Psi4
Namespaces | Functions
fd_1_0.cc File Reference

fd_1_0(): compute gradient using energies and finite-differences More...

#include "findif.h"
#include "psi4/libmints/writer_file_prefix.h"
#include "psi4/liboptions/liboptions_python.h"
#include "psi4/libmints/molecule.h"
#include "psi4/libmints/writer.h"
#include "psi4/libmints/factory.h"
#include "psi4/libmints/cdsalclist.h"
#include "psi4/libpsi4util/PsiOutStream.h"
#include "psi4/pybind11.h"

Namespaces

 psi
 This is all defined in python.cc initialize.
 
 psi::findif
 

Functions

SharedMatrix psi::findif::fd_1_0 (std::shared_ptr< Molecule >, Options &, const py::list &)
 

Detailed Description

fd_1_0(): compute gradient using energies and finite-differences