Shift current #180
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Shift current #180
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…rry_task=sc, following the structure of the linear optical conductivity (berry_task=kubo).
derivatives of Hamiltonian and position operator. Included option for including the Wannier centres into the exponentials of the Fourier sums (so-called tight-binding convention). Included option for considering a small broadening parameter when computing denominators that contain energy differences, numerically needed for the sums over virtual states involved in the calculation of the shift current.
input parameters related to the calculation of the shift-current, and one extra conversion constant.
nonlinear shift current of Gallium Arsenide
Updated Users guide with description of parameters associated to a shift-current calculation.
It passed the new test when running ./run_tests.
to the examples repository. Updated main README file on this folder.
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Another PR will come from Julen directly from his fork. |
…pilation tests because of them. Hopefully fixed now.
…ravis testing procedure. Modified shift-current test in the test-suite example, it was too time-consuming, lowered number of k points.
Shift current
Merged
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Looks ok to me, has tests, documentation and tutorial examples. @jryates do you want to give an additional a look to it? |
Codecov Report
@@ Coverage Diff @@
## develop #180 +/- ##
===========================================
+ Coverage 57.66% 57.95% +0.28%
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Files 27 27
Lines 15624 16031 +407
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+ Hits 9009 9290 +281
- Misses 6615 6741 +126
Continue to review full report at Codecov.
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jryates
approved these changes
Jun 18, 2018
manxkim
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to manxkim/wannier90
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Jan 10, 2021
…ft-current Shift current
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Introduced option for calculating nonlinear shift current as a new berry_task=sc,
following the structure of the linear optical conductivity (berry_task=kubo).
The code implements the formalism given in J. Ibañez-Azpiroz, S. S. Tsirkin and I. Souza, arXiv:1804.04030 (2018).
Included additional material: description of new parameters in the user guide, example25, description and running steps for example25, test example in testsuite.