/usr/include/libmints/quadrupole.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 | #ifndef _psi_src_lib_libmints_quadrupole_h_
#define _psi_src_lib_libmints_quadrupole_h_
/*!
\file libmints/quadrupole.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 {
/// Computes quadrupole integrals. At last check this may not be working.
/// Use an IntegralFactory to create this object.
class QuadrupoleInt : public OneBodyInt
{
ObaraSaikaTwoCenterRecursion overlap_recur_;
void compute_pair(Ref<GaussianShell> &, Ref<GaussianShell> &);
public:
QuadrupoleInt(IntegralFactory*, Ref<BasisSet> &, Ref<BasisSet> &);
virtual ~QuadrupoleInt();
void compute_shell(int, int);
/// Computes all quadrupole integrals (Qxx, Qxy, Qxz, Qyy, Qyz, Qzz) result must be an array of enough
/// size to contain it.
void compute(RefMatrixArray& result);
void compute(RefSimpleMatrixArray& result);
virtual void spherical_transform(Ref<GaussianShell> & , Ref<GaussianShell> &);
};
}
#endif
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