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https://github.com/TREX-CoE/Sherman-Morrison.git
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- Optimize WB3 by inlining matmuls and simplifying copies
- Occasional code restyling with 'clang-formant --style=LLVM'.
This commit is contained in:
François Coppens
parent
bc0cd03f02
commit
fa61b50bb0
@ -98,11 +98,12 @@ template <typename T> void matMul(T *A, T *B, T *C, unsigned int M) {
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}
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template <typename T1, typename T2, typename T3>
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void matMul2(T1 *A, T2 *B, T3 *C, unsigned int M, unsigned int N, unsigned int P) {
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for(unsigned int i = 0; i < M; i++) {
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for(unsigned int j = 0; j < P; j++) {
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void matMul2(T1 *A, T2 *B, T3 *C, unsigned int M, unsigned int N,
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unsigned int P) {
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for (unsigned int i = 0; i < M; i++) {
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for (unsigned int j = 0; j < P; j++) {
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C[i * P + j] = 0;
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for(unsigned int k = 0; k < N; k++) {
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for (unsigned int k = 0; k < N; k++) {
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C[i * P + j] += A[i * N + k] * B[k * P + j];
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}
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}
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@ -265,13 +266,12 @@ template <typename T> T residual_frobenius2(T *A, unsigned int Dim) {
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return res;
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}
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template <typename T> T residual2(T * A, unsigned int Dim) {
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template <typename T> T residual2(T *A, unsigned int Dim) {
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double res = 0.0;
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for (unsigned int i = 0; i < Dim; i++) {
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for (unsigned int j = 0; j < Dim; j++) {
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T delta = (A[i * Dim + j] - (i == j));
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res += delta*delta;
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res += delta * delta;
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}
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}
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return res;
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@ -1,7 +1,8 @@
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// Sherman-Morrison-Woodbury kernel 1
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// WB2, WB3, SM2 mixing scheme
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void SMWB1(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index);
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void SMWB1(double *Slater_inv, const unsigned int Dim,
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const unsigned int N_updates, double *Updates,
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unsigned int *Updates_index);
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// // Sherman-Morrison-Woodbury kernel 2
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// // WB2, WB3, SM3 mixing scheme
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@ -15,5 +16,6 @@ void SMWB1(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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// Sherman-Morrison-Woodbury kernel 4
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// WB2, SM2 mixing scheme
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void SMWB4(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index);
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void SMWB4(double *Slater_inv, const unsigned int Dim,
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const unsigned int N_updates, double *Updates,
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unsigned int *Updates_index);
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@ -8,7 +8,9 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index);
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void SM2star(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index, double *later_updates, unsigned int* later_index, unsigned int *later);
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double *Updates, unsigned int *Updates_index,
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double *later_updates, unsigned int *later_index,
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unsigned int *later);
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// Sherman Morrison, leaving zero denominators for later
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void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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@ -1,7 +1,7 @@
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// Woodbury 2x2 kernel
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bool WB2(double *Slater_inv, unsigned int Dim,
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double *Updates, unsigned int *Updates_index);
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bool WB2(double *Slater_inv, unsigned int Dim, double *Updates,
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unsigned int *Updates_index);
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// Woodbury 3x3 kernel
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bool WB3(double *Slater_inv, unsigned int Dim,
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double *Updates, unsigned int *Updates_index);
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bool WB3(double *Slater_inv, unsigned int Dim, double *Updates,
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unsigned int *Updates_index);
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77
src/SMWB.cpp
77
src/SMWB.cpp
@ -1,16 +1,19 @@
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#include "SMWB.hpp"
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#include "Helpers.hpp"
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#include "SM_Standard.hpp"
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#include "Woodbury.hpp"
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#include "Helpers.hpp"
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// #define DEBUG1
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// #define DEBUG2
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// Sherman-Morrison-Woodbury kernel 1
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// WB2, WB3, SM2 mixing scheme
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void SMWB1(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double *Updates, unsigned int *Updates_index) {
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void SMWB1(double *Slater_inv, const unsigned int Dim,
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const unsigned int N_updates, double *Updates,
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unsigned int *Updates_index) {
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#ifdef DEBUG2
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std::cerr << "Called Sherman-Morrison-Woodbury kernel 1 with " << N_updates << " updates" << std::endl;
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std::cerr << "Called Sherman-Morrison-Woodbury kernel 1 with " << N_updates
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<< " updates" << std::endl;
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showMatrix2(Updates_index, 1, N_updates, "Updates_index");
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showMatrix2(Updates, N_updates, Dim, "Updates");
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#endif
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@ -21,7 +24,8 @@ void SMWB1(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double
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unsigned int length_2block = 2 * Dim;
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unsigned int length_1block = 1 * Dim;
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// Apply first 3*n_of_3blocks updates in n_of_3blocks blocks of 3 updates with Woodbury 3x3 kernel
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// Apply first 3*n_of_3blocks updates in n_of_3blocks blocks of 3 updates with
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// Woodbury 3x3 kernel
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double later_updates[Dim * N_updates];
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unsigned int later_index[N_updates];
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unsigned int later = 0;
