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Fix finite differences for sub-orbitals of complex wavefunctions. 

Get the phase value from the correct place.

Also fix the relative error print out for the gradients.


git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6865 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Mark Dewing 2016-04-18 22:37:38 +00:00
parent 879117e533
commit bacbbf6c10
1 changed files with 8 additions and 3 deletions
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11
src/QMCDrivers/WaveFunctionTester.cpp
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@ -658,7 +658,12 @@ bool WaveFunctionTester::checkGradients(int lower_iat, int upper_iat,
fout << pad << "Gradient = " << setw(12) << G[iat] << endl;
fout << pad << " Finite diff = " << setw(12) << G_fd[iat] << endl;
fout << pad << " Error = " << setw(12) << G[iat]-G_fd[iat] << endl;
fout << pad << " Relative Error = " << setw(12) << G_err_rel << endl << endl;
fout << pad << " Relative Error = ";
for (int idim = 0; idim<OHMMS_DIM; idim++)
{
fout << G_err_rel[idim] << " ";
}
fout << endl << endl;
fout << pad << "Laplacian = " << setw(12) << L[iat] << endl;
fout << pad << " Finite diff = " << setw(12) << L_fd[iat] << endl;
fout << pad << " Error = " << setw(12) << L[iat]-L_fd[iat] << " Relative Error = " << L_err_rel << endl << endl;
@ -747,7 +752,7 @@ bool WaveFunctionTester::checkGradientAtConfiguration(MCWalkerConfiguration::Wal
W.makeMove(it->index,zeroR);
RealType logpsi0 = orb->evaluateLog(W, tmpG, tmpL);
RealType phase0 = Psi.getPhase();
RealType phase0 = orb->PhaseValue;
#if defined(QMC_COMPLEX)
ValueType logpsi = std::complex<OHMMS_PRECISION>(logpsi0,phase0);
#else
@ -793,7 +798,7 @@ bool WaveFunctionTester::checkGradientAtConfiguration(MCWalkerConfiguration::Wal
W.update();
RealType logpsi0 = det->evaluateLog(W, tmpG, tmpL);
RealType phase0 = Psi.getPhase();
RealType phase0 = det->PhaseValue;
#if defined(QMC_COMPLEX)
ValueType logpsi = std::complex<OHMMS_PRECISION>(logpsi0,phase0);
#else