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Handle disabled variational parameters in rotation derivatives #4581

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May 3, 2023
Merged

Handle disabled variational parameters in rotation derivatives #4581

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f15672e
Add check for disabled variational parameters
markdewing May 2, 2023
b7248fe
Test for out-of-bounds access with disabled VP
markdewing May 2, 2023
786adb9
Fix comment
markdewing May 2, 2023
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121 changes: 68 additions & 53 deletions src/QMCWaveFunctions/RotatedSPOs.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -688,10 +688,13 @@ void RotatedSPOs::evaluateDerivRatios(const VirtualParticleSet& VP,

for (int i = 0; i < m_act_rot_inds.size(); i++)
{
int kk = myVars.where(i);
const int p = m_act_rot_inds.at(i).first;
const int q = m_act_rot_inds.at(i).second;
dratios(iat, kk) = T(p, q) - T_orig(p, q); // dratio size is (nknot, num_vars)
int kk = myVars.where(i);
if (kk >= 0)
{
const int p = m_act_rot_inds.at(i).first;
const int q = m_act_rot_inds.at(i).second;
dratios(iat, kk) = T(p, q) - T_orig(p, q); // dratio size is (nknot, num_vars)
}
}
}
}
Expand Down Expand Up @@ -735,10 +738,13 @@ void RotatedSPOs::evaluateDerivativesWF(ParticleSet& P,

for (int i = 0; i < m_act_rot_inds.size(); i++)
{
int kk = myVars.where(i);
const int p = m_act_rot_inds.at(i).first;
const int q = m_act_rot_inds.at(i).second;
dlogpsi[kk] = T(p, q);
int kk = myVars.where(i);
if (kk >= 0)
{
const int p = m_act_rot_inds.at(i).first;
const int q = m_act_rot_inds.at(i).second;
dlogpsi[kk] = T(p, q);
}
}
}

Expand Down Expand Up @@ -837,11 +843,14 @@ void RotatedSPOs::evaluateDerivatives(ParticleSet& P,

for (int i = 0; i < m_act_rot_inds.size(); i++)
{
int kk = myVars.where(i);
const int p = m_act_rot_inds.at(i).first;
const int q = m_act_rot_inds.at(i).second;
dlogpsi[kk] += T(p, q);
dhpsioverpsi[kk] += ValueType(-0.5) * Y4(p, q);
int kk = myVars.where(i);
if (kk >= 0)
{
const int p = m_act_rot_inds.at(i).first;
const int q = m_act_rot_inds.at(i).second;
dlogpsi[kk] += T(p, q);
dhpsioverpsi[kk] += ValueType(-0.5) * Y4(p, q);
}
}
}

Expand Down Expand Up @@ -1368,35 +1377,38 @@ In addition I will be using a special generalization of the kinetic operator whi
for (int mu = 0, k = parameter_start_index; k < (parameter_start_index + parameters_size); k++, mu++)
{
int kk = myVars.where(k);
const int i(m_act_rot_inds[mu].first), j(m_act_rot_inds[mu].second);
if (i <= nel - 1 && j > nel - 1)
{
dhpsioverpsi[kk] +=
ValueType(-0.5 * Y4(i, j) -
0.5 *
(-K5T(i, j) + K5T(j, i) + TK5T(i, j) + K2AiB(i, j) - K2AiB(j, i) - TK2AiB(i, j) - K2XA(i, j) +
K2XA(j, i) + TK2XA(i, j) - MK2T(i, j) + K1T(i, j) - K1T(j, i) - TK1T(i, j) -
const2 / const1 * K2T(i, j) + const2 / const1 * K2T(j, i) + const2 / const1 * TK2T(i, j) +
K3T(i, j) - K3T(j, i) - TK3T(i, j) - K2T(i, j) + K2T(j, i) + TK2T(i, j)));
}
else if (i <= nel - 1 && j <= nel - 1)
if (kk >= 0)
{
dhpsioverpsi[kk] += ValueType(
-0.5 * (Y4(i, j) - Y4(j, i)) -
0.5 *
(-K5T(i, j) + K5T(j, i) + TK5T(i, j) - TK5T(j, i) + K2AiB(i, j) - K2AiB(j, i) - TK2AiB(i, j) +
TK2AiB(j, i) - K2XA(i, j) + K2XA(j, i) + TK2XA(i, j) - TK2XA(j, i) - MK2T(i, j) + MK2T(j, i) +
K1T(i, j) - K1T(j, i) - TK1T(i, j) + TK1T(j, i) - const2 / const1 * K2T(i, j) +
const2 / const1 * K2T(j, i) + const2 / const1 * TK2T(i, j) - const2 / const1 * TK2T(j, i) + K3T(i, j) -
K3T(j, i) - TK3T(i, j) + TK3T(j, i) - K2T(i, j) + K2T(j, i) + TK2T(i, j) - TK2T(j, i)));
}
else
{
dhpsioverpsi[kk] += ValueType(-0.5 *
(-K5T(i, j) + K5T(j, i) + K2AiB(i, j) - K2AiB(j, i) - K2XA(i, j) + K2XA(j, i)
const int i(m_act_rot_inds[mu].first), j(m_act_rot_inds[mu].second);
if (i <= nel - 1 && j > nel - 1)
{
dhpsioverpsi[kk] +=
ValueType(-0.5 * Y4(i, j) -
0.5 *
(-K5T(i, j) + K5T(j, i) + TK5T(i, j) + K2AiB(i, j) - K2AiB(j, i) - TK2AiB(i, j) - K2XA(i, j) +
K2XA(j, i) + TK2XA(i, j) - MK2T(i, j) + K1T(i, j) - K1T(j, i) - TK1T(i, j) -
const2 / const1 * K2T(i, j) + const2 / const1 * K2T(j, i) + const2 / const1 * TK2T(i, j) +
K3T(i, j) - K3T(j, i) - TK3T(i, j) - K2T(i, j) + K2T(j, i) + TK2T(i, j)));
}
else if (i <= nel - 1 && j <= nel - 1)
{
dhpsioverpsi[kk] += ValueType(
-0.5 * (Y4(i, j) - Y4(j, i)) -
0.5 *
(-K5T(i, j) + K5T(j, i) + TK5T(i, j) - TK5T(j, i) + K2AiB(i, j) - K2AiB(j, i) - TK2AiB(i, j) +
TK2AiB(j, i) - K2XA(i, j) + K2XA(j, i) + TK2XA(i, j) - TK2XA(j, i) - MK2T(i, j) + MK2T(j, i) +
K1T(i, j) - K1T(j, i) - TK1T(i, j) + TK1T(j, i) - const2 / const1 * K2T(i, j) +
const2 / const1 * K2T(j, i) + const2 / const1 * TK2T(i, j) - const2 / const1 * TK2T(j, i) + K3T(i, j) -
K3T(j, i) - TK3T(i, j) + TK3T(j, i) - K2T(i, j) + K2T(j, i) + TK2T(i, j) - TK2T(j, i)));
}
else
{
dhpsioverpsi[kk] += ValueType(-0.5 *
(-K5T(i, j) + K5T(j, i) + K2AiB(i, j) - K2AiB(j, i) - K2XA(i, j) + K2XA(j, i)

