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Corrected array initialisations.

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This commit is contained in:
Francois Coppens 2021-06-10 11:25:31 +02:00
parent efe96cbeea
commit 61844da5d3
1 changed files with 13 additions and 13 deletions
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26
src/Woodbury.cpp
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@ -18,15 +18,15 @@ bool WB2(double *Slater_inv, unsigned int Dim, double *Updates,
std::cerr << "Called Woodbury 2x2 kernel" << std::endl; std::cerr << "Called Woodbury 2x2 kernel" << std::endl;
// Construct V from Updates_index // Construct V from Updates_index
unsigned int V[2 * Dim]{0}; // 2 x Dim matrix stored in row-major order unsigned int V[2 * Dim]; // 2 x Dim matrix stored in row-major order
V[Updates_index[0] - 1] = 1; V[Updates_index[0] - 1] = 1;
V[Dim + Updates_index[1] - 1] = 1; V[Dim + Updates_index[1] - 1] = 1;
// Compute C // Compute C
double C[2 * Dim]{0}; double C[2 * Dim];
matMul2(Slater_inv, Updates, C, Dim, Dim, 2); matMul2(Slater_inv, Updates, C, Dim, Dim, 2);
// Compute B // Compute B
double B[4]{0}; double B[4];
matMul2(V, C, B, 2, Dim, 2); matMul2(V, C, B, 2, Dim, 2);
// Compute 1 + B // Compute 1 + B
B[0] += 1; B[0] += 1;
@ -34,7 +34,7 @@ bool WB2(double *Slater_inv, unsigned int Dim, double *Updates,
// Invert 1 + B with explicit formula for 2x2 inversion // Invert 1 + B with explicit formula for 2x2 inversion
double idet = 1.0 / (B[0] * B[3] - B[1] * B[2]); double idet = 1.0 / (B[0] * B[3] - B[1] * B[2]);
double Binv[4]{0}; double Binv[4];
Binv[0] = idet * B[3]; Binv[0] = idet * B[3];
Binv[1] = -1.0 * idet * B[1]; Binv[1] = -1.0 * idet * B[1];
Binv[2] = -1.0 * idet * B[2]; Binv[2] = -1.0 * idet * B[2];
@ -48,11 +48,11 @@ bool WB2(double *Slater_inv, unsigned int Dim, double *Updates,
} }
// Compute (S + U * V)^{-1} with Woobury identity // Compute (S + U * V)^{-1} with Woobury identity
double D[2 * Dim]{0}; double D[2 * Dim];
matMul2(V, Slater_inv, D, 2, Dim, Dim); matMul2(V, Slater_inv, D, 2, Dim, Dim);
double tmp[2 * Dim]{0}; double tmp[2 * Dim];
matMul2(Binv, D, tmp, 2, 2, Dim); matMul2(Binv, D, tmp, 2, 2, Dim);
double tmp2[Dim * Dim]{0}; double tmp2[Dim * Dim];
matMul2(C, tmp, tmp2, Dim, 2, Dim); matMul2(C, tmp, tmp2, Dim, 2, Dim);
for (unsigned int i = 0; i < Dim * Dim; i++) { for (unsigned int i = 0; i < Dim * Dim; i++) {
Slater_inv[i] -= tmp2[i]; Slater_inv[i] -= tmp2[i];
@ -66,16 +66,16 @@ bool WB3(double *Slater_inv, unsigned int Dim, double *Updates,
std::cerr << "Called Woodbury 3x3 kernel" << std::endl; std::cerr << "Called Woodbury 3x3 kernel" << std::endl;
// Construct V from Updates_index // Construct V from Updates_index
unsigned int V[3 * Dim]{0}; // 2 x Dim matrix stored in row-major order unsigned int V[3 * Dim]; // 2 x Dim matrix stored in row-major order
V[Updates_index[0] - 1] = 1; V[Updates_index[0] - 1] = 1;
V[Dim + Updates_index[1] - 1] = 1; V[Dim + Updates_index[1] - 1] = 1;
V[2 * Dim + Updates_index[2] - 1] = 1; V[2 * Dim + Updates_index[2] - 1] = 1;
// Compute C // Compute C
double C[3 * Dim]{0}; double C[3 * Dim];
matMul2(Slater_inv, Updates, C, Dim, Dim, 3); matMul2(Slater_inv, Updates, C, Dim, Dim, 3);
// Compute B // Compute B
double B[9]{0}; double B[9];
matMul2(V, C, B, 3, Dim, 3); matMul2(V, C, B, 3, Dim, 3);
// Compute 1 + B // Compute 1 + B
B[0] += 1; B[0] += 1;
@ -106,11 +106,11 @@ bool WB3(double *Slater_inv, unsigned int Dim, double *Updates,
} }
// Compute (S + U * V)^{-1} with Woobury identity // Compute (S + U * V)^{-1} with Woobury identity
double D[3 * Dim]{0}; double D[3 * Dim];
matMul2(V, Slater_inv, D, 3, Dim, Dim); matMul2(V, Slater_inv, D, 3, Dim, Dim);
double tmp[3 * Dim]{0}; double tmp[3 * Dim];
matMul2(Binv, D, tmp, 3, 3, Dim); matMul2(Binv, D, tmp, 3, 3, Dim);
double tmp2[Dim * Dim]{0}; double tmp2[Dim * Dim];
matMul2(C, tmp, tmp2, Dim, 3, Dim); matMul2(C, tmp, tmp2, Dim, 3, Dim);
for (unsigned int i = 0; i < Dim * Dim; i++) { for (unsigned int i = 0; i < Dim * Dim; i++) {
Slater_inv[i] -= tmp2[i]; Slater_inv[i] -= tmp2[i];