Merge the created GH action into the development branch #9
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wuppersaver
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Aug 30, 2023
* 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 * Finish Merge photo_dev * Removed trailing spaces in the user_guide.tex * Merging into develop (#8) * Create docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Delete docs.yml * Merge the created GH action into the development branch (#9) * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Merge old default branch into new default (#10) * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Ran pre-commit * Update main.yml Made sure that optados.x is created to run the tests in the test-suite * Update main.yml Made sure optados.mpi is created and available for the test-suite * Update main.yml * Corrected .gitignore files * Reformulated and corrected qe_mat mpi test * Update docs_to_pages.yml * Update docs_to_pages.yml * Update photo.f90 Removed extra character in formatting description * Removed off by one error for energy indices * Added final state printing * Corrected extra printing statements
wuppersaver
added a commit
that referenced
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Aug 31, 2023
* Added first implementation of projected jdos * Corrected calculating projected_jdos * Changed band of pdos weight applied to jdos This change allows the calculated jdos to be independent of cell size Likely problem with the calculation of the the weighted jdos, as this will probably make it dependent on the cell again * Simplified proj_PDOS calculation * Removed faulty import * Troubleshot errors with memalloc + scope problems * Added latest changes * 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 * Finish Merge photo_dev * Removed trailing spaces in the user_guide.tex * Merging into develop (#8) * Create docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Delete docs.yml * Merge the created GH action into the development branch (#9) * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Merge old default branch into new default (#10) * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Ran pre-commit * Update main.yml Made sure that optados.x is created to run the tests in the test-suite * Update main.yml Made sure optados.mpi is created and available for the test-suite * Update main.yml * Corrected .gitignore files * Reformulated and corrected qe_mat mpi test * Update docs_to_pages.yml * Update docs_to_pages.yml * Update photo.f90 Removed extra character in formatting description * Removed off by one error for energy indices * Added final state printing * Corrected extra printing statements * Started to implement proj wJDOS * Added printing for photoemission * Implemented atom based printing * Removed superfluous code
wuppersaver
added a commit
that referenced
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Oct 30, 2023
* Apply latest developments to the photo_dev branch (#7) * 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 * Update projection_utils.f90 * Update .gitignore * Update .gitignore * Update make.system * Update jdos_utils.f90 * Update optics.f90 * Removed extra gitignore file * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Ran pre-commit * Update main.yml Made sure that optados.x is created to run the tests in the test-suite * Update main.yml Made sure optados.mpi is created and available for the test-suite * Update main.yml * Corrected .gitignore files * Reformulated and corrected qe_mat mpi test * Update docs_to_pages.yml * Updating to latest version in dev version (#12) * 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 * Finish Merge photo_dev * Removed trailing spaces in the user_guide.tex * Merging into develop (#8) * Create docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Delete docs.yml * Merge the created GH action into the development branch (#9) * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Merge old default branch into new default (#10) * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Ran pre-commit * Update main.yml Made sure that optados.x is created to run the tests in the test-suite * Update main.yml Made sure optados.mpi is created and available for the test-suite * Update main.yml * Corrected .gitignore files * Reformulated and corrected qe_mat mpi test * Update docs_to_pages.yml * Update docs_to_pages.yml * Update photo.f90 Removed extra character in formatting description * Removed off by one error for energy indices * Added final state printing * Corrected extra printing statements * Added layer volume calc and more * Projected jdos (#13) * Added first implementation of projected jdos * Corrected calculating projected_jdos * Changed band of pdos weight applied to jdos This change allows the calculated jdos to be independent of cell size Likely problem with the calculation of the the weighted jdos, as this will probably make it dependent on the cell again * Simplified proj_PDOS calculation * Removed faulty import * Troubleshot errors with memalloc + scope problems * Added latest changes * 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 * Finish Merge photo_dev * Removed trailing spaces in the user_guide.tex * Merging into develop (#8) * Create docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Delete docs.yml * Merge the created GH action into the development branch (#9) * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Merge old default branch into new default (#10) * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Ran pre-commit * Update main.yml Made sure that optados.x is created to run the tests in the test-suite * Update main.yml Made sure optados.mpi is created and available for the test-suite * Update main.yml * Corrected .gitignore files * Reformulated and corrected qe_mat mpi test * Update docs_to_pages.yml * Update docs_to_pages.yml * Update photo.f90 Removed extra character in formatting description * Removed off by one error for energy indices * Added final state printing * Corrected extra printing statements * Started to implement proj wJDOS * Added printing for photoemission * Implemented atom based printing * Removed superfluous code * Added atom volume in optics calc * Fixed writing statements for mpi program * Added printing to output file for optics * Fixed mpi printing * Removed projected jdos from jdos utils * Changed single comment
