Jerk and injection current implementations #438
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Added subroutine utility_get_degen, which takes as inputs a list of real sorted elements eig and a degeneracy threshold degen_thr. It outputs a list deg containing the degree of degeneracy of each element of eig as described in the subroutine comment.
Included sub. to calculate the second band derivatives, which takes as inputs the number of eigenvalues, the eigenvalues and the first and second derivatives of the Hamiltonian matrix for directions a, b and (a, b) respectively. The output contains the second band derivatives for direction (a, b).
Implemented subs to calculate injection and jerk current response tensors contribution at point kpt. Also included eval_ic, eval_jc, which if .true. will calculate the relevant integral over the BZ. bug: backtrace error for wham_get_deleig_a_b.
Now program should not fail when berry_task = ic, jc.
Included test folder to calculate the jc tensor for GaAs on the test suite. Passed as for 18/01/2023.
I have changed the output files so the injection current tensor is separated into symmetric (S) and antisymmetric (A) parts with respect to the b <-> c exchange. The S part is comletely real and the A part completely imaginary.
Included test folder to calculate the ic tensor for Te on the test suite. Passed as for 18/01/2023.
(*)Included documentation for ic and jc, but only the example of jc.
Included new example for calculating the injection current on the WeylSemimetal TaAs. Pseudo. for Ta has been included and the corresponding explnations have been given in the tutorial.
References for preprint included everywhere needed. Removed !ALVARO from code and compiled docs.
ivosouza0
approved these changes
Feb 9, 2023
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Feature implementation of the subroutines to calculate jerk and injection currents within the berry.F90 module. Includes:
-src/postw90/berry.F90: berry_get_ic_klist. Injection current.
-src/postw90/berry.F90: berry_get_jc_klist. Jerk current.
and depencencies:
-src/postw90/wan_ham.F90: wham_get_deleig_a_b. Second derivatives of the energy eigenvalues with respect to k^i.
-src/utility.F90: utility_get_degen. Compute the degeneracy of a sorted list.