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Octopus

    • Software:

      octopus

    • Versão:

      octopus-4.1.2

    • Data:

      14/01/2014

    • Ambiente:

      Feynman

    • Categoria:

      DM e outras

    • Descrição:

      Octopus does many things in many different ways. This is a summary of what are the features that are currently implemented (some of them are only available in the development version).

      Theory:Density Functional Theory for ground-state calculations, LDA, GGA, Meta-GGA, OEP functionals available through libxc andt ime-dependent DFT for response

      Systems Works in 1, 2, and 3, and 4 dimensions. Periodic boundary conditions in 1, 2, or 3 directions (only for ground-state calculations)

      Linear Response: Through time-propagation, Static polarizabilities, Absorption spectra (singlet, triplet), Mark Casida’s formulation of response, Electronic excitations, Sternheimer (frequency-dependent) linear-response formalism, Static and dynamic electric polarizabilities (including resonant response), Static and dynamic electric first hyperpolarizabilities (including resonant response), Static magnetic susceptibilities and Vibrational modes.

      Non-linear response – Dynamics: Ehrenfest dynamics for the nuclei, Real-time TDDFT propagation, Emission spectra, harmonic generation, Optimal control theory and Car-Parrinello Molecular Dynamics.

      Technical Norm-conserving pseudopotentials (most commonly used formats), Real-space grid discretization (no basis sets), Curvilinear coordinates, Parallelization in domains and in states and Runs both in single- and double-precision
      .

    • Local:

      /opt/sw/octopus

    • Utilização:


#!/bin/bash
#PBS -m abe
#PBS -M teste@ifi.unicamp.br
#PBS -q par32
#PBS -l nodes=4:ppn=8
#PBS -e s.err
#PBS -o s.out

cd $PBS_O_WORKDIR

mpiexec_mpt  -np 32 /opt/sw/octopus/bin/octopus_mpi

  • Licença:

    Própria – http://www.msg.ameslab.gov/gamess/License_Agreement.html

  • Compilação:

    Foi necessário instalar diversas bibliotecas específicas para o octopus:

    
    libxc
    
    http://www.tddft.org/programs/octopus/wiki/index.php/Libxc_2.0.0
    
    ./configure CC=mpicc FC=mpif90 
    --prefix=/opt/sw/octopus/libs/libxc/ --disable-shared
    make
    make install
    
    blas
    
    http://www.netlib.org/blas/blas.tgz
    Arquivo make.in
    
    FORTRAN = mpif90
    OPTS = -O3
    DRVOPTS = $(OPTS)
    NOOPT =
    LOADER = mpif90
    LOADOPTS =
    
    make
    cp blas_LINUX.a /opt/sw/octopus/libs/blas/lib/libblas.a
    
      
    gsl
    
    ftp://ftp.gnu.org/gnu/gsl/gsl-1.12.tar.gz
    ./configure --prefix=/opt/sw/octopus/libs/gsl
     --disable-shared --enable-static
    make
    make install
    
    lapack
    
    http://www.netlib.org/lapack/lapack.tgz
    cp make.inc.example make.inc
    
    Arquivo make.inc
    
    FORTRAN = mpif90
    OPTS = -O2
    DRVOPTS = $(OPTS)
    NOOPT = -O0
    LOADER = mpif90
    LOADOPTS =
    TIMER = EXT_ETIME
    
    make lib
    cp liblapack.a /opt/sw/octopus/libs/lapack/lib
    
    octopus
    
    ./configure --prefix=/opt/sw/octopus 
    CC=mpicc FC=mpif90 
    --enable-mpi 
    --with-libxc-prefix=/opt/sw/octopus/libs/libxc
     --with-libxc-include=/opt/sw/octopus/libs/libxc/include/ 
    --with-blas=/opt/sw/octopus/libs/blas/lib/libblas.a 
    --with-lapack=/opt/sw/octopus/libs/lapack/lib/liblapack.a
     --with-gsl-prefix=/opt/sw/octopus/libs/gsl 
    --with-gsl-exec-prefix=/opt/sw/octopus/libs/gsl/ 
    --enable-utils 
    --enable-openmp
    
    make
    make install