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merge origin unstable into alynj/unstable

This commit is contained in:
Alexander Hampel 2023-06-05 09:53:08 -04:00
parent 38fbfbdca5 89f72dee02
commit cd3776baca
30 changed files with 59549 additions and 86 deletions
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3
doc/tutorials/images_scripts/NiO_local_lattice_GF.py
View File

@ -78,8 +78,7 @@ for ik in mpi.slice_array(ikarray):
add_g_ik << SK.downfold(ik, 0, bname, G_latt_KS[bname], gf, shells='csc', ir=None)
gf << gf + add_g_ik
G_latt_orb << mpi.all_reduce(
mpi.world, G_latt_orb, lambda x, y: x + y)
G_latt_orb << mpi.all_reduce(G_latt_orb)
mpi.barrier()

2
doc/tutorials/images_scripts/Sr2MgOsO6_SOC.py
View File

@ -24,7 +24,7 @@ SK.block_structure.pick_gf_struct_solver([{'ud_0': [0,1,2],'ud_1': [0,1,2]}])
# Now we set up the U matrix, first in cubic (Wien2k) convention:
U = 2.0
J = 0.2
U_sph = U_matrix(l=2, U_int=U, J_hund=J)
U_sph = U_matrix_slater(l=2, U_int=U, J_hund=J)
U_sph = np.kron(np.reshape(np.eye(2),(1,2,1,2)),np.kron(np.reshape(np.eye(2),(2,1,2,1)),U_sph))
U_mat = transform_U_matrix(U_sph, SK.T[0].conjugate())

2
doc/tutorials/images_scripts/Sr2MgOsO6_noSOC.py
View File

@ -29,7 +29,7 @@ SK.block_structure.pick_gf_struct_solver([{'up_1': [0],'up_2': [0],'up_3': [0],'
# Now we set up the U matrix, first in cubic Wien2k convention:
U = 2.0
J = 0.2
U_mat = U_matrix(l=2,U_int=U,J_hund=J,basis='other', T=SK.T[0].conjugate())
U_mat = U_matrix_slater(l=2,U_int=U,J_hund=J,basis='other', T=SK.T[0].conjugate())
# Now we set up the Hamiltonian:
h_sumk = h_int_slater(['up','down'], range(5), U_mat, off_diag=True)

2
doc/tutorials/images_scripts/dft_dmft_cthyb.py
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@ -26,7 +26,7 @@ dc_type = 1 # DC type: 0 FLL, 1 Held, 2 AMF
#J = 0.8
#dc_type = 0 # DC type: 0 FLL, 1 Held, 2 AMF
## Construct Slater U matrix
#U_sph = U_matrix(l=2, U_int=U, J_hund=J)
#U_sph = U_matrix_slater(l=2, U_int=U, J_hund=J)
#U_cubic = transform_U_matrix(U_sph, spherical_to_cubic(l=2, convention='wien2k'))
#Umat = t2g_submatrix(U_cubic, convention='wien2k')
## Construct Slater Hamiltonian

2
doc/tutorials/images_scripts/nio.py
View File

@ -51,7 +51,7 @@ U = 8.0
J = 1.0
U_sph = U_matrix(l=2, U_int=U, J_hund=J)
U_sph = U_matrix_slater(l=2, U_int=U, J_hund=J)
U_cubic = transform_U_matrix(U_sph, spherical_to_cubic(l=2, convention=''))
Umat, Upmat = reduce_4index_to_2index(U_cubic)

2
doc/tutorials/images_scripts/nio_csc.py
View File

@ -58,7 +58,7 @@ def dmft_cycle():
J = 1.0
U_sph = U_matrix(l=2, U_int=U, J_hund=J)
U_sph = U_matrix_slater(l=2, U_int=U, J_hund=J)
U_cubic = transform_U_matrix(U_sph, spherical_to_cubic(l=2, convention=''))
Umat, Upmat = reduce_4index_to_2index(U_cubic)

2
doc/tutorials/sr2mgoso6_nosoc.rst
View File

@ -128,7 +128,7 @@ We now set up the interaction Hamiltonian. Since we want to rotate the interacti
U = 2.0
J = 0.2
U_mat = U_matrix(l=2,U_int=U,J_hund=J,basis='other', T=SK.T[0].conjugate())
U_mat = U_matrix_slater(l=2,U_int=U,J_hund=J,basis='other', T=SK.T[0].conjugate())
In the last line we use the Wien2k convention to write the U matrix in the cubic harmonics. Next, we want to set up a Hamiltonian and rotate it into the *solver* basis::

2
doc/tutorials/sr2mgoso6_soc.rst
View File

@ -124,7 +124,7 @@ We now set up the interaction Hamiltonian. Since we want to rotate the interacti
U = 2.0
J = 0.2
U_sph = U_matrix(l=2, U_int=U, J_hund=J)
U_sph = U_matrix_slater(l=2, U_int=U, J_hund=J)
U_sph = np.kron(np.reshape(np.eye(2),(1,2,1,2)),np.kron(np.reshape(np.eye(2),(2,1,2,1)),U_sph)) # inflating the matrix
U_mat = transform_U_matrix(U_sph, SK.T[0].conjugate())

2
doc/tutorials/svo_elk/dft_dmft_cthyb_elk.py
View File

@ -67,7 +67,7 @@ h_int = h_int_density(spin_names, n_orb, map_operator_structure=SK.sumk_to_solve
#J = 0.8
#dc_type = 0 # DC type: 0 FLL, 1 Held, 2 AMF
## Construct Slater U matrix
#U_sph = U_matrix(l=2, U_int=U, J_hund=J)
#U_sph = U_matrix_slater(l=2, U_int=U, J_hund=J)
#U_cubic = transform_U_matrix(U_sph, spherical_to_cubic(l=2, convention='wien2k'))
#Umat = t2g_submatrix(U_cubic, convention='wien2k')
## Construct Slater Hamiltonian

36
python/triqs_dft_tools/converters/plovasp/converter.py
View File

@ -40,6 +40,42 @@ from . import vaspio
from .inpconf import ConfigParameters
from .elstruct import ElectronicStructure
from .plotools import generate_plo, output_as_text
import logging
class PloFormatter(logging.Formatter):
"""
custom event logger for all output, warnings and debug info
"""
def __init__(self, default):
self._default_formatter = default
def format(self, record):
# Save the original format
_style = self._style
# Customized WARNING format
if record.levelno == logging.WARNING:
self._style = logging.PercentStyle("\n!!! WARNING !!!: %(msg)s\n")
result = super().format(record)
# Restore the original format
self._style = _style
return result
# Uncomment this to get extra output
#logging.basicConfig(level=logging.DEBUG)
# Main logger from which all other loggers should be inherited
main_log = logging.getLogger('plovasp')
main_log.propagate = False
handler = logging.StreamHandler(sys.stdout)
formatter = PloFormatter("[%(levelname)s]:[%(name)s]: %(message)s")
handler.setFormatter(formatter)
main_log.addHandler(handler)
def generate_and_output_as_text(conf_filename, vasp_dir):
"""

1
python/triqs_dft_tools/converters/plovasp/proj_group.py
View File

@ -76,6 +76,7 @@ class ProjectorGroup:
else:
ib_win, ib_min, ib_max = self.select_bands(eigvals)
self.ib_win = ib_win
self.ib_min = ib_min
self.ib_max = ib_max

