SST Lab Dokuwiki Header header picture

ユーザ用ツール

サイト用ツール


ase:jacapo:results

文書の過去の版を表示しています。


Class methods to get results

Eigenvalues

get_all_eigenvalues(self, spin=0)

return all the eigenvalues at all the kpoints for a spin.

Parameters

argumentstypenotes
spin integer which spin the eigenvalues are for

Charge density

get_cd = get_charge_density(self, spin=0)
get_charge_density(self, spin=0)

return x,y,z,charge density data

x,y,z are grids sampling the unit cell

cd is the charge density data

netcdf documentation

ChargeDensity(number_of_spin,
              hardgrid_dim3,
              hardgrid_dim2,
              hardgrid_dim1)
ChargeDensity:Description = "realspace charge density" ;
ChargeDensity:unit = "-e/A^3" ;
ase/jacapo/results.1558512218.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)

Donate Powered by PHP Valid HTML5 Valid CSS Driven by DokuWiki