/usr/include/libmints/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 42 43 44 45 | #ifndef _psi_src_lib_libmints_overlap_h_
#define _psi_src_lib_libmints_overlap_h_
/*!
\file libmints/overlap.h
\ingroup MINTS
*/
#include <libmints/ref.h>
#include <libmints/basisset.h>
#include <libmints/gshell.h>
#include <libmints/osrecur.h>
#include <libmints/onebody.h>
#include <libmints/integral.h>
namespace psi {
/// This class computes overlap integrals and soon overlap integral derivatives.
/// Use an IntegralFactory to create this object.
class OverlapInt : public OneBodyInt
{
/// Generic Obara Saika recursion object.
ObaraSaikaTwoCenterRecursion overlap_recur_;
/// Computes the overlap between a given shell pair.
void compute_pair(Ref<GaussianShell> & , Ref<GaussianShell> &);
void compute_pair_deriv1(Ref<GaussianShell> &, Ref<GaussianShell> &);
public:
/// Constructor, it assumes you are not computing derivatives by default
OverlapInt(IntegralFactory*, Ref<BasisSet> &, Ref<BasisSet> &, int deriv=0);
~OverlapInt();
/// Compute overlap between 2 shells. Result is stored in buffer.
void compute_shell(int, int);
void compute_shell_deriv1(int, int);
/// Does the method provide first derivatives?
bool has_deriv1() { return true; }
};
}
#endif
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