48
python/triqs_dft_tools/converters/plovasp/proj_shell.py
View File

@ -29,20 +29,17 @@ r"""
Storage and manipulation on projector shells.
"""
def issue_warning(message):
"""
Issues a warning.
"""
print()
print(" !!! WARNING !!!: " + message)
print()
import itertools as it
import logging
import numpy as np
from . import atm
np.set_printoptions(suppress=True)
log = logging.getLogger('plovasp.proj_shell')
################################################################################
################################################################################
#
@ -60,36 +57,50 @@ class ProjectorShell:
Parameters:
- sh_pars (dict) : shell parameters from the config-file
- proj_raw (numpy.array) : array of raw projectors
- proj_raw (numpy.array) : array of raw projectors from LOCPROJ
- proj_params (list[dict]) : parameters of raw projectors from LOCPROJ
- nc_flag (bool) : True if projectors are for non-collinear magnetic state
"""
def __init__(self, sh_pars, proj_raw, proj_params, kmesh, structure, nc_flag):
self.lorb = sh_pars['lshell']
self.ions = sh_pars['ions']
self.user_index = sh_pars['user_index']
log.debug(f"-- Shell index: {self.user_index}")
self.corr = sh_pars['corr']
self.ion_sort = [sh_pars['ion_sort']]
self.nc_flag = nc_flag
# try:
# self.tmatrix = sh_pars['tmatrix']
# except KeyError:
# self.tmatrix = None
self.lm1 = self.lorb**2
self.lm2 = (self.lorb+1)**2
self.lm2 = (self.lorb + 1)**2
self.nion = self.ions['nion']
# Extract ion list and equivalence classes (ion sorts)
# Extract ion list and equivalence classes (ion sorts)
# `ion_sort` contains actual indices of ions representing an equivalence class
self.ion_list = sorted(it.chain(*self.ions['ion_list']))
log.debug(f"-- ions: {self.ions}")
log.debug(f"-- ion_list: {self.ion_list}")
if self.ion_sort[0] is None:
self.ion_sort = []
# Not the most efficient algorithm but ensures that ion indices are properly
# ordered in the resulting `ion_sort`
for ion in self.ion_list:
for icl, eq_cl in enumerate(self.ions['ion_list']):
# Representative ion index of equivalence class `eq_cl`
ion_rep = eq_cl[0]
if ion in eq_cl:
self.ion_sort.append(icl + 1) # Enumerate classes starting from 1
log.debug(f"-- adding to equivalence class ({icl}, {eq_cl})")
log.debug(f"-- ion = {ion}, ion_rep = {ion_rep}")
self.ion_sort.append(ion_rep + 1) # Enumerate classes starting from 1
break
log.debug(f"-- ion_sort: {self.ion_sort}")
self.ndim = self.extract_tmatrices(sh_pars)
self.extract_projectors(proj_raw, proj_params, kmesh, structure)
@ -119,14 +130,13 @@ class ProjectorShell:
if self.nc_flag == False:
nm = self.lm2 - self.lm1
else:
nm = 2*(self.lm2 - self.lm1)
nm = 2 * (self.lm2 - self.lm1)
if 'tmatrices' in sh_pars:
self.do_transform = True
if 'tmatrix' in sh_pars:
mess = "Both TRANSFORM and TRANSFILE are specified, TRANSFORM will be ignored."
issue_warning(mess)
log.warning("Both TRANSFORM and TRANSFILE are specified, TRANSFORM will be ignored")
raw_matrices = sh_pars['tmatrices']
nrow, ncol = raw_matrices.shape

18
python/triqs_dft_tools/converters/plovasp/vaspio.py
View File

@ -37,9 +37,11 @@ r"""
- EIGENVAL
- DOSCAR
"""
import logging
import numpy as np
import re
#import plocar_io.c_plocar_io as c_plocar_io
log = logging.getLogger('plovasp.vaspio')
def read_lines(filename):
r"""
@ -83,12 +85,13 @@ class VaspData:
except (IOError, StopIteration):
self.eigenval.eigs = None
self.eigenval.ferw = None
print("!!! WARNING !!!: Error reading from EIGENVAL, trying LOCPROJ")
log.warning("Error reading from EIGENVAL, trying LOCPROJ...")
try:
self.doscar.from_file(vasp_dir)
except (IOError, StopIteration):
if efermi_required:
print("!!! WARNING !!!: Error reading from Efermi from DOSCAR, trying LOCPROJ")
log.warning("Error reading Efermi from DOSCAR, trying LOCPROJ...")
try:
self.plocar.efermi
self.doscar.efermi = self.plocar.efermi
@ -96,7 +99,7 @@ class VaspData:
raise Exception("Efermi cannot be read from DOSCAR or LOCPROJ")
else:
# TODO: This a hack. Find out a way to determine ncdij without DOSCAR
print("!!! WARNING !!!: Error reading from DOSCAR, taking Efermi from config")
log.warning("Error reading Efermi from DOSCAR, taking from config")
self.doscar.ncdij = self.plocar.nspin
################################################################################
@ -168,14 +171,14 @@ class Plocar:
# VASP.6.
self.nspin = self.ncdij if self.ncdij < 4 else 1
print("ISPIN is {}".format(self.nspin))
log.debug("ISPIN is {}".format(self.nspin))
self.nspin_band = 2 if self.ncdij == 2 else 1
try:
self.efermi = float(sline[4])
except:
print("!!! WARNING !!!: Error reading E-Fermi from LOCPROJ, trying DOSCAR")
log.warning("Error reading Efermi from LOCPROJ, trying DOSCAR...")
plo = np.zeros((nproj, self.nspin, nk, self.nband), dtype=complex)
proj_params = [{} for i in range(nproj)]
@ -189,7 +192,8 @@ class Plocar:
self.ncdij = 1
else:
self.nc_flag = 0
print("NC FLAG : {}".format(self.nc_flag))
log.debug("NC FLAG : {}".format(self.nc_flag))
# First read the header block with orbital labels
line = self.search_for(f, "^ *ISITE")

29
python/triqs_dft_tools/converters/vasp.py
View File

@ -135,7 +135,7 @@ class VaspConverter(ConverterTools):
f_gen = self.read_data(fh)
return header, f_gen
return header, f_gen, fh
def convert_dft_input(self):
"""
@ -152,7 +152,7 @@ class VaspConverter(ConverterTools):
mpi.report("Reading input from %s..."%self.ctrl_file)
# R is a generator : each R.Next() will return the next number in the file
jheader, rf = self.read_header_and_data(self.ctrl_file)
jheader, rf, fh = self.read_header_and_data(self.ctrl_file)
print(jheader)
ctrl_head = json.loads(jheader)
@ -185,6 +185,8 @@ class VaspConverter(ConverterTools):
except StopIteration:
raise "VaspConverter: error reading %s"%self.ctrl_file
fh.close()
# if nc_flag:
# VASP.6.
if SO == 1:
@ -199,7 +201,7 @@ class VaspConverter(ConverterTools):
try:
for ig in range(ng):
gr_file = self.basename + '.pg%i'%(ig + 1)
jheader, rf = self.read_header_and_data(gr_file)
jheader, rf, fh = self.read_header_and_data(gr_file)
gr_head = json.loads(jheader)
@ -230,16 +232,16 @@ class VaspConverter(ConverterTools):
pars['l'] = sh['lorb']
#pars['corr'] = sh['corr']
pars['dim'] = sh['ndim']
#pars['ion_list'] = sh['ion_list']
pars['SO'] = SO
# TODO: check what 'irep' entry does (it seems to be very specific to dmftproj)
pars['irep'] = 0
shells.append(pars)
shion_to_shell[ish].append(i)
shorbs_to_globalorbs[ish].append([last_dimension,
last_dimension+sh['ndim']])
last_dimension = last_dimension+sh['ndim']
last_dimension + sh['ndim']])
last_dimension = last_dimension + sh['ndim']
if sh['corr']:
shion_to_shell[ish].append(icsh)
icsh += 1
corr_shells.append(pars)
@ -253,8 +255,7 @@ class VaspConverter(ConverterTools):
# to define equivalence classes of sites.
n_inequiv_shells, corr_to_inequiv, inequiv_to_corr = ConverterTools.det_shell_equivalence(self, corr_shells)
if mpi.is_master_node():
print(" No. of inequivalent shells:", n_inequiv_shells)
mpi.report(f" No. of inequivalent shells: {n_inequiv_shells}")
# NB!: these rotation matrices are specific to Wien2K! Set to identity in VASP
use_rotations = 1
@ -277,10 +278,6 @@ class VaspConverter(ConverterTools):
# TODO: at the moment put T-matrices to identities
T.append(numpy.identity(lmax, complex))
# if nc_flag:
## TODO: implement the noncollinear part
# raise NotImplementedError("Noncollinear calculations are not implemented")
# else:
hopping = numpy.zeros([n_k, n_spin_blocs, nb_max, nb_max], complex)
f_weights = numpy.zeros([n_k, n_spin_blocs, nb_max], complex)
band_window = [numpy.zeros((n_k, 2), dtype=int) for isp in range(n_spin_blocs)]
@ -321,8 +318,6 @@ class VaspConverter(ConverterTools):
rf_hk.close()
# Projectors
# print n_orbitals
# print [crsh['dim'] for crsh in corr_shells]
proj_mat_csc = numpy.zeros([n_k, n_spin_blocs, sum([sh['dim'] for sh in shells]), numpy.max(n_orbitals)], complex)
# TODO: implement reading from more than one projector group
@ -375,14 +370,12 @@ class VaspConverter(ConverterTools):
#corr_shell.pop('ion_list')
things_to_set = ['n_shells','shells','n_corr_shells','corr_shells','n_spin_blocs','n_orbitals','n_k','SO','SP','energy_unit']
for it in things_to_set:
# print "%s:"%(it), locals()[it]
setattr(self,it,locals()[it])
except StopIteration:
raise "VaspConverter: error reading %s"%self.gr_file
rf.close()
fh.close()
proj_or_hk = self.proj_or_hk

