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https://github.com/triqs/dft_tools
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[transport] Add transport test to CMakeLists.txt
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@ -590,7 +590,7 @@ class SumkDFTTools(SumkDFT):
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def fermidis(self, x):
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def fermidis(self, x):
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return 1.0/(numpy.exp(x)+1)
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return 1.0/(numpy.exp(x)+1)
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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'):
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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'):
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"""calculate Tr A(k,w) v(k) A(k, w+q) v(k) and optics.
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"""calculate Tr A(k,w) v(k) A(k, w+q) v(k) and optics.
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energywindow: regime for omega integral
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energywindow: regime for omega integral
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Om_mesh: contains the frequencies of the optic conductivitity. Om_mesh is repinned to the self-energy mesh
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Om_mesh: contains the frequencies of the optic conductivitity. Om_mesh is repinned to the self-energy mesh
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@ -696,7 +696,7 @@ class SumkDFTTools(SumkDFT):
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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)]
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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)]
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# get lattice green function
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# get lattice green function
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S <<= 1*Omega + 1j*broadening
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S << 1*Omega + 1j*broadening
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MS = copy.deepcopy(mupat)
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MS = copy.deepcopy(mupat)
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for ibl in range(self.n_spin_blocks_input):
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for ibl in range(self.n_spin_blocks_input):
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@ -711,7 +711,7 @@ class SumkDFTTools(SumkDFT):
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stmp = self.add_dc()
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stmp = self.add_dc()
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## substract self energy
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## substract self energy
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for icrsh in xrange(self.n_corr_shells):
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for icrsh in xrange(self.n_corr_shells):
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for sig, gf in tmp: tmp[sig] <<= self.upfold(ik, icrsh, sig, stmp[icrsh][sig], gf)
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for sig, gf in tmp: tmp[sig] << self.upfold(ik, icrsh, sig, stmp[icrsh][sig], gf)
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S -= tmp
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S -= tmp
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S.invert()
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S.invert()
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@ -764,6 +764,7 @@ class SumkDFTTools(SumkDFT):
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# put data to h5
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# put data to h5
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# If res_sugrp exists data will be overwritten!
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# If res_sugrp exists data will be overwritten!
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if mpi.is_master_node():
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if mpi.is_master_node():
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if save_hdf:
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if not (res_subgrp in ar): ar.create_group(res_subgrp)
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if not (res_subgrp in ar): ar.create_group(res_subgrp)
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things_to_save = ['Pw_optic', 'Om_meshr', 'omega', 'dir_list']
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things_to_save = ['Pw_optic', 'Om_meshr', 'omega', 'dir_list']
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for it in things_to_save: ar[res_subgrp][it] = getattr(self, it)
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for it in things_to_save: ar[res_subgrp][it] = getattr(self, it)
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@ -782,7 +783,7 @@ class SumkDFTTools(SumkDFT):
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read_value2 = self.read_input_from_hdf(subgrp = self.transp_data, things_to_read = things_to_read2)
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read_value2 = self.read_input_from_hdf(subgrp = self.transp_data, things_to_read = things_to_read2)
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if not read_value1 and read_value2: return read_value
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if not read_value1 and read_value2: return read_value
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else:
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else:
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assert not hasattr(self,'Pw_optic'), "Run transport_distribution first or set read_hdf = True"
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assert hasattr(self,'Pw_optic'), "Run transport_distribution first or set read_hdf = True"
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volcc, volpc = self.cellvolume(self.latticetype, self.latticeconstants, self.latticeangles)
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volcc, volpc = self.cellvolume(self.latticetype, self.latticeconstants, self.latticeangles)
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@ -1,10 +1,11 @@
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# load triqs helper to set up tests
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# load triqs helper to set up tests
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find_package(TriqsTest)
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find_package(TriqsTest)
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FILE(COPY SrVO3.h5 SrVO3.ctqmcout SrVO3.symqmc SrVO3.sympar SrVO3.parproj hk_convert_hamiltonian.hk DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
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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})
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triqs_add_test_hdf(wien2k_convert " -p 1.e-6" )
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triqs_add_test_hdf(wien2k_convert " -p 1.e-6" )
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triqs_add_test_hdf(hk_convert " -p 1.e-6" )
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triqs_add_test_hdf(hk_convert " -p 1.e-6" )
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triqs_add_test_hdf(sumkdft_basic " -d 1.e-6" )
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triqs_add_test_hdf(sumkdft_basic " -d 1.e-6" )
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triqs_add_test_hdf(srvo3_Gloc " -d 1.e-6" )
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triqs_add_test_hdf(srvo3_Gloc " -d 1.e-6" )
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triqs_add_test_hdf(U_mat " -d 1.e-6" )
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triqs_add_test_hdf(U_mat " -d 1.e-6" )
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triqs_add_test_hdf(srvo3_transp " -d 1.e-6" )
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