Commit 843edafa by Francois Gygi

rel1_23_1


git-svn-id: http://qboxcode.org/svn/qb/trunk@334 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 92712fba
......@@ -7,16 +7,10 @@ preferrable to use a single-column context when nst is small to avoid
memory problems.
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rel1_23_0
Added SDA algorithm for atoms dynamics: Anderson acceleration of SD.
New implementation of NonLocalPotential::energy, recomputing anl array at
every call.
Modified IonicStepper to make ekin and temp virtual. Implemented only in
MDIonicStepper.
--------------------------------------------------------------------------------
rel1_22_0
BOSampleStepper.C: new implementation of Kerker-Anderson charge mixing.
new variables charge_mix_rcut and charge_mix_coeff introduced: determine
rel1_23_1
PSDAWavefunctionStepper.C: Reset default theta for negative curvature to 0.0.
AndersonMixer: added settable default theta value for negative curvature.
-------------------------------------------------------------------------------- rel1_23_0 Added SDA algorithm for atoms dynamics: Anderson acceleration of SD. New implementation of NonLocalPotential::energy, recomputing anl array at every call. Modified IonicStepper to make ekin and temp virtual. Implemented only in MDIonicStepper. -------------------------------------------------------------------------------- rel1_22_0 BOSampleStepper.C: new implementation of Kerker-Anderson charge mixing. new variables charge_mix_rcut and charge_mix_coeff introduced: determine
the Kerker cutoff and mixing coefficient parameters.
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rel1_21_0
......
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