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Merge pull request #47 from pablooliveira/optimize-wb2

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Optimize WB2 by inlining matmuls and simplifying copies
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François Coppens 2021-07-08 14:26:00 +02:00 committed by GitHub
commit 99fcaa60b6
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3 changed files with 18 additions and 21 deletions
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2
src/SMWB.cpp
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@ -179,7 +179,7 @@ void SMWB1(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double
// Sherman-Morrison-Woodbury kernel 4
// WB2, SM2 mixing scheme
void SMWB4(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double *Updates, unsigned int *Updates_index) {
void SMWB4(double *Slater_inv, const unsigned int Dim, const unsigned int N_updates, double *Updates, unsigned int *Updates_index) {
#ifdef DEBUG2
std::cerr << "Called Sherman-Morrison-Woodbury kernel 1 with " << N_updates << " updates" << std::endl;
showMatrix2(Updates_index, 1, N_updates, "Updates_index");

33
src/Woodbury.cpp
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@ -25,15 +25,8 @@ bool WB2(double *Slater_inv, unsigned int Dim, double *Updates,
std::cerr << "Called Woodbury 2x2 kernel" << std::endl;
#endif
// Compute D = V.S^{-1}
double D[2 * Dim];
unsigned int row1, row2;
row1 = Updates_index[0] - 1;
row2 = Updates_index[1] - 1;
for (unsigned int i = 0; i < Dim; i++) {
D[i] = Slater_inv[row1 * Dim + i];
D[Dim + i] = Slater_inv[row2 * Dim + i];
}
const unsigned int row1 = (Updates_index[0] - 1);
const unsigned int row2 = (Updates_index[1] - 1);
// Compute C = S_inv * U !! NON-STANDARD MATRIX MULTIPLICATION BECAUSE
// OF LAYOUT OF 'Updates' !!
@ -72,17 +65,21 @@ bool WB2(double *Slater_inv, unsigned int Dim, double *Updates,
Binv[2] = -1.0 * idet * B[2];
Binv[3] = idet * B[0];
// Compute B^{-1} x D
// Compute tmp = B^{-1} x (V.S^{-1})
double tmp[2 * Dim];
matMul2(Binv, D, tmp, 2, 2, Dim);
for(unsigned int i = 0; i < 2; i++) {
for(unsigned int j = 0; j < Dim; j++) {
tmp[i * Dim + j] = Binv[i * 2] * Slater_inv[row1*Dim + j];
tmp[i * Dim + j] += Binv[i * 2 + 1] * Slater_inv[row2*Dim + j];
}
}
// Compute C x B^{-1} x D
double tmp2[Dim * 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++) {
Slater_inv[i] -= tmp2[i];
// Compute (S + U V)^{-1} = S^{-1} - C x tmp
for(unsigned int i = 0; i < Dim; i++) {
for(unsigned int j = 0; j < Dim; j++) {
Slater_inv[i * Dim + j] -= C[i * 2 ] * tmp[j];
Slater_inv[i * Dim + j] -= C[i * 2 + 1] * tmp[Dim + j];
}
}
return true;

4
tests/test_h5.cpp
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@ -7,7 +7,7 @@
#include "Woodbury.hpp"
#include "SMWB.hpp"
// #define PERF
#define PERF
#ifdef PERF
unsigned int repetition_number;
@ -186,7 +186,7 @@ int main(int argc, char **argv) {
if (argc != 6) {
#else
if (argc != 5) {
#endif
#endif
std::cerr << "Execute from within 'datasets/'" << std::endl;
std::cerr
<< "usage: test_h5 <version> <start cycle> <stop cycle> <tolerance>"