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Merge pull request #200 from phibeck/w90

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Bugfix in Wannier90Converter
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Alexander Hampel 2021-12-17 15:34:22 -05:00 committed by GitHub
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1 changed files with 7 additions and 2 deletions
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python/triqs_dft_tools/converters/wannier90.py
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@ -289,8 +289,10 @@ class Wannier90Converter(ConverterTools):
mpi.report('Adding local spin-orbit term to Hamiltonian (assuming dxz, dyz, dxy as orbital order)') mpi.report('Adding local spin-orbit term to Hamiltonian (assuming dxz, dyz, dxy as orbital order)')
# upscaling quantities # upscaling quantities
nw *= 2 nw *= 2
# scale Hamiltonian by 2 to account for spin DOF
hamr = [numpy.kron(numpy.eye(2), hamr[ir]) for ir in range(nr)] hamr = [numpy.kron(numpy.eye(2), hamr[ir]) for ir in range(nr)]
hamr[nr//2] += self.lambda_matrix_w90_t2g() # scale lambda matrix by number of correlated shells to account for shells
hamr[nr//2] += numpy.kron(numpy.eye(n_corr_shells), self.lambda_matrix_w90_t2g())
with numpy.printoptions(linewidth=100, formatter={'complexfloat': '{:+.3f}'.format}): with numpy.printoptions(linewidth=100, formatter={'complexfloat': '{:+.3f}'.format}):
mpi.report('Local Hamiltonian including spin-orbit coupling:') mpi.report('Local Hamiltonian including spin-orbit coupling:')
mpi.report(hamr[nr//2]) mpi.report(hamr[nr//2])
@ -441,9 +443,12 @@ class Wannier90Converter(ConverterTools):
u_total = numpy.einsum('abc,acd->abd',udismat_full[isp],umat_full[isp]) u_total = numpy.einsum('abc,acd->abd',udismat_full[isp],umat_full[isp])
# transpose and write into proj_mat # transpose and write into proj_mat
u_temp = numpy.transpose(u_total.conj(),(0,2,1)) u_temp = numpy.transpose(u_total.conj(),(0,2,1))
# scale unitary U by 2 to account for spin DOF
if self.add_lambda: u_temp = numpy.kron(numpy.eye(2), u_temp)
for icrsh in range(n_corr_shells): for icrsh in range(n_corr_shells):
dim = corr_shells[icrsh]['dim'] dim = corr_shells[icrsh]['dim']
proj_mat[:, isp, icrsh, 0:dim, :] = u_temp[:,iorb:iorb+dim,:] if not self.add_lambda else numpy.kron(numpy.eye(2), u_temp[:,iorb:iorb+dim,:]) print(isp, icrsh, dim, iorb, iorb+dim)
proj_mat[:, isp, icrsh, 0:dim, :] = u_temp[:,iorb:iorb+dim,:]
iorb += dim iorb += dim
# Then, compute the hoppings in reciprocal space # Then, compute the hoppings in reciprocal space