New Photoemission Pull Request #56
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Merged the elements that differed in optados_mod_working by hand to ensure functionality was retained. Untested!
Changed minor things in cell.f90 to allow the photoemission to work
The Calculation of epsilon_2 is cell volume dependent. This was changed, so that epsilon_2 uses photo_slab_volume, which should lessen the cell volume dependence of the QE values. Preliminary data suggests otherwise, so this is a WIP
Merged 'Incorrectly Commited Changes into Development Branch'
Changed the condition from equal to zero to less than tiny number for what kind of formula is used to compute the ARPES Phi angle
Implementing the use of user supplied imfp values for mixed material systems
Added statements to use the correct volume (i.e. photo_slab_volume in the case dos_per_volume during a photoemission run is enabled.
Added the option to turn off the extra output files and made it the default behaviour.
Code in dos_utils.f90 checked for uninitialised variables since they belong to other smearing methods. Changed the default efermi setting to rectify the parameters printing function. Changed printing in photo.f90 to make function calls clearer
Merged the new IMFP implementation for layer by layer breakdown into the development version
* Added new printing option * Added ability to write contributions Contributions into a single band can be written to a qe matrix file * Added more printing in QE matrix file * Added extra output print and comments * Allow user to set max # of layers * Tested the code to work properly * Removed bug in MPI parallelisation for IMFP * Changed the order of printing for MPI * Rewrote distribute qe-matrix output The new version is more ram intensive, but keeps us from having to open and close the file many times to write from the different MPI processes. * Ran fprettify on all files
Made sure that optados.x is created to run the tests in the test-suite
Made sure optados.mpi is created and available for the test-suite
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I had to restructure the way my own fork was structured and therefore I am going to close this one and reopen one with the correct branch. |
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Hi all,
This is the new pull request for the Photoemission module based on the latest OptaDOS development version. There is still a few files missing for the documentation and the Photoemission examples, which I will migrate in the next few days. I will also include some more suggestions from the previous pull request and include some tests of the functionalities.