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"Writing energy and force tables to file for potential "
Useful combination of include files which define Sin, Sout and Serr and the use of IO streams general...
#define forAll(list, i)
Loop across all elements in list.
List< Pair< scalar > > energyTable() const
Ostream & endl(Ostream &os)
Add newline and flush stream.
List< Pair< scalar > > forceTable() const
const double e
Elementary charge.
A 1D array of objects of type <T>, where the size of the vector is known and used for subscript bound...
An Ostream is an abstract base class for all output systems (streams, files, token lists,...
bool good() const
Return true if next operation might succeed.
bool writeEnergyAndForceTables(Ostream &os) const