From c9560df4a0c274eb5011f0596682a3cf3274363e Mon Sep 17 00:00:00 2001
From: Benoit Jacob <jacob.benoit.1@gmail.com>
Date: Mon, 23 Jun 2008 22:00:18 +0000
Subject: * add ei_pdiv intrinsic, make quotient functor vectorizable * add vdw
 benchmark from Tim's real-world use case

---
 bench/vdw_new.cpp | 84 +++++++++++++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 84 insertions(+)
 create mode 100644 bench/vdw_new.cpp

(limited to 'bench/vdw_new.cpp')

diff --git a/bench/vdw_new.cpp b/bench/vdw_new.cpp
new file mode 100644
index 000000000..b1237c4c7
--- /dev/null
+++ b/bench/vdw_new.cpp
@@ -0,0 +1,84 @@
+#include <Eigen/Core>
+
+namespace Eigen {
+
+template<typename Scalar> struct pow12_op EIGEN_EMPTY_STRUCT {
+  inline const Scalar operator() (const Scalar& a) const
+  {
+      Scalar b = a*a*a;
+      Scalar c = b*b;
+      return c*c;
+  }
+  template<typename PacketScalar>
+  inline const PacketScalar packetOp(const PacketScalar& a) const
+  {
+      PacketScalar b = ei_pmul(a, ei_pmul(a, a));
+      PacketScalar c = ei_pmul(b, b);
+      return ei_pmul(c, c);
+  }
+};
+
+template<typename Scalar>
+struct ei_functor_traits<pow12_op<Scalar> >
+{
+  enum {
+    Cost = 4 * NumTraits<Scalar>::MulCost,
+    PacketAccess = int(ei_packet_traits<Scalar>::size) > 1
+  };
+};
+
+} // namespace Eigen
+
+using Eigen::pow12_op;
+USING_PART_OF_NAMESPACE_EIGEN
+
+#ifndef SCALAR
+#define SCALAR float
+#endif
+
+#ifndef SIZE
+#define SIZE 10000
+#endif
+
+#ifndef REPEAT
+#define REPEAT 10000
+#endif
+
+typedef Matrix<SCALAR, Eigen::Dynamic, 1> Vec;
+
+using namespace std;
+
+SCALAR E_VDW(const Vec &interactions1, const Vec &interactions2)
+{
+  return interactions2
+         .cwiseQuotient(interactions1)
+         .cwise(pow12_op<SCALAR>())
+         .sum();
+}
+
+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;
+}
-- 
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