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Fix formatting
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
1 parent d7a5d31 commit 2a8b6d4

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avogadro/core/gaussiansettools.cpp

Lines changed: 9 additions & 21 deletions
Original file line numberDiff line numberDiff line change
@@ -11,7 +11,6 @@
1111

1212
#include <iostream>
1313

14-
1514
using std::vector;
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namespace Avogadro::Core {
@@ -22,9 +21,7 @@ GaussianSetTools::GaussianSetTools(Molecule* mol) : m_molecule(mol)
2221
m_basis = dynamic_cast<GaussianSet*>(m_molecule->basisSet());
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}
2423

25-
GaussianSetTools::~GaussianSetTools()
26-
{
27-
}
24+
GaussianSetTools::~GaussianSetTools() {}
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2926
bool GaussianSetTools::calculateMolecularOrbital(Cube& cube, int moNumber) const
3027
{
@@ -55,7 +52,7 @@ double GaussianSetTools::calculateMolecularOrbital(const Vector3& position,
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}
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5754
bool GaussianSetTools::calculateElectronDensity(Cube& cube) const
58-
{
55+
{
5956
const MatrixX& matrix = m_basis->densityMatrix();
6057
if (matrix.rows() == 0 || matrix.cols() == 0) {
6158
// we don't have a density matrix, so generate one
@@ -160,7 +157,7 @@ inline vector<double> GaussianSetTools::calculateValues(
160157
// Calculate the deltas for the position
161158
for (Index i = 0; i < atomsSize; ++i) {
162159
deltas.emplace_back(pos -
163-
(m_molecule->atom(i).position3d() * ANGSTROM_TO_BOHR));
160+
(m_molecule->atom(i).position3d() * ANGSTROM_TO_BOHR));
164161
dr2.push_back(deltas[i].squaredNorm());
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}
166163

@@ -253,7 +250,7 @@ inline void GaussianSetTools::pointD(unsigned int moIndex, const Vector3& delta,
253250
i < m_basis->gtoIndices()[moIndex + 1]; ++i) {
254251
// Calculate the common factor
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double tmpGTO = exp(-gtoA[i] * dr2);
256-
for (double & component : components)
253+
for (double& component : components)
257254
component += gtoCN[cIndex++] * tmpGTO;
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}
259256

@@ -286,7 +283,7 @@ inline void GaussianSetTools::pointD5(unsigned int moIndex,
286283
i < m_basis->gtoIndices()[moIndex + 1]; ++i) {
287284
// Calculate the common factor
288285
double tmpGTO = exp(-gtoA[i] * dr2);
289-
for (double & component : components)
286+
for (double& component : components)
290287
component += gtoCN[cIndex++] * tmpGTO;
291288
}
292289

@@ -325,7 +322,7 @@ inline void GaussianSetTools::pointF(unsigned int moIndex, const Vector3& delta,
325322
i < m_basis->gtoIndices()[moIndex + 1]; ++i) {
326323
// Calculate the common factor
327324
double tmpGTO = exp(-gtoA[i] * dr2);
328-
for (double & component : components)
325+
for (double& component : components)
329326
component += gtoCN[cIndex++] * tmpGTO;
330327
}
331328

@@ -343,16 +340,7 @@ inline void GaussianSetTools::pointF(unsigned int moIndex, const Vector3& delta,
343340
double componentsF[10] = {
344341
// molden order
345342
// e.g https://gau2grid.readthedocs.io/en/latest/order.html
346-
xxx,
347-
yyy,
348-
zzz,
349-
xyy,
350-
xxy,
351-
xxz,
352-
xzz,
353-
yzz,
354-
yyz,
355-
xyz
343+
xxx, yyy, zzz, xyy, xxy, xxz, xzz, yzz, yyz, xyz
356344
};
357345

358346
for (int i = 0; i < 10; ++i)
@@ -378,7 +366,7 @@ inline void GaussianSetTools::pointF7(unsigned int moIndex,
378366
i < m_basis->gtoIndices()[moIndex + 1]; ++i) {
379367
// Calculate the common factor
380368
double tmpGTO = exp(-gtoA[i] * dr2);
381-
for (double & component : components)
369+
for (double& component : components)
382370
component += gtoCN[cIndex++] * tmpGTO;
383371
}
384372

@@ -425,4 +413,4 @@ final normalization
425413
values[baseIndex + i] += components[i] * componentsF[i];
426414
}
427415

428-
} // End Avogadro namespace
416+
} // namespace Avogadro::Core

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