IGMPlot 3.16
Optimized IGMplot version able to use wfn/wfx/xyz files
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igmplot.h File Reference

Tool for IGMplot main. More...

#include <sys/time.h>
#include <cstring>
#include <NCISolver.h>
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Functions

void checkOutputFileSize (const double predictedOutputSize, const bool outputSizeLimitActivated, const unsigned int outputSizeLimitInMB=2048)
 Procedure which checks that the predicted size of output files are correct according to outputSizeLimitInMB.
 
int main (int argc, char **argv)
 the main
 

Detailed Description

Tool for IGMplot main.

Function Documentation

◆ checkOutputFileSize()

void checkOutputFileSize ( const double predictedOutputSize,
const bool outputSizeLimitActivated,
const unsigned int outputSizeLimitInMB )

Procedure which checks that the predicted size of output files are correct according to outputSizeLimitInMB.

Parameters
predictedOutputSizeThe predicted size according to a NCISolver object
outputSizeLimitActivatedIf true check that predictedOutputSize < outputSizeLimitInGP
outputSizeLimitInMBThe allowed max size of output files
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