info:dacapo
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| info:dacapo [2018/04/30 11:06] – [get_ados] kimi | info:dacapo [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
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| 行 273: | 行 273: | ||
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| unit = " | unit = " | ||
| + | ==== get_ensemble_coefficients ==== | ||
| get_ensemble_coefficients(self) | get_ensemble_coefficients(self) | ||
| returns exchange correlation ensemble coefficients | returns exchange correlation ensemble coefficients | ||
| + | ==== get_esp ==== | ||
| get_esp = get_electrostatic_potential(self, | get_esp = get_electrostatic_potential(self, | ||
| get_external_dipole(self) | get_external_dipole(self) | ||
| return the External dipole settings | return the External dipole settings | ||
| + | ==== get_extpot ==== | ||
| get_extpot(self) | get_extpot(self) | ||
| return the external potential set in teh calculator | return the external potential set in teh calculator | ||
| + | ==== get_extracharge ==== | ||
| get_extracharge(self) | get_extracharge(self) | ||
| Return the extra charge set in teh calculator | Return the extra charge set in teh calculator | ||
| + | ==== get_fermi_level ==== | ||
| get_fermi_level(self) | get_fermi_level(self) | ||
| return Fermi level | return Fermi level | ||
| + | ==== get_fftgrid ==== | ||
| get_fftgrid(self) | get_fftgrid(self) | ||
| return soft and hard fft grids | return soft and hard fft grids | ||
| + | ==== get_fixmagmom ==== | ||
| get_fixmagmom(self) | get_fixmagmom(self) | ||
| returns the value of FixedMagneticMoment | returns the value of FixedMagneticMoment | ||
| + | ==== get_forces | ||
| get_forces(self, | get_forces(self, | ||
| Calculate atomic forces | Calculate atomic forces | ||
| + | ==== get_ft ==== | ||
| get_ft(self) | get_ft(self) | ||
| return the FermiTemperature used in the calculation | return the FermiTemperature used in the calculation | ||
| + | ==== get_ibz_k_points ==== | ||
| get_ibz_k_points = get_ibz_kpoints(self) | get_ibz_k_points = get_ibz_kpoints(self) | ||
| + | ==== get_ibz_kpoints ==== | ||
| get_ibz_kpoints(self) | get_ibz_kpoints(self) | ||
| return list of kpoints in the irreducible brillouin zone | return list of kpoints in the irreducible brillouin zone | ||
| + | ==== get_k_point_weights ==== | ||
| get_k_point_weights(self) | get_k_point_weights(self) | ||
| return the weights on the IBZ kpoints | return the weights on the IBZ kpoints | ||
| + | ==== get_kpts ==== | ||
| get_kpts(self) | get_kpts(self) | ||
| return the BZ kpts | return the BZ kpts | ||
| + | ==== get_kpts_type ==== | ||
| get_kpts_type(self) | get_kpts_type(self) | ||
| return the kpt grid type | return the kpt grid type | ||
| + | ==== get_magnetic_moment ==== | ||
| get_magnetic_moment(self, | get_magnetic_moment(self, | ||
| calculates the magnetic moment (Bohr-magnetons) of the supercell | calculates the magnetic moment (Bohr-magnetons) of the supercell | ||
| + | ==== get_magnetic_moments ==== | ||
| get_magnetic_moments(self, | get_magnetic_moments(self, | ||
| return magnetic moments on each atom after the calculation is | return magnetic moments on each atom after the calculation is | ||
| run | run | ||
| + | ==== get_mdos ==== | ||
| get_mdos(self) | get_mdos(self) | ||
| return multicentered projected dos parameters | return multicentered projected dos parameters | ||
| + | ==== get_mdos_data==== | ||
| get_mdos_data(self, | get_mdos_data(self, | ||
| returns data from multicentered projection | returns data from multicentered projection | ||
| 行 321: | 行 339: | ||
| center on the atom# for label. I do not not know what the | center on the atom# for label. I do not not know what the | ||
| label refers to. | label refers to. | ||
| + | ==== get_nbands ==== | ||
| get_nbands(self) | get_nbands(self) | ||
| return the number of bands used in the calculation | return the number of bands used in the calculation | ||
info/dacapo.1525054001.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)