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committedMar 15, 2025
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‎src/QMCWaveFunctions/Jastrow/JeeIOrbitalSoA.h

+4-11
Original file line numberDiff line numberDiff line change
@@ -1121,7 +1121,6 @@ class JeeIOrbitalSoA : public WaveFunctionComponent
11211121

11221122
inline GradType evalGradSource(ParticleSet& P, ParticleSet& source, int isrc) override
11231123
{
1124-
GradType return_val(0);
11251124
constexpr valT czero(0);
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constexpr valT cone(1);
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constexpr valT cminus(-1);
@@ -1132,10 +1131,9 @@ class JeeIOrbitalSoA : public WaveFunctionComponent
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const auto& ee_dists = ee_table.getDistances();
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const auto& ee_displs = ee_table.getDisplacements();
11341133

1135-
build_compact_list(P);
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TinyVector<RealType, 3> u3grad;
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Tensor<RealType, 3> u3hess;
1138-
int iat = isrc;
1136+
const int iat = isrc;
11391137

11401138
posT ion_deriv(0);
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const int ig = Ions.GroupID[iat];
@@ -1166,8 +1164,7 @@ class JeeIOrbitalSoA : public WaveFunctionComponent
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}
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}
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}
1169-
return_val = ion_deriv;
1170-
return return_val;
1167+
return ion_deriv;;
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}
11721169

11731170
inline GradType evalGradSource(ParticleSet& P,
@@ -1176,7 +1173,6 @@ class JeeIOrbitalSoA : public WaveFunctionComponent
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TinyVector<ParticleSet::ParticleGradient, OHMMS_DIM>& grad_grad,
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TinyVector<ParticleSet::ParticleLaplacian, OHMMS_DIM>& lapl_grad) override
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{
1179-
GradType return_val(0);
11801176
constexpr valT czero(0);
11811177
constexpr valT cone(1);
11821178
constexpr valT cminus(-1);
@@ -1187,8 +1183,6 @@ class JeeIOrbitalSoA : public WaveFunctionComponent
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const auto& ee_dists = ee_table.getDistances();
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const auto& ee_displs = ee_table.getDisplacements();
11891185

1190-
build_compact_list(P);
1191-
11921186
ParticleSet::ParticleGradient G;
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ParticleSet::ParticleLaplacian L;
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G.resize(4);
@@ -1204,7 +1198,7 @@ class JeeIOrbitalSoA : public WaveFunctionComponent
12041198

12051199
TinyVector<TinyVector<RealType, 3>, 3> identmat(e1, e2, e3);
12061200

1207-
int iat = isrc;
1201+
const int iat = isrc;
12081202

12091203
posT ion_deriv(0);
12101204
const int ig = Ions.GroupID[iat];
@@ -1278,8 +1272,7 @@ class JeeIOrbitalSoA : public WaveFunctionComponent
12781272
}
12791273
}
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}
1281-
return_val = ion_deriv;
1282-
return return_val;
1275+
return ion_deriv;;
12831276
}
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};
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