ref_integral.cpp File Reference

Functions related to four-center integral reference files. More...

#include "mirp_bin/ref_integral.hpp"
#include "mirp_bin/reffile_io.hpp"
#include "mirp_bin/test_common.hpp"
#include "mirp_bin/callback_helper.hpp"
#include <mirp/pragma.h>
#include <mirp/shell.h>
#include <fstream>
#include <algorithm>

Include dependency graph for ref_integral.cpp:

Namespaces
	mirp

Functions
template<int N, typename Func >
long	mirp::integral_test_reference (const std::string &ref_filepath, Func cb)
	Tests a reference file for consistency. More...
void	mirp::integral4_create_reference (const std::string &xyz_filepath, const std::string &basis_filepath, const std::string &output_filepath, const std::string &header, const std::vector< std::vector< int >> &amlist, cb_integral4_exact cb)
	Creates a file with exact double reference values of contracted integrals. More...
template long	mirp::integral_test_reference< 4, cb_integral4_exact > (const std::string &, cb_integral4_exact)

Detailed Description

Functions related to four-center integral reference files.