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@ -32,50 +36,58 @@ void SMWB1(double *Slater_inv, unsigned int Dim, unsigned int N_updates, double
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bool ok;
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ok = WB3(Slater_inv, Dim, Updates_3block, Updates_index_3block);
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if (!ok) { // Send the entire block to SM2
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#ifdef DEBUG2
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std::cerr << "Woodbury 3x3 kernel failed! Sending block to SM2" << std::endl;
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#ifdef DEBUG2
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std::cerr << "Woodbury 3x3 kernel failed! Sending block to SM2"
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<< std::endl;
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showMatrix2(Updates_3block, 3, Dim, "Updates_3block");
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showMatrix2(Updates_index_3block, 1, 3, "Updates_index_3block");
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#endif
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#endif
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unsigned int l = 0;
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SM2star(Slater_inv, Dim, 3, Updates_3block, Updates_index_3block, later_updates + (Dim * later), later_index + later, &l);
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SM2star(Slater_inv, Dim, 3, Updates_3block, Updates_index_3block,
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later_updates + (Dim * later), later_index + later, &l);
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later = later + l;
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}
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}
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}
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if (remainder == 2) { // Apply last remaining block of 2 updates with Woodbury 2x2 kernel
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if (remainder ==
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2) { // Apply last remaining block of 2 updates with Woodbury 2x2 kernel
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double *Updates_2block = &Updates[n_of_3blocks * length_3block];
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unsigned int *Updates_index_2block = &Updates_index[3 * n_of_3blocks];
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bool ok;
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ok = WB2(Slater_inv, Dim, Updates_2block, Updates_index_2block);
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if (!ok) { // Send the entire block to SM2
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#ifdef DEBUG2
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std::cerr << "Woodbury 2x2 kernel failed! Sending block to SM2" << std::endl;
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#endif
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#ifdef DEBUG2
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std::cerr << "Woodbury 2x2 kernel failed! Sending block to SM2"
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<< std::endl;
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#endif
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unsigned int l = 0;
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SM2star(Slater_inv, Dim, 2, Updates_2block, Updates_index_2block, later_updates+(Dim * later), later_index + later, &l);
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SM2star(Slater_inv, Dim, 2, Updates_2block, Updates_index_2block,
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later_updates + (Dim * later), later_index + later, &l);
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later = later + l;
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}
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} else if (remainder == 1) { // Apply last remaining update with SM2
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double *Updates_1block = &Updates[n_of_3blocks * length_3block];
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unsigned int *Updates_index_1block = &Updates_index[3 * n_of_3blocks];
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unsigned int l = 0;
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SM2star(Slater_inv, Dim, 1, Updates_1block, Updates_index_1block, later_updates+(Dim * later), later_index + later, &l);
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SM2star(Slater_inv, Dim, 1, Updates_1block, Updates_index_1block,
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later_updates + (Dim * later), later_index + later, &l);
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later = later + l;
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}
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if (later > 0) {
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SM2(Slater_inv, Dim, later, later_updates, later_index);
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}
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}
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// Sherman-Morrison-Woodbury kernel 4
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// WB2, SM2 mixing scheme
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void SMWB4(double *Slater_inv, const unsigned int Dim, const unsigned int N_updates, double *Updates, unsigned int *Updates_index) {
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void SMWB4(double *Slater_inv, const unsigned int Dim,
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const unsigned int N_updates, double *Updates,
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unsigned int *Updates_index) {
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#ifdef DEBUG2
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std::cerr << "Called Sherman-Morrison-Woodbury kernel 1 with " << N_updates << " updates" << std::endl;
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std::cerr << "Called Sherman-Morrison-Woodbury kernel 1 with " << N_updates
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<< " updates" << std::endl;
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showMatrix2(Updates_index, 1, N_updates, "Updates_index");
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showMatrix2(Updates, N_updates, Dim, "Updates");
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#endif
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@ -85,7 +97,8 @@ void SMWB4(double *Slater_inv, const unsigned int Dim, const unsigned int N_upda
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unsigned int length_2block = 2 * Dim;
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unsigned int length_1block = 1 * Dim;
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// Apply first 2*n_of_2blocks updates in n_of_2blocks blocks of 2 updates with Woodbury 2x2 kernel
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// Apply first 2*n_of_2blocks updates in n_of_2blocks blocks of 2 updates with
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// Woodbury 2x2 kernel
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double later_updates[Dim * N_updates];
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unsigned int later_index[N_updates];
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unsigned int later = 0;
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@ -96,15 +109,17 @@ void SMWB4(double *Slater_inv, const unsigned int Dim, const unsigned int N_upda
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bool ok;
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ok = WB2(Slater_inv, Dim, Updates_2block, Updates_index_2block);
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if (!ok) { // Send the entire block to SM2
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#ifdef DEBUG1
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std::cerr << "Woodbury 2x2 kernel failed! Sending block to SM2star" << std::endl;
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#endif
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#ifdef DEBUG2
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#ifdef DEBUG1
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std::cerr << "Woodbury 2x2 kernel failed! Sending block to SM2star"
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<< std::endl;
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#endif
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#ifdef DEBUG2
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showMatrix2(Updates_2block, 2, Dim, "Updates_2block");
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showMatrix2(Updates_index_2block, 1, 2, "Updates_index_2block");
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#endif
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#endif
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unsigned int l = 0;
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SM2star(Slater_inv, Dim, 2, Updates_2block, Updates_index_2block, later_updates + (Dim * later), later_index + later, &l);
