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NSLS-II / edrixs

An open source toolkit for simulating RIXS spectra based on ED
https://nsls-ii.github.io/edrixs
GNU General Public License v3.0
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fix a bug about "end_indx" in opavg_driver.f90 #198

Closed shenmidelin closed 7 months ago

shenmidelin commented 7 months ago

There is a bug in line 99: "end_indx(1, 2, myid+1): end_indx(1, 2, myid+1)", it should be "end_indx(1, 2, myid+1): end_indx(2, 2, myid+1)". This will fix the problem about calculating the expectation value of an operator by using opavg.x.

mpmdean commented 7 months ago

Thanks Yilin! I think we should prioritize merging this and disseminating the new version.

Did you run a test to see this fixed the issue? If so can you copy or attach the code here. At some point, it would be good to put this in the test suite later on.

shenmidelin commented 7 months ago

Thanks Yilin! I think we should prioritize merging this and disseminating the new version.

Did you run a test to see this fixed the issue? If so can you copy or attach the code here. At some point, it would be good to put this in the test suite later on.

I agree. I did run a test, which is attached here.

test_opavg.tar.gz