ase:jacapo:params
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| ase:jacapo:params [2019/05/24 16:32] – [Dipole Correction] kimi | ase:jacapo:params [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
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| - | * spinpol | + | ===== Spin polarization ===== |
| - | | + | |
| + | get_spinpol(self) | ||
| + | Returns the spin polarization setting, either True or False | ||
| + | |||
| + | set_spinpol(self, | ||
| + | set Spin polarization. | ||
| + | |||
| + | : | ||
| + | |||
| + | spinpol : Boolean | ||
| + | set_spinpol(True) | ||
| + | set_spinpol(False) no spin polarization, | ||
| + | |||
| + | Specify whether to perform a spin polarized or unpolarized | ||
| + | calculation. | ||
| + | |||
| + | |||
| + | ===== Fixed magnetic moment ===== | ||
| + | |||
| + | get_fixmagmom(self) | ||
| + | returns the value of FixedMagneticMoment | ||
| + | set_fixmagmom(self, | ||
| + | set a fixed magnetic moment for a spin polarized calculation | ||
| + | |||
| + | : | ||
| + | |||
| + | fixmagmom : float | ||
| + | the magnetic moment of the cell in Bohr magnetons | ||
| ===== Fermi temperature ===== | ===== Fermi temperature ===== | ||
ase/jacapo/params.1558683171.txt.gz · 最終更新: (外部編集)