25
python/triqs_dft_tools/sumk_dft.py
View File

@ -756,11 +756,14 @@ class SumkDFT(object):
if mu is None:
mu = self.chemical_potential
if with_Sigma:
if with_Sigma and hasattr(self, "Sigma_imp"):
mesh = self.Sigma_imp[0].mesh
if mesh != self.mesh:
warn('self.mesh and self.Sigma_imp[0].mesh are differen! Using mesh from Sigma')
elif with_Sigma and not hasattr(self, "Sigma_imp"):
mpi.report('Warning: No Sigma set but parameter with_Sigma=True, calculating Gloc without Sigma.')
with_Sigma = False
mesh = self.mesh
else:
mesh = self.mesh
@ -784,8 +787,7 @@ class SumkDFT(object):
# Collect data from mpi
for icrsh in range(self.n_corr_shells):
G_loc[icrsh] << mpi.all_reduce(
mpi.world, G_loc[icrsh], lambda x, y: x + y)
G_loc[icrsh] << mpi.all_reduce(G_loc[icrsh])
mpi.barrier()
# G_loc[:] is now the sum over k projected to the local orbitals.
@ -1527,8 +1529,7 @@ class SumkDFT(object):
# get data from nodes:
for icrsh in range(self.n_corr_shells):
for sp in dens_mat[icrsh]:
dens_mat[icrsh][sp] = mpi.all_reduce(
mpi.world, dens_mat[icrsh][sp], lambda x, y: x + y)
dens_mat[icrsh][sp] = mpi.all_reduce(dens_mat[icrsh][sp])
mpi.barrier()
if self.symm_op != 0:
@ -1907,7 +1908,7 @@ class SumkDFT(object):
ik=ik, mu=mu, with_Sigma=with_Sigma, with_dc=with_dc, broadening=broadening)
dens += self.bz_weights[ik] * G_latt.total_density()
# collect data from mpi:
dens = mpi.all_reduce(mpi.world, dens, lambda x, y: x + y)
dens = mpi.all_reduce(dens)
mpi.barrier()
if abs(dens.imag) > 1e-20:
@ -2165,16 +2166,14 @@ class SumkDFT(object):
# mpi reduce:
for bname in deltaN:
for ik in range(self.n_k):
deltaN[bname][ik] = mpi.all_reduce(
mpi.world, deltaN[bname][ik], lambda x, y: x + y)
dens[bname] = mpi.all_reduce(
mpi.world, dens[bname], lambda x, y: x + y)
deltaN[bname][ik] = mpi.all_reduce(deltaN[bname][ik])
dens[bname] = mpi.all_reduce(dens[bname])
self.deltaNOld = copy.copy(deltaN)
mpi.barrier()
band_en_correction = mpi.all_reduce(mpi.world, band_en_correction, lambda x,y : x+y)
band_en_correction = mpi.all_reduce(band_en_correction)
# now save to file:
if dm_type == 'wien2k':
@ -2332,7 +2331,7 @@ class SumkDFT(object):
hop_slice = mpi.slice_array(hop)
diag_hop_slice = mpi.slice_array(diag_hop)
diag_hop_slice[:] = np.linalg.eigvalsh(hop_slice)
diag_hop = mpi.all_reduce(mpi.world, diag_hop, lambda x, y: x + y)
diag_hop = mpi.all_reduce(diag_hop)
min_band_energy = diag_hop.min().real
max_band_energy = diag_hop.max().real
self.min_band_energy = min_band_energy

15
python/triqs_dft_tools/sumk_dft_tools.py
View File

@ -207,13 +207,11 @@ class SumkDFTTools(SumkDFT):
# Collect data from mpi:
for bname in DOS:
DOS[bname] = mpi.all_reduce(
mpi.world, DOS[bname], lambda x, y: x + y)
DOS[bname] = mpi.all_reduce(DOS[bname])
# Collect data from mpi and put in projected arrays
if(proj_type != None):
for ish in range(n_shells):
G_loc[ish] << mpi.all_reduce(
mpi.world, G_loc[ish], lambda x, y: x + y)
G_loc[ish] << mpi.all_reduce(G_loc[ish])
# Symmetrize and rotate to local coord. system if needed:
if((proj_type!='vasp') and (proj_type!='elk')):
if self.symm_op != 0:
@ -408,7 +406,7 @@ class SumkDFTTools(SumkDFT):
occik[bname][ik][0,:,:] = gf.density().real
# Collect data from mpi:
for sp in spn:
occik[sp] = mpi.all_reduce(mpi.world, occik[sp], lambda x, y: x + y)
occik[sp] = mpi.all_reduce(occik[sp])
mpi.barrier()
#save to HDF5 file (if specified)
if save_occ and mpi.is_master_node():
@ -859,10 +857,10 @@ class SumkDFTTools(SumkDFT):
# Collect data from mpi
mpi.barrier()
for sp in spn:
Akw[sp] = mpi.all_reduce(mpi.world, Akw[sp], lambda x, y: x + y)
Akw[sp] = mpi.all_reduce(Akw[sp])
if (proj_type):
for ish in range(n_shells):
pAkw_orb[ish][sp] = mpi.all_reduce(mpi.world, pAkw_orb[ish][sp], lambda x, y: x + y)
pAkw_orb[ish][sp] = mpi.all_reduce(pAkw_orb[ish][sp])
pAkw[ish][sp] = pAkw_orb[ish][sp].trace(axis1=2, axis2=3)
mpi.barrier()
@ -931,8 +929,7 @@ class SumkDFTTools(SumkDFT):
# Collect data from mpi:
for ish in range(self.n_shells):
G_loc[ish] << mpi.all_reduce(
mpi.world, G_loc[ish], lambda x, y: x + y)
G_loc[ish] << mpi.all_reduce(G_loc[ish])
mpi.barrier()
# Symmetrize and rotate to local coord. system if needed:

7
python/triqs_dft_tools/sumk_dft_transport.py
View File

@ -674,8 +674,7 @@ def transport_distribution(sum_k, beta, directions=['xx'], energy_window=None, O
vel_R[v_i, v_i, dir_to_int[direction[1]]]), A_kw[isp][A_i, A_i, iw]).trace().real * sum_k.bz_weights[ik])
for direction in directions:
Gamma_w[direction] = (mpi.all_reduce(mpi.world, Gamma_w[direction],
lambda x, y: x + y) / sum_k.cell_vol / sum_k.n_symmetries)
Gamma_w[direction] = (mpi.all_reduce(Gamma_w[direction]) / sum_k.cell_vol / sum_k.n_symmetries)
return Gamma_w, omega, temp_Om_mesh
@ -778,7 +777,7 @@ def transport_coefficient(Gamma_w, omega, Om_mesh, spin_polarization, direction,
from scipy.integrate import simps, quad
if not (mpi.is_master_node()):
return
return None
if (Om_mesh[iq] == 0.0 or n == 0.0):
A = 0.0
@ -854,7 +853,7 @@ def conductivity_and_seebeck(Gamma_w, omega, Om_mesh, SP, directions, beta, meth
mpi.report('Computing optical conductivity and kinetic coefficients...')
if not (mpi.is_master_node()):
return
return None, None, None
n_q = Gamma_w[directions[0]].shape[0]

4
test/python/basis_transformation.py
View File

@ -73,10 +73,10 @@ for dmi in dm:
# Test convert_operator
SK = SumkDFT(hdf_file = 'SrVO3.ref.h5', use_dft_blocks=True)
BS = SK.block_structure
from triqs.operators.util import h_int_slater, U_matrix, t2g_submatrix, transform_U_matrix
from triqs.operators.util import h_int_slater, U_matrix_slater, t2g_submatrix, transform_U_matrix
U3x3 = t2g_submatrix(U_matrix(2, U_int=2, J_hund=0.2, basis='spheric'))
U3x3 = t2g_submatrix(U_matrix_slater(2, U_int=2, J_hund=0.2, basis='spheric'))
BS.transformation = [{'up':np.eye(3), 'down': np.eye(3)}]
H0 = h_int_slater(spin_names=['up','down'], n_orb=3, U_matrix=U3x3, off_diag=False)

