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: Any, driver: TDHF, *, do_dipvel: bool = False)[source]

Bases: TransitionProperty

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

form_operators() → None[source]
form_results() → None[source]
print_results_nwchem() → str[source]
print_results_orca() → str[source]
print_results_qchem(cutoff: float = 0.01) → str[source]

pymolresponse.properties.electric module

Wrappers for performing electric property calculations.

class pymolresponse.properties.electric.Polarizability(program: Program, program_obj: Any, driver: CPHF, *, frequencies: Sequence[float] = [0.0])[source]

Bases: ResponseProperty

Wrapper for performing a dipole polarizability calculation.

form_operators() → None[source]
form_results() → None[source]

pymolresponse.properties.magnetic module

Wrappers for performing magnetic property calculations.

class pymolresponse.properties.magnetic.ElectronicGTensor(program: Program, program_obj: Any, driver: CPHF, *, gauge_origin: str | ndarray = 'ecc')[source]

Bases: ResponseProperty

form_operators() → None[source]
form_results() → None[source]
class pymolresponse.properties.magnetic.Magnetizability(program: Program, program_obj: Any, driver: CPHF, use_giao: bool = False)[source]

Bases: ResponseProperty

form_operators() → None[source]
form_results() → None[source]

pymolresponse.properties.optrot module

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

Bases: ResponseProperty

form_operators() → None[source]
form_results() → None[source]

Module contents