pymolresponse.properties package

Submodules

pymolresponse.properties.ecd module

Wrapper for performing an electronic circular dichroism (ECD) calculation.

class pymolresponse.properties.ecd.ECD(program: Program, program_obj, driver: TDHF, mocoeffs: ndarray, moenergies: ndarray, occupations: ndarray, *, do_tda: bool = False, do_dipvel: bool = False)

Bases: TransitionProperty

Wrapper for performing an electronic circular dichroism (ECD) calculation.

form_operators() → None

form_results() → None

print_results_nwchem() → str

print_results_orca() → str

print_results_qchem(cutoff: float = 0.01) → str

pymolresponse.properties.electric module

Wrapper for performing a dipole polarizability calculation.

class pymolresponse.properties.electric.Polarizability(program: Program, program_obj, driver: CPHF, mocoeffs: ndarray, moenergies: ndarray, occupations: ndarray, *, frequencies: Sequence[float] = [0.0])

Bases: ResponseProperty

Wrapper for performing a dipole polarizability calculation.

form_operators() → None

form_results() → None

pymolresponse.properties.magnetic module

class pymolresponse.properties.magnetic.ElectronicGTensor(program: Program, program_obj, driver: CPHF, mocoeffs: ndarray, moenergies: ndarray, occupations: ndarray, *, gauge_origin: str | ndarray = 'ecc')

Bases: ResponseProperty

form_operators() → None

form_results() → None

class pymolresponse.properties.magnetic.Magnetizability(program: Program, program_obj, driver: CPHF, mocoeffs: ndarray, moenergies: ndarray, occupations: ndarray, use_giao: bool = False)

Bases: ResponseProperty

form_operators() → None

form_results() → None

pymolresponse.properties.optrot module

class pymolresponse.properties.optrot.ORD(program: Program, program_obj, driver: CPHF, mocoeffs: ndarray, moenergies: ndarray, occupations: ndarray, *, frequencies: Sequence[float] = [0.0], do_dipvel: bool = False)

Bases: ResponseProperty

form_operators() → None

form_results() → None

Module contents