def dip_moment(cell,
dm_kpts,
unit='Debye',
verbose=logger.NOTE,
grids=None,
rho=None,
kpts=np.zeros((1, 3))):
''' Dipole moment in the unit cell (is it well defined)?
Args:
cell : an instance of :class:`Cell`
dm_kpts (a list of ndarrays) : density matrices of k-points
Return:
A list: the dipole moment on x, y and z components
'''
from pyscf.pbc.dft import gen_grid
from pyscf.pbc.dft import numint
if grids is None:
grids = gen_grid.UniformGrids(cell)
if rho is None:
rho = numint.KNumInt().get_rho(cell, dm_kpts, grids, kpts,
cell.max_memory)
return pbchf.dip_moment(cell, dm_kpts, unit, verbose, grids, rho, kpts)
def dip_moment(cell, dm, unit='Debye', verbose=logger.NOTE,
grids=None, rho=None, kpt=np.zeros(3)):
''' Dipole moment in the unit cell.
Args:
cell : an instance of :class:`Cell`
dm_kpts (a list of ndarrays) : density matrices of k-points
Return:
A list: the dipole moment on x, y and z components
'''
dm = dm[0] + dm[1]
return pbchf.dip_moment(cell, dm, unit, verbose, grids, rho, kpt)
def dip_moment(cell, dm, unit='Debye', verbose=logger.NOTE,
grids=None, rho=None, kpt=np.zeros(3)):
''' Dipole moment in the unit cell.
Args:
cell : an instance of :class:`Cell`
dm_kpts (a list of ndarrays) : density matrices of k-points
Return:
A list: the dipole moment on x, y and z components
'''
dm = dm[0] + dm[1]
return pbchf.dip_moment(cell, dm, unit, verbose, grids, rho, kpt)
