECalculator) – Base class for ase calculartors in qc2.

save(datafile: h5py.File | str) → None[source]: Dumps qchem data to a datafile.

load(datafile: str) → qiskit_nature.second_q.formats.fcidump.FCIDump[source]

Loads electronic structure data from a fcidump datafile.

Parameters:: datafile (str) – fcidump file to read the data from.
Returns:: Instance of FCIDump dataclass containing qchem data.

Notes

Can be extended to load qcschema formated hdf5 files inasmuch as the original ROSE-ASE calculator supports it in the future.

Example

>>> from qc2.ase import ROSE
>>> from qc2.ase import ROSETargetMolecule, ROSEFragment
>>>
>>> H2 = ROSETargetMolecule(atoms=[('H', (0,0,0.)), ('H', (0,0,1))])
>>> H = ROSEFragment(atoms=[('H', (0, 0, 0))])
>>> H2_calculator = ROSE(rose_target=H2, rose_frags=[H])
>>> H2_calculator.calculate()
>>> H2_calculator.schema_format = "fcidump"
>>> fcidump = H2_calculator.load('ibo.fcidump')