Initial MPI parallel #368
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Initial MPI parallel #368
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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 merzlab/esp_development into my etiennepalos/MBX_QUICK
Merge master into esp_development
Merge merzlab/esp_development into QUICK_MBX
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.
Initial merge for MPI of quick_oeproperties_module, V.T.
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Initital cleanup + addition of MPI code for quick_oeproperties_module with V.T.