phibeck
eb9ef76f48
adding comments regarding PR #246
2024-08-16 11:54:36 -04:00
Germán Blesio
d1f1716f2c
Update sumk_dft_transport.py
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Allow calc_inverse_mass for both basis
2024-08-16 11:54:36 -04:00
Germán Blesio
90c4dfc72b
Update sumk_dft_transport.py
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Raman conductivity in atomic units.
2024-08-16 11:54:36 -04:00
Germán Blesio
8bcda33018
Update sumk_dft_transport.py
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Add optic_kappa to conductivity_and_seebeck
2024-08-16 11:54:36 -04:00
Germán Blesio
e2507ad965
Update sumk_dft_transport.py
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Implement Raman in conductivity_and_seebeck function.
2024-08-16 11:54:36 -04:00
Germán Blesio
1919aa7ed7
Update sumk_dft_transport.py
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Include Raman in transport_distribution
2024-08-16 11:54:36 -04:00
Germán Blesio
0e1e767593
Update sumk_dft_transport.py
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Add raman_vertex function
2024-08-16 11:54:36 -04:00
Germán Blesio
3f58f5eb9b
Update sumk_dft_transport.py
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inverse_mass as second derivative of Wannier Hamiltonian
2024-08-16 11:54:36 -04:00
phibeck
969cc54fdd
cleaning up of optics part using wannierberri
2024-08-15 14:38:41 -04:00
phibeck
0aab50a923
Changes in WB and adjustment of error message
2024-07-17 12:47:53 -04:00
Nils Wentzell
d1f118af09
Use scipy.integrate.simpson instead of scipy.integrate.simps ( #255 )
2024-07-01 12:50:33 +02:00
Nils Wentzell
792abcb710
Fix compatibility against numpy 2.0
2024-06-21 11:47:39 -04:00
Alexander Hampel
bd88140192
[fix] incorrect numpy data type for Max OS ARM
2023-10-24 16:14:20 -04:00
Alexander Hampel
89f72dee02
[fix] update mpi.all_reduce calls 52bccac
2023-06-02 10:51:48 -04:00
Alexander Hampel
37c3d984c6
fix: srvo3 transport test after DC PR
2023-03-23 13:52:35 -04:00
Alexander Hampel
c6e755ef07
refactor & fix: merge the two read functions and small fixes
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fix: add asserts for spin calculations and disent
2023-03-23 12:57:15 -04:00
Alexander Hampel
ee10eaea50
style: pep8 autoformat
2023-03-23 12:28:53 -04:00
phibeck
468cf6efc7
refactor: simplify code in computing velocities
2023-03-23 12:26:22 -04:00
phibeck
d4ef98edfd
test: correct broken tests and append new one
2023-03-23 12:26:22 -04:00
phibeck
e949d4c1b0
fix: velocities from WannierBerri now correctly implemented
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fix: transport function not implemented if using symmetries
feat: computing OC in Wannier or Hamiltonian basis
feat: computing intra- and interband contributions separately in OC
2023-03-23 12:26:22 -04:00
phibeck
d5e6d60258
remove any transport from sumk_dft_tools.py
2023-03-23 12:26:22 -04:00
phibeck
345fd14a39
feat: optical prop with Wannier90 and WannierBerri
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All existing transport features from SumkDFTTools are now integrated in sumk_dft_transport.py as functions.
feat: new code = "wannier90"
refactor: free functions instead of sum_k members
If code is chosen as wannier90:
feat: compute transport function
feat: compute OC in Wannier or Hamiltonian basis
feat: compute intra- and interband contributions separately in OC
2023-03-23 12:24:38 -04:00
