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[Licence| Download | New Version Template] aefm_v1_0.tar.gz(2076 Kbytes)
Manuscript Title: JuNoLo - Jülich Non Local code for parallel post-processing evaluation of vdW-DF correlation energy
Authors: Predrag Lazic, Nicolae Atodiresei, Mojtaba Alaei, Vasile Caciuc, Stefan Blügel, Radovan Brako
Program title: JuNoLo
Catalogue identifier: AEFM_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 181(2010)371
Programming language: Fortran 90.
Computer: any architecture with a Fortran 90 compiler.
Operating system: Linux, AIX.
Has the code been vectorised or parallelized?: Yes, from 1 to 65536 processors may be used.
RAM: depends strongly on the problem's size. bytes
Keywords: Electronic structure, Density functional theory, Van der Waals interaction, nonlocal correlation.
PACS: 71.15.-m, 71.15.Mb, 71.45.Gm.
Classification: 7.3.

External routines:
  • FFTW (http://www. tw.org/)
  • MPI (http://www.mcs.anl.gov/research/projects/mpich2/ or http://www.lam-mpi.org/ )\

Nature of problem:
Obtaining the value of the nonlocal vdW-DF energy based on the charge density distribution obtained from some Density Functional Theory code.

Solution method:
Numerical calculation of the double sum is implemented in a parallel F90 code. Calculation of this sum yields the required nonlocal vdW-DF energy.

Unusual features:
Binds to virtually any DFT program.

Additional comments:
Excellent parallelization features.

Running time:
Depends strongly on the size of the problem and the number of CPUs used.