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Multiresolution Adaptive Numerical Environment for Scientific Simulation
GNU General Public License v2.0
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MolDFT -- pseudopotentials -- program generating coeffs. is in CP2K #86

Open wsttiger opened 10 years ago

wsttiger commented 10 years ago

Fortran77

Not a lot of documentation :( http://sourceforge.net/p/cp2k/code/HEAD/tree/trunk/potentials/Goedecker/atom/

lratcliff commented 10 years ago

It looks like BigDFT also has some kind of tool for generating pseudopotentials, or at least there's a tutorial on the website: http://bigdft.org/Wiki/index.php?title=Fitting_pseudopotentials I haven't looked at it in any detail but it might be an alternative to CP2K's code.

From: wsttiger [notifications@github.com] Sent: Wednesday, August 27, 2014 7:36 AM To: m-a-d-n-e-s-s/madness Subject: [madness] MolDFT -- pseudopotentials -- program generating coeffs. is in CP2K (#86)

Fortran77

Not a lot of documentation :( http://sourceforge.net/p/cp2k/code/HEAD/tree/trunk/potentials/Goedecker/atom/

— Reply to this email directly or view it on GitHubhttps://github.com/m-a-d-n-e-s-s/madness/issues/86.