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test/python/plovasp/converter/lunio3.ref.h5
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27
test/python/plovasp/converter/nio.cfg Normal file
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@ -0,0 +1,27 @@
[General]
BASENAME = converter/nio
[Group 1]
SHELLS = 1 2
EWINDOW = -9 2
NORMION = False
NORMALIZE = True
BANDS = 2 10
[Shell 1] # Ni d shell
LSHELL = 2
IONS = 1
CORR = True
TRANSFORM = 1.0 0.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0 0.0
0.0 0.0 1.0 0.0 0.0
0.0 0.0 0.0 1.0 0.0
0.0 0.0 0.0 0.0 1.0
[Shell 2] # O p shell
LSHELL = 1
IONS = 2
CORR = True
TRANSFORM = 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0

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test/python/plovasp/converter/nio.ref.h5 Normal file
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911
test/python/plovasp/converter/nio/DOSCAR Normal file
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@ -0,0 +1,911 @@
2 2 1 0
0.9063964E+01 0.2948635E-09 0.2948635E-09 0.2948635E-09 0.5000000E-15
1.000000000000000E-004
CAR
NiO
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3.500 0.2661E-02 0.1140E-01 0.1443E-01 0.1228E-01 0.2286E-01 0.2489E-01 0.6220E-01 0.2554E-01 0.5815E-01
3.543 0.2219E-02 0.9641E-02 0.1183E-01 0.1033E-01 0.2130E-01 0.2334E-01 0.5518E-01 0.2412E-01 0.5147E-01
3.587 0.1904E-02 0.8394E-02 0.1009E-01 0.8981E-02 0.1991E-01 0.2194E-01 0.4993E-01 0.2280E-01 0.4646E-01
3.630 0.1711E-02 0.7672E-02 0.9224E-02 0.8244E-02 0.1868E-01 0.2071E-01 0.4647E-01 0.2159E-01 0.4312E-01
3.673 0.1557E-02 0.7114E-02 0.8626E-02 0.7695E-02 0.1752E-01 0.1952E-01 0.4378E-01 0.2038E-01 0.4043E-01
3.717 0.1410E-02 0.6567E-02 0.8029E-02 0.7154E-02 0.1639E-01 0.1832E-01 0.4143E-01 0.1915E-01 0.3799E-01
3.760 0.1267E-02 0.6030E-02 0.7434E-02 0.6619E-02 0.1528E-01 0.1713E-01 0.3944E-01 0.1789E-01 0.3578E-01
3.803 0.1131E-02 0.5504E-02 0.6842E-02 0.6092E-02 0.1420E-01 0.1594E-01 0.3779E-01 0.1659E-01 0.3381E-01
3.847 0.1000E-02 0.4884E-02 0.6136E-02 0.5482E-02 0.1276E-01 0.1428E-01 0.3523E-01 0.1479E-01 0.3123E-01
3.890 0.8791E-03 0.4003E-02 0.5136E-02 0.4642E-02 0.1029E-01 0.1138E-01 0.2922E-01 0.1175E-01 0.2635E-01
3.933 0.7690E-03 0.3240E-02 0.4261E-02 0.3902E-02 0.8166E-02 0.8898E-02 0.2398E-01 0.9144E-02 0.2205E-01
3.977 0.6701E-03 0.2596E-02 0.3511E-02 0.3262E-02 0.6388E-02 0.6833E-02 0.1952E-01 0.6982E-02 0.1835E-01
4.020 0.5823E-03 0.2070E-02 0.2886E-02 0.2722E-02 0.4956E-02 0.5185E-02 0.1584E-01 0.5262E-02 0.1524E-01
4.063 0.5056E-03 0.1662E-02 0.2386E-02 0.2281E-02 0.3871E-02 0.3955E-02 0.1294E-01 0.3983E-02 0.1272E-01
4.107 0.4401E-03 0.1372E-02 0.2011E-02 0.1941E-02 0.3132E-02 0.3143E-02 0.1082E-01 0.3146E-02 0.1079E-01
4.150 0.3848E-03 0.1190E-02 0.1749E-02 0.1691E-02 0.2705E-02 0.2706E-02 0.9396E-02 0.2706E-02 0.9396E-02
4.193 0.3342E-03 0.1033E-02 0.1519E-02 0.1468E-02 0.2350E-02 0.2350E-02 0.8160E-02 0.2350E-02 0.8160E-02
4.237 0.2871E-03 0.8877E-03 0.1305E-02 0.1261E-02 0.2019E-02 0.2019E-02 0.7011E-02 0.2019E-02 0.7011E-02
4.280 0.2436E-03 0.7533E-03 0.1108E-02 0.1070E-02 0.1713E-02 0.1713E-02 0.5950E-02 0.1713E-02 0.5949E-02
4.323 0.2037E-03 0.6299E-03 0.9261E-03 0.8950E-03 0.1432E-02 0.1432E-02 0.4975E-02 0.1432E-02 0.4975E-02
4.367 0.1674E-03 0.5175E-03 0.7609E-03 0.7354E-03 0.1177E-02 0.1177E-02 0.4087E-02 0.1177E-02 0.4087E-02
4.410 0.1346E-03 0.4161E-03 0.6119E-03 0.5914E-03 0.9464E-03 0.9464E-03 0.3287E-02 0.9464E-03 0.3287E-02
4.453 0.1054E-03 0.3258E-03 0.4791E-03 0.4630E-03 0.7410E-03 0.7410E-03 0.2574E-02 0.7410E-03 0.2573E-02
4.497 0.7974E-04 0.2466E-03 0.3625E-03 0.3504E-03 0.5607E-03 0.5608E-03 0.1948E-02 0.5608E-03 0.1947E-02
4.540 0.5767E-04 0.1783E-03 0.2622E-03 0.2534E-03 0.4055E-03 0.4056E-03 0.1409E-02 0.4056E-03 0.1408E-02
4.583 0.3917E-04 0.1211E-03 0.1781E-03 0.1721E-03 0.2754E-03 0.2754E-03 0.9566E-03 0.2754E-03 0.9566E-03
4.627 0.2423E-04 0.7493E-04 0.1102E-03 0.1065E-03 0.1704E-03 0.1704E-03 0.5919E-03 0.1704E-03 0.5918E-03
4.670 0.1286E-04 0.3979E-04 0.5851E-04 0.5654E-04 0.9049E-04 0.9050E-04 0.3143E-03 0.9050E-04 0.3143E-03
4.713 0.5066E-05 0.1568E-04 0.2305E-04 0.2228E-04 0.3565E-04 0.3565E-04 0.1238E-03 0.3565E-04 0.1238E-03
4.757 0.8374E-06 0.2594E-05 0.3816E-05 0.3687E-05 0.5900E-05 0.5901E-05 0.2050E-04 0.5901E-05 0.2049E-04
4.800 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.843 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.887 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.930 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.973 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.017 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.060 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.103 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.147 0.5341E-05 0.9267E-06 0.9263E-06 0.9262E-06 0.5517E-03 0.5519E-03 0.1223E-04 0.5513E-03 0.1223E-04
5.190 0.2455E-04 0.4260E-05 0.4259E-05 0.4259E-05 0.2536E-02 0.2537E-02 0.5621E-04 0.2535E-02 0.5621E-04
5.233 0.5775E-04 0.1002E-04 0.1002E-04 0.1002E-04 0.5965E-02 0.5966E-02 0.1322E-03 0.5964E-02 0.1322E-03
5.277 0.1049E-03 0.1820E-04 0.1820E-04 0.1820E-04 0.1084E-01 0.1084E-01 0.2402E-03 0.1084E-01 0.2402E-03
5.320 0.1661E-03 0.2881E-04 0.2881E-04 0.2881E-04 0.1716E-01 0.1716E-01 0.3802E-03 0.1715E-01 0.3802E-03
5.363 0.2408E-03 0.4189E-04 0.4188E-04 0.4188E-04 0.2490E-01 0.2490E-01 0.5520E-03 0.2489E-01 0.5519E-03
5.407 0.3248E-03 0.5781E-04 0.5781E-04 0.5780E-04 0.3384E-01 0.3384E-01 0.7520E-03 0.3383E-01 0.7520E-03
5.450 0.4170E-03 0.7668E-04 0.7668E-04 0.7667E-04 0.4393E-01 0.4393E-01 0.9795E-03 0.4392E-01 0.9795E-03
5.493 0.5174E-03 0.9850E-04 0.9850E-04 0.9849E-04 0.5516E-01 0.5516E-01 0.1234E-02 0.5515E-01 0.1234E-02
5.537 0.6260E-03 0.1233E-03 0.1233E-03 0.1233E-03 0.6754E-01 0.6754E-01 0.1517E-02 0.6753E-01 0.1517E-02
5.580 0.7427E-03 0.1510E-03 0.1510E-03 0.1510E-03 0.8106E-01 0.8106E-01 0.1827E-02 0.8105E-01 0.1827E-02
5.623 0.8677E-03 0.1817E-03 0.1817E-03 0.1816E-03 0.9573E-01 0.9573E-01 0.2164E-02 0.9572E-01 0.2164E-02
5.667 0.1001E-02 0.2153E-03 0.2153E-03 0.2153E-03 0.1115E+00 0.1115E+00 0.2529E-02 0.1115E+00 0.2529E-02
5.710 0.1142E-02 0.2518E-03 0.2518E-03 0.2518E-03 0.1285E+00 0.1285E+00 0.2921E-02 0.1285E+00 0.2921E-02
5.753 0.1292E-02 0.2914E-03 0.2914E-03 0.2913E-03 0.1466E+00 0.1466E+00 0.3341E-02 0.1466E+00 0.3341E-02
5.797 0.1449E-02 0.3338E-03 0.3338E-03 0.3338E-03 0.1658E+00 0.1659E+00 0.3788E-02 0.1658E+00 0.3788E-02
5.840 0.1639E-02 0.3818E-03 0.3818E-03 0.3818E-03 0.1852E+00 0.1852E+00 0.4817E-02 0.1852E+00 0.4817E-02
5.883 0.1841E-02 0.4289E-03 0.4291E-03 0.4292E-03 0.2096E+00 0.2101E+00 0.6449E-02 0.2084E+00 0.6388E-02
5.927 0.2057E-02 0.4751E-03 0.4759E-03 0.4760E-03 0.2422E+00 0.2442E+00 0.8840E-02 0.2379E+00 0.8613E-02
5.970 0.2289E-02 0.5202E-03 0.5220E-03 0.5223E-03 0.2831E+00 0.2875E+00 0.1199E-01 0.2736E+00 0.1149E-01
6.013 0.2536E-02 0.5643E-03 0.5674E-03 0.5680E-03 0.3322E+00 0.3400E+00 0.1590E-01 0.3157E+00 0.1503E-01
6.057 0.2796E-02 0.6090E-03 0.6138E-03 0.6147E-03 0.3892E+00 0.4012E+00 0.2056E-01 0.3635E+00 0.1920E-01
6.100 0.3014E-02 0.6655E-03 0.6726E-03 0.6739E-03 0.4468E+00 0.4638E+00 0.2583E-01 0.4101E+00 0.2389E-01
6.143 0.3215E-02 0.7190E-03 0.7271E-03 0.7286E-03 0.5037E+00 0.5221E+00 0.3349E-01 0.4569E+00 0.3111E-01
6.187 0.3410E-02 0.7702E-03 0.7771E-03 0.7785E-03 0.5590E+00 0.5734E+00 0.4430E-01 0.5043E+00 0.4172E-01
6.230 0.3597E-02 0.8193E-03 0.8228E-03 0.8238E-03 0.6127E+00 0.6176E+00 0.5827E-01 0.5523E+00 0.5572E-01
6.273 0.3776E-02 0.9060E-03 0.9040E-03 0.9041E-03 0.6720E+00 0.6620E+00 0.7665E-01 0.6081E+00 0.7437E-01
6.317 0.3965E-02 0.9997E-03 0.9902E-03 0.9892E-03 0.7052E+00 0.6856E+00 0.9537E-01 0.6490E+00 0.9355E-01
6.360 0.4234E-02 0.1083E-02 0.1064E-02 0.1062E-02 0.6901E+00 0.6842E+00 0.1090E+00 0.6615E+00 0.1076E+00
6.403 0.4562E-02 0.1166E-02 0.1135E-02 0.1130E-02 0.7128E+00 0.7153E+00 0.1271E+00 0.7040E+00 0.1260E+00
6.447 0.4953E-02 0.1250E-02 0.1204E-02 0.1197E-02 0.7613E+00 0.7667E+00 0.1494E+00 0.7656E+00 0.1485E+00
6.490 0.5388E-02 0.1356E-02 0.1296E-02 0.1286E-02 0.8232E+00 0.8279E+00 0.1766E+00 0.8278E+00 0.1760E+00
6.533 0.5918E-02 0.1475E-02 0.1402E-02 0.1388E-02 0.8927E+00 0.8963E+00 0.2100E+00 0.8938E+00 0.2095E+00
