/usr/include/libmints/dipole.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 50 51 52 53 54 55 | #ifndef _psi_src_lib_libmints_dipole_h_
#define _psi_src_lib_libmints_dipole_h_
/*!
\file libmints/dipole.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 dipole integrals.
/*! Use an IntegralFactory to create this object. */
class DipoleInt : public OneBodyInt
{
//! Obara and Saika recursion object to be used.
ObaraSaikaTwoCenterRecursion overlap_recur_;
//! Computes the dipole between two gaussian shells.
void compute_pair(Ref<GaussianShell> &, Ref<GaussianShell> &);
//! Computes the dipole derivative between two gaussian shells.
void compute_pair_deriv1(Ref<GaussianShell> &, Ref<GaussianShell> &);
public:
//! Constructor. Do not call directly use an IntegralFactory.
DipoleInt(IntegralFactory*, Ref<BasisSet> &, Ref<BasisSet> &, int deriv=0);
//! Virtual destructor
virtual ~DipoleInt();
//! Compute dipole between two shells, result stored in buffer_.
void compute_shell(int, int);
//! Compute dipole derivative between two shells, result stored in buffer_.
void compute_shell_deriv1(int, int);
//! Compute all dipole integrals and store them in an array of matrices.
//! Order is [mu_x, mu_y, mu_].
void compute(RefSimpleMatrixArray& result);
//! Compute all dipole derivatives and store them in an array of matrices.
//! Order is [mu_x(Aix,Aiy,Aiz...An), mu_y..., mu_z...]
void compute_deriv1(RefSimpleMatrixArray& result);
/// Does the method provide first derivatives?
bool has_deriv1() { return true; }
};
}
#endif
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