Python XCFunctional.set_grid_descriptor示例

示例#1

文件： libvdwxc.py 项目： Huaguiyuan/gpawDFT

 def set_grid_descriptor(self, gd):
     if self.gd is not None and self.gd != gd:
         raise NotImplementedError('Cannot switch grids')
     if self.libvdwxc is None:
         self._initialize(gd)
     XCFunctional.set_grid_descriptor(self, gd)
     self.semilocal_xc.set_grid_descriptor(gd)

示例#2

文件： libvdwxc.py 项目： thonmaker/gpaw

 def set_grid_descriptor(self, gd):
     XCFunctional.set_grid_descriptor(self, gd)
     self.semilocal_xc.set_grid_descriptor(gd)

示例#3

 def set_grid_descriptor(self, gd):
     self.grad_v = get_gradient_ops(gd, self.stencil)
     XCFunctional.set_grid_descriptor(self, gd)