6.577 0.6647E-02 0.1579E-02 0.1493E-02 0.1475E-02 0.9791E+00 0.9817E+00 0.2512E+00 0.9781E+00 0.2509E+00
6.620 0.9194E-02 0.1679E-02 0.1581E-02 0.1560E-02 0.1310E+01 0.1315E+01 0.3319E+00 0.1292E+01 0.3306E+00
6.663 0.9911E-02 0.1519E-02 0.1412E-02 0.1386E-02 0.1330E+01 0.1339E+01 0.3653E+00 0.1283E+01 0.3623E+00
6.707 0.7699E-02 0.1153E-02 0.1038E-02 0.1008E-02 0.9034E+00 0.9165E+00 0.3396E+00 0.8265E+00 0.3345E+00
6.750 0.8491E-02 0.1405E-02 0.1258E-02 0.1219E-02 0.9012E+00 0.9059E+00 0.5292E+00 0.8701E+00 0.5269E+00
6.793 0.1009E-01 0.1678E-02 0.1520E-02 0.1475E-02 0.1028E+01 0.1025E+01 0.6947E+00 0.1043E+01 0.6947E+00
6.837 0.1557E-01 0.2066E-02 0.1902E-02 0.1851E-02 0.1519E+01 0.1509E+01 0.7831E+00 0.1569E+01 0.7847E+00
6.880 0.2401E-01 0.2858E-02 0.2687E-02 0.2627E-02 0.2422E+01 0.2407E+01 0.9050E+00 0.2498E+01 0.9078E+00
6.923 0.2388E-01 0.3212E-02 0.3050E-02 0.2979E-02 0.2399E+01 0.2385E+01 0.7686E+00 0.2475E+01 0.7708E+00
6.967 0.2089E-01 0.3377E-02 0.3230E-02 0.3145E-02 0.1702E+01 0.1700E+01 0.5152E+00 0.1704E+01 0.5122E+00
7.010 0.2208E-01 0.3525E-02 0.3391E-02 0.3289E-02 0.1304E+01 0.1308E+01 0.3840E+00 0.1276E+01 0.3787E+00
7.053 0.2524E-01 0.3732E-02 0.3620E-02 0.3497E-02 0.1210E+01 0.1213E+01 0.3387E+00 0.1187E+01 0.3332E+00
7.097 0.3106E-01 0.2914E-02 0.2800E-02 0.2649E-02 0.7397E+00 0.7444E+00 0.9792E-01 0.7159E+00 0.9218E-01
7.140 0.4216E-01 0.4014E-02 0.3850E-02 0.3657E-02 0.1178E+01 0.1189E+01 0.2766E+00 0.1126E+01 0.2708E+00
7.183 0.8297E-01 0.9446E-02 0.9193E-02 0.8961E-02 0.3294E+01 0.3339E+01 0.8983E+00 0.3083E+01 0.8928E+00
7.227 0.1309E+00 0.1308E-01 0.1331E-01 0.1316E-01 0.4492E+01 0.4474E+01 0.4061E+00 0.4595E+01 0.4014E+00
7.270 0.1527E-01 0.4716E-02 0.5021E-02 0.4895E-02 0.3069E+00 0.2791E+00 0.3509E+00 0.4560E+00 0.3477E+00
7.313 0.1570E-01 0.7053E-02 0.7471E-02 0.7396E-02 0.3323E+00 0.2967E+00 0.5313E+00 0.5216E+00 0.5302E+00
7.357 0.2400E-01 0.9960E-02 0.1052E-01 0.1052E-01 0.4566E+00 0.4155E+00 0.7640E+00 0.6748E+00 0.7656E+00
7.400 0.3098E-01 0.1186E-01 0.1245E-01 0.1250E-01 0.5136E+00 0.4767E+00 0.9344E+00 0.7119E+00 0.9287E+00
7.443 0.3334E-01 0.1101E-01 0.1138E-01 0.1139E-01 0.4094E+00 0.3932E+00 0.9345E+00 0.5001E+00 0.9277E+00
7.487 0.3397E-01 0.1050E-01 0.1076E-01 0.1075E-01 0.3152E+00 0.3052E+00 0.9151E+00 0.3707E+00 0.9075E+00
7.530 0.3472E-01 0.1053E-01 0.1068E-01 0.1066E-01 0.2537E+00 0.2488E+00 0.9467E+00 0.2806E+00 0.9387E+00
7.573 0.3287E-01 0.9914E-02 0.9981E-02 0.9945E-02 0.1797E+00 0.1791E+00 0.9265E+00 0.1818E+00 0.9185E+00
7.617 0.2903E-01 0.8809E-02 0.8870E-02 0.8837E-02 0.1269E+00 0.1267E+00 0.7797E+00 0.1266E+00 0.7717E+00
7.660 0.2734E-01 0.8532E-02 0.8594E-02 0.8567E-02 0.1081E+00 0.1079E+00 0.7176E+00 0.1079E+00 0.7097E+00
7.703 0.2679E-01 0.8610E-02 0.8674E-02 0.8652E-02 0.1012E+00 0.1011E+00 0.6977E+00 0.1010E+00 0.6901E+00
7.747 0.2635E-01 0.8690E-02 0.8755E-02 0.8738E-02 0.9395E-01 0.9380E-01 0.6878E+00 0.9369E-01 0.6803E+00
7.790 0.2610E-01 0.8779E-02 0.8845E-02 0.8833E-02 0.8625E-01 0.8612E-01 0.6889E+00 0.8599E-01 0.6817E+00
7.833 0.2651E-01 0.8899E-02 0.8965E-02 0.8958E-02 0.7811E-01 0.7800E-01 0.7010E+00 0.7785E-01 0.6942E+00
7.877 0.2648E-01 0.8942E-02 0.9008E-02 0.9006E-02 0.6942E-01 0.6933E-01 0.7064E+00 0.6916E-01 0.6999E+00
7.920 0.2603E-01 0.8909E-02 0.8974E-02 0.8978E-02 0.6020E-01 0.6013E-01 0.7050E+00 0.5994E-01 0.6989E+00
7.963 0.2611E-01 0.8946E-02 0.9010E-02 0.9019E-02 0.5436E-01 0.5431E-01 0.7097E+00 0.5411E-01 0.7040E+00
8.007 0.2623E-01 0.8998E-02 0.9061E-02 0.9075E-02 0.4994E-01 0.4990E-01 0.7151E+00 0.4969E-01 0.7097E+00
8.050 0.2610E-01 0.9025E-02 0.9086E-02 0.9105E-02 0.4577E-01 0.4575E-01 0.7176E+00 0.4552E-01 0.7122E+00
8.093 0.2573E-01 0.9027E-02 0.9085E-02 0.9109E-02 0.4187E-01 0.4185E-01 0.7171E+00 0.4161E-01 0.7116E+00
8.137 0.2512E-01 0.9003E-02 0.9058E-02 0.9088E-02 0.3822E-01 0.3820E-01 0.7136E+00 0.3796E-01 0.7079E+00
8.180 0.2427E-01 0.8954E-02 0.9006E-02 0.9041E-02 0.3483E-01 0.3481E-01 0.7071E+00 0.3456E-01 0.7011E+00
8.223 0.2305E-01 0.8923E-02 0.8970E-02 0.9011E-02 0.3171E-01 0.3170E-01 0.7008E+00 0.3143E-01 0.6942E+00
8.267 0.2170E-01 0.8882E-02 0.8924E-02 0.8971E-02 0.2887E-01 0.2885E-01 0.6949E+00 0.2858E-01 0.6877E+00
8.310 0.2029E-01 0.8809E-02 0.8843E-02 0.8896E-02 0.2628E-01 0.2625E-01 0.6883E+00 0.2599E-01 0.6805E+00
8.353 0.1916E-01 0.9045E-02 0.9071E-02 0.9130E-02 0.2407E-01 0.2403E-01 0.7027E+00 0.2377E-01 0.6944E+00
8.397 0.1797E-01 0.9417E-02 0.9432E-02 0.9499E-02 0.2220E-01 0.2215E-01 0.7317E+00 0.2190E-01 0.7227E+00
8.440 0.1607E-01 0.9288E-02 0.9292E-02 0.9366E-02 0.2048E-01 0.2042E-01 0.7364E+00 0.2018E-01 0.7269E+00
8.483 0.1345E-01 0.8659E-02 0.8649E-02 0.8731E-02 0.1891E-01 0.1884E-01 0.7170E+00 0.1862E-01 0.7067E+00
8.527 0.1198E-01 0.8147E-02 0.8121E-02 0.8211E-02 0.1772E-01 0.1766E-01 0.7108E+00 0.1745E-01 0.7009E+00
8.570 0.1178E-01 0.7956E-02 0.7913E-02 0.8013E-02 0.1681E-01 0.1682E-01 0.7182E+00 0.1663E-01 0.7113E+00
8.613 0.1133E-01 0.7650E-02 0.7587E-02 0.7698E-02 0.1592E-01 0.1603E-01 0.7077E+00 0.1586E-01 0.7052E+00
8.657 0.9953E-02 0.6997E-02 0.6917E-02 0.7037E-02 0.1459E-01 0.1490E-01 0.6621E+00 0.1474E-01 0.6684E+00
8.700 0.8275E-02 0.6215E-02 0.6133E-02 0.6255E-02 0.1318E-01 0.1370E-01 0.6005E+00 0.1352E-01 0.6154E+00
8.743 0.6729E-02 0.5457E-02 0.5376E-02 0.5497E-02 0.1181E-01 0.1248E-01 0.5389E+00 0.1230E-01 0.5607E+00
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1.333 0.8179E-02 0.5364E-01 0.5364E-01 0.5364E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
1.377 0.7607E-02 0.4884E-01 0.4884E-01 0.4884E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
1.420 0.7099E-02 0.4461E-01 0.4461E-01 0.4461E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
1.463 0.6656E-02 0.4094E-01 0.4094E-01 0.4094E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
1.507 0.6278E-02 0.3783E-01 0.3783E-01 0.3783E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
1.550 0.5964E-02 0.3529E-01 0.3529E-01 0.3529E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
1.593 0.5714E-02 0.3332E-01 0.3332E-01 0.3332E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
1.637 0.5529E-02 0.3195E-01 0.3195E-01 0.3195E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
1.680 0.5407E-02 0.3403E-01 0.3403E-01 0.3403E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
1.723 0.5302E-02 0.4082E-01 0.4082E-01 0.4082E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
1.767 0.5202E-02 0.5222E-01 0.5222E-01 0.5222E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
1.810 0.5106E-02 0.6822E-01 0.6822E-01 0.6822E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
1.853 0.5015E-02 0.8884E-01 0.8883E-01 0.8884E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
1.897 0.4929E-02 0.1141E+00 0.1141E+00 0.1141E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
1.940 0.4848E-02 0.1439E+00 0.1439E+00 0.1439E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
1.983 0.4766E-02 0.1712E+00 0.1712E+00 0.1712E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.027 0.4683E-02 0.1969E+00 0.1969E+00 0.1969E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.070 0.4598E-02 0.2213E+00 0.2213E+00 0.2213E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.113 0.4512E-02 0.2444E+00 0.2444E+00 0.2444E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.157 0.4425E-02 0.2663E+00 0.2663E+00 0.2663E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.200 0.4337E-02 0.2869E+00 0.2869E+00 0.2869E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.243 0.4248E-02 0.3062E+00 0.3062E+00 0.3062E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.287 0.4156E-02 0.3411E+00 0.3303E+00 0.3309E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.330 0.4062E-02 0.3780E+00 0.3473E+00 0.3488E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.373 0.3968E-02 0.3875E+00 0.3437E+00 0.3459E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.417 0.3890E-02 0.3823E+00 0.3312E+00 0.3345E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.460 0.4066E-02 0.4503E+00 0.3962E+00 0.4021E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.503 0.4267E-02 0.5764E+00 0.5302E+00 0.5397E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.547 0.4186E-02 