wuppersaver
added a commit
that referenced
this pull request
Nov 3, 2023
* Apply latest developments to the photo_dev branch (#7) * 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 * Update projection_utils.f90 * Update .gitignore * Update .gitignore * Update make.system * Update jdos_utils.f90 * Update optics.f90 * Removed extra gitignore file * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Ran pre-commit * Update main.yml Made sure that optados.x is created to run the tests in the test-suite * Update main.yml Made sure optados.mpi is created and available for the test-suite * Update main.yml * Corrected .gitignore files * Reformulated and corrected qe_mat mpi test * Update docs_to_pages.yml * Updating to latest version in dev version (#12) * 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 * Finish Merge photo_dev * Removed trailing spaces in the user_guide.tex * Merging into develop (#8) * Create docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Delete docs.yml * Merge the created GH action into the development branch (#9) * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Merge old default branch into new default (#10) * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Ran pre-commit * Update main.yml Made sure that optados.x is created to run the tests in the test-suite * Update main.yml Made sure optados.mpi is created and available for the test-suite * Update main.yml * Corrected .gitignore files * Reformulated and corrected qe_mat mpi test * Update docs_to_pages.yml * Update docs_to_pages.yml * Update photo.f90 Removed extra character in formatting description * Removed off by one error for energy indices * Added final state printing * Corrected extra printing statements * Added layer volume calc and more * Projected jdos (#13) * Added first implementation of projected jdos * Corrected calculating projected_jdos * Changed band of pdos weight applied to jdos This change allows the calculated jdos to be independent of cell size Likely problem with the calculation of the the weighted jdos, as this will probably make it dependent on the cell again * Simplified proj_PDOS calculation * Removed faulty import * Troubleshot errors with memalloc + scope problems * Added latest changes * 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 * Finish Merge photo_dev * Removed trailing spaces in the user_guide.tex * Merging into develop (#8) * Create docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Delete docs.yml * Merge the created GH action into the development branch (#9) * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Merge old default branch into new default (#10) * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Ran pre-commit * Update main.yml Made sure that optados.x is created to run the tests in the test-suite * Update main.yml Made sure optados.mpi is created and available for the test-suite * Update main.yml * Corrected .gitignore files * Reformulated and corrected qe_mat mpi test * Update docs_to_pages.yml * Update docs_to_pages.yml * Update photo.f90 Removed extra character in formatting description * Removed off by one error for energy indices * Added final state printing * Corrected extra printing statements * Started to implement proj wJDOS * Added printing for photoemission * Implemented atom based printing * Removed superfluous code * Added atom volume in optics calc * Fixed writing statements for mpi program * Added printing to output file for optics * Fixed mpi printing * Removed projected jdos from jdos utils * Changed single comment * Added testing for vertical c axis The current code does not work with non vertical c axes, as the trigo- nometry of the underlying geometrical analyses are only tested for vertically stacked layers with a vertical normal vector. * Removed 2pi from QE equation ++ Removed the slightly unfounded factor of 2pi Changed the way the normalisation factor for gaussians is calculated Added volume correction factors for the one-step model OMEs Changed the way the adaptive smearing sub cell lengths are calculated in the delta function. This will allow for the right volume factor to be used for the sub cell size calculation. Added TODOs * New bands max in QE calc + Moved position of QE factor in TSM
wuppersaver
added a commit
that referenced
this pull request
May 24, 2024
