read_construct_basis.cpp File Reference

Construction of a basis from coordinates and a basis set file. More...

#include "mirp_bin/reffile_io.hpp"
#include "mirp_bin/test_common.hpp"
#include <fstream>
#include <sstream>
#include <stdexcept>
#include <map>

Include dependency graph for read_construct_basis.cpp:

Namespaces
	mirp

Functions
std::vector< gaussian_shell >	mirp::read_construct_basis (const std::string &xyzfile, const std::string &basfile)
	Creates a basis from an XYZ file and a basis set file. More...

Variables
const double	ang_to_bohr = 1.0/0.52917721067

Detailed Description

Construction of a basis from coordinates and a basis set file.

Variable Documentation

ang_to_bohr

const double ang_to_bohr = 1.0/0.52917721067

Factor for converting Angstrom to Bohr

Source: NIST 2014 CODATA recommended values

xyz

std::array<double, 3> xyz

Coordinates of the atom.

Z

int Z

Atomic Z number.