+ K1T(i, j) - K1T(j, i) - const2 / const1 * K2T(i, j) +
const2 / const1 * K2T(j, i) + K3T(i, j) - K3T(j, i) - K2T(i, j) + K2T(j, i)));
+ K1T(i, j) - K1T(j, i) - const2 / const1 * K2T(i, j) +
const2 / const1 * K2T(j, i) + K3T(i, j) - K3T(j, i) - K2T(i, j) + K2T(j, i)));
}
}
}
}
Expand Down Expand Up @@ -1549,20 +1561,23 @@ void RotatedSPOs::table_method_evalWF(Vector<ValueType>& dlogpsi,
for (int mu = 0, k = parameter_start_index; k < (parameter_start_index + parameters_size); k++, mu++)
{
int kk = myVars.where(k);
const int i(m_act_rot_inds[mu].first), j(m_act_rot_inds[mu].second);
if (i <= nel - 1 && j > nel - 1)
{
dlogpsi[kk] +=
ValueType(detValues_up[0] * (Table(i, j)) * const0 * (1 / psiCurrent) + (K4T(i, j) - K4T(j, i) - TK4T(i, j)));
}
else if (i <= nel - 1 && j <= nel - 1)
{
dlogpsi[kk] += ValueType(detValues_up[0] * (Table(i, j) - Table(j, i)) * const0 * (1 / psiCurrent) +
(K4T(i, j) - TK4T(i, j) - K4T(j, i) + TK4T(j, i)));
}
else
if (kk >= 0)
{
dlogpsi[kk] += ValueType((K4T(i, j) - K4T(j, i)));
const int i(m_act_rot_inds[mu].first), j(m_act_rot_inds[mu].second);
if (i <= nel - 1 && j > nel - 1)
{
dlogpsi[kk] += ValueType(detValues_up[0] * (Table(i, j)) * const0 * (1 / psiCurrent) +
(K4T(i, j) - K4T(j, i) - TK4T(i, j)));
}
else if (i <= nel - 1 && j <= nel - 1)
{
dlogpsi[kk] += ValueType(detValues_up[0] * (Table(i, j) - Table(j, i)) * const0 * (1 / psiCurrent) +
(K4T(i, j) - TK4T(i, j) - K4T(j, i) + TK4T(j, i)));
}
else
{
dlogpsi[kk] += ValueType((K4T(i, j) - K4T(j, i)));
}
}
}
}
Expand Down
6 changes: 6 additions & 0 deletions src/QMCWaveFunctions/tests/test_RotatedSPOs_LCAO.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -400,6 +400,12 @@ TEST_CASE("Rotated LCAO WF2 with jastrow", "[qmcapp]")
CHECK(dhpsioverpsi[0] == ValueApprox(32.462519534916666));
CHECK(dhpsioverpsi[1] == ValueApprox(10.047601212881027));
CHECK(dhpsioverpsi[2] == ValueApprox(2.0820644399551895));

// Check for out-of-bounds array access when a variable is disabled.
// When a variable is disabled, myVars.where() returns -1.
opt_vars.insert("rot-spo-up_orb_rot_0000_0001", 0.0, false);
psi->checkOutVariables(opt_vars);
psi->evaluateDerivatives(*elec, opt_vars, dlogpsi, dhpsioverpsi);
}

// Test the case where the rotation has already been applied to
Expand Down