data_entry.hpp File Reference

Common data structures (shells, entries, etc) More...

#include <array>
#include <vector>
#include <string>

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Classes
struct	mirp::gaussian_shell
	A shell of cartesian gaussian functions (double precision) More...
struct	mirp::gaussian_shell_str
	A shell of cartesian gaussian functions (strings) More...
struct	mirp::gaussian_single_str
	A single cartesian gaussian function. More...
struct	mirp::integral_single_data_entry
	Data for a single cartesian integral. More...
struct	mirp::integral_single_data
	Contents of a data file for a single cartesian integral. More...
struct	mirp::integral_data_entry
	Data for a single contracted integral. More...
struct	mirp::integral_data
	Contents of a data file for contracted integrals. More...

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...

Detailed Description

Common data structures (shells, entries, etc)