Commit 79f6f5c8 by Francois Gygi

1.54.5 candidate

git-svn-id: http://qboxcode.org/svn/qb/trunk@1089 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 7f7fb19e
......@@ -7,7 +7,14 @@ BOSampleStepper.C:Using run 0 modifies the wavefunctions. Need to set
wf_dyn=LOCKED to only compute energy without modif of wfs.
kpgen for non-rectangular cells yields non-symmetric kpoint sets.
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rel1_54_4 candidate
rel1_54_5
Added enthalpy in BOSampleStepper for use in cell optimization.
BasisMapping.C: fix bug of serial version: MLWF calc of dipole wrong.
Added randomize_r command
removed printing on stdout in rseed command
Changed number of iterations in SlaterDet::{ortho_align,align,riccati}
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rel1_54_4
Added randomize_v command to set velocities to a Maxwell-Boltzmann distribution
Modified CGIonicStepper: project forces on constraints
Modified BMDIonicStepper: rescale velocity rather than stop
......
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