0.7136E+00 0.6967E+00 0.7104E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.590 0.4166E-02 0.1159E+01 0.1186E+01 0.1202E+01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.633 0.4057E-02 0.1204E+01 0.1234E+01 0.1252E+01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.677 0.3633E-02 0.6988E+00 0.6893E+00 0.7105E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.720 0.3338E-02 0.5739E+00 0.5522E+00 0.5746E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.763 0.3142E-02 0.5455E+00 0.5154E+00 0.5382E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.807 0.2938E-02 0.5209E+00 0.4864E+00 0.5087E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.850 0.2725E-02 0.5000E+00 0.4647E+00 0.4857E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.893 0.2500E-02 0.4790E+00 0.4447E+00 0.4637E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.937 0.2260E-02 0.4567E+00 0.4240E+00 0.4403E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2.980 0.2006E-02 0.4331E+00 0.4027E+00 0.4156E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.023 0.1788E-02 0.4078E+00 0.3811E+00 0.3899E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.067 0.1593E-02 0.3619E+00 0.3337E+00 0.3431E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.110 0.1506E-02 0.3431E+00 0.3247E+00 0.3283E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.153 0.1421E-02 0.3255E+00 0.3180E+00 0.3152E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.197 0.1333E-02 0.3078E+00 0.3112E+00 0.3021E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.240 0.1245E-02 0.2889E+00 0.3003E+00 0.2871E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.283 0.1160E-02 0.2689E+00 0.2855E+00 0.2702E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.327 0.1077E-02 0.2479E+00 0.2667E+00 0.2515E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.370 0.9595E-03 0.2156E+00 0.2493E+00 0.2266E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.413 0.8776E-03 0.1950E+00 0.2294E+00 0.2065E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.457 0.8022E-03 0.1749E+00 0.2078E+00 0.1864E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.500 0.7331E-03 0.1554E+00 0.1845E+00 0.1662E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.543 0.6705E-03 0.1375E+00 0.1615E+00 0.1472E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.587 0.6145E-03 0.1240E+00 0.1450E+00 0.1332E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.630 0.5649E-03 0.1151E+00 0.1355E+00 0.1244E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.673 0.5186E-03 0.1077E+00 0.1281E+00 0.1173E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.717 0.4739E-03 0.1006E+00 0.1209E+00 0.1106E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.760 0.4310E-03 0.9371E-01 0.1140E+00 0.1041E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.803 0.3898E-03 0.8705E-01 0.1072E+00 0.9796E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.847 0.3504E-03 0.7913E-01 0.9910E-01 0.9081E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.890 0.3134E-03 0.6729E-01 0.8654E-01 0.8008E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.933 0.2791E-03 0.5683E-01 0.7521E-01 0.7030E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3.977 0.2475E-03 0.4775E-01 0.6510E-01 0.6147E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.020 0.2186E-03 0.4004E-01 0.5622E-01 0.5359E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.063 0.1923E-03 0.3371E-01 0.4856E-01 0.4666E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.107 0.1688E-03 0.2876E-01 0.4212E-01 0.4068E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.150 0.1478E-03 0.2507E-01 0.3681E-01 0.3558E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.193 0.1283E-03 0.2177E-01 0.3197E-01 0.3090E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.237 0.1103E-03 0.1871E-01 0.2747E-01 0.2655E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.280 0.9357E-04 0.1587E-01 0.2331E-01 0.2253E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.323 0.7824E-04 0.1327E-01 0.1949E-01 0.1884E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.367 0.6428E-04 0.1091E-01 0.1601E-01 0.1548E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.410 0.5169E-04 0.8770E-02 0.1288E-01 0.1245E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.453 0.4047E-04 0.6867E-02 0.1008E-01 0.9745E-02 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.497 0.3063E-04 0.5196E-02 0.7629E-02 0.7374E-02 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.540 0.2215E-04 0.3758E-02 0.5518E-02 0.5333E-02 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.583 0.1504E-04 0.2552E-02 0.3748E-02 0.3622E-02 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.627 0.9306E-05 0.1579E-02 0.2319E-02 0.2241E-02 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.670 0.4941E-05 0.8385E-03 0.1231E-02 0.1190E-02 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.713 0.1946E-05 0.3303E-03 0.4851E-03 0.4688E-03 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.757 0.3216E-06 0.5466E-04 0.8031E-04 0.7759E-04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.800 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.843 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.887 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.930 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4.973 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.017 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.060 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.103 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.147 0.1879E-05 0.2797E-04 0.2796E-04 0.2796E-04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.190 0.8639E-05 0.1286E-03 0.1286E-03 0.1285E-03 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.233 0.2032E-04 0.3024E-03 0.3024E-03 0.3023E-03 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.277 0.3692E-04 0.5494E-03 0.5494E-03 0.5494E-03 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.320 0.5844E-04 0.8697E-03 0.8696E-03 0.8696E-03 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.363 0.8483E-04 0.1263E-02 0.1263E-02 0.1263E-02 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.407 0.1156E-03 0.1729E-02 0.1728E-02 0.1728E-02 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.450 0.1507E-03 0.2266E-02 0.2266E-02 0.2266E-02 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.493 0.1901E-03 0.2875E-02 0.2875E-02 0.2875E-02 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.537 0.2338E-03 0.3556E-02 0.3556E-02 0.3556E-02 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.580 0.2818E-03 0.4309E-02 0.4309E-02 0.4309E-02 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.623 0.3341E-03 0.5134E-02 0.5134E-02 0.5134E-02 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.667 0.3906E-03 0.6031E-02 0.6031E-02 0.6031E-02 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.710 0.4515E-03 0.7000E-02 0.7000E-02 0.7000E-02 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.753 0.5166E-03 0.8041E-02 0.8040E-02 0.8040E-02 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.797 0.5861E-03 0.9153E-02 0.9153E-02 0.9153E-02 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.840 0.6994E-03 0.1045E-01 0.1045E-01 0.1045E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.883 0.8414E-03 0.1177E-01 0.1177E-01 0.1177E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.927 0.1012E-02 0.1312E-01 0.1313E-01 0.1313E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
