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_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_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(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))
def if_gwannier(corbs_list,
delta_charge=0.,
wpath="../wannier",
lpath="../lattice",
wprefix="wannier",
lprefix="mdl",
lrot_list=None,
iso=1,
ispin=1,
ismear=0,
delta=0.0258,
icycle=0):
cell, _, kpts, include_bands, wfwannier_list, bnd_es = \
mpiget_wannier_data(path=wpath)
# total number of valence electrons
n_elec = get_total_valence_elec("{}/{}_1.out".format(lpath, lprefix))
n_elec -= max(0, (include_bands[0] - 1) * (3 - iso))
symbols, atomic_positions = wget_symbols_positions(path=wpath,
wprefix=wprefix)
# convert to scaled position
atomic_positions = np.asarray(atomic_positions).dot(np.linalg.inv(cell))
numk = kpts.shape[0]
# GMPI_x.h5 file
kvec = set_kvec_para(numk)
wk = 1. / numk
nbmax = wfwannier_list.shape[3]
# spin degeneracy
spin_deg = 3 - max(ispin, iso)
comm = MPI.COMM_WORLD
myrank = comm.Get_rank()
# wannier basis to complex spherical basis tranformation.
u_wan2csh = get_wann2csh(nbmax, corbs_list)
h1e_all = []
nelectron = 0.
# input file of dft bare band structure information for cygutz
with h5py.File('BAREHAM_{}.h5'.format(myrank), 'w') as f:
for isp in range(wfwannier_list.shape[0]):
h1e_all.append(np.zeros((nbmax, nbmax), dtype=np.complex))
for ik in range(kvec[0][2], kvec[0][2] + kvec[0][1]):
# rescontruct dft hamiltonian matrix
# in the wannier basis.
# since it involves a downfolding,
# some information outside of the frozen energy window
# will be lost.
hmat = wfwannier_list[isp][ik].T.conj().dot( \
np.diag(bnd_es[isp][ik])).dot(
wfwannier_list[isp][ik])
# from wannier basis to correlated orbital-ordered
# complex spherical harmonics basis,
# which is the convention used in the cygutz
# initialization script.
hmat = u_wan2csh.T.conj().dot(hmat).dot(u_wan2csh)
# record the onsite one-body part
h1e_all[isp] += hmat * wk
# save the downfolded dft hamiltonian
f['/IKP_{}/ISYM_1/HK0_SPIN1'.format(ik + 1)] = hmat.T
# get the eigen-value and eigen0vectors
evals, evecs = np.linalg.eigh(hmat)
# another way to evaluate total valence electrons
# according to sangkook.
nelectron += np.count_nonzero(evals < 0.) * (wk * spin_deg)
# yes, here it is redundant here
# but for the sake of consistent with wien2k interface.
# here it implies the downfolding procedure is not necessary.
f['/IKP_{}/ek0_spin1'.format(ik + 1)] = evals
f['/IKP_{}/T_PSIK0_TO_HK0_BASIS_SPIN{}'.format( \
ik+1, isp+1)] = evecs.T
nelectron = comm.reduce(nelectron, op=MPI.SUM)
h1e_all = np.asarray(h1e_all)
h1e_all = comm.reduce(h1e_all, op=MPI.SUM)
if myrank == 0:
h1e_list = []
for isp in range(wfwannier_list.shape[0]):
h1e_list.append([])
base = 0
for corbs in corbs_list:
norbs = len(corbs)
h1e_list[isp].append(h1e_all[isp][base:base+norbs, \
base:base+norbs])
base += norbs
nelectron = int(nelectron + 0.5)
if np.abs(nelectron - n_elec) > 1.e-6:
warnings.warn(" wannier valence electrons: {} vs {}!".format( \
nelectron, n_elec))
n_elec = nelectron
if icycle <= 1:
wrt_ginit(symbols,
cell,
atomic_positions,
u_wan2csh,
lrot_list=lrot_list)
else:
update_ginit(u_wan2csh)
ne_list = [[nbmax, 1, nbmax] for k in range(numk)]
wk_list = [wk for k in range(numk)]
nelectron = n_elec + delta_charge
wrt_gparambands(numk,
nbmax,
ne_list,
wk_list,
kpts,
nelectron,
h1e_list,
iso=iso,
ispin=ispin,
ismear=ismear,
delta=delta)