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SM2star(Slater_inv, Dim, 2, Updates_2block, Updates_index_2block,
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later_updates + (Dim * later), later_index + later, &l);
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later = later + l;
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}
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}
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@ -113,24 +128,24 @@ void SMWB4(double *Slater_inv, const unsigned int Dim, const unsigned int N_upda
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if (remainder == 1) { // Apply last remaining update with SM2
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double *Updates_1block = &Updates[n_of_2blocks * length_2block];
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unsigned int *Updates_index_1block = &Updates_index[2 * n_of_2blocks];
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unsigned int l = 0;
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SM2star(Slater_inv, Dim, 1, Updates_1block, Updates_index_1block, later_updates + (Dim * later), later_index + later, &l);
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later = later + l;
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unsigned int l = 0;
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SM2star(Slater_inv, Dim, 1, Updates_1block, Updates_index_1block,
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later_updates + (Dim * later), later_index + later, &l);
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later = later + l;
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}
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if (later > 0) {
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SM2(Slater_inv, Dim, later, later_updates, later_index);
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}
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}
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extern "C" {
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void SMWB1_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates,
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double **linUpdates, unsigned int **Updates_index) {
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double **linUpdates, unsigned int **Updates_index) {
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SMWB1(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
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}
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void SMWB4_f(double **linSlater_inv, unsigned int *Dim, unsigned int *N_updates,
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double **linUpdates, unsigned int **Updates_index) {
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double **linUpdates, unsigned int **Updates_index) {
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SMWB4(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
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}
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}
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@ -75,10 +75,10 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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std::cerr << std::endl;
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#endif
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if (std::fabs(beta) < threshold()) {
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#ifdef DEBUG1
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#ifdef DEBUG1
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std::cerr << "Breakdown condition triggered at " << Updates_index[l]
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<< std::endl;
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#endif
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#endif
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}
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double ibeta = 1.0 / beta;
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@ -209,10 +209,10 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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std::cerr << std::endl;
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#endif
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if (std::fabs(beta) < threshold()) {
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#ifdef DEBUG1
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#ifdef DEBUG1
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std::cerr << "Breakdown condition triggered at " << Updates_index[l]
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<< std::endl;
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#endif
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#endif
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for (unsigned int i = 1; i < Dim + 1; i++) {
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ylk[l][p[l + 1]][i] *= 0.5;
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later_updates[later * Dim + i - 1] = Updates[l * Dim + i - 1] * 0.5;
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@ -8,9 +8,9 @@
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// Naïve Sherman Morrison
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void SM1(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index) {
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#ifdef DEBUG1
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#ifdef DEBUG1
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std::cerr << "Called SM1 with " << N_updates << " updates" << std::endl;
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#endif
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#endif
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double C[Dim];
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double D[Dim];
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@ -29,10 +29,10 @@ void SM1(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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// Denominator
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double den = 1 + C[Updates_index[l] - 1];
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if (std::fabs(den) < threshold()) {
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#ifdef DEBUG1
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#ifdef DEBUG1
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std::cerr << "Breakdown condition triggered at " << Updates_index[l]
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<< std::endl;
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#endif
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#endif
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}
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double iden = 1 / den;
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@ -57,9 +57,9 @@ void SM1(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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// http://hdl.handle.net/10919/52966
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void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index) {
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#ifdef DEBUG1
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#ifdef DEBUG1
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std::cerr << "Called SM2 with " << N_updates << " updates" << std::endl;
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#endif
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#endif
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double later_updates[Dim * N_updates];
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unsigned int later_index[N_updates];
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@ -82,11 +82,11 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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// Denominator
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double den = 1 + C[Updates_index[l] - 1];
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if (std::fabs(den) < threshold()) {
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#ifdef DEBUG1
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#ifdef DEBUG1
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std::cerr << "Breakdown condition triggered at " << Updates_index[l]
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<< std::endl;
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std::cerr << "Denominator = " << den << std::endl;
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#endif
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#endif
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// U_l = U_l / 2 (do the split)
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for (unsigned int i = 0; i < Dim; i++) {
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@ -123,10 +123,12 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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// Sherman Morrison, with J. Slagel splitting
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// http://hdl.handle.net/10919/52966
