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This is a code to generate Repeating Electrostatic Potential Extracted ATomic (REPEAT) charges to periodic systems.
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uowoolab/REPEAT
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========================================================================== REPEAT version 2.0 ========================================================================== This is an updated C/C++ version of the REPEAT code originally written by Carlos Campana. Please reference: Campañá et al. J. Chem. Theory Comput. 2009, 5, 10, 2866–2878 https://doi.org/10.1021/ct9003405 Contents: Source This directory contains the source code, with a sample makefiles for the Intel and gnu compilers. The Gnu compiler can also be used. A README file in that directory describes more details of the building process. Examples This directory contains sample input files and output files for one to check that their build works. CLAPACK-3.2.1 This is the CLAPACK linear algebra library that REPEAT uses to solve the system of equations. Compiled library files built on a x86-64 Linux machine are included. If these don't work, then the library will have to be rebuilt on the user's machine. Converters This contains some utility files to convert files to the CUBE file format that REPEAT uses to read the electrostatic potential(ESP) of the system. For example, the periodic DFT code VASP stores the ESP in the LOCPOT file (with the proper input settings). There is a Python script that converts this to a CUBE file. bin This directory contains a g++ compiled version of the repeat exectuable that was compiled on an AMD Epyc(2nd Gen) system doesn't need any Intel libraries to run.
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This is a code to generate Repeating Electrostatic Potential Extracted ATomic (REPEAT) charges to periodic systems.
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