Commit 51cbccb8 by Francois Gygi


git-svn-id: cba15fb0-1239-40c8-b417-11db7ca47a34
parent dda67b39
LineMinimizer.h: avoid getting blocked in bracketing mode
indefinitely when the accuracy of forces is insufficient.
Sample.h: replace ExtForceSet and ConstraintSet members by pointers.
RunCmd.h: updated help msg
LoadCmd.C: fix bug in reading a sample with atomset only. (unit_cell not set).
Add <cmd> </cmd> tags when echoing commands executed by qbox.
Add <eigenset> tag around <eigenvalues> for each kpoint and spin.
BOSampleStepper.C: Disabled wf extrapolation if nite>1 (unstable)
SlaterDet::gram use beta=0 in herk, for consistency (complex case).
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