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mirror of https://github.com/triqs/dft_tools synced 2024-10-31 19:23:45 +01:00
Commit Graph

21 Commits

Author SHA1 Message Date
Germán Blesio
d1f1716f2c Update sumk_dft_transport.py
Allow calc_inverse_mass for both basis
2024-08-16 11:54:36 -04:00
Germán Blesio
90c4dfc72b Update sumk_dft_transport.py
Raman conductivity in atomic units.
2024-08-16 11:54:36 -04:00
Germán Blesio
8bcda33018 Update sumk_dft_transport.py
Add optic_kappa to conductivity_and_seebeck
2024-08-16 11:54:36 -04:00
Germán Blesio
e2507ad965 Update sumk_dft_transport.py
Implement Raman in conductivity_and_seebeck function.
2024-08-16 11:54:36 -04:00
Germán Blesio
1919aa7ed7 Update sumk_dft_transport.py
Include Raman in transport_distribution
2024-08-16 11:54:36 -04:00
Germán Blesio
0e1e767593 Update sumk_dft_transport.py
Add raman_vertex function
2024-08-16 11:54:36 -04:00
Germán Blesio
3f58f5eb9b Update sumk_dft_transport.py
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
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
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
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