/usr/include/libmints/potential.h is in libpsi3-dev 3.4.0-6+b1.
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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 46 47 48 49 | #ifndef _psi_src_lib_libmints_potential_h_
#define _psi_src_lib_libmints_potential_h_
/*!
\file libmints/potential.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 potential integrals.
/// Use an IntegralFactory to create this object.
class PotentialInt : public OneBodyInt
{
/// Recursion object that does the heavy lifting.
ObaraSaikaTwoCenterVIRecursion potential_recur_;
/// Recursion object that does the heavy lifting.
ObaraSaikaTwoCenterVIDerivRecursion potential_deriv_recur_;
/// Computes integrals between two shell objects.
void compute_pair(Ref<GaussianShell> &, Ref<GaussianShell> &);
/// Computes integrals between two shell objects.
void compute_pair_deriv1(Ref<GaussianShell> &, Ref<GaussianShell> &);
public:
/// Constructor
PotentialInt(IntegralFactory*, Ref<BasisSet> &, Ref<BasisSet> &, int deriv=0);
~PotentialInt();
/// Computes integrals between two shells.
void compute_shell(int, int);
/// Computes integrals between two shells.
void compute_shell_deriv1(int, int);
/// Does the method provide first derivatives?
bool has_deriv1() { return true; }
};
}
#endif
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