vdw_new.cpp File Reference

#include <iostream>
#include <Eigen/Core>

Macros
#define	SCALAR   float
#define	SIZE   10000
#define	REPEAT   10000

Typedefs
typedef Matrix< SCALAR, Eigen::Dynamic, 1 >	Vec

Functions
SCALAR	E_VDW (const Vec &interactions1, const Vec &interactions2)
int	main ()

Macro Definition Documentation

REPEAT

#define REPEAT   10000

SCALAR

#define SCALAR   float

SIZE

#define SIZE   10000

Typedef Documentation

Vec

typedef Matrix<SCALAR, Eigen::Dynamic, 1> Vec

Function Documentation

E_VDW()

SCALAR E_VDW	(	const Vec &	interactions1,
		const Vec &	interactions2
	)

                                                                 {
  return (interactions2.cwise() / interactions1).cwise().cube().cwise().square().cwise().square().sum();
}

Referenced by main().

main()

int main

(

)

           {
  //
  //          1   2   3   4  ... (interactions)
  // ka       .   .   .   .  ...
  // rab      .   .   .   .  ...
  // energy   .   .   .   .  ...
  // ...     ... ... ... ... ...
  // (variables
  //    for
  // interaction)
  //
  Vec interactions1(SIZE), interactions2(SIZE);  // SIZE is the number of vdw interactions in our system
  // SetupCalculations()
  SCALAR rab = 1.0;
  interactions1.setConstant(2.4);
  interactions2.setConstant(rab);
 
  // Energy()
  SCALAR energy = 0.0;
  for (unsigned int i = 0; i < REPEAT; ++i) {
    energy += E_VDW(interactions1, interactions2);
    energy *= 1 + 1e-20 * i;  // prevent compiler from optimizing the loop
  }
  cout << "energy = " << energy << endl;
}

References e(), E_VDW(), i, REPEAT, SCALAR, Eigen::PlainObjectBase< Derived >::setConstant(), and SIZE.