5.970 0.1212E-02 0.1449E-01 0.1453E-01 0.1453E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.013 0.1440E-02 0.1590E-01 0.1596E-01 0.1597E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.057 0.1696E-02 0.1737E-01 0.1745E-01 0.1747E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.100 0.1950E-02 0.1896E-01 0.1909E-01 0.1911E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.143 0.2213E-02 0.2048E-01 0.2059E-01 0.2061E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.187 0.2489E-02 0.2196E-01 0.2198E-01 0.2199E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.230 0.2779E-02 0.2340E-01 0.2326E-01 0.2325E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.273 0.3170E-02 0.2550E-01 0.2513E-01 0.2508E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.317 0.3641E-02 0.2766E-01 0.2698E-01 0.2688E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.360 0.4235E-02 0.2959E-01 0.2854E-01 0.2840E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.403 0.4903E-02 0.3177E-01 0.3031E-01 0.3009E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.447 0.5645E-02 0.3421E-01 0.3227E-01 0.3198E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.490 0.6458E-02 0.3751E-01 0.3512E-01 0.3474E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.533 0.7358E-02 0.4133E-01 0.3854E-01 0.3808E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.577 0.8477E-02 0.4523E-01 0.4207E-01 0.4152E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.620 0.1188E-01 0.5197E-01 0.4858E-01 0.4796E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.663 0.1143E-01 0.4763E-01 0.4411E-01 0.4343E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.707 0.6264E-02 0.3169E-01 0.2809E-01 0.2735E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.750 0.8170E-02 0.2927E-01 0.2517E-01 0.2429E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.793 0.1272E-01 0.3321E-01 0.2862E-01 0.2759E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.837 0.1776E-01 0.4994E-01 0.4490E-01 0.4371E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.880 0.2338E-01 0.7652E-01 0.7104E-01 0.6963E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.923 0.1834E-01 0.8303E-01 0.7755E-01 0.7592E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
6.967 0.1001E-01 0.8059E-01 0.7603E-01 0.7426E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.010 0.7790E-02 0.8514E-01 0.8166E-01 0.7971E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.053 0.7380E-02 0.9152E-01 0.8933E-01 0.8717E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.097 0.6440E-02 0.9326E-01 0.9230E-01 0.8982E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.140 0.1804E-01 0.1207E+00 0.1201E+00 0.1171E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.183 0.5900E-01 0.2486E+00 0.2473E+00 0.2437E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.227 0.1709E-01 0.3502E+00 0.3583E+00 0.3562E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.270 0.8290E-02 0.6142E-01 0.7102E-01 0.6926E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.313 0.1429E-01 0.7493E-01 0.8645E-01 0.8537E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.357 0.2347E-01 0.1017E+00 0.1153E+00 0.1152E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.400 0.3386E-01 0.1206E+00 0.1341E+00 0.1346E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.443 0.4411E-01 0.1142E+00 0.1231E+00 0.1225E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.487 0.5144E-01 0.1083E+00 0.1147E+00 0.1134E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.530 0.5782E-01 0.1055E+00 0.1097E+00 0.1080E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.573 0.6078E-01 0.9618E-01 0.9836E-01 0.9630E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.617 0.4796E-01 0.9087E-01 0.9291E-01 0.9088E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.660 0.4308E-01 0.9029E-01 0.9237E-01 0.9042E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.703 0.4125E-01 0.9202E-01 0.9412E-01 0.9226E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.747 0.4016E-01 0.9363E-01 0.9575E-01 0.9398E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.790 0.3981E-01 0.9528E-01 0.9740E-01 0.9574E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.833 0.3960E-01 0.9776E-01 0.9986E-01 0.9831E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.877 0.3900E-01 0.9941E-01 0.1015E+00 0.1001E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.920 0.3799E-01 0.1002E+00 0.1023E+00 0.1010E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
7.963 0.3736E-01 0.1021E+00 0.1040E+00 0.1029E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.007 0.3677E-01 0.1042E+00 0.1061E+00 0.1051E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.050 0.3598E-01 0.1061E+00 0.1080E+00 0.1070E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.093 0.3499E-01 0.1077E+00 0.1098E+00 0.1088E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.137 0.3380E-01 0.1092E+00 0.1114E+00 0.1103E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.180 0.3242E-01 0.1104E+00 0.1127E+00 0.1116E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.223 0.3069E-01 0.1128E+00 0.1152E+00 0.1140E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.267 0.2885E-01 0.1159E+00 0.1185E+00 0.1171E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.310 0.2702E-01 0.1191E+00 0.1219E+00 0.1204E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.353 0.2538E-01 0.1272E+00 0.1301E+00 0.1285E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.397 0.2368E-01 0.1397E+00 0.1428E+00 0.1410E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.440 0.2144E-01 0.1489E+00 0.1522E+00 0.1502E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.483 0.1867E-01 0.1548E+00 0.1582E+00 0.1560E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.527 0.1599E-01 0.1623E+00 0.1656E+00 0.1636E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.570 0.1416E-01 0.1693E+00 0.1718E+00 0.1705E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.613 0.1302E-01 0.1704E+00 0.1718E+00 0.1717E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.657 0.1182E-01 0.1637E+00 0.1630E+00 0.1651E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.700 0.1003E-01 0.1525E+00 0.1497E+00 0.1540E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.743 0.8355E-02 0.1405E+00 0.1360E+00 0.1421E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.787 0.6827E-02 0.1280E+00 0.1222E+00 0.1296E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.830 0.5450E-02 0.1149E+00 0.1082E+00 0.1165E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.873 0.4224E-02 0.1014E+00 0.9417E-01 0.1029E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.917 0.3150E-02 0.8728E-01 0.8000E-01 0.8871E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
8.960 0.2226E-02 0.7266E-01 0.6571E-01 0.7395E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.003 0.1454E-02 0.5751E-01 0.5130E-01 0.5861E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.047 0.8326E-03 0.4184E-01 0.3678E-01 0.4270E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.090 0.3623E-03 0.2564E-01 0.2213E-01 0.2622E-01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.133 0.4313E-04 0.8917E-02 0.7368E-02 0.9168E-02 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.177 0.2700E-05 0.6664E-03 0.5480E-03 0.6855E-03 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.220 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.263 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.307 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.350 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.393 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.437 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.480 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.523 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.567 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.610 0.1057E-05 0.2535E-06 0.2535E-06 0.2535E-06 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.653 0.1441E-04 0.3456E-05 0.3456E-05 0.3456E-05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.697 0.4310E-04 0.1033E-04 0.1033E-04 0.1033E-04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.740 0.8711E-04 0.2089E-04 0.2089E-04 0.2089E-04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.783 0.1465E-03 0.3511E-04 0.3511E-04 0.3511E-04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.827 0.2211E-03 0.5301E-04 0.5301E-04 0.5301E-04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.870 0.3111E-03 0.7459E-04 0.7459E-04 0.7459E-04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.913 0.4164E-03 0.9984E-04 0.9984E-04 0.9984E-04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
9.957 0.5371E-03 0.1288E-03 0.1288E-03 0.1288E-03 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
10.000 0.6731E-03 0.1614E-03 0.1614E-03 0.1614E-03 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00

