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Jerk and injection current implementations #438

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Jerk and injection current implementations #438

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543a851
feat: sub. to calculate degeneracy of lists.
irukoa Jan 17, 2023
87ca03e
feat: sub. to compute second band derivative.
irukoa Jan 17, 2023
44bf219
feat: subs. to calculate ic, jc.
irukoa Jan 18, 2023
37cb021
bug: add indexes ic, jc to postw90 readwrite.
irukoa Jan 18, 2023
659facd
feat: Added test for jc in GaAs.
irukoa Jan 18, 2023
6b7f912
feat: Separate ic_list into S and A parts with respect to b <-> c.
irukoa Jan 18, 2023
b60f8a9
feat: Added test for ic in Te.
irukoa Jan 18, 2023
53a6770
feat: Documentation and examples*
irukoa Jan 23, 2023
48dcfdd
feat: Example34, on injection current for TaAs.
irukoa Jan 23, 2023
f71013a
fix: Typos.
irukoa Jan 24, 2023
8cc1252
fix: Typos, placeholder for bib entry.
irukoa Jan 24, 2023
945bdaa
feat: References to arXiv 2302.03090 on code and doc.
irukoa Feb 8, 2023
6ae6fdd
fix: pre-commits and builds.
irukoa Feb 9, 2023
f1658f5
fix: Bat tolerances at my tests.
irukoa Feb 9, 2023
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feat: Added test for jc in GaAs. 
Included test folder to calculate the jc tensor for GaAs
on the test suite. Passed as for 18/01/2023.
@irukoa
irukoa committed Jan 18, 2023
commit 659facdd2d717510976dccc185100b7d49efb6aa
6 changes: 6 additions & 0 deletions test-suite/tests/jobconfig
View file
Original file line number Diff line number Diff line change
@@ -346,6 +346,12 @@ program = POSTW90_DOS_OK
inputs_args = ('copper.win', '')
output = copper-dos.dat

# Test of jerk current for GaAs
[testpostw90_gaas_jc_xxxx/]
program = POSTW90_JC_OK
inputs_args = ('gaas.win', '')
output = gaas-jc_xxxx.dat

# Test of shift current for GaAs
[testpostw90_gaas_sc_xyz/]
program = POSTW90_SC_OK
4 changes: 4 additions & 0 deletions test-suite/tests/testpostw90_gaas_jc_xxxx/.gitignore
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Original file line number Diff line number Diff line change
@@ -0,0 +1,4 @@
*.wpout
*.dat
*.chk
w90chk2chk.log
8 changes: 8 additions & 0 deletions test-suite/tests/testpostw90_gaas_jc_xxxx/Makefile
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Original file line number Diff line number Diff line change
@@ -0,0 +1,8 @@
all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2))

%.chk: %.chk.fmt.bz2
$(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<))
echo $(SEEDNAME)
cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt

.PHONY: all
334 changes: 334 additions & 0 deletions test-suite/tests/testpostw90_gaas_jc_xxxx/benchmark.out.default.inp=gaas.win
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