diff --git a/cubehandler/cube.py b/cubehandler/cube.py index 0d28d51..db8f781 100644 --- a/cubehandler/cube.py +++ b/cubehandler/cube.py @@ -202,7 +202,7 @@ def reduce_data_density(self, points_per_angstrom=2): """Reduces the data density""" # We should have ~ 1 point per Bohr slicer = np.round( - 1.0 / (points_per_angstrom * np.linalg.norm(self.dv, axis=1)) + 1.0 / (points_per_angstrom * np.linalg.norm(self.dcell, axis=1)) ).astype(int) try: self.data = self.data[:: slicer[0], :: slicer[1], :: slicer[2]] @@ -297,32 +297,32 @@ def scaling_f(self): return scaling_f @property - def dV(self): + def dv(self): """in [ang]""" - return self.ase_atoms.get_volume() / self.data.size + return self.dv_ang @property - def dV_ang(self): + def dv_ang(self): """in [ang]""" return self.ase_atoms.get_volume() / self.data.size @property - def dV_au(self): + def dv_au(self): """in [au]""" - return ANG_TO_BOHR**3 * self.ase_atoms.get_volume() / self.data.size + return ANG_TO_BOHR**3 * self.dv_ang @property - def dv(self): + def dcell(self): """in [ang]""" - return self.cell / self.cell_n / ANG_TO_BOHR + return self.dcell_ang @property - def dv_ang(self): + def dcell_ang(self): """in [ang]""" - return self.cell / self.cell_n / ANG_TO_BOHR + return self.dcell_au / ANG_TO_BOHR @property - def dv_au(self): + def dcell_au(self): """in [au]""" return self.cell / self.cell_n @@ -331,8 +331,8 @@ def x_arr_au(self): """in [au]""" return np.arange( self.origin[0], - self.origin[0] + (self.cell_n[0] - 0.5) * self.dv_au[0, 0], - self.dv_au[0, 0], + self.origin[0] + (self.cell_n[0] - 0.5) * self.dcell_au[0, 0], + self.dcell_au[0, 0], ) @property @@ -340,8 +340,8 @@ def y_arr_au(self): """in [au]""" return np.arange( self.origin[1], - self.origin[1] + (self.cell_n[1] - 0.5) * self.dv_au[1, 1], - self.dv_au[1, 1], + self.origin[1] + (self.cell_n[1] - 0.5) * self.dcell_au[1, 1], + self.dcell_au[1, 1], ) @property @@ -349,8 +349,8 @@ def z_arr_au(self): """in [au]""" return np.arange( self.origin[2], - self.origin[2] + (self.cell_n[2] - 0.5) * self.dv_au[2, 2], - self.dv_au[2, 2], + self.origin[2] + (self.cell_n[2] - 0.5) * self.dcell_au[2, 2], + self.dcell_au[2, 2], ) @property