libresponse_psi4/wrappers.h at master · berquist/libresponse_psi4 · GitHub

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#ifndef WRAPPERS_H_
#define WRAPPERS_H_

#include <armadillo>

#include "psi4/libmints/wavefunction.h"

using namespace psi;

void AO_dipole_length(arma::cube &M_AO,
                      const arma::vec &origin,
                      SharedWavefunction wfn,
                      Options &options);
void AO_quadrupole_length(arma::cube &M_AO,
                          const arma::vec &origin,
                          SharedWavefunction wfn,
                          Options &options);
void AO_multipole(arma::cube &M_AO,
                  const arma::uvec &order,
                  const arma::vec &origin,
                  SharedWavefunction wfn,
                  Options &options);
void AO_multipole(arma::cube &M_AO,
                  const arma::uvec &order,
                  const arma::vec &origin,
                  SharedWavefunction wfn,
                  Options &options);
void AO_dipole_velocity(arma::cube &D_AO, SharedWavefunction wfn, Options &options);
void AO_angular_momentum(arma::cube &L_AO,
                         const arma::vec &origin,
                         SharedWavefunction wfn,
                         Options &options);

#endif // WRAPPERS_H_