ase:jacapo:results
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ase:jacapo:results [2019/05/22 15:07] – 作成 kimi | ase:jacapo:results [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
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- | get_all_eigenvalues(self, | + | ====== Class methods to get results ====== |
+ | |||
+ | ===== Eigenvalues ===== | ||
+ | |||
+ | | ||
return all the eigenvalues at all the kpoints for a spin. | 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, | ||
+ | get_charge_density(self, | ||
+ | |||
+ | return x, | ||
+ | |||
+ | 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: | ||
+ | ChargeDensity: | ||
+ | |||
+ | < | ||
+ | get_ef = get_fermi_level(self) | ||
+ | get_fermi_level(self) | ||
+ | return Fermi level | ||
+ | |||
+ | get_effective_potential(self, | ||
+ | returns the realspace local effective potential for the spin. | ||
+ | the units of the potential are eV | ||
: | : | ||
+ | |||
+ | spin : integer | ||
+ | specify which spin you want, 0 or 1 | ||
+ | |||
+ | get_eigenvalues(self, | ||
+ | return the eigenvalues for a kpt and spin | ||
+ | |||
+ | : | ||
+ | |||
+ | kpt : integer | ||
+ | index of the IBZ kpoint | ||
spin : integer | spin : integer | ||
which spin the eigenvalues are for | which spin the eigenvalues are for | ||
+ | |||
+ | |||
+ | get_electronic_temperature = get_ft(self) | ||
+ | |||
+ | get_esp = get_electrostatic_potential(self, | ||
+ | |||
+ | get_electrostatic_potential(self, | ||
+ | get electrostatic potential | ||
+ | |||
+ | Netcdf documentation:: | ||
+ | |||
+ | double ElectrostaticPotential(number_of_spin, | ||
+ | hardgrid_dim3, | ||
+ | hardgrid_dim2, | ||
+ | hardgrid_dim1) ; | ||
+ | ElectrostaticPotential: | ||
+ | Description = " | ||
+ | unit = " | ||
+ | |||
+ | |||
+ | </ | ||
+ | |||
+ | ===== Exchange-correlation energy ===== | ||
+ | |||
+ | get_xc_energies(self, | ||
+ | |||
+ | Get energies for different functionals self-consistent and non-self-consistent. | ||
+ | |||
+ | ==== Parameters ==== | ||
+ | ^argument^type^notes^ | ||
+ | |functional |strings |some set of ' | ||
+ | |||
+ | This function returns the self-consistent energy and/or energies associated with various functionals. | ||
+ | The functionals are currently PZ, | ||
+ | ==== Examples ==== | ||
+ | get_xcenergies() #returns all the energies | ||
+ | get_xcenergies(' | ||
+ | get_xcenergies(' | ||
+ | |||
ase/jacapo/results.1558505275.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)