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