def wannier_den_matrix(wannier_path="./"):
'''produce the file `wannier_den_matrix.dat` for the feedback from
g-risb to dft.
'''
_, _, kpts, include_bands, wfwannier_list, bnd_es_in = \
mpiget_wannier_data(path=wannier_path)
bnd_es, bnd_vs = mpiget_bndev(kpts,
wfwannier_list=wfwannier_list,
bnd_es_in=bnd_es_in,
mode="risb")
nktot = len(kpts)
with h5py.File("GPARAMBANDS.h5", "r") as f:
delta = f["/delta"][0]
ismear = f["/ismear"][0]
iso = f["/iso"][0]
num_elec = f["/nelectron"][0]
comm = MPI.COMM_WORLD
rank = comm.Get_rank()
# set wk_list
wklist = [1. / nktot for i in range(bnd_es.shape[1])]
if rank == 0:
efermi = get_fermi_level(bnd_es, wklist, num_elec, delta=delta, \
ismear=ismear, iso=iso)
else:
efermi = None
efermi = comm.bcast(efermi, root=0)
ncpu = comm.Get_size()
nk_cpu = nktot // ncpu
if nk_cpu * ncpu < nktot:
nk_cpu += 1
# reduce bnd_es to local part only
if rank == 0:
bnd_es = bnd_es[:nk_cpu]
wklist = wklist[:nk_cpu]
# set fermi weight
ferwes = get_fermi_weight(efermi,
bnd_es,
wklist,
delta=delta,
ismear=ismear,
iso=iso)
# calculate wannier_den_matrix
wan_den = get_wannier_den_matrix_risb(bnd_vs, ferwes, wklist, nktot)
if rank == 0:
wrt_wan_den(wan_den,
wfwannier_list,
include_bands,
fwannier="{}/wannier.dat".format(wannier_path))
with h5py.File("GPARAMBANDS.h5", "r") as f:
num_elec = f['/nelectron'][0]
ismear = f["/ismear"][0]
delta = f["/delta"][0]
kpts = f["/kpoints"][()]
comm = MPI.COMM_WORLD
rank = comm.Get_rank()
if rank == 0:
print("num of electrons = {}".format(num_elec))
gmodel = get_gmodel()
#kpts = gmodel.k_uniform_mesh((6, 6, 6))
nk = len(kpts)
wklist = [1. / nk for k in kpts]
bnd_es, bnd_vs = mpiget_bndev(kpts, gmodel, mode="risb")
if rank == 0:
bnd_es2 = get_risb_bndes()
for ik in range(nk):
if numpy.max(numpy.abs(bnd_es2[0][ik] - bnd_es[0][ik])) > 1.e-6:
print(ik)
print(bnd_es2[0][ik])
print(bnd_es[0][ik])
efermi = get_fermi_level(bnd_es,
wklist,
num_elec,
delta=delta,
ismear=ismear)
print("lda fermi level = {}".format(efermi))