* Updating the new_geometries branch (#14) * Apply latest developments to the photo_dev branch (#7) * 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 * Update projection_utils.f90 * Update .gitignore * Update .gitignore * Update make.system * Update jdos_utils.f90 * Update optics.f90 * Removed extra gitignore file * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Ran pre-commit * Update main.yml Made sure that optados.x is created to run the tests in the test-suite * Update main.yml Made sure optados.mpi is created and available for the test-suite * Update main.yml * Corrected .gitignore files * Reformulated and corrected qe_mat mpi test * Update docs_to_pages.yml * Updating to latest version in dev version (#12) * 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 * Finish Merge photo_dev * Removed trailing spaces in the user_guide.tex * Merging into develop (#8) * Create docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Delete docs.yml * Merge the created GH action into the development branch (#9) * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Merge old default branch into new default (#10) * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Ran pre-commit * Update main.yml Made sure that optados.x is created to run the tests in the test-suite * Update main.yml Made sure optados.mpi is created and available for the test-suite * Update main.yml * Corrected .gitignore files * Reformulated and corrected qe_mat mpi test * Update docs_to_pages.yml * Update docs_to_pages.yml * Update photo.f90 Removed extra character in formatting description * Removed off by one error for energy indices * Added final state printing * Corrected extra printing statements * Added layer volume calc and more * Projected jdos (#13) * Added first implementation of projected jdos * Corrected calculating projected_jdos * Changed band of pdos weight applied to jdos This change allows the calculated jdos to be independent of cell size Likely problem with the calculation of the the weighted jdos, as this will probably make it dependent on the cell again * Simplified proj_PDOS calculation * Removed faulty import * Troubleshot errors with memalloc + scope problems * Added latest changes * 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 * Finish Merge photo_dev * Removed trailing spaces in the user_guide.tex * Merging into develop (#8) * Create docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Delete docs.yml * Merge the created GH action into the development branch (#9) * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Merge old default branch into new default (#10) * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Ran pre-commit * Update main.yml Made sure that optados.x is created to run the tests in the test-suite * Update main.yml Made sure optados.mpi is created and available for the test-suite * Update main.yml * Corrected .gitignore files * Reformulated and corrected qe_mat mpi test * Update docs_to_pages.yml * Update docs_to_pages.yml * Update photo.f90 Removed extra character in formatting description * Removed off by one error for energy indices * Added final state printing * Corrected extra printing statements * Started to implement proj wJDOS * Added printing for photoemission * Implemented atom based printing * Removed superfluous code * Added atom volume in optics calc * Fixed writing statements for mpi program * Added printing to output file for optics * Fixed mpi printing * Removed projected jdos from jdos utils * Changed single comment * Started dev on new geometry definitions for boxes * Merge OME redefinition into new geometry definition (#15) * Apply latest developments to the photo_dev branch (#7) * 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 * Update projection_utils.f90 * Update .gitignore * Update .gitignore * Update make.system * Update jdos_utils.f90 * Update optics.f90 * Removed extra gitignore file * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Ran pre-commit * Update main.yml Made sure that optados.x is created to run the tests in the test-suite * Update main.yml Made sure optados.mpi is created and available for the test-suite * Update main.yml * Corrected .gitignore files * Reformulated and corrected qe_mat mpi test * Update docs_to_pages.yml * Updating to latest version in dev version (#12) * 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 * Finish Merge photo_dev * Removed trailing spaces in the user_guide.tex * Merging into develop (#8) * Create docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Delete docs.yml * Merge the created GH action into the development branch (#9) * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Merge old default branch into new default (#10) * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Ran pre-commit * Update main.yml Made sure that optados.x is created to run the tests in the test-suite * Update main.yml Made sure optados.mpi is created and available for the test-suite * Update main.yml * Corrected .gitignore files * Reformulated and corrected qe_mat mpi test * Update docs_to_pages.yml * Update docs_to_pages.yml * Update photo.f90 Removed extra character in formatting description * Removed off by one error for energy indices * Added final state printing * Corrected extra printing statements * Added layer volume calc and more * Projected jdos (#13) * Added first implementation of projected jdos * Corrected calculating projected_jdos * Changed band of pdos weight applied to jdos This change allows the calculated jdos to be independent of cell size Likely problem with the calculation of the the weighted jdos, as this will probably make it dependent on the cell again * Simplified proj_PDOS calculation * Removed faulty import * Troubleshot errors with memalloc + scope problems * Added latest changes * 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 * Finish Merge photo_dev * Removed trailing spaces in the user_guide.tex * Merging into develop (#8) * Create docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Delete docs.yml * Merge the created GH action into the development branch (#9) * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Merge old default branch into new default (#10) * Create docs_to_pages * Rename docs_to_pages to docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Update docs_to_pages.yml * Ran pre-commit * Update main.yml Made sure that optados.x is created to run the tests in the test-suite * Update main.yml Made sure optados.mpi is created and available for the test-suite * Update main.yml * Corrected .gitignore files * Reformulated and corrected qe_mat mpi test * Update docs_to_pages.yml * Update docs_to_pages.yml * Update photo.f90 Removed extra character in formatting description * Removed off by one error for energy indices * Added final state printing * Corrected extra printing statements * Started to implement proj wJDOS * Added printing for photoemission * Implemented atom based printing * Removed superfluous code * Added atom volume in optics calc * Fixed writing statements for mpi program * Added printing to output file for optics * Fixed mpi printing * Removed projected jdos from jdos utils * Changed single comment * Added testing for vertical c axis The current code does not work with non vertical c axes, as the trigo- nometry of the underlying geometrical analyses are only tested for vertically stacked layers with a vertical normal vector. * Removed 2pi from QE equation ++ Removed the slightly unfounded factor of 2pi Changed the way the normalisation factor for gaussians is calculated Added volume correction factors for the one-step model OMEs Changed the way the adaptive smearing sub cell lengths are calculated in the delta function. This will allow for the right volume factor to be used for the sub cell size calculation. Added TODOs * New bands max in QE calc + Moved position of QE factor in TSM * Reimplemented the analysis of slab geometry It now determines the extent of the slab and from the bulk like inter- layer distance and puts the atoms into the determined boxes * Added definition of boxes for slab geometry Tested and corrected the new implementation for box definitions removed photo_slab_volume parameter and replaced it with the z bounds of the slab. This is needed for the box definitions and is a good way to get the necessary information about the system. * Implemented calculation of optical properties The optical properties for the generated boxes can now be calculated. They represent a sum of the atom contributions of atoms within the box. In comparison to the old approach, there is a slight difference in the calculated volume for each part of the slabs. This was confirmed to be the only source of a difference when calculating the optical properties within both schemes. When the same volume is used for a box/layer with only one atom in it, the same value of optical properties is obtained. * Removed and renamed variables Removed unneccessary variable photo_slab_area and renamed photo_bulk_length to better reflect what is meant Added printing for the bulk cutoff that represents what it actually does * Added new geometry definition Added a new definition of layers based on a number of stacked boxes, in which atoms are sorted and the optical properties for those boxes are then calculated. Implemented a choice at compile time to change the used geometry definition scheme to compare. Changed the implementation of how the linear IMFP model or in its absence the IMFP constant is stored to remove some unnecessary if statements. * WIP - Added new k factor Added new factor to account for final k_z in the modelling of the free electron state. * Removed extra line breaks * Fixed bug that tried to allocate multiple arrays * Added ome printing and removed bug with sqrt * Added correct jdos BZ step size calc for photoemission * Added optics calculation of full slab not just atoms * Added developer flag printing in output * Reduced files and output produced by default Reduced the amount of files and things written to output by default and made this dependent on the print level * Added option to remove bands from the final states in 3step PE * Added devel_flags to calculate QE using a "reduced equation" * Removed superfluous printing of data * Added extra param printing and default choice is new geom * Added pdos atoms array printing * Added OME printing to file * Started implementing box states removal - WIP * Compilable version - WIP * Corrected Box state identifying algor and added param print * Added second loop for ref testing * Added printing for all the pdos weights back in * Changed printing of pdos file * Created OptaDOS output file header formatting * Added and commented out box state removal * Cleaned up formatting + jdos_subcell problem recitified Compiler complained about the formatting - this was remedied Aligned parameter formatting for printing to odo file Removed an error, where in jdos utils the definition of an integer was wrong, causing seg faults * Removed box state identification momentarily * Added transverse energy debug printing for 3step * Changed order and sums of MTE arrays * Added final state occupation to 3step model calc * Added DS like model to OptaDOS - WIP * Allowed multithreaded printing of k contribution to QE * Normalised the maximum value of Delta Function + added extra printing * Indentation changes * Temp. removed sub_cell_area * Switched around terms and added other oop for summation * Split out the calculation of the photon energies to run later * Removed extra code for photon energies * Made DS Photoemission a photomodel keyword Broke out the code for the DS like model calculation into it's own subroutine Put the unnecessary subroutines behind if statements to speed up calculation of the simple DS like model Added the proper printing of parameters and values in the output file Deleted the DS like model code from the 3 step subroutines * Cleaned up geometry analysis subroutine
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