scnc
/
qmcpack
mirror of https://github.com/QMCPACK/qmcpack.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Merge pull request #265 from ye-luo/fix-force-unit-test 

Use full precision in ForceCeperley::InitMatrix
This commit is contained in:
Mark Dewing 2017-06-15 08:06:18 -05:00 committed by GitHub
parent 3fc9456f9d 070588e261
commit d18821fd74
1 changed files with 3 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
src/QMCHamiltonians/ForceCeperley.h
View File

@ -31,9 +31,9 @@ struct ForceCeperley: public QMCHamiltonianBase, public ForceBase
double Rcut; // parameter: radial distance within which estimator is used
int m_exp; // parameter: exponent in polynomial fit
int N_basis; // parameter: size of polynomial basis set
Matrix<RealType> Sinv; // terms in fitting polynomial
Vector<RealType> h; // terms in fitting polynomial
Vector<RealType> c; // polynomial coefficients
Matrix<EstimatorRealType> Sinv; // terms in fitting polynomial
Vector<EstimatorRealType> h; // terms in fitting polynomial
Vector<EstimatorRealType> c; // polynomial coefficients
// container for short-range force estimator
ParticleSet::ParticlePos_t forces_ShortRange;