mirror of
https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-07-03 09:56:09 +02:00
Re-applied code formatting on C++ code with clang-format --style=llvm.
This commit is contained in:
François Coppens
parent
0984682bdf
commit
5693e177ba
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@ -128,7 +128,7 @@ template <typename T> bool is_identity(T *A, unsigned int M, double tolerance) {
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return true;
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}
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template <typename T> T norm_max(T * A, unsigned int Dim) {
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template <typename T> T norm_max(T *A, unsigned int Dim) {
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T res = 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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@ -142,37 +142,37 @@ template <typename T> T norm_max(T * A, unsigned int Dim) {
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return res;
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}
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template <typename T> T norm_frobenius2(T * A, unsigned int Dim) {
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template <typename T> T norm_frobenius2(T *A, unsigned int Dim) {
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T res = 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];
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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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}
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template <typename T> T residual_max(T * A, unsigned int Dim) {
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T res = 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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delta = fabs(delta);
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if (delta > res) {
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res = delta;
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}
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}
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}
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return res;
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}
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template <typename T> T residual_frobenius2(T * A, unsigned int Dim) {
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template <typename T> T residual_max(T *A, unsigned int Dim) {
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T res = 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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delta = fabs(delta);
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if (delta > res) {
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res = delta;
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}
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}
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}
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return res;
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}
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template <typename T> T residual_frobenius2(T *A, unsigned int Dim) {
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T res = 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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}
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}
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return res;
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@ -80,7 +80,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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std::cerr << "Breakdown condition triggered at " << Updates_index[l]
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<< std::endl;
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}
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double ibeta = 1.0 / beta;
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double ibeta = 1.0 / beta;
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// Compute intermediate update to Slater_inv
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#ifdef DEBUG
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@ -184,7 +184,7 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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}
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}
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#ifdef DEBUG
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showVector(ylk[0][k], Dim+1, "");
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showVector(ylk[0][k], Dim + 1, "");
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#endif
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}
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@ -237,7 +237,10 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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(i == j) - (j == component - 1) * ylk[l][p[l + 1]][i + 1] * ibeta;
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}
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}
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matMul(Al, last, next, Dim); tmp = next; next = last; last = tmp;
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matMul(Al, last, next, Dim);
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tmp = next;
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next = last;
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last = tmp;
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#ifdef DEBUG
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showMatrix(last, Dim, "last");
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#endif
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@ -275,17 +278,17 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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}
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extern "C" {
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void MaponiA3_f(double **linSlater_inv, unsigned int *Dim,
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unsigned int *N_updates, double **linUpdates,
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unsigned int **Updates_index) {
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MaponiA3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
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}
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void MaponiA3_f(double **linSlater_inv, unsigned int *Dim,
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unsigned int *N_updates, double **linUpdates,
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unsigned int **Updates_index) {
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MaponiA3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
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}
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}
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extern "C" {
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void MaponiA3S_f(double **linSlater_inv, unsigned int *Dim,
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unsigned int *N_updates, double **linUpdates,
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unsigned int **Updates_index) {
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MaponiA3S(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
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}
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void MaponiA3S_f(double **linSlater_inv, unsigned int *Dim,
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unsigned int *N_updates, double **linUpdates,
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unsigned int **Updates_index) {
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MaponiA3S(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
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}
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}
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@ -173,7 +173,8 @@ void SM3(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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}
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// Sherman Morrison, mix between SM3 + SM2
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// Leave zero denominators for later (SM3), and when