Revision 1057 - (view) (annotate) - [select for diffs]
Modified Tue Feb 17 19:23:44 2004 UTC (21 years, 2 months ago) by tim
File length: 3780 byte(s)
Diff to previous 1046 , to selected 1011

adding function shakeF in order to remove the constraint force along bond direction

single version of energy minimization is working.

Revision 1035 - (view) (annotate) - [select for diffs]
Modified Fri Feb 6 21:37:59 2004 UTC (21 years, 2 months ago) by tim
File length: 3775 byte(s)
Diff to previous 1031 , to selected 1011

Single version of energy minimization for argon is working, need to add constraint

Add some lines into global.cpp to make it work with energy minimization

Revision 1023 - (view) (annotate) - [select for diffs]
Modified Wed Feb 4 22:26:00 2004 UTC (21 years, 2 months ago) by tim
File length: 3751 byte(s)
Diff to previous 1015 , to selected 1011

Fix a bunch of bugs   :-)
Single version of conjugate gradient with golden search linesearch pass a couple of
functions test. Brent's  algorithm is still broken

NLModel0, NLModel1 pass uit test

Revision 1011 - (view) (annotate) - [selected]
Added Tue Feb 3 20:47:10 2004 UTC (21 years, 3 months ago) by tim
File length: 2955 byte(s)

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