Scine::Sparrow::nddo::Parameters Struct Reference

Nddo method parameters. More...

#include <Parameters.h>

Collaboration diagram for Scine::Sparrow::nddo::Parameters:

Classes
struct	Atomic
struct	Diatomic
	Diatomic parameters. More...

Public Types
Member types {
Atomic parameters
using	DiatomicKey = std::pair< int, int >

Public Member Functions
Observers
Writes the parameters in JSON format to file
void	write (const std::string &filename) const

Static Public Member Functions
Static functions
Returns an ordered key to diatomic
static DiatomicKey	key (int Z1, int Z2)
	Read parameters from a JSON file.
static DiatomicKey	key (Utils::ElementType a, Utils::ElementType b)
	Read parameters from a JSON file.
static Parameters	read (const std::string &filename)
	Read parameters from a JSON file.

Public Attributes
Members
Map from atomic number to atomic parameters
std::unordered_map< int, Atomic >	atomic
	Map from two atomic numbers to diatomic parameters.
std::unordered_map < DiatomicKey, Diatomic, boost::hash< DiatomicKey > >	diatomic
	Map from two atomic numbers to diatomic parameters.

Detailed Description

Nddo method parameters.

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The documentation for this struct was generated from the following files:

• src/Sparrow/Sparrow/Implementations/Nddo/Parameters.h
• src/Sparrow/Sparrow/Implementations/Nddo/Parameters.cpp