Commit 39bc1e46 by Francois Gygi

rel1_53_0


git-svn-id: http://qboxcode.org/svn/qb/trunk@904 cba15fb0-1239-40c8-b417-11db7ca47a34
parent f4fb1663
......@@ -3,6 +3,20 @@ 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.
--------------------------------------------------------------------------------
Issues:
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.
--------------------------------------------------------------------------------
rel1_53_0
RseedCmd.h: rseed command to initialize random number generator
BOSampleStepper.C: reintroduced wf extrapolation when nite>1 (leads to
much improved energy conservation in liquid Si)
Matrix.[Ch]: added IntegerMatrix, permutations
ComputeMLWF.C: test if not at Gamma point
StructureFactor.C, SampleWriter.C: added <cstring> for memset
XCPotential.h: moved header dependencies to XCPotential.C
--------------------------------------------------------------------------------
rel1_52_4
Introduced a USE_UUID macro in qb.C, uuid_str.[Ch] (some platforms have no
uuid library)
......
......@@ -20,5 +20,5 @@
#include "release.h"
std::string release(void)
{
return std::string("1.52.4");
return std::string("1.53.0");
}
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