info:dacapo
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| 両方とも前のリビジョン前のリビジョン次のリビジョン | 前のリビジョン次のリビジョン両方とも次のリビジョン | ||
| info:dacapo [2018/04/30 10:49] – kimi | info:dacapo [2018/04/30 11:06] – [get_ados] kimi | ||
|---|---|---|---|
| 行 136: | 行 136: | ||
| dacapo.run processes. This is used for NEBs parallelized over images. | dacapo.run processes. This is used for NEBs parallelized over images. | ||
| ==== get_ados ==== | ==== get_ados ==== | ||
| + | <code python> | ||
| get_ados(self, | get_ados(self, | ||
| + | </ | ||
| attempt at maintaining backward compatibility with get_ados | attempt at maintaining backward compatibility with get_ados | ||
| returning data | returning data | ||
| 行 143: | 行 145: | ||
| and calc.get_ados(atoms=[], | and calc.get_ados(atoms=[], | ||
| + | |||
| + | ==== get_ados_data ==== | ||
| + | |||
| + | |||
| get_ados_data(self, | get_ados_data(self, | ||
| get atom projected data | get atom projected data | ||
| 行 167: | 行 173: | ||
| returns (egrid, ados) | returns (egrid, ados) | ||
| egrid has the fermi level at 0 eV | egrid has the fermi level at 0 eV | ||
| + | ==== get_all_eigenvalues ==== | ||
| get_all_eigenvalues(self, | get_all_eigenvalues(self, | ||
| return all the eigenvalues at all the kpoints for a spin. | return all the eigenvalues at all the kpoints for a spin. | ||
| 行 174: | 行 181: | ||
| spin : integer | spin : integer | ||
| which spin the eigenvalues are for | which spin the eigenvalues are for | ||
| + | ==== get_ascii_debug ==== | ||
| get_ascii_debug(self) | get_ascii_debug(self) | ||
| Return the debug settings in Dacapo | Return the debug settings in Dacapo | ||
| + | ==== get_atoms ==== | ||
| get_atoms(self) | get_atoms(self) | ||
| return the atoms attached to a calculator() | return the atoms attached to a calculator() | ||
| + | ==== get_bz_k_points ==== | ||
| get_bz_k_points(self) | get_bz_k_points(self) | ||
| return list of kpoints in the Brillouin zone | return list of kpoints in the Brillouin zone | ||
| + | ==== get_calculate_stress ==== | ||
| get_calculate_stress(self) | get_calculate_stress(self) | ||
| return whether stress is calculated or not | return whether stress is calculated or not | ||
| + | ==== get_cd ==== | ||
| get_cd = get_charge_density(self, | get_cd = get_charge_density(self, | ||
| + | ==== get_charge_density ==== | ||
| get_charge_density(self, | get_charge_density(self, | ||
| return x, | return x, | ||
| 行 197: | 行 210: | ||
| ChargeDensity: | ChargeDensity: | ||
| ChargeDensity: | ChargeDensity: | ||
| + | === get_charge_mixing ==== | ||
| get_charge_mixing(self) | get_charge_mixing(self) | ||
| return charge mixing parameters | return charge mixing parameters | ||
| + | ==== get_convergence ==== | ||
| get_convergence(self) | get_convergence(self) | ||
| return convergence settings for Dacapo | return convergence settings for Dacapo | ||
| + | ==== get_debug ==== | ||
| get_debug(self) | get_debug(self) | ||
| Return the python logging level | Return the python logging level | ||
| + | ==== get_decoupling ==== | ||
| get_decoupling(self) | get_decoupling(self) | ||
| return the electrostatic decoupling parameters | return the electrostatic decoupling parameters | ||
| + | ==== get_dipole ==== | ||
| get_dipole(self) | get_dipole(self) | ||
| return dictionary of parameters if the DipoleCorrection was used | return dictionary of parameters if the DipoleCorrection was used | ||
| + | ==== get_dipole_moment ==== | ||
| get_dipole_moment(self, | get_dipole_moment(self, | ||
| return dipole moment of unit cell | return dipole moment of unit cell | ||
| 行 241: | 行 260: | ||
| minimization algorithms | minimization algorithms | ||
| get_electronic_temperature = get_ft(self) | get_electronic_temperature = get_ft(self) | ||
| + | ==== get_electrostatic_potential ==== | ||
| get_electrostatic_potential(self, | get_electrostatic_potential(self, | ||
| get electrostatic potential | get electrostatic potential | ||
info/dacapo.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1