/usr/include/libmints/kinetic.h is in libpsi3-dev 3.4.0-6.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 46 47 48 | #ifndef _psi_src_lib_libmints_kinetic_h_
#define _psi_src_lib_libmints_kinetic_h_
/*!
\file libmints/kinetic.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 kinetic integrals.
//! Use an IntegralFactory to create this object.
class KineticInt : public OneBodyInt
{
//! Obara and Saika recursion object to be used.
ObaraSaikaTwoCenterRecursion overlap_recur_;
//! Computes the kinetic integral between two gaussian shells.
void compute_pair(Ref<GaussianShell> &, Ref<GaussianShell> &);
//! Computes the kinetic derivatve between two gaussian shells.
void compute_pair_deriv1(Ref<GaussianShell> &, Ref<GaussianShell> &);
public:
//! Constructor. Do not call directly, use an IntegralFactory.
KineticInt(IntegralFactory*, Ref<BasisSet> &, Ref<BasisSet> &, int deriv=0);
//! Virtual destructor.
virtual ~KineticInt();
//! Compute kinetic integral between two shells, result stored in buffer_.
void compute_shell(int, int);
//! Compute kinetic derivative between two shells, result stored in buffer_.
void compute_shell_deriv1(int, int);
/// Does the method provide first derivatives?
bool has_deriv1() { return true; }
};
}
#endif
|