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[transport] Add transport test to CMakeLists.txt

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Manuel Zingl 2014-12-01 15:03:31 +01:00 committed by Priyanka Seth
parent 5c1783f692
commit 6f6c8d1c56
2 changed files with 10 additions and 8 deletions
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15
python/sumk_dft_tools.py
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@ -590,7 +590,7 @@ class SumkDFTTools(SumkDFT):
def fermidis(self, x): def fermidis(self, x):
return 1.0/(numpy.exp(x)+1) return 1.0/(numpy.exp(x)+1)
def transport_distribution(self, dir_list=[(0,0)], broadening=0.01, energywindow=None, Om_mesh=[0.0], beta=40, DFT_only=False, n_om=None, res_subgrp='transp_output'): def transport_distribution(self, dir_list=[(0,0)], broadening=0.01, energywindow=None, Om_mesh=[0.0], beta=40, DFT_only=False, n_om=None, save_hdf=True, res_subgrp='transp_output'):
"""calculate Tr A(k,w) v(k) A(k, w+q) v(k) and optics. """calculate Tr A(k,w) v(k) A(k, w+q) v(k) and optics.
energywindow: regime for omega integral energywindow: regime for omega integral
Om_mesh: contains the frequencies of the optic conductivitity. Om_mesh is repinned to the self-energy mesh Om_mesh: contains the frequencies of the optic conductivitity. Om_mesh is repinned to the self-energy mesh
@ -696,7 +696,7 @@ class SumkDFTTools(SumkDFT):
Annkw = [numpy.zeros((self.n_orbitals[ik][isp], self.n_orbitals[ik][isp], n_om), dtype=numpy.complex_) for isp in range(self.n_spin_blocks_input)] Annkw = [numpy.zeros((self.n_orbitals[ik][isp], self.n_orbitals[ik][isp], n_om), dtype=numpy.complex_) for isp in range(self.n_spin_blocks_input)]
# get lattice green function # get lattice green function
S <<= 1*Omega + 1j*broadening S << 1*Omega + 1j*broadening
MS = copy.deepcopy(mupat) MS = copy.deepcopy(mupat)
for ibl in range(self.n_spin_blocks_input): for ibl in range(self.n_spin_blocks_input):
@ -711,7 +711,7 @@ class SumkDFTTools(SumkDFT):
stmp = self.add_dc() stmp = self.add_dc()
## substract self energy ## substract self energy
for icrsh in xrange(self.n_corr_shells): for icrsh in xrange(self.n_corr_shells):
for sig, gf in tmp: tmp[sig] <<= self.upfold(ik, icrsh, sig, stmp[icrsh][sig], gf) for sig, gf in tmp: tmp[sig] << self.upfold(ik, icrsh, sig, stmp[icrsh][sig], gf)
S -= tmp S -= tmp
S.invert() S.invert()
@ -764,9 +764,10 @@ class SumkDFTTools(SumkDFT):
# put data to h5 # put data to h5
# If res_sugrp exists data will be overwritten! # If res_sugrp exists data will be overwritten!
if mpi.is_master_node(): if mpi.is_master_node():
if not (res_subgrp in ar): ar.create_group(res_subgrp) if save_hdf:
things_to_save = ['Pw_optic', 'Om_meshr', 'omega', 'dir_list'] if not (res_subgrp in ar): ar.create_group(res_subgrp)
for it in things_to_save: ar[res_subgrp][it] = getattr(self, it) things_to_save = ['Pw_optic', 'Om_meshr', 'omega', 'dir_list']
for it in things_to_save: ar[res_subgrp][it] = getattr(self, it)
del ar del ar
def conductivity_and_seebeck(self, beta=40, read_hdf=True, res_subgrp='transp_output'): def conductivity_and_seebeck(self, beta=40, read_hdf=True, res_subgrp='transp_output'):
@ -782,7 +783,7 @@ class SumkDFTTools(SumkDFT):
read_value2 = self.read_input_from_hdf(subgrp = self.transp_data, things_to_read = things_to_read2) read_value2 = self.read_input_from_hdf(subgrp = self.transp_data, things_to_read = things_to_read2)
if not read_value1 and read_value2: return read_value if not read_value1 and read_value2: return read_value
else: else:
assert not hasattr(self,'Pw_optic'), "Run transport_distribution first or set read_hdf = True" assert hasattr(self,'Pw_optic'), "Run transport_distribution first or set read_hdf = True"
volcc, volpc = self.cellvolume(self.latticetype, self.latticeconstants, self.latticeangles) volcc, volpc = self.cellvolume(self.latticetype, self.latticeconstants, self.latticeangles)

3
test/CMakeLists.txt
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@ -1,10 +1,11 @@
# load triqs helper to set up tests # load triqs helper to set up tests
find_package(TriqsTest) find_package(TriqsTest)
FILE(COPY SrVO3.h5 SrVO3.ctqmcout SrVO3.symqmc SrVO3.sympar SrVO3.parproj hk_convert_hamiltonian.hk DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) FILE(COPY SrVO3.h5 SrVO3_Sigma.h5 SrVO3.pmat SrVO3.struct SrVO3.outputs SrVO3.oubwin SrVO3.ctqmcout SrVO3.symqmc SrVO3.sympar SrVO3.parproj hk_convert_hamiltonian.hk DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
triqs_add_test_hdf(wien2k_convert " -p 1.e-6" ) triqs_add_test_hdf(wien2k_convert " -p 1.e-6" )
triqs_add_test_hdf(hk_convert " -p 1.e-6" ) triqs_add_test_hdf(hk_convert " -p 1.e-6" )
triqs_add_test_hdf(sumkdft_basic " -d 1.e-6" ) triqs_add_test_hdf(sumkdft_basic " -d 1.e-6" )
triqs_add_test_hdf(srvo3_Gloc " -d 1.e-6" ) triqs_add_test_hdf(srvo3_Gloc " -d 1.e-6" )
triqs_add_test_hdf(U_mat " -d 1.e-6" ) triqs_add_test_hdf(U_mat " -d 1.e-6" )
triqs_add_test_hdf(srvo3_transp " -d 1.e-6" )