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Software:
octopus
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Versão:
octopus-4.1.2
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Data:
14/01/2014
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Ambiente:
Feynman
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Categoria:
DM e outras
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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
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Local:
/opt/sw/octopus
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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
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Licença:
Própria – http://www.msg.ameslab.gov/gamess/License_Agreement.html
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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