Commit f2715125 by Francois Gygi

rel1_52_1


git-svn-id: http://qboxcode.org/svn/qb/trunk@791 cba15fb0-1239-40c8-b417-11db7ca47a34
parent ececd86f
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rel1_52_1
SlaterDet::gram use beta=0 in herk, for consistency (complex case).
(does not affect results since Matrix ctor clears data).
SlaterDet: removed constraint on Im(c(G=0)) for complex case.
Note: this fixes a bug introduced in 1.51.1 which incorrectly set Im=0 for k!=0.
This fixes bug 2010-04-04T01:14:19Z
Matrix.C: parameters alpha and beta of pzherk and zherk must be double*
Moved files uuid.[Ch] to uuid_str.[Ch] to avoid name conflicts with uuid/uuid.h
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rel1_52_0
Added the rescale_v command (RescaleVCmd.h) to rescale all velocities.
Implemented the Bussi-Donadio-Parrinello thermostat.
......@@ -6,10 +15,14 @@ Added files sampling.C sampling.h
Modified IonicStepper.h to add ekin_stepper member
BOSampleStepper.C: <econst> includes stepper kinetic energy when using BDP.
FourierTransform.C: included some OpenMP pragmas
Known bug: 2010-04-04T01:14:19Z
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rel1_51_1
Fixed bug 2010-04-04T01:14:19Z
Attempt to fix bug 2010-04-04T01:14:19Z
Small imaginary part in c(G=0), initialization in SlaterDet::resize.
Incorrect fix of 2010-04-04T01:14:19Z causes incorrect results in k!=0 wfs
Later corrected in 1.52.1
Known bug: 2010-04-04T01:14:19Z
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rel1_51_0
Added external forces: atomic, pair or global.
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