1517
test/python/plovasp/converter/nio/IBZKPT Normal file
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4
test/python/plovasp/converter/nio/KPOINTS Normal file
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@ -0,0 +1,4 @@
Automatically generated mesh
0
Gamma
6 6 6

51850
test/python/plovasp/converter/nio/LOCPROJ Normal file
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10
test/python/plovasp/converter/nio/POSCAR Normal file
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@ -0,0 +1,10 @@
NiO
4.17 #taken from 9x9x9 with sigma=0.2 ismear=2
+0.0000000000 +0.5000000000 +0.5000000000
+0.5000000000 +0.0000000000 +0.5000000000
+0.5000000000 +0.5000000000 +0.0000000000
Ni O
1 1
Direct
+0.0000000000 +0.0000000000 +0.0000000000
+0.5000000000 +0.5000000000 +0.5000000000

5063
test/python/plovasp/converter/nio/POTCAR Normal file
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BIN
test/python/plovasp/converter/pg_output.ref.h5
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43
test/python/plovasp/converter/test_converter_nio.py Normal file
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@ -0,0 +1,43 @@
import os
import rpath
_rpath = os.path.dirname(rpath.__file__) + '/'
from triqs_dft_tools.converters.plovasp.converter import generate_and_output_as_text
from triqs_dft_tools.converters import VaspConverter
import mytest
################################################################################
#
# TestConverterNiO
#
################################################################################
class TestConverterNiO(mytest.MyTestCase):
"""
Function:
def generate_and_output_as_text(pars, el_struct)
and
VaspConverter
Scenarios:
- Parse the config file and produce a correct h5-file for DFTTools.
In this case we also test that two correlated shells are converted correctly.
"""
# Scenario 1
def test_convert_nio(self):
generate_and_output_as_text(_rpath + 'nio.cfg', _rpath + 'nio/')
test_file = _rpath + 'nio.test.h5'
converter = VaspConverter(filename=_rpath + 'nio',
hdf_filename=test_file)
converter.convert_dft_input()
expected_file = _rpath + 'nio.ref.h5'
self.assertH5FileEqual(test_file, expected_file)
if __name__ == '__main__':
import unittest
unittest.main(verbosity=2, buffer=False)

8
test/python/srvo3_transp.py
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@ -36,7 +36,7 @@ Converter = Wien2kConverter(filename='SrVO3', repacking=True)
Converter.convert_dft_input()
Converter.convert_transport_input()
with HDFArchive('SrVO3_Sigma_transport.h5', 'a') as ar:
with HDFArchive('SrVO3_Sigma_transport.h5', 'r') as ar:
Sigma = ar['dmft_transp_input']['Sigma_w']
SK = SumkDFTTools(hdf_file='SrVO3.ref.h5', mesh=Sigma.mesh, use_dft_blocks=True)
SK.set_Sigma([Sigma])
@ -47,14 +47,14 @@ SK = init_spectroscopy(SK, code='wien2k')
Gamma_w, omega, Om_mesh = transport_distribution(SK, directions=['xx'], broadening=0.0, energy_window=[-0.3,0.3],
Om_mesh=[0.00, 0.02], beta=beta, with_Sigma=True, code='wien2k')
#SK.save(['Gamma_w','Om_meshr','omega','directions'])
#SK.load(['Gamma_w','Om_meshr','omega','directions'])
# SK.save(['Gamma_w','Om_meshr','omega','directions'])
# SK.load(['Gamma_w','Om_meshr','omega','directions'])
optic_cond, seebeck, kappa = conductivity_and_seebeck(Gamma_w, omega, Om_mesh, SK.SP, ['xx'], beta=beta)
output_dict = {'seebeck': seebeck, 'optic_cond': optic_cond, 'kappa': kappa}
write_output_to_hdf(SK, output_dict, 'transp_output')
# comparison of the output transport data
if mpi.is_master_node():
write_output_to_hdf(SK, output_dict, 'transp_output')
out = HDFArchive('SrVO3.ref.h5','r')
ref = HDFArchive('srvo3_transp.ref.h5', 'r')
h5diff.compare('', out['transp_output'], ref['transp_output'], 0, 1e-8)