7 #include <boost/regex.hpp>
27 cout <<
"Got " << atomNumber <<
" " << basisName << endl;
43 bool ok = parser.
load(fileName);
45 cerr <<
"Could not load file " << fileName << endl;
46 throw logic_error(
"Could not read basis file");
49 m_nElectrons = int(m_atomType);
50 m_charge = int(m_atomType);
53 contracted.setCorePosition(m_position);
66 contracted.setCorePosition(m_position);
72 return m_contractedOrbitals;