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Woodbury 2x2 kernel fixed and working.

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This commit is contained in:
François Coppens 2021-06-14 15:05:39 +02:00
parent 573947fe2d
commit b6efc97233
1 changed files with 33 additions and 29 deletions
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62
src/Woodbury.cpp
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@ -1,13 +1,15 @@
// Woodbury.cpp /* Woodbury.cpp
// Woodbury 2x2 and 3x3 kernels Woodbury 2x2 and 3x3 kernels
//
// Woodbury matrix identity: Woodbury matrix identity:
// (S + U * V)^{-1} = S^{-1} - S^{-1} * U * B^{-1} * V * S^{-1}
// B := 1 + V * C, 2 x 2 (S + U V)^{-1} = S^{-1} - C B^{-1} D
// C := S^{-1} * U, dim x 2
// D := V * S^{-1}, 2 x dim C := S^{-1} U, dim x 2
// B := 1 + V C, 2 x 2
// All matrices are stored in row-major order D := V S^{-1}, 2 x dim
All matrices are stored in row-major order */
#include "Woodbury.hpp" #include "Woodbury.hpp"
#include "Helpers.hpp" #include "Helpers.hpp"
@ -23,30 +25,29 @@ bool WB2(double *Slater_inv, unsigned int Dim, double *Updates,
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;
showMatrix2(Slater_inv, Dim, Dim, "Slater_inv"); // Compute C = S_inv U !! NON-STANDARD MATRIX MULTIPLICATION BECAUSE
showMatrix2(Updates, 2, Dim, "Updates"); // OF LAYOUT OF 'Updates' !!
showMatrix2(Updates_index, 1, 2, "Updates_index");
showMatrix2(V, 2, Dim, "V");
// Compute C
double C[2 * Dim]; double C[2 * Dim];
matMul2(Slater_inv, Updates, C, Dim, Dim, 2); for(unsigned int i = 0; i < Dim; i++) {
for(unsigned int j = 0; j < 2; j++) {
C[i * 2 + j] = 0;
for(unsigned int k = 0; k < Dim; k++) {
C[i * 2 + j] += Slater_inv[i * Dim + k] * Updates[4 * j + k];
}
}
}
int A[6] = {1,2,3,4,5,6}; // Compute D = V x S^{-1}
int Y[12] = {7,8,9,10,11,12,13,14,15,16,17,18}; double D[2 * Dim];
int Z[8] = {0,0,0,0,0,0,0,0}; matMul2(V, Slater_inv, D, 2, Dim, Dim);
matMul2(A,Y,Z,2,3,4);
showMatrix2(Z, 2,4,"Z");
showMatrix2(C, 2, Dim, "C = S_inv * Updates"); // Compute B = 1 + V C
// Compute B
double B[4]; double B[4];
matMul2(V, C, B, 2, Dim, 2); matMul2(V, C, B, 2, Dim, 2);
// Compute 1 + B
B[0] += 1; B[0] += 1;
B[3] += 1; B[3] += 1;
// Invert 1 + B with explicit formula for 2x2 inversion // Compute B^{-1} 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]; double Binv[4];
Binv[0] = idet * B[3]; Binv[0] = idet * B[3];
@ -61,16 +62,19 @@ bool WB2(double *Slater_inv, unsigned int Dim, double *Updates,
return false; return false;
} }
// Compute (S + U * V)^{-1} with Woobury identity // Compute B^{-1} x D
double D[2 * Dim];
matMul2(V, Slater_inv, D, 2, Dim, Dim);
double tmp[2 * Dim]; double tmp[2 * Dim];
matMul2(Binv, D, tmp, 2, 2, Dim); matMul2(Binv, D, tmp, 2, 2, Dim);
// Compute C x B^{-1} x D
double tmp2[Dim * Dim]; double tmp2[Dim * Dim];
matMul2(C, tmp, tmp2, Dim, 2, Dim); matMul2(C, tmp, tmp2, Dim, 2, Dim);
// Compute (S + U V)^{-1} = S^{-1} - C B^{-1} D
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];
} }
return true; return true;
} }