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8d016693e2
11.0
12.0
12.1
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14.0
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15.0
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Andrew Clemons
85fc134322
academic/elk: Fix SlackBuild permissions.
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il y a 2 ans | |
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| README | ecc2b5f00c academic/elk: Added (Linearized augmented-plane-wave Software). | il y a 2 ans |
| elk.SlackBuild | 85fc134322 academic/elk: Fix SlackBuild permissions. | il y a 2 ans |
| elk.info | ecc2b5f00c academic/elk: Added (Linearized augmented-plane-wave Software). | il y a 2 ans |
| slack-desc | ecc2b5f00c academic/elk: Added (Linearized augmented-plane-wave Software). | il y a 2 ans |
README
An all-electron full-potential linearised augmented-plane wave
(LAPW) code with many advanced features. Written originally at
Karl-Franzens-Universitat Graz as a milestone of the EXCITING EU
Research and Training Network, the code is designed to be as simple
as possible so that new developments in the field of density
functional theory (DFT) can be added quickly and reliably. The code
is freely available under the GNU General Public License.
The code is made to use OpenMP and only build with -fopenmp flag,
although the default building doesn't use additional optimization
flags to OpenMP.
However there is some building options available, that can be set
using the environment variables as following:
If you want to enable more optimizations to OpenMP set OMP_OPT=yes
You can also enable MPI, set MPI=yes and install openmpi or mpich.
It's also possible to use OMP_OPT=yes and MPI=yes together.
Optional dependence: libxc
To use libxc set LIBXC=yes, this requires libxc
(LAPW) code with many advanced features. Written originally at
Karl-Franzens-Universitat Graz as a milestone of the EXCITING EU
Research and Training Network, the code is designed to be as simple
as possible so that new developments in the field of density
functional theory (DFT) can be added quickly and reliably. The code
is freely available under the GNU General Public License.
The code is made to use OpenMP and only build with -fopenmp flag,
although the default building doesn't use additional optimization
flags to OpenMP.
However there is some building options available, that can be set
using the environment variables as following:
If you want to enable more optimizations to OpenMP set OMP_OPT=yes
You can also enable MPI, set MPI=yes and install openmpi or mpich.
It's also possible to use OMP_OPT=yes and MPI=yes together.
Optional dependence: libxc
To use libxc set LIBXC=yes, this requires libxc