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ase:cutoff

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--- ase:cutoff [2019/05/21 19:12] – 作成 kimi
+++ ase:cutoff [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1
@@ 行 1: / 行 1: @@
 ====== エネルギーカットオフ ======
+===== set_pw =====
+  set_pw(self, pw)
+set the planewave cutoff.
+==== Parameters ====
+| pw | integer | the planewave cutoff in eV |
+this function checks to make sure the density wave cutoff is
+greater than or equal to the planewave cutoff.
+===== set_dw =====
+  set_dw(self, dw)
+set the density wave cutoff energy.
+==== Parameters ====
+|dw | integer| the density wave cutoff |
+The function checks to make sure it is not less than the
+planewave cutoff.
+Density_WaveCutoff, $E_{cut}$, describes the kinetic energy necessary to
+represent a wavefunction associated with the total density,
+i.e. $\vec{G}$-vectors for which $|\vec{G}|^2<4E_{cut}$ will be used to describe the total
+density (including augmentation charge and partial core
+density). If Density_WaveCutoff is equal to PlaneWaveCutoff
+this implies that the total density is as soft as the
+wavefunctions described by the kinetic energy cutoff
+PlaneWaveCutoff. If a value of Density_WaveCutoff is specified
+(must be larger than or equal to PlaneWaveCutoff) the program
+will run using two grids, one for representing the
+wavefunction density (softgrid_dim) and one representing the
+total density (hardgrid_dim). If the density can be
+reprensented on the same grid as the wavefunction density
+Density_WaveCutoff can be chosen equal to PlaneWaveCutoff
+(default).
+===== get_pw =====
+  get_pw(self)
+return the planewave cutoff used
+  print jacapo.get_pw()
+===== get_dw =====
+  get_dw(self)
+return the density wave cutoff

ase/cutoff.1558433552.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)