/usr/include/libbasis/overlap.h is in libpsi3-dev 3.4.0-6+b1.
This file is owned by root:root, with mode 0o644.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 | /*! \file
\ingroup BASIS
\brief Enter brief description of file here
*/
#ifndef _psi_src_lib_libbasis_overlap_h_
#define _psi_src_lib_libbasis_overlap_h_
#include <psitypes.h>
#include "basisset.h"
#include "shell.h"
#include "osrecur.h"
#include "gnorm.h"
namespace psi {
class OverlapEngine {
const BasisSet* bs1_;
const BasisSet* bs2_;
PSI_FLOAT* buffer_;
OI_OSRecursor overlap_recur_;
GaussianNormalization gnorm_;
void compute_pair_(const GaussianShell&, const GaussianShell&);
public:
OverlapEngine(const BasisSet*, const BasisSet*);
~OverlapEngine();
/// Compute overlap between 2 shells. Result is stored in buffer
void compute_shell_pair(int, int);
/// Return buffer which holds the result of compute_shell_pair()
PSI_FLOAT* buffer() const { return buffer_; };
/// Allocate and compute full overlap matrix
PSI_FLOAT** compute_full_matrix();
};
} // end of namespace psi
#endif
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