Scine::Sparrow
5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Nddo method parameters. More...
#include <Parameters.h>
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 | |
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. | |
Nddo method parameters.