def wannier_den_matrix_lda_chk3(wannier_path="./"):
'''produce the file `wannier_den_matrix.dat` for the feedback from
g-risb to dft.
'''
_, _, kpts, include_bands, wfwannier_list, bnd_es = mpiget_wannier_data(
path=wannier_path)
nktot = len(kpts)
with h5py.File("GPARAMBANDS.h5", "r") as f:
num_elec = f["/nelectron"][0]
# set wk_list
wklist = [1. / nktot for i in range(bnd_es.shape[1])]
# get eigen-vector from interpolation
bnd_es2 = [[]]
bnd_ev2 = [[]]
for ik in range(nktot):
hk = wfwannier_list[0][ik].T.conj().dot(np.diag(bnd_es[0][ik])).dot(
wfwannier_list[0][ik])
w, v = np.linalg.eigh(hk)
bnd_es2[0].append(w)
bnd_ev2[0].append(v)
bnd_ev2 = np.asarray(bnd_ev2)
with h5py.File("ev_lda_ref.h5", "w") as f:
f["e"] = bnd_es2
f["v"] = bnd_ev2
efermi = get_fermi_level(bnd_es2, wklist, num_elec, ismear=-1)
# set fermi weight
ferwes = get_fermi_weight(efermi, bnd_es2, wklist, ismear=-1)
# setup trivial wannier_den data.
wan_den = [[]]
for ik in range(nktot):
dm = np.diag(ferwes[0][ik] * nktot / (2 + 0.j))
wan_den[0].append(bnd_ev2[0][ik].dot(dm).dot(bnd_ev2[0][ik].T.conj()))
wan_den = np.asarray(wan_den)
fwrt_wan_den(wan_den, wfwannier_list, include_bands)
def wannier_den_matrix_lda_chk2(wannier_path="./"):
'''produce the file `wannier_den_matrix.dat` for the feedback from
g-risb to dft.
'''
_, _, kpts, include_bands, wfwannier_list, bnd_es = mpiget_wannier_data(
path=wannier_path)
nktot = len(kpts)
with h5py.File("GPARAMBANDS.h5", "r") as f:
num_elec = f["/nelectron"][0]
# set wk_list
wklist = [1. / nktot for i in range(bnd_es.shape[1])]
efermi = get_fermi_level(bnd_es, wklist, num_elec, ismear=-1)
# set fermi weight
ferwes = get_fermi_weight(efermi, bnd_es, wklist, ismear=-1)
# setup trivial wannier_den data.
wan_den = [[]]
for ik in range(nktot):
dm = np.diag(ferwes[0][ik] * nktot / (2 + 0.j))
wan_den[0].append(wfwannier_list[0][ik].T.conj().dot(dm).dot(
wfwannier_list[0][ik]))
wan_den = np.asarray(wan_den)
wrt_wan_den(wan_den,
wfwannier_list,
include_bands,
fwannier="{}/wannier.dat".format(wannier_path))
def wannier_den_matrix_lda_chk(wannier_path="./"):
'''produce the file `wannier_den_matrix.dat` for the feedback from
g-risb to dft.
'''
_, _, kpts, include_bands, _, bnd_es = mpiget_wannier_data(
path=wannier_path)
nktot = len(kpts)
with h5py.File("GPARAMBANDS.h5", "r") as f:
num_elec = f["/nelectron"][0]
# chop bnd_es
nbnd = bnd_es.shape[2]
nwan = int(num_elec / 2 + 3)
bnd_es = bnd_es[:, :, :nwan]
# set wk_list
wklist = [1. / nktot for i in range(bnd_es.shape[1])]
efermi = get_fermi_level(bnd_es, wklist, num_elec, ismear=-1)
# set fermi weight
ferwes = get_fermi_weight(efermi, bnd_es, wklist, ismear=-1)
# setup trivial wannier_den data.
wan_den = [[]]
wfwannier_list = [[]]
vmat = np.zeros((nbnd, nwan), dtype=np.complex)
np.fill_diagonal(vmat, 1.0)
for ik in range(nktot):
wfwannier_list[-1].append(vmat)
wan_den[0].append(np.diag(ferwes[0][ik] * nktot / (2 + 0.j)))
wan_den = np.asarray(wan_den)
wfwannier_list = np.asarray(wfwannier_list)
fwrt_wan_den(wan_den, wfwannier_list, include_bands)
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))