Restricted Fock Op

Restricted Fock Operator Builder

This module builds the Fock operator given a restricted density. Under this assumption, the Fock operator is created by mapping each term in the electronic Hamiltonian to itself with the exception of the electron-electron repulsion. The electron-electron repulsion is mapped to 2J-K where J is the Coulomb operator for the electrons interacting with a density and K is the exchange operator for the same density.

N.b. Empty densities are treated as zero densities and this module will skip adding 2J-K if provided an empty density.

Please Cite

No citations

Property Types

The following is a list of property types that this module satisfies.

• simde::FockOperator<chemist::DecomposableDensity<chemist::Electron>>

Module Inputs

This section details the full list of inputs that the module accepts. Inputs that are not listed as optional must have their value set before the module can be run. Inputs can be set manually by calling the module’s change_input function or by passing arguments to a property type.

Quick Reference

The following table provides a quick summary of the inputs available to this module. The columns are:

• Key: The key used to retrieve the option,

• Default : The initial value, if one exists, and

• Description : A human readable description of what the option is used for.

Key	Default	Description
Density	N/A	N/A
Hamiltonian	N/A	N/A

Detailed Descriptions

The following subsections provide detailed descriptions of each input recognized by this module. The subsection headings are the name of the input. Within each subsection we list:

• Description : A human readable description of what the option is used for.

• Default Value : The initial value, if one exists.

• Optional? : Whether the value must be set inorder for the module to run.

• Opaque? : Does the value of the input influence memoization?.

• Domain Restrictions : Criteria a value must obey to be deemed valid.

Density

• Description : N/A

• Default Value : N/A

• Optional? : False

• Opaque? : True

• Domain Restrictions :

  • Type == chemist::DecomposableDensity<chemist::Electron>

Hamiltonian

• Description : N/A

• Default Value : N/A

• Optional? : False

• Opaque? : True

• Domain Restrictions :

  • Type == chemist::qm_operator::Hamiltonian

Module Results

This section tabulates the full list of results that the module returns. The columns respectively are:

• Key: What the result is called

• Type: The C++ type of the result

• Description: What the result is/how it was computed.

Note

A given property type will only return a subset of the available results. Additional results can be accessed by using other property types or by using the Module class’s advanced API.

Key	Type	Description
Fock operator	chemist::qm_operator::Fock	N/A

Submodules

The module defines no submodules.