ase:jacapo:params
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| ase:jacapo:params [2019/05/24 16:13] – [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 ===== | ||
| 行 167: | 行 195: | ||
| electron-like metals). | electron-like metals). | ||
| - | * xc | + | ===== Exchange-correlation functional ===== |
| - | * dipole | + | |
| + | |||
| + | get_xc(self) | ||
| + | set_xc(self, | ||
| + | |||
| + | * '' | ||
| + | * '' | ||
| + | * set_xc set the self-consistent exchange-correlation functional | ||
| + | |||
| + | === set_xc === | ||
| + | ^Arguments^Type^Value^Notes^ | ||
| + | | xc | string | ||
| + | |::: |::: |" | ||
| + | |::: |::: |" | ||
| + | |::: |::: |" | ||
| + | |::: |::: |" | ||
| + | |::: |::: |" | ||
| + | |::: |::: |" | ||
| + | |||
| + | Selects which density functional to use for | ||
| + | exchange-correlation when performing electronic minimization | ||
| + | (the electronic energy is minimized with respect to this | ||
| + | selected functional) Notice that the electronic energy is also | ||
| + | evaluated non-selfconsistently by DACAPO for other | ||
| + | exchange-correlation functionals Recognized options : | ||
| + | |||
| + | |||
| + | option " | ||
| + | calculation; | ||
| ===== Dipole Correction ===== | ===== Dipole Correction ===== | ||
| 行 209: | 行 265: | ||
| calling set_dipole() sets all default values. | calling set_dipole() sets all default values. | ||
| + | === get_dipole_moment === | ||
| get_dipole_moment(self, | get_dipole_moment(self, | ||
ase/jacapo/params.1558682028.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)