Oeproperties dev #397
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Oeproperties dev #397
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… called in main | to do: finish print_esp
… by default to QUICK output. External file support in progress.
Initial implementation of ESP_GRID / serial version
ESP_GRID : DEFAULT, will print X, Y, Z, and ESP_TOTAL to file, all in atomic units.
ESP_GRID ESP_PRINT_TERMS : Requires ESP_GRID and ESP_PRINT_TERMS flags.
Prints ESP_NUC, ESP_ELEC, and ESP_TOTAL.
ESP_GRID EXTGRID_ANGSTROM : Same as ESP_GRID except X, Y, and Z are converted to Angstrom,
i.e. as provided in input file.
Merge master into esp_development
Removed allmod, implicit definitions and made the module definition only.
I previously commented out MPI commands to enable testing of ESP OEI's. Now uncommented part of those lines which does not break the code.
Now ESP calculation runs (serially) in MPI code, i.e., SCF eveluation is MPI parallelized.
New default branch: ESP works in the MPI code. SCF is MPI parallelized, ESP part is not yet. Additionally, cleaned up the oeproperties module by removing allmods and implicit variable definitions.
…ng alpha and beta
We changed the order of calculation by considering all the points for any shell pair before moving to the next. This reduced the overhead due to the atomic add operations.
If the coordinates are being read from data file, the input file does not need to have coordinates. The facility to read external charges is not yet implemented.
Merging master branch after updates to the Github actions and tests.
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