def __init__(self, h, rcut):
ng = int(float(rcut) / h + 0.5) - 1
rcut = ng * h
EquidistantRadialGridDescriptor.__init__(self, h, ng)
self.sdisp_cd = np.empty((3, 2))
self.comm = mpi.serial_comm
self.pbc_c = np.zeros(3, bool)
self.cell_cv = np.eye(3) * rcut
self.N_c = np.ones(3, dtype=int) * 2 * ng
self.h_cv = self.cell_cv / self.N_c
self.dv = (rcut / 2 / ng)**3
self.orthogonal = False
def __init__(self, h, rcut):
ng = int(float(rcut) / h + 0.5) - 1
rcut = ng * h
EquidistantRadialGridDescriptor.__init__(self, h, ng)
self.sdisp_cd = np.empty((3, 2))
self.comm = mpi.serial_comm
self.pbc_c = np.zeros(3, bool)
self.cell_cv = np.eye(3) * rcut
self.N_c = np.ones(3, dtype=int) * 2 * ng
self.h_cv = self.cell_cv / self.N_c
self.dv = (rcut / 2 / ng)**3
self.orthogonal = False
def r2g_floor(self, r):
return EquidistantRadialGridDescriptor.r2g_floor(self, r + self.h)
def get_grid_descriptor(self):
return EquidistantRadialGridDescriptor(self.d, self.ng)
def r2g_floor(self, r):
return EquidistantRadialGridDescriptor.r2g_floor(self, r + self.h)
