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Clean jastrow output #1525

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merged 4 commits into from
Apr 3, 2019
Merged

Clean jastrow output #1525

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3c830c0
Clean up some output for Jastrow factors
markdewing Mar 30, 2019
d925945
Add more output for eeI Jastrow
markdewing Mar 30, 2019
289be8b
Merge remote-tracking branch 'upstream/develop' into clean_jastrow_ou…
markdewing Apr 3, 2019
98097b6
Changes to Jastrow output based on feedback
markdewing Apr 3, 2019
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19 changes: 11 additions & 8 deletions src/QMCWaveFunctions/Jastrow/BsplineFunctor.h
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Original file line number Diff line number Diff line change
Expand Up @@ -396,7 +396,10 @@ struct BsplineFunctor : public OptimizableFunctorBase
rAttrib.put(cur);
if (radius < 0.0)
if (periodic)
app_log() << " Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = " << cutoff_radius << ".\n";
{
app_log() << " Jastrow cutoff unspecified. Setting to Wigner-Seitz radius = " << cutoff_radius << std::endl;
app_log() << std::endl;
}
else
{
APP_ABORT(" Jastrow cutoff unspecified. Cutoff must be given when using open boundary conditions");
Expand All @@ -419,9 +422,9 @@ struct BsplineFunctor : public OptimizableFunctorBase
{
PRE.error("You must specify a positive number of parameters for the Bspline jastrow function.", true);
}
app_log() << " size = " << NumParams << " parameters " << std::endl;
app_log() << " cusp = " << CuspValue << std::endl;
app_log() << " rcut = " << cutoff_radius << std::endl;
app_summary() << " Number of parameters: " << NumParams << std::endl;
app_summary() << " Cusp: " << CuspValue << std::endl;
app_summary() << " Cutoff radius: " << cutoff_radius << std::endl;
resize(NumParams);
// Now read coefficents
xmlNodePtr xmlCoefs = cur->xmlChildrenNode;
Expand All @@ -448,7 +451,7 @@ struct BsplineFunctor : public OptimizableFunctorBase
Parameters = params;
else
{
app_log() << "Changing number of Bspline parameters from " << params.size() << " to " << NumParams
app_log() << " Changing number of Bspline parameters from " << params.size() << " to " << NumParams
<< ". Performing fit:\n";
// Fit function to new number of parameters
const int numPoints = 500;
Expand Down Expand Up @@ -488,8 +491,9 @@ struct BsplineFunctor : public OptimizableFunctorBase
sstr << id << "_" << i;
myVars.insert(sstr.str(), Parameters[i], !notOpt, optimize::LOGLINEAR_P);
}
app_log() << "Parameter Name Value\n";
myVars.print(app_log());
int left_pad_space = 5;
app_log() << std::endl;
myVars.print(app_log(), left_pad_space, true);
}
xmlCoefs = xmlCoefs->next;
}
Expand Down Expand Up @@ -550,7 +554,6 @@ struct BsplineFunctor : public OptimizableFunctorBase
sstr << id << "_" << i;
myVars.insert(sstr.str(), Parameters[i], true, optimize::LOGLINEAR_P);
}
app_log() << "Parameter Name Value\n";
myVars.print(app_log());
}
else
Expand Down
6 changes: 6 additions & 0 deletions src/QMCWaveFunctions/Jastrow/JastrowBuilder.cpp
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Expand Up @@ -61,6 +61,12 @@ bool JastrowBuilder::put(xmlNodePtr cur)
app_warning() << " JastrowBuilder::put does not have name " << std::endl;
return false;
}
app_summary() << std::endl;
app_summary() << " Jastrow" << std::endl;
app_summary() << " -------" << std::endl;
app_summary() << " Name: " << nameOpt << " Type: " << typeOpt << " Function: " << funcOpt << std::endl;
app_summary() << std::endl;

if (typeOpt.find("One") < typeOpt.size())
return addOneBody(cur);
if (typeOpt.find("Two") < typeOpt.size())
Expand Down
12 changes: 7 additions & 5 deletions src/QMCWaveFunctions/Jastrow/PolynomialFunctor3D.h
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Expand Up @@ -925,9 +925,10 @@ struct PolynomialFunctor3D : public OptimizableFunctorBase
PRE.error("You must specify a positive number for \"isize\"", true);
if (N_ee == 0)
PRE.error("You must specify a positive number for \"esize\"", true);
// app_log() << " esize = " << NumParams_ee << " parameters " << std::endl;
// app_log() << " isize = " << NumParams_eI << " parameters " << std::endl;
// app_log() << " rcut = " << cutoff_radius << std::endl;
app_summary() << " Ion: " << iSpecies << " electron-electron: " << eSpecies1 << " - " << eSpecies2 << std::endl;
app_summary() << " Number of parameters for e-e: " << N_ee << ", for e-I: " << N_eI << std::endl;
app_summary() << " Cutoff radius: " << cutoff_radius << std::endl;
app_summary() << std::endl;
resize(N_eI, N_ee);
// Now read coefficents
xmlNodePtr xmlCoefs = cur->xmlChildrenNode;
Expand Down Expand Up @@ -979,8 +980,9 @@ struct PolynomialFunctor3D : public OptimizableFunctorBase
// }
if (!notOpt)
{
app_log() << "Parameter Name Value\n";
myVars.print(app_log());
int left_pad_spaces = 6;
myVars.print(app_log(), left_pad_spaces, true);
app_log() << std::endl;
}
}
xmlCoefs = xmlCoefs->next;
Expand Down
7 changes: 6 additions & 1 deletion src/QMCWaveFunctions/Jastrow/RadialJastrowBuilder.cpp
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Expand Up @@ -251,7 +251,8 @@ bool RadialJastrowBuilder::createJ2(xmlNodePtr cur)
RealType qq = species(chargeInd, ia) * species(chargeInd, ib);
cusp = (ia == ib) ? -0.25 * qq : -0.5 * qq;
}
app_log() << " RadialJastrowBuilder adds a functor with cusp = " << cusp << std::endl;
app_summary() << " Radial function for species: " << spA << " - " << spB << std::endl;
app_debug() << " RadialJastrowBuilder adds a functor with cusp = " << cusp << std::endl;

auto* functor = new RadFuncType();
functor->setCusp(cusp);
Expand All @@ -263,6 +264,8 @@ bool RadialJastrowBuilder::createJ2(xmlNodePtr cur)
initTwoBodyFunctor(*functor, -cusp / 0.5);
}

app_summary() << std::endl;

J2->addFunc(ia, ib, functor);
dJ2->addFunc(ia, ib, functor);

Expand Down Expand Up @@ -348,7 +351,9 @@ bool RadialJastrowBuilder::createJ1(xmlNodePtr cur)
targetPtcl.getName(),
true);
}
app_summary() << " Radial function for element: " << speciesA << std::endl;
functor->put(kids);
app_summary() << std::endl;
J1->addFunc(ig, functor, jg);
dJ1->addFunc(ig, functor, jg);
success = true;
Expand Down