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void SM2star(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index, double *later_updates, unsigned int* later_index, unsigned int *later) {
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#ifdef DEBUG1
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double *Updates, unsigned int *Updates_index,
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double *later_updates, unsigned int *later_index,
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unsigned int *later) {
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#ifdef DEBUG1
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std::cerr << "Called SM2* with " << N_updates << " updates" << std::endl;
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#endif
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#endif
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double C[Dim];
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double D[Dim];
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@ -145,11 +147,11 @@ void SM2star(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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// Denominator
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double den = 1 + C[Updates_index[l] - 1];
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if (std::fabs(den) < threshold()) {
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#ifdef DEBUG1
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#ifdef DEBUG1
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std::cerr << "Breakdown condition triggered at " << Updates_index[l]
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<< std::endl;
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std::cerr << "Denominator = " << den << std::endl;
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#endif
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#endif
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// U_l = U_l / 2 (do the split)
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for (unsigned int i = 0; i < Dim; i++) {
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@ -179,13 +181,12 @@ void SM2star(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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}
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}
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// Sherman Morrison, leaving zero denominators for later
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void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index) {
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#ifdef DEBUG1
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#ifdef DEBUG1
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std::cerr << "Called SM3 with " << N_updates << " updates" << std::endl;
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#endif
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#endif
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double C[Dim];
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double D[Dim];
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@ -208,10 +209,10 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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// Denominator
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double den = 1 + C[Updates_index[l] - 1];
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if (std::fabs(den) < threshold()) {
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#ifdef DEBUG1
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#ifdef DEBUG1
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std::cerr << "Breakdown condition triggered at " << Updates_index[l]
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<< std::endl;
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#endif
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#endif
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for (unsigned int j = 0; j < Dim; j++) {
|
||||
later_updates[later * Dim + j] = Updates[l * Dim + j];
|
||||
}
|
||||
@ -239,10 +240,10 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
||||
|
||||
// If all the updates have failed, exit early with an error
|
||||
if (later == N_updates) {
|
||||
#ifdef DEBUG1
|
||||
#ifdef DEBUG1
|
||||
std::cerr << "SM3 cannot invert matrix." << std::endl;
|
||||
showMatrix(Slater_inv, Dim, "Slater_inverse");
|
||||
#endif
|
||||
#endif
|
||||
return;
|
||||
}
|
||||
// If some have failed, make a recursive call
|
||||
@ -256,9 +257,9 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
||||
// (SM2)
|
||||
void SM4(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
||||
double *Updates, unsigned int *Updates_index) {
|
||||
#ifdef DEBUG1
|
||||
#ifdef DEBUG1
|
||||
std::cerr << "Called SM4 with " << N_updates << " updates" << std::endl;
|
||||
#endif
|
||||
#endif
|
||||
|
||||
double C[Dim];
|
||||
double D[Dim];
|
||||
@ -281,10 +282,10 @@ void SM4(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
|
||||
// Denominator
|
||||
double den = 1 + C[Updates_index[l] - 1];
|
||||
if (std::fabs(den) < threshold()) {
|
||||
#ifdef DEBUG1
|
||||
#ifdef DEBUG1
|
||||
std::cerr << "Breakdown condition triggered at " << Updates_index[l]
|
||||
<< std::endl;
|
||||
#endif
|
||||
#endif
|
||||
for (unsigned int j = 0; j < Dim; j++) {
|
||||
later_updates[later * Dim + j] = Updates[l * Dim + j];
|
||||
}
|
||||
|
||||
142
src/Woodbury.cpp
142
src/Woodbury.cpp
@ -16,11 +16,11 @@
|
||||
// Woodbury 2x2 kernel
|
||||
bool WB2(double *Slater_inv, unsigned int Dim, double *Updates,
|
||||
unsigned int *Updates_index) {
|
||||
/*
|
||||
C := S^{-1} * U, dim x 2
|
||||
B := 1 + V * C, 2 x 2
|
||||
D := V * S^{-1}, 2 x dim
|
||||
*/
|
||||
/*
|
||||
C := S^{-1} * U, dim x 2
|
||||
B := 1 + V * C, 2 x 2
|
||||
D := V * S^{-1}, 2 x dim
|
||||
*/
|
||||
#ifdef DEBUG1
|
||||
std::cerr << "Called Woodbury 2x2 kernel" << std::endl;
|
||||
#endif
|
||||
@ -28,13 +28,13 @@ bool WB2(double *Slater_inv, unsigned int Dim, double *Updates,
|
||||
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
|
||||
// Compute C = S_inv * U !! NON-STANDARD MATRIX MULTIPLICATION BECAUSE
|
||||
// OF LAYOUT OF 'Updates' !!
|
||||
double C[2 * Dim];
|
||||
for(unsigned int i = 0; i < Dim; i++) {
|
||||
for(unsigned int j = 0; j < 2; j++) {
|
||||
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++) {
|
||||
for (unsigned int k = 0; k < Dim; k++) {
|
||||
C[i * 2 + j] += Slater_inv[i * Dim + k] * Updates[Dim * j + k];
|
||||
}
|
||||
}
|
||||
@ -51,10 +51,11 @@ bool WB2(double *Slater_inv, unsigned int Dim, double *Updates,
|
||||
// Check if determinant of inverted matrix is not zero
|
||||
double det = B[0] * B[3] - B[1] * B[2];
|
||||
if (std::fabs(det) < threshold()) {
|
||||
#ifdef DEBUG1
|
||||
std::cerr << "Determinant too close to zero! No inverse found." << std::endl;
|
||||
#ifdef DEBUG1
|
||||
std::cerr << "Determinant too close to zero! No inverse found."
|
||||
<< std::endl;
|
||||
std::cerr << "Determinant = " << det << std::endl;
|
||||
#endif
|
||||
#endif
|
||||
return false;
|
||||
}
|
||||
|
||||
@ -67,17 +68,17 @@ bool WB2(double *Slater_inv, unsigned int Dim, double *Updates,
|
||||
|
||||
// Compute tmp = B^{-1} x (V.S^{-1})
|
||||
double tmp[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];
|
||||
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 (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];
|
||||
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];
|
||||
}
|
||||
}
|
||||
@ -86,41 +87,28 @@ bool WB2(double *Slater_inv, unsigned int Dim, double *Updates,
|
||||
}
|
||||
|
||||
// Woodbury 3x3 kernel
|
||||
bool WB3(double *Slater_inv, unsigned int Dim, double *Updates,
|
||||
bool WB3(double *Slater_inv, unsigned int Dim, double *Updates,
|
||||
unsigned int *Updates_index) {
|
||||
/*
|
||||
C := S^{-1} * U, dim x 3
|
||||
B := 1 + V * C, 3 x 3
|
||||
D := V * S^{-1}, 3 x dim
|
||||
*/
|
||||
/*
|
||||
C := S^{-1} * U, dim x 3
|
||||
B := 1 + V * C, 3 x 3
|
||||
D := V * S^{-1}, 3 x dim
|
||||
*/
|
||||
#ifdef DEBUG1
|
||||
std::cerr << "Called Woodbury 3x3 kernel" << std::endl;
|
||||
#endif
|
||||
#ifdef DEBUG2
|
||||
showMatrix2(Slater_inv, Dim, Dim, "Slater_inv BEFORE update");
|
||||
showMatrix2(Updates, 3, Dim, "Updates");
|
||||
showMatrix2(Updates_index, 1, 3, "Updates_index");
|
||||
#endif
|
||||
|
||||
// Compute D = V * S^{-1}
|
||||
double D[3 * Dim];
|
||||
unsigned int row1, row2, row3;
|
||||
row1 = Updates_index[0] - 1;
|
||||
row2 = Updates_index[1] - 1;
|
||||
row3 = Updates_index[2] - 1;
|
||||
for (unsigned int i = 0; i < Dim; i++) {
|
||||
D[i] = Slater_inv[row1 * Dim + i];
|
||||
D[Dim + i] = Slater_inv[row2 * Dim + i];
|
||||
D[2 * Dim + i] = Slater_inv[row3 * Dim + i];
|
||||
}
|
||||
const unsigned int row1 = (Updates_index[0] - 1);
|
||||
const unsigned int row2 = (Updates_index[1] - 1);
|
||||
const unsigned int row3 = (Updates_index[2] - 1);
|
||||
|
||||
// Compute C = S_inv * U !! NON-STANDARD MATRIX MULTIPLICATION BECAUSE
|
||||
// Compute C = S_inv * U !! NON-STANDARD MATRIX MULTIPLICATION BECAUSE
|
||||
// OF LAYOUT OF 'Updates' !!
