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里程碑: ver0.3.0

  • MPI parallelization with OpneMPI or IntelMPI. Thus, MolDS is hybrid(openMP/MPI) parallelized. (Unfortunately, some modules are not tuned well)
  • Many tunings which improves speed.
  • ZINDO/S paremeters for sulpher are changed to identical ones with ORCA2.8
  • Mulliken population in excited states
  • Unpaired electron population
  • Geometry optimization (GEDIIS)
  • Using CBLAS and LAPACKE
  • Showing backtrace for errors
  • Binary name is changed to "molds" from "MolDS.out"
  • Release notes (This document)
  • Bug fix and etc.
狀態: Closed at 2013-12-20
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