MPQC
3.0.0-alpha
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energy + gradient + hessian More...
#include <chemistry/molecule/findisp.h>
Public Member Functions | |
EGH (double e, const RefSCVector &g, const RefSymmSCMatrix &h) | |
double | energy () const |
const RefSCVector & | gradient () const |
const RefSymmSCMatrix & | hessian () const |
energy + gradient + hessian