qrunch.chemistry.molecule.solvent

Module containing a solvent class used for embedding molecular configurations in solvents.

Classes

`PCMMethod`	Enum representing different Polarizable Continuum Model (PCM) methods.
`Solvent`	Protocol for solvent objects that indicate their solvent model type.
`SolventCreator`	Builder for all solvent model types.
`SolventFrame`	Class for storing and passing solvents used for embedding molecular configurations.
`SolventFrameCreator`	Builder for a frame-based (polarizable embedding) solvent.
`SolventPCM`	Class for defining a Polarizable Continuum Model solvent.
`SolventPCMCreator`	Builder for a Polarizable Continuum Model (PCM) solvent.

class PCMMethod

Bases: Enum

Enum representing different Polarizable Continuum Model (PCM) methods.

Abbreviations:: IEF_PCM: Integral Equation Formalism Polarizable Continuum Model. C_PCM: Conductor-like Polarizable Continuum Model. SS_V_PE: Surface and Simulation of Volume Polarization for Electrostatics. COSMO: Conductor-like Screening Model.

COSMO = 'COSMO'

C_PCM = 'C-PCM'

IEF_PCM = 'IEF-PCM'

SS_V_PE = 'SS(V)PE'

class Solvent

Bases: Protocol

Protocol for solvent objects that indicate their solvent model type.

Provides a method to return the specific solvent type.

__init__(*args, **kwargs)

set_solvent(molecular_problem: PyscfKernelInterface) → PyscfKernelInterface

Set solvent properties for the given molecular problem.

This method adjusts the molecular_problem based on the provided molecular_configuration. The type of molecular_problem is preserved in the return value.

Parameters:: molecular_problem (PyscfKernelInterface) – The molecular problem instance.
Return type:: PyscfKernelInterface

class SolventCreator

Bases: object

Builder for all solvent model types.

static frame(potential_file: str | Path) → SolventFrameCreator

Narrow to a Polarizable Embedding (PE) solvent.

This model uses a classical representation of the solvent based on atom-centered multipoles and polarizabilities, allowing the solvent environment to respond to the solute’s electrostatic field.

Parameters:: potential_file (str | Path) – Path to the potential file.
Return type:: SolventFrameCreator

static pcm(dielectric_constant: float) → SolventPCMCreator

Narrow to a Polarizable Continuum Model (PCM) solvent.

This model describes the solvent as a uniform dielectric continuum characterized by its macroscopic dielectric constant.

Sets the dielectric constant of the solvent.

Typical values:

Water: ~78.4
Methanol: ~33.0
Benzene: ~2.3

Parameters:: dielectric_constant (float) – The dielectric constant of the solvent (> 1.0).
Return type:: SolventPCMCreator

class SolventFrame

Bases: Solvent

Class for storing and passing solvents used for embedding molecular configurations.

__init__(potential_file: Path | str) → None

Initialize an instance of the solvent class using a Polarizable Embedding potential file.

Note

BETA FEATURE — This feature is experimental and may change or be removed in future versions without notice.

Parameters:: potential_file (Path | str)
Return type:: None

set_solvent(molecular_problem: PyscfKernelInterface) → PyscfKernelInterface

Set solvent properties for the given molecular problem.

This method adjusts the molecular_problem based on the provided molecular_configuration. The type of molecular_problem is preserved in the return value.

Note

BETA FEATURE — This feature is experimental and may change or be removed in future versions without notice.

Parameters:: molecular_problem (PyscfKernelInterface) – The molecular problem instance.
Return type:: PyscfKernelInterface

class SolventFrameCreator

Bases: object

Builder for a frame-based (polarizable embedding) solvent.

__init__(potential_file: str | Path) → None

Initialize builder for SolventFrame.

The potential file defines the distributed multipoles and polarizabilities representing the solvent environment.

Parameters:: potential_file (str | Path) – Path to the potential file
Return type:: None

create() → SolventFrame

Create an instance of SolventFrame.

Return type:: SolventFrame

class SolventPCM

Bases: Solvent

Class for defining a Polarizable Continuum Model solvent.

__init__(dielectric_constant: float, method: PCMMethod | None = PCMMethod.IEF_PCM) → None

Initialize an instance of the solvent class.

Parameters:

dielectric_constant (float)
method (PCMMethod | None)

Return type:

None

set_solvent(molecular_problem: PyscfKernelInterface) → PyscfKernelInterface

Set solvent properties for the given molecular problem.

This method adjusts the molecular_problem based on the provided molecular_configuration. The type of molecular_problem is preserved in the return value.

Parameters:: molecular_problem (PyscfKernelInterface) – The molecular problem instance.
Return type:: PyscfKernelInterface

class SolventPCMCreator

Bases: object

Builder for a Polarizable Continuum Model (PCM) solvent.

__init__(dielectric_constant: float) → None

Initialize builder for SolventPCM.

Set dielectric constant of the solvent.

Typical values:

Water: ~78.4
Methanol: ~33.0
Benzene: ~2.3

Parameters:: dielectric_constant (float) – The dielectric constant of the solvent (> 1.0).
Raises:: ValueError – If the dielectric constant is < 1.0.
Return type:: None

create() → SolventPCM

Create an instance of SolventPCM.

Return type:: SolventPCM

with_method(method: Literal['IEF-PCM', 'C-PCM', 'SS(V)PE', 'COSMO'] | PCMMethod) → Self

Select PCM method to use.

Parameters:: method (Literal['IEF-PCM', 'C-PCM', 'SS(V)PE', 'COSMO'] | ~qrunch.chemistry.molecule.solvent.PCMMethod) – PCM method to use, either as a PCMMethod enum or a string literal (e.g., "IEF-PCM" or "COSMO").
Raises:: ValueError – If the given method is not a valid PCM formulation.
Return type:: Self

solvent_creator() → SolventCreator

Create a solvent model.

This is the intended starting point for creating any type of solvent. See https://qrunch.docs.kvantify.net/docs/explanations/builder_pattern.html for more information on using the builder pattern.

Return type:: SolventCreator