28 #ifndef _chemistry_molecule_taylor_h 29 #define _chemistry_molecule_taylor_h 35 #include <chemistry/molecule/energy.h> 36 #include <chemistry/molecule/coor.h> 49 std::vector<std::vector<int> > force_constant_index_;
50 std::vector<double> force_constant_value_;
71 int gradient_implemented()
const;
72 int hessian_implemented()
const;
int value_implemented() const
Information about the availability of values, gradients, and hessians.
void compute()
Recompute at least the results that have compute true and are not already computed.
The RefSCVector class is a smart pointer to an SCVector specialization.
Definition: matrix.h:55
Serializes objects that derive from SavableState.
Definition: stateout.h:61
The MolecularEnergy abstract class inherits from the Function class.
Definition: energy.h:48
A template class that maintains references counts.
Definition: ref.h:332
void print(std::ostream &=ExEnv::out0()) const
Print information about the object.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
The RefSCDimension class is a smart pointer to an SCDimension specialization.
Definition: dim.h:156
Restores objects that derive from SavableState.
Definition: statein.h:70
static std::ostream & out0()
Return an ostream that writes from node 0.