LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2025-01-09 12:44:03 +01:00
Code Issues Releases Wiki Activity

Bugfix in Wannier90COnverter such that add_lambda can be used for multiple impurities

Browse Source
This commit is contained in:
phibeck 2021-12-17 14:01:26 -05:00
parent a995f114ae
commit 9a33958161
1 changed files with 7 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

9
python/triqs_dft_tools/converters/wannier90.py
View File

@ -289,8 +289,10 @@ class Wannier90Converter(ConverterTools):
mpi.report('Adding local spin-orbit term to Hamiltonian (assuming dxz, dyz, dxy as orbital order)')
# upscaling quantities
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[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}):
mpi.report('Local Hamiltonian including spin-orbit coupling:')
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])
# transpose and write into proj_mat
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):
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
# Then, compute the hoppings in reciprocal space