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Fix cusp for NaN's and catch bracketing failures #1594

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merged 4 commits into from
May 13, 2019
Merged

Fix cusp for NaN's and catch bracketing failures #1594

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52ca70a
Increase the bracket iteration count even further.
markdewing May 10, 2019
8edcb86
Catch bracket errors during cusp minimization
markdewing May 10, 2019
51ef82d
Fix error message on bracketing failure for phi0
markdewing May 10, 2019
f7ebe61
Merge branch 'develop' into cusp_nan_fix
prckent May 13, 2019
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6 changes: 5 additions & 1 deletion src/Numerics/MinimizeOneDim.h
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Original file line number Diff line number Diff line change
Expand Up @@ -97,8 +97,12 @@ Bracket_min_t<T> bracket_minimum(const F& f, T initial_value, T bound_max = -1.0
{
delx *= 5;
}
cnt++;
if (cnt == 10000)
{
delx *= 5;
}
cnt++;
if (cnt == 100000)
{
throw std::runtime_error("Failed to bracket minimum");
}
Expand Down
48 changes: 34 additions & 14 deletions src/QMCWaveFunctions/lcao/CuspCorrection.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -282,10 +282,13 @@ void getCurrentLocalEnergy(const ValueVector_t& pos,
for (int i = 0; i < pos.size(); i++)
{
RealType r = pos[i];
// prevent NaN's if phiBar is zero
RealType offset = 1e-12;
if (r <= Rc)
{
RealType dp = cusp.dpr(r);
ELcurr[i] = -0.5 * cusp.Rr(r) * (2.0 * dp / r + cusp.d2pr(r) + dp * dp) / cusp.phiBar(r, phiMO) - Zeff / r + dE;
ELcurr[i] = -0.5 * cusp.Rr(r) * (2.0 * dp / r + cusp.d2pr(r) + dp * dp) / (offset + cusp.phiBar(r, phiMO)) -
Zeff / r + dE;
}
else
{
Expand Down Expand Up @@ -383,12 +386,20 @@ RealType minimizeForPhiAtZero(CuspCorrection& cusp,
getIdealLocalEnergy(pos, Z, cusp.cparam.Rc, ELorigAtRc, ELideal);
phiMO.phi_vgl(cusp.cparam.Rc, vglAtRc.val, vglAtRc.grad, vglAtRc.lap);

RealType start_phi0 = phiMO.phi(0.0);
Bracket_min_t<RealType> bracket = bracket_minimum(
[&](RealType x) -> RealType {
return evaluateForPhi0Body(x, pos, ELcurr, ELideal, cusp, phiMO, vglAtRc, eta0, ELorigAtRc, Z);
},
start_phi0);
RealType start_phi0 = phiMO.phi(0.0);
Bracket_min_t<RealType> bracket(start_phi0, 0.0, 0.0, false);
try
{
bracket = bracket_minimum(
[&](RealType x) -> RealType {
return evaluateForPhi0Body(x, pos, ELcurr, ELideal, cusp, phiMO, vglAtRc, eta0, ELorigAtRc, Z);
},
start_phi0);
}
catch (const std::runtime_error& e)
{
APP_ABORT("Bracketing minimum failed for finding phi0. \n");
}

auto min_res = find_minimum(
[&](RealType x) -> RealType {
Expand All @@ -412,13 +423,22 @@ void minimizeForRc(CuspCorrection& cusp,
ValueVector_t& ELcurr,
ValueVector_t& ELideal)
{
RealType Rc = Rc_init;
Bracket_min_t<RealType> bracket = bracket_minimum(
[&](RealType x) -> RealType {
cusp.cparam.Rc = x;
return minimizeForPhiAtZero(cusp, phiMO, Z, eta0, pos, ELcurr, ELideal);
},
Rc_init, Rc_max);
RealType Rc = Rc_init;
Bracket_min_t<RealType> bracket(Rc_init, 0.0, 0.0, false);
try
{
bracket = bracket_minimum(
[&](RealType x) -> RealType {
cusp.cparam.Rc = x;
return minimizeForPhiAtZero(cusp, phiMO, Z, eta0, pos, ELcurr, ELideal);
},
Rc_init, Rc_max);
}
catch (const std::runtime_error& e)
{
APP_ABORT("Bracketing minimum failed for finding rc. \n");
}


if (bracket.success)
{
Expand Down