diff --git a/src/notes b/src/notes index ff8e01d..bc97793 100644 --- a/src/notes +++ b/src/notes @@ -1,4 +1,8 @@ -------------------------------------------------------------------------------- +Functions such as Context::dbcast_send take int arguments that are not const. +This precludes invoking dbcast_send with an argument declared const int. +Must modify all Context members to have const int arguments. + XMLGFPreprocessor uses Allgather to send xmlcontent to all tasks, which is unnecessary since the parser is only created on task 0 (for now) @@ -6,6 +10,17 @@ gfdata matrix used in XMLGFPreprocessor uses a single-row context. May be preferrable to use a single-column context when nst is small to avoid memory problems. +Include current energy e0 in arguments of IonicStepper::compute_rp, in +addition to forces f0. Use e0 to backtrack when energy rises in the SDA alg. + +-------------------------------------------------------------------------------- +rel1_26_0 +Species.C: changed spline BC for local potential. +SlaterDet.C: randomize: return if basis size is zero. +Implementation of a new logic in all IonicStepper classes. +Implementation of the move command. +Implementation of constraints. +Implementation of distance, angle and torsion measurement commands. -------------------------------------------------------------------------------- rel1_25_0 implementation of netcharge. diff --git a/src/species.xsd b/src/species.xsd deleted file mode 100644 index 16a63f8..0000000 --- a/src/species.xsd +++ /dev/null @@ -1,73 +0,0 @@ - - - - - $Id: species.xsd,v 1.3 2004-08-11 17:56:24 fgygi Exp $ - Qbox atomic species specification schema. - Francois Gygi, Lawrence Livermore National Laboratory. - Copyright (c) 2003-2004 The Regents of the University of California. - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -