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Diffstat (limited to 'sci-physics/atompaw/metadata.xml')
| -rw-r--r-- | sci-physics/atompaw/metadata.xml | 36 |
1 files changed, 18 insertions, 18 deletions
diff --git a/sci-physics/atompaw/metadata.xml b/sci-physics/atompaw/metadata.xml index e54afd060..d78d9cd39 100644 --- a/sci-physics/atompaw/metadata.xml +++ b/sci-physics/atompaw/metadata.xml @@ -13,31 +13,31 @@ <name>Honza Macháček</name> </maintainer> <longdescription lang="en"> - An utility for Projectors Augmented Waves dataset generation. +An utility for Projectors Augmented Waves dataset generation. - PAW calculations require, for each atomic species, a set of basis (partial-waves) and - projectors functions plus some additional atomic data stored in a PAW dataset. A PAW - dataset has to be generated in order to reproduce atomic behavior as accurately as possible - while requiring minimal CPU and memory resources in executing the DFT code for the - crystal simulations. These two constraints are conflicting. +PAW calculations require, for each atomic species, a set of basis (partial-waves) and +projectors functions plus some additional atomic data stored in a PAW dataset. A PAW +dataset has to be generated in order to reproduce atomic behavior as accurately as possible +while requiring minimal CPU and memory resources in executing the DFT code for the +crystal simulations. These two constraints are conflicting. - The code, originally written by N. A. W. Holzwarth, A. R. Tackett, and G. E. Matthews, - is described in the publication A Projector Augmented Wave (PAW) code for electronic - structure calculations, Part I: atompaw for generating atom-centered functions, Computer - Physics Communications 135 329-347 (2001). With the help of several collaborators - at Wake Forest University as well as several international collaborators, the code - has been continually updated and adapted for use with various electronic structure codes - including abinit, quantum-espresso, socorro, and pwpaw. - </longdescription> +The code, originally written by N. A. W. Holzwarth, A. R. Tackett, and G. E. Matthews, +is described in the publication A Projector Augmented Wave (PAW) code for electronic +structure calculations, Part I: atompaw for generating atom-centered functions, Computer +Physics Communications 135 329-347 (2001). With the help of several collaborators +at Wake Forest University as well as several international collaborators, the code +has been continually updated and adapted for use with various electronic structure codes +including abinit, quantum-espresso, socorro, and pwpaw. +</longdescription> <upstream> <doc>http://users.wfu.edu/natalie/papers/pwpaw/man.html</doc> </upstream> <use> <flag name="libxc">Enable support for libxc, an exchange-correlation potentials library</flag> <flag name="longplot"> - Patch the sources to plot functions all over the space considered, - not just up to the matching radius plus 50 grid points. May be useless - or even harmful. - </flag> +Patch the sources to plot functions all over the space considered, +not just up to the matching radius plus 50 grid points. May be useless +or even harmful. +</flag> </use> </pkgmetadata> |