ref_integral.hpp File Reference

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

#include <mirp/typedefs.h>
#include <string>
#include <vector>

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Namespaces
	mirp

Functions
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<int N, typename Func >
long	mirp::integral_test_reference (const std::string &ref_filepath, Func cb)
	Tests a reference file for consistency. 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.