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mp2wfn.h
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mp2wfn.h
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#ifndef MP2_H
#define MP2_H
#include "hamiltonian.h"
#include "psi4/libmints/mintshelper.h"
#include "psi4/libmints/molecule.h"
using namespace std;
namespace psi {
class MP2Wfn: public Wavefunction {
public:
MP2Wfn(shared_ptr<Wavefunction> reference, shared_ptr<Hamiltonian> H, Options &options);
virtual ~MP2Wfn();
double energy();
protected:
std::string wfn_; // wfn type (CCSD, CCSD_T, etc.)
int no_; // Number of active occupied MOs
int nv_; // Number of active virtual MOs
shared_ptr<Hamiltonian> H_; // integrals and Fock matrix
// Energy denominators
double ****D2_;
// First-order wave function
double ****t2_;
}; //
} // psi
#endif // MP2_H