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Removed debug printing. 

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2631 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Ken Esler 2008-04-22 23:09:51 +00:00
parent 5cf51c6eb1
commit cf6fd5ddb0
1 changed files with 16 additions and 20 deletions
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36
src/QMCWaveFunctions/Jastrow/BsplineFunctor.h
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@ -73,26 +73,22 @@ namespace qmcplusplus {
SplineCoefs[0] = Parameters[1] - 2.0*DeltaR * CuspValue;
for (int i=2; i<Parameters.size(); i++)
SplineCoefs[i+1] = Parameters[i];
string fname = (elementType != "") ? elementType : pairType;
fname = fname + ".dat";
// fprintf (stderr, "Writing %s file.\n", fname.c_str());
FILE *fout = fopen (fname.c_str(), "w");
for (real_type r=1.0e-5; r<Rcut; r+=0.01) {
real_type eps = 1.0e-6;
real_type du, d2u, du_FD, d2u_FD;
real_type u = evaluate (r, du, d2u);
real_type uplus = evaluate(r+eps);
real_type uminus = evaluate(r-eps);
du_FD = (uplus-uminus)/(2.0*eps);
d2u_FD = (uplus+uminus-2.0*u)/(eps*eps);
fprintf (fout, "%1.10e %1.10e %1.10e %1.10e %1.10e %1.10e\n",
r, evaluate(r), du, du_FD, d2u, d2u_FD);
}
fclose (fout);
cerr << "SplineCoefs = ";
for (int i=0; i<SplineCoefs.size(); i++)
cerr << SplineCoefs[i] << " ";
cerr << endl;
// string fname = (elementType != "") ? elementType : pairType;
// fname = fname + ".dat";
// // fprintf (stderr, "Writing %s file.\n", fname.c_str());
// FILE *fout = fopen (fname.c_str(), "w");
// for (real_type r=1.0e-5; r<Rcut; r+=0.01) {
// real_type eps = 1.0e-6;
// real_type du, d2u, du_FD, d2u_FD;
// real_type u = evaluate (r, du, d2u);
// real_type uplus = evaluate(r+eps);
// real_type uminus = evaluate(r-eps);
// du_FD = (uplus-uminus)/(2.0*eps);
// d2u_FD = (uplus+uminus-2.0*u)/(eps*eps);
// fprintf (fout, "%1.10e %1.10e %1.10e %1.10e %1.10e %1.10e\n",
// r, evaluate(r), du, du_FD, d2u, d2u_FD);
// }
// fclose (fout);
}
inline real_type evaluate(real_type r) {