|
||||
double C[3 * Dim];
|
||||
for(unsigned int i = 0; i < Dim; i++) {
|
||||
for(unsigned int j = 0; j < 3; j++) {
|
||||
for (unsigned int i = 0; i < Dim; i++) {
|
||||
for (unsigned int j = 0; j < 3; j++) {
|
||||
C[i * 3 + j] = 0;
|
||||
for(unsigned int k = 0; k < Dim; k++) {
|
||||
for (unsigned int k = 0; k < Dim; k++) {
|
||||
C[i * 3 + j] += Slater_inv[i * Dim + k] * Updates[Dim * j + k];
|
||||
}
|
||||
}
|
||||
@ -128,9 +116,6 @@ bool WB3(double *Slater_inv, unsigned int Dim, double *Updates,
|
||||
|
||||
#ifdef DEBUG2
|
||||
showMatrix2(C, Dim, 3, "C = S_inv * U");
|
||||
#endif
|
||||
|
||||
#ifdef DEBUG2
|
||||
showMatrix2(D, 3, Dim, "D = V * S_inv");
|
||||
#endif
|
||||
|
||||
@ -154,55 +139,58 @@ bool WB3(double *Slater_inv, unsigned int Dim, double *Updates,
|
||||
// Check if determinant of B is not too close to zero
|
||||
double det;
|
||||
det = B[0] * (B[4] * B[8] - B[5] * B[7]) -
|
||||
B[1] * (B[3] * B[8] - B[5] * B[6]) +
|
||||
B[2] * (B[3] * B[7] - B[4] * B[6]);
|
||||
#ifdef DEBUG2
|
||||
B[1] * (B[3] * B[8] - B[5] * B[6]) + B[2] * (B[3] * B[7] - B[4] * B[6]);
|
||||
#ifdef DEBUG2
|
||||
std::cerr << "Determinant of B = " << det << std::endl;
|
||||
#endif
|
||||
if (std::fabs(det) < threshold()) {
|
||||
#ifdef DEBUG1
|
||||
std::cerr << "Determinant too close to zero! No inverse found." << std::endl;
|
||||
#ifdef DEBUG1
|
||||
std::cerr << "Determinant too close to zero! No inverse found."
|
||||
<< std::endl;
|
||||
std::cerr << "Determinant = " << det << std::endl;
|
||||
#endif
|
||||
#endif
|
||||
return false;
|
||||
}
|
||||
|
||||
// Compute B^{-1} with explicit formula for 3x3 inversion
|
||||
double Binv[9], idet = 1.0 / det;
|
||||
Binv[0] = ( B[4] * B[8] - B[7] * B[5] ) * idet;
|
||||
Binv[1] = - ( B[1] * B[8] - B[7] * B[2] ) * idet;
|
||||
Binv[2] = ( B[1] * B[5] - B[4] * B[2] ) * idet;
|
||||
Binv[3] = - ( B[3] * B[8] - B[6] * B[5] ) * idet;
|
||||
Binv[4] = ( B[0] * B[8] - B[6] * B[2] ) * idet;
|
||||
Binv[5] = - ( B[0] * B[5] - B[3] * B[2] ) * idet;
|
||||
Binv[6] = ( B[3] * B[7] - B[6] * B[4] ) * idet;
|
||||
Binv[7] = - ( B[0] * B[7] - B[6] * B[1] ) * idet;
|
||||
Binv[8] = ( B[0] * B[4] - B[3] * B[1] ) * idet;
|
||||
Binv[0] = (B[4] * B[8] - B[7] * B[5]) * idet;
|
||||
Binv[1] = -(B[1] * B[8] - B[7] * B[2]) * idet;
|
||||
Binv[2] = (B[1] * B[5] - B[4] * B[2]) * idet;
|
||||
Binv[3] = -(B[3] * B[8] - B[6] * B[5]) * idet;
|
||||
Binv[4] = (B[0] * B[8] - B[6] * B[2]) * idet;
|
||||
Binv[5] = -(B[0] * B[5] - B[3] * B[2]) * idet;
|
||||
Binv[6] = (B[3] * B[7] - B[6] * B[4]) * idet;
|
||||
Binv[7] = -(B[0] * B[7] - B[6] * B[1]) * idet;
|
||||
Binv[8] = (B[0] * B[4] - B[3] * B[1]) * idet;
|
||||
|
||||
#ifdef DEBUG2
|
||||
std::cerr << "Conditioning number of B = " << condition1(B, Binv, 3) << std::endl;
|
||||
std::cerr << "Conditioning number of B = " << condition1(B, Binv, 3)
|
||||
<< std::endl;
|
||||
showMatrix2(Binv, 3, 3, "Binv");
|
||||
#endif
|
||||
|
||||
// Compute B^{-1} x D
|
||||
// Compute tmp = B^{-1} x (V.S^{-1})
|
||||
double tmp[3 * Dim];
|
||||
matMul2(Binv, D, tmp, 3, 3, Dim);
|
||||
for (unsigned int i = 0; i < 3; i++) {
|
||||
for (unsigned int j = 0; j < Dim; j++) {
|
||||
tmp[i * Dim + j] = Binv[i * 3] * Slater_inv[row1 * Dim + j];
|
||||
tmp[i * Dim + j] += Binv[i * 3 + 1] * Slater_inv[row2 * Dim + j];
|
||||
tmp[i * Dim + j] += Binv[i * 3 + 2] * Slater_inv[row3 * Dim + j];
|
||||
}
|
||||
}
|
||||
|
||||
#ifdef DEBUG2
|
||||
showMatrix2(tmp, 3, Dim, "tmp = Binv * D");
|
||||
#endif
|
||||
|
||||
// Compute C x B^{-1} x D
|
||||
double tmp2[Dim * Dim];
|
||||
matMul2(C, tmp, tmp2, Dim, 3, Dim);
|
||||
|
||||
#ifdef DEBUG2
|
||||
showMatrix2(tmp2, Dim, Dim, "tmp2 = C * tmp");
|
||||
#endif
|
||||
|
||||
// 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 * 3] * tmp[j];
|
||||
Slater_inv[i * Dim + j] -= C[i * 3 + 1] * tmp[Dim + j];
|
||||
Slater_inv[i * Dim + j] -= C[i * 3 + 2] * tmp[2 * Dim + j];
|
||||
}
|
||||
}
|
||||
|
||||
#ifdef DEBUG2
|
||||
|
||||
@ -2,10 +2,10 @@
|
||||
#include "hdf5/serial/hdf5.h"
|
||||
|
||||
#include "Helpers.hpp"
|
||||
#include "SMWB.hpp"
|
||||
#include "SM_Maponi.hpp"
|
||||
#include "SM_Standard.hpp"
|
||||
#include "Woodbury.hpp"
|
||||
#include "SMWB.hpp"
|
||||
#include <fstream>
|
||||
#include <vector>
|
||||
|
||||
@ -59,10 +59,10 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
