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qbox-public
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b70c6d73
Commit
b70c6d73
authored
Mar 28, 2012
by
Francois Gygi
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rel1_54_6
git-svn-id:
http://qboxcode.org/svn/qb/trunk@1093
cba15fb0-1239-40c8-b417-11db7ca47a34
parent
cf097bdc
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b70c6d73
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@@ -7,6 +7,9 @@ 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_6
Added USE_DFFTW macro for platforms providing the dfftw.h header only
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rel1_54_5
Added enthalpy in BOSampleStepper for use in cell optimization.
BasisMapping.C: fix bug of serial version: MLWF calc of dipole wrong.
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