def get_pp(mydf, kpts=None):
if kpts is None:
kpts_lst = numpy.zeros((1, 3))
else:
kpts_lst = numpy.reshape(kpts, (-1, 3))
mydf = _sync_mydf(mydf)
vpp = aft.get_pp_loc_part1(mydf, kpts_lst)
vpp = mpi.reduce(lib.asarray(vpp))
if rank == 0:
vloc2 = pseudo.pp_int.get_pp_loc_part2(mydf.cell, kpts_lst)
vppnl = pseudo.pp_int.get_pp_nl(mydf.cell, kpts_lst)
for k in range(len(kpts_lst)):
vpp[k] += numpy.asarray(vppnl[k] + vloc2[k], dtype=vpp.dtype)
if kpts is None or numpy.shape(kpts) == (3, ):
vpp = vpp[0]
return vpp
def get_pp(mydf, kpts=None):
if kpts is None:
kpts_lst = numpy.zeros((1,3))
else:
kpts_lst = numpy.reshape(kpts, (-1,3))
mydf = _sync_mydf(mydf)
vpp = aft.get_pp_loc_part1(mydf, kpts_lst)
vpp = mpi.reduce(lib.asarray(vpp))
if rank == 0:
vloc2 = pseudo.pp_int.get_pp_loc_part2(mydf.cell, kpts_lst)
vppnl = pseudo.pp_int.get_pp_nl(mydf.cell, kpts_lst)
for k in range(len(kpts_lst)):
vpp[k] += numpy.asarray(vppnl[k] + vloc2[k], dtype=vpp.dtype)
if kpts is None or numpy.shape(kpts) == (3,):
vpp = vpp[0]
return vpp
def test_get_pp_loc_part1_high_cost(self):
df = aft.AFTDF(cell)
v1 = aft.get_pp_loc_part1(df, kpts[0])
self.assertAlmostEqual(finger(v1),
(-6.0893491060887159 + 0.19823828749533859j), 8)
def get_pp_loc_part1(mydf, kpts=None):
mydf = _sync_mydf(mydf)
vne = aft.get_pp_loc_part1(mydf, kpts)
return mpi.reduce(vne)
def get_pp_loc_part1(mydf, kpts=None):
mydf = _sync_mydf(mydf)
vne = aft.get_pp_loc_part1(mydf, kpts)
return mpi.reduce(vne)
def test_get_pp_loc_part1_high_cost(self):
df = aft.AFTDF(cell)
v1 = aft.get_pp_loc_part1(df, kpts[0])
self.assertAlmostEqual(finger(v1), (-6.0893491060887159+0.19823828749533859j), 8)