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Eliminate dangling temporary warning
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Signed-off-by: Geoff Hutchison <[email protected]>
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@ghutchis
ghutchis committed Nov 28, 2024
1 parent 9b261c6 commit 8da0928
Showing 1 changed file with 17 additions and 11 deletions.
28 changes: 17 additions & 11 deletions avogadro/core/gaussiansettools.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -271,11 +271,11 @@ inline void GaussianSetTools::pointP(unsigned int moIndex, const Vector3& delta,

// Now iterate through the GTOs and sum their contributions
unsigned int cIndex = m_basis->cIndices()[moIndex];
double tmpGTO = 0.0;
for (unsigned int i = m_basis->gtoIndices()[moIndex];
i < m_basis->gtoIndices()[moIndex + 1]; ++i) {
double tmpGTO = exp(-m_basis->gtoA()[i] * dr2);
tmpGTO = exp(-m_basis->gtoA()[i] * dr2);
for (unsigned int j = 0; j < 3; ++j) {
// m_values[baseIndex + i] = m_basis->gtoCN()[cIndex++] * tmpGTO;
components[j] += m_basis->gtoCN()[cIndex++] * tmpGTO;
}
}
Expand All @@ -298,10 +298,11 @@ inline void GaussianSetTools::pointD(unsigned int moIndex, const Vector3& delta,

// Now iterate through the GTOs and sum their contributions
unsigned int cIndex = m_basis->cIndices()[moIndex];
double tmpGTO = 0.0;
for (unsigned int i = m_basis->gtoIndices()[moIndex];
i < m_basis->gtoIndices()[moIndex + 1]; ++i) {
// Calculate the common factor
double tmpGTO = exp(-gtoA[i] * dr2);
tmpGTO = exp(-gtoA[i] * dr2);
for (double& component : components)
component += gtoCN[cIndex++] * tmpGTO;
}
Expand Down Expand Up @@ -331,10 +332,11 @@ inline void GaussianSetTools::pointD5(unsigned int moIndex,

// Now iterate through the D type GTOs and sum their contributions
unsigned int cIndex = m_basis->cIndices()[moIndex];
double tmpGTO = 0.0;
for (unsigned int i = m_basis->gtoIndices()[moIndex];
i < m_basis->gtoIndices()[moIndex + 1]; ++i) {
// Calculate the common factor
double tmpGTO = exp(-gtoA[i] * dr2);
tmpGTO = exp(-gtoA[i] * dr2);
for (double& component : components)
component += gtoCN[cIndex++] * tmpGTO;
}
Expand Down Expand Up @@ -371,10 +373,11 @@ inline void GaussianSetTools::pointF(unsigned int moIndex, const Vector3& delta,

// Now iterate through the GTOs and sum their contributions
unsigned int cIndex = m_basis->cIndices()[moIndex];
double tmpGTO = 0.0;
for (unsigned int i = m_basis->gtoIndices()[moIndex];
i < m_basis->gtoIndices()[moIndex + 1]; ++i) {
// Calculate the common factor
double tmpGTO = exp(-gtoA[i] * dr2);
tmpGTO = exp(-gtoA[i] * dr2);
for (double& component : components)
component += gtoCN[cIndex++] * tmpGTO;
}
Expand Down Expand Up @@ -415,10 +418,11 @@ inline void GaussianSetTools::pointF7(unsigned int moIndex,

// Now iterate through the F type GTOs and sum their contributions
unsigned int cIndex = m_basis->cIndices()[moIndex];
double tmpGTO = 0.0;
for (unsigned int i = m_basis->gtoIndices()[moIndex];
i < m_basis->gtoIndices()[moIndex + 1]; ++i) {
// Calculate the common factor
double tmpGTO = exp(-gtoA[i] * dr2);
tmpGTO = exp(-gtoA[i] * dr2);
for (double& component : components)
component += gtoCN[cIndex++] * tmpGTO;
}
Expand Down Expand Up @@ -481,10 +485,11 @@ inline void GaussianSetTools::pointG(unsigned int moIndex, const Vector3& delta,

// Now iterate through the G type GTOs and sum their contributions
unsigned int cIndex = m_basis->cIndices()[moIndex];
double tmpGTO = 0.0;
for (unsigned int i = m_basis->gtoIndices()[moIndex];
i < m_basis->gtoIndices()[moIndex + 1]; ++i) {
// Calculate the common factor
double tmpGTO = exp(-gtoA[i] * dr2);
tmpGTO = exp(-gtoA[i] * dr2);
for (double& component : components)
component += gtoCN[cIndex++] * tmpGTO;
}
Expand All @@ -496,16 +501,16 @@ inline void GaussianSetTools::pointG(unsigned int moIndex, const Vector3& delta,
const double zzzz = delta.z() * delta.z() * delta.z() * delta.z();
const double xxxy = delta.x() * delta.x() * delta.x() * delta.y();
const double xxxz = delta.x() * delta.x() * delta.x() * delta.z();
const double xyyy = delta.x() * delta.y() * delta.y() * delta.y();
const double yyyx = delta.y() * delta.y() * delta.y() * delta.x();
const double yyyz = delta.y() * delta.y() * delta.y() * delta.z();
const double zzzx = delta.z() * delta.z() * delta.z() * delta.x();
const double zzzy = delta.z() * delta.z() * delta.z() * delta.y();
const double xxyy = delta.x() * delta.x() * delta.y() * delta.y();
const double xxzz = delta.x() * delta.x() * delta.z() * delta.z();
const double yyzz = delta.y() * delta.y() * delta.z() * delta.z();
const double xxyz = delta.x() * delta.x() * delta.y() * delta.z();
const double xyyz = delta.x() * delta.y() * delta.y() * delta.z();
const double xyzz = delta.x() * delta.y() * delta.z() * delta.z();
const double yyxz = delta.y() * delta.y() * delta.x() * delta.z();
const double zzxy = delta.z() * delta.z() * delta.x() * delta.y();

// molden order
// https://www.theochem.ru.nl/molden/molden_format.html
Expand Down Expand Up @@ -535,10 +540,11 @@ inline void GaussianSetTools::pointG9(unsigned int moIndex,

// Now iterate through the GTOs and sum their contributions
unsigned int cIndex = m_basis->cIndices()[moIndex];
double tmpGTO = 0.0;
for (unsigned int i = m_basis->gtoIndices()[moIndex];
i < m_basis->gtoIndices()[moIndex + 1]; ++i) {
// Calculate the common factor
double tmpGTO = exp(-gtoA[i] * dr2);
tmpGTO = exp(-gtoA[i] * dr2);
for (double& component : components)
component += gtoCN[cIndex++] * tmpGTO;
}
Expand Down

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