Changeset 95628a for molecuilder/src/datacreator.hpp

Timestamp:

Oct 30, 2008, 4:17:23 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

ab64f4

Parents:

f98e5a

git-author:

Frederik Heber <heber@…> (10/29/08 14:54:54)

git-committer:

Frederik Heber <heber@…> (10/30/08 16:17:23)

Message:

Implemented Frobenius norm calculation for class HessianMatrix

HessianMatrix::CreateDataDeltaFrobeniusOrderPerAtom() - New data creator that calculates the frobenius norm (with 1/N prefactor), to estimate the accuracy of the approximated HessianMatrix

File:

• molecuilder/src/datacreator.hpp (modified) (1 diff)

molecuilder/src/datacreator.hpp

@@ -28 +28 @@
 bool CreateDataHessianOrderPerAtom(class HessianMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum); 
 bool CreateDataDeltaHessianOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum); 
+bool CreateDataDeltaFrobeniusOrderPerAtom(class HessianMatrix &Hessian, class HessianMatrix &Fragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum); 
 bool CreateDataFragment(class MatrixContainer &ForceFragments, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum, void (*CreateForce)(class MatrixContainer &, int));
 bool CreateDataFragmentOrder(class MatrixContainer &Fragment, class KeySetsContainer &KeySet, char *dir, char *prefix, char *msg, char *datum, void (*CreateFragmentOrder)(class MatrixContainer &, class KeySetsContainer &, int));