ase:jacapo:results
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ase:jacapo:results [2019/05/22 17:48] – [netcdf documentation] kimi | ase:jacapo:results [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1 | ||
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+ | ===== 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.txt · 最終更新: 2022/08/23 13:34 by 127.0.0.1