src/QMCWaveFunctions/lcao/CuspCorrection.cpp
// Evaluate constraints. Equations 9-13 in the paper.
Evaluate constraints. Equations 9-13 in the paper.
Evaluate constraints . Equations 9 - 13 in the paper .
void evalX(RealType valRc,
           GradType gradRc,
           ValueType lapRc,
           RealType Rc,
           RealType Z,
           RealType C,
           RealType valAtZero,
           RealType eta0,
           TinyVector<ValueType, 5>& X)
{
  X[0] = std::log(std::abs(valRc - C));
  X[1] = gradRc[0] / (valRc - C);
  X[2] = (lapRc - 2.0 * gradRc[0] / Rc) / (valRc - C);
  X[3] = -Z * (valAtZero + eta0) / (valAtZero - C);
  X[4] = std::log(std::abs(valAtZero - C));
}
void evalX ( RealType valRc , GradType gradRc , ValueType lapRc , RealType Rc , RealType Z , RealType C , RealType valAtZero , RealType eta0 , TinyVector < ValueType , 5 > & X ) { X [ 0 ] = std :: log ( std :: abs ( valRc - C ) ) ; X [ 1 ] = gradRc [ 0 ] / ( valRc - C ) ; X [ 2 ] = ( lapRc - 2.0 * gradRc [ 0 ] / Rc ) / ( valRc - C ) ; X [ 3 ] = - Z * ( valAtZero + eta0 ) / ( valAtZero - C ) ; X [ 4 ] = std :: log ( std :: abs ( valAtZero - C ) ) ; }
Evaluate constraints.
Evaluate constraints .