|
||||
|
||||
double *u = new double[nupdates * dim];
|
||||
|
||||
/* Test */
|
||||
#ifdef DEBUG2
|
||||
/* Test */
|
||||
#ifdef DEBUG2
|
||||
showMatrix(slater_inverse, dim, "OLD Inverse");
|
||||
#endif
|
||||
#endif
|
||||
|
||||
// Transform replacement updates in 'updates[]' into additive updates in 'u[]'
|
||||
for (j = 0; j < nupdates; j++) {
|
||||
@ -74,70 +74,80 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
|
||||
}
|
||||
}
|
||||
|
||||
#ifdef DEBUG2
|
||||
#ifdef DEBUG2
|
||||
showMatrix(slater_matrix, dim, "OLD Slater");
|
||||
showMatrix(u, dim, "Updates");
|
||||
#endif
|
||||
#endif
|
||||
|
||||
#ifdef PERF
|
||||
#ifdef DEBUG1
|
||||
#ifdef PERF
|
||||
#ifdef DEBUG1
|
||||
std::cerr << "# of reps. = " << repetition_number << std::endl;
|
||||
#endif // DEBUG1
|
||||
#endif // DEBUG1
|
||||
double *slater_inverse_nonpersistent = new double[dim * dim];
|
||||
if (version == "sm1") {
|
||||
for (unsigned int i = 0; i < repetition_number; i++) {
|
||||
std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double));
|
||||
std::memcpy(slater_inverse_nonpersistent, slater_inverse,
|
||||
dim * dim * sizeof(double));
|
||||
SM1(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
|
||||
}
|
||||
} else if (version == "sm2") {
|
||||
for (unsigned int i = 0; i < repetition_number; i++) {
|
||||
std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double));
|
||||
std::memcpy(slater_inverse_nonpersistent, slater_inverse,
|
||||
dim * dim * sizeof(double));
|
||||
SM2(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
|
||||
}
|
||||
} else if (version == "sm3") {
|
||||
for (unsigned int i = 0; i < repetition_number; i++) {
|
||||
std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double));
|
||||
std::memcpy(slater_inverse_nonpersistent, slater_inverse,
|
||||
dim * dim * sizeof(double));
|
||||
SM3(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
|
||||
}
|
||||
} else if (version == "sm4") {
|
||||
for (unsigned int i = 0; i < repetition_number; i++) {
|
||||
std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double));
|
||||
std::memcpy(slater_inverse_nonpersistent, slater_inverse,
|
||||
dim * dim * sizeof(double));
|
||||
SM4(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
|
||||
}
|
||||
} else if (version == "wb2") {
|
||||
for (unsigned int i = 0; i < repetition_number; i++) {
|
||||
std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double));
|
||||
std::memcpy(slater_inverse_nonpersistent, slater_inverse,
|
||||
dim * dim * sizeof(double));
|
||||
WB2(slater_inverse_nonpersistent, dim, u, col_update_index);
|
||||
}
|
||||
} else if (version == "wb3") {
|
||||
for (unsigned int i = 0; i < repetition_number; i++) {
|
||||
std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double));
|
||||
std::memcpy(slater_inverse_nonpersistent, slater_inverse,
|
||||
dim * dim * sizeof(double));
|
||||
WB3(slater_inverse_nonpersistent, dim, u, col_update_index);
|
||||
}
|
||||
} else if (version == "smwb1") {
|
||||
for (unsigned int i = 0; i < repetition_number; i++) {
|
||||
std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double));
|
||||
std::memcpy(slater_inverse_nonpersistent, slater_inverse,
|
||||
dim * dim * sizeof(double));
|
||||
SMWB1(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
|
||||
}
|
||||
} else if (version == "smwb4") {
|
||||
for (unsigned int i = 0; i < repetition_number; i++) {
|
||||
std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double));
|
||||
std::memcpy(slater_inverse_nonpersistent, slater_inverse,
|
||||
dim * dim * sizeof(double));
|
||||
SMWB4(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
|
||||
}
|
||||
#ifdef MKL
|
||||
#ifdef MKL
|
||||
} else if (version == "lapack") {
|
||||
for (unsigned int i = 0; i < repetition_number; i++) {
|
||||
std::memcpy(slater_inverse_nonpersistent, slater_matrix, dim * dim * sizeof(double));
|
||||
std::memcpy(slater_inverse_nonpersistent, slater_matrix,
|
||||
dim * dim * sizeof(double));
|
||||
inverse(slater_inverse_nonpersistent, dim);
|
||||
}
|
||||
#endif // MKL
|
||||
#endif // MKL
|
||||
} else {
|
||||
std::cerr << "Unknown version " << version << std::endl;
|
||||
exit(1);
|
||||
}
|
||||
std::memcpy(slater_inverse, slater_inverse_nonpersistent, dim * dim * sizeof(double));
|
||||
std::memcpy(slater_inverse, slater_inverse_nonpersistent,
|
||||
dim * dim * sizeof(double));
|
||||
delete[] slater_inverse_nonpersistent;
|
||||
#else // No performance measurements repetition
|
||||
#else // No performance measurements repetition
|
||||
if (version == "maponia3") {
|
||||
MaponiA3(slater_inverse, dim, nupdates, u, col_update_index);
|
||||
} else if (version == "maponia3s") {
|
||||
@ -156,27 +166,27 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
|
||||
WB3(slater_inverse, dim, u, col_update_index);
|
||||
} else if (version == "smwb1") {
|
||||
SMWB1(slater_inverse, dim, nupdates, u, col_update_index);
|
||||
// } else if (version == "smwb2") {
|
||||
// SMWB2(slater_inverse, dim, nupdates, u, col_update_index);
|
||||
// } else if (version == "smwb3") {
|
||||
// SMWB3(slater_inverse, dim, nupdates, u, col_update_index);
|
||||
// } else if (version == "smwb2") {
|
||||
// SMWB2(slater_inverse, dim, nupdates, u, col_update_index);
|
||||
// } else if (version == "smwb3") {
|
||||
// SMWB3(slater_inverse, dim, nupdates, u, col_update_index);
|
||||
} else if (version == "smwb4") {
|
||||
SMWB4(slater_inverse, dim, nupdates, u, col_update_index);
|
||||
#ifdef MKL
|
||||
#ifdef MKL
|
||||
} else if (version == "lapack") {
|
||||
memcpy(slater_inverse, slater_matrix, dim * dim * sizeof(double));
|
||||
inverse(slater_inverse, dim);
|
||||
#endif // MKL
|
||||
#endif // MKL
|
||||
} else {
|
||||
std::cerr << "Unknown version " << version << std::endl;
|
||||
exit(1);
|
||||
}
|
||||
#endif // PERF
|
||||
#endif // PERF
|
||||
|
||||
#ifdef DEBUG2
|
||||
#ifdef DEBUG2
|
||||
showMatrix(slater_matrix, dim, "NEW Slater");
|
||||
showMatrix(slater_inverse, dim, "NEW Inverse");
|
||||
#endif
|
||||
#endif
|
||||
|
||||
double *res = new double[dim * dim]{0};
|
||||
matMul(slater_matrix, slater_inverse, res, dim);
|
||||
@ -184,14 +194,14 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
|
||||
double res_max = residual_max(res, dim);
|
||||
double res2 = residual_frobenius2(res, dim);
|
||||
|
||||
#ifdef RESIDUAL
|
||||
#ifdef RESIDUAL
|
||||
std::cout << "Residual = " << version << " " << cycle << " " << res_max << " "
|
||||
<< res2 << std::endl;
|
||||
#endif
|
||||
#endif
|
||||
|
||||
#ifdef DEBUG2
|
||||
#ifdef DEBUG2
|
||||
showMatrix(res, dim, "Result");
|
||||
#endif
|
||||
#endif
|
||||
|
||||
delete[] res, updates, u, col_update_index, slater_matrix, slater_inverse;
|
||||
|
||||
@ -199,7 +209,7 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
|
||||
}
|
||||
|
||||
int main(int argc, char **argv) {
|
||||
#ifdef PERF
|
||||
#ifdef PERF
|
||||
if (argc != 5) {
|
||||
std::cerr << "Execute from within 'datasets/'" << std::endl;
|
||||
std::cerr
|
||||
@ -207,38 +217,38 @@ int main(int argc, char **argv) {
|
||||
<< std::endl;
|
||||
return 1;
|
||||
}
|
||||
#else
|
||||
#else
|
||||
if (argc != 4) {
|
||||
std::cerr << "Execute from within 'datasets/'" << std::endl;
|
||||
std::cerr
|
||||
<< "usage: test_h5 <version> <cycle file> <tolerance>"
|
||||
<< std::endl;
|
||||
std::cerr << "usage: test_h5 <version> <cycle file> <tolerance>"
|
||||
<< std::endl;
|
||||
return 1;
|
||||
}
|
||||
#endif
|
||||
#endif
|
||||
std::string version(argv[1]);
|
||||
std::string cyclefile_name(argv[2]);
|
||||
std::ifstream cyclefile(cyclefile_name);
|
||||
std::vector<int> cycles;
|
||||
unsigned int cycle;
|
||||
while (cyclefile >> cycle) cycles.push_back(cycle);
|
||||
while (cyclefile >> cycle)
|
||||
cycles.push_back(cycle);
|
||||
double tolerance = std::stod(argv[3]);
|
||||
H5File file(FILE_NAME, H5F_ACC_RDONLY);
|
||||
|
||||
#ifdef PERF
|
||||
#ifdef PERF
|
||||
repetition_number = std::stoi(argv[4]);
|
||||
#endif
|
||||
#endif
|
||||
|
||||
bool ok;
|
||||
for (auto & cycle : cycles) {
|
||||
for (auto &cycle : cycles) {
|
||||
ok = test_cycle(file, cycle, version, tolerance);
|
||||
#ifdef STATUS
|
||||
#ifdef STATUS
|
||||
if (ok) {
|
||||
std::cerr << "ok -- cycle " << std::to_string(cycle) << std::endl;
|
||||
} else {
|
||||
std::cerr << "failed -- cycle " << std::to_string(cycle) << std::endl;
|
||||
}
|
||||
#endif
|
||||
#endif
|
||||
}
|
||||
|
||||
return ok;
|
||||
|
||||
@ -2,10 +2,10 @@
|
||||
#include "hdf5/serial/hdf5.h"
|
||||
|
||||
#include "Helpers.hpp"
|
||||
#include "SMWB.hpp"
|
||||
#include "SM_Maponi.hpp"
|
||||
#include "SM_Standard.hpp"
|
||||
#include "Woodbury.hpp"
|
||||
#include "SMWB.hpp"
|
||||
|
||||
#define PERF
|
||||
|
||||
@ -82,11 +82,14 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
|
||||
std::cout << "# of reps. = " << repetition_number << std::endl;
|
||||
double *slater_inverse_nonpersistent = new double[dim * dim];
|
||||
for (unsigned int i = 0; i < repetition_number; i++) {
|
||||
std::memcpy(slater_inverse_nonpersistent, slater_inverse, dim * dim * sizeof(double));
|
||||
std::memcpy(slater_inverse_nonpersistent, slater_inverse,
|
||||
dim * dim * sizeof(double));
|
||||
if (version == "maponia3") {
|
||||
MaponiA3(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
|
||||
MaponiA3(slater_inverse_nonpersistent, dim, nupdates, u,
|
||||
col_update_index);
|
||||
} else if (version == "maponia3s") {
|
||||
MaponiA3S(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
|
||||
MaponiA3S(slater_inverse_nonpersistent, dim, nupdates, u,
|
||||
col_update_index);
|
||||
} else if (version == "sm1") {
|
||||
SM1(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
|
||||
} else if (version == "sm2") {
|
||||
@ -101,15 +104,18 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
|
||||
WB3(slater_inverse_nonpersistent, dim, u, col_update_index);
|
||||
} else if (version == "smwb1") {
|
||||
SMWB1(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
|
||||
// } else if (version == "smwb2") {
|
||||
// SMWB2(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
|
||||
// } else if (version == "smwb3") {
|
||||
// SMWB3(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
|
||||
// } else if (version == "smwb2") {
|
||||
// SMWB2(slater_inverse_nonpersistent, dim, nupdates, u,
|
||||
// col_update_index);
|
||||
// } else if (version == "smwb3") {
|
||||
// SMWB3(slater_inverse_nonpersistent, dim, nupdates, u,
|
||||
// col_update_index);
|
||||
} else if (version == "smwb4") {
|
||||
SMWB4(slater_inverse_nonpersistent, dim, nupdates, u, col_update_index);
|
||||
#ifdef MKL
|
||||
} else if (version == "lapack") {
|
||||
memcpy(slater_inverse_nonpersistent, slater_matrix, dim * dim * sizeof(double));
|
||||
memcpy(slater_inverse_nonpersistent, slater_matrix,
|
||||
dim * dim * sizeof(double));
|
||||
inverse(slater_inverse_nonpersistent, dim);
|
||||
#endif // MKL
|
||||
} else {
|
||||
@ -117,7 +123,8 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
|
||||
exit(1);
|
||||
}
|
||||
}
|
||||
std::memcpy(slater_inverse, slater_inverse_nonpersistent, dim * dim * sizeof(double));
|
||||
std::memcpy(slater_inverse, slater_inverse_nonpersistent,
|
||||
dim * dim * sizeof(double));
|
||||
delete[] slater_inverse_nonpersistent;
|
||||
#else
|
||||
if (version == "maponia3") {
|
||||
@ -138,10 +145,10 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
|
||||
WB3(slater_inverse, dim, u, col_update_index);
|
||||
} else if (version == "smwb1") {
|
||||
SMWB1(slater_inverse, dim, nupdates, u, col_update_index);
|
||||
// } else if (version == "smwb2") {
|
||||
// SMWB2(slater_inverse, dim, nupdates, u, col_update_index);
|
||||
// } else if (version == "smwb3") {
|
||||
// SMWB3(slater_inverse, dim, nupdates, u, col_update_index);
|
||||
// } else if (version == "smwb2") {
|
||||
// SMWB2(slater_inverse, dim, nupdates, u, col_update_index);
|
||||
// } else if (version == "smwb3") {
|
||||
// SMWB3(slater_inverse, dim, nupdates, u, col_update_index);
|
||||
} else if (version == "smwb4") {
|
||||
SMWB4(slater_inverse, dim, nupdates, u, col_update_index);
|
||||
#ifdef MKL
|
||||
|
||||
@ -166,7 +166,7 @@ int main(int argc, char **argv) {
|
||||
bool ok;
|
||||
for (int i = 0; i < cycles_list.size(); i++) {
|
||||
|
||||
for(const auto& version: versions) {
|
||||
for (const auto &version : versions) {
|
||||
|
||||
ok = test_cycle(file, cycles_list[i], version, &probes);
|
||||
if (ok) {
|
||||
@ -174,9 +174,7 @@ int main(int argc, char **argv) {
|
||||
} else {
|
||||
std::cerr << "failed -- cycle " << std::to_string(i) << std::endl;
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
vfc_dump_probes(&probes);
|
||||
|
||||
@ -11,5 +11,5 @@ fi
|
||||
|
||||
for ext in c cc cpp h hpp
|
||||
do
|
||||
find $SMROOT -type f -iname "*.${ext}" -exec echo "$FORMATER $STYLE" {} \;
|
||||
find $SMROOT -type f -iname "*.${ext}" -exec $FORMATER $STYLE {} \;
|
||||
done
|
||||
|
||||
Loading…
Reference in New Issue
Block a user