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Reci

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Prateek Kumar Pandey
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19 views1 page

Reci

Uploaded by

Prateek Kumar Pandey
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as TXT, PDF, TXT or read online on Scribd
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#include "libinclude.

h"
#include "const.h"
#include "fundec.h"

#define ENABLE_OMP 1

double reci0(double **PosIons, float *charge_prod, int natoms, double betaa, float
**box){
double energy = 0;
double
Length[3]={sqrt(dotProduct(box[0],box[0],3)),sqrt(dotProduct(box[1],box[1],3)),sqrt
(dotProduct(box[2],box[2],3))};

#if defined ENABLE_OMP


omp_set_num_threads(thread::hardware_concurrency());
#pragma omp parallel for schedule(runtime) reduction(+: energy)
#endif

for (int i = 1; i < natoms; i++){


for (int j = 0; j < i; j++){
energy+=charge_prod[i*(i-1)/2+j]*F_0((PosIons[i][2]-PosIons[j]
[2])*betaa);
}
}

return 2*sqrt(M_PI)*energy/(betaa*Length[0]*Length[1]);;
}

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