nwchem : MP2 Gradient
Driver module for computing energies with QCEngine.
This class relies on _run_impl to actually implement run_.
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Property Types
The following is a list of property types that this module satisfies.
simde::Derivative<simde::TotalEnergy, chemist::PointSet<double>, std::vector<double, std::allocator<double>>>
simde::TotalEnergy
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, andDescription
: A human readable description of what the option is used for.
Key |
Default |
Description |
---|---|---|
Arg 1 |
N/A |
N/A |
basis set |
N/A |
Name of AO basis set |
Chemical System |
N/A |
The chemical system |
method |
Pybind11 Object |
Level of theory |
program |
Pybind11 Object |
Friend to call |
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.
Arg 1
Description : N/A
Default Value : N/A
Optional? : False
Opaque? : True
Domain Restrictions :
Type == chemist::PointSet<double>
basis set
Description : Name of AO basis set
Default Value : N/A
Optional? : False
Opaque? : True
Domain Restrictions :
Type == pluginplay::python::PythonWrapper
Chemical System
Description : The chemical system
Default Value : N/A
Optional? : False
Opaque? : True
Domain Restrictions :
Type == chemist::ChemicalSystem
method
Description : Level of theory
Default Value : Pybind11 Object
Optional? : False
Opaque? : True
Domain Restrictions :
Type == pluginplay::python::PythonWrapper
program
Description : Friend to call
Default Value : Pybind11 Object
Optional? : False
Opaque? : True
Domain Restrictions :
Type == pluginplay::python::PythonWrapper
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 |
---|---|---|
Derivative |
std::vector<double, std::allocator<double>> |
N/A |
Energy |
double |
The computed energy |
Submodules
The module defines no submodules.