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
arguments | type | notes |
---|---|---|
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)