Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::nddo::Parameters Struct Reference

Nddo method parameters. More...

#include <Parameters.h>

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

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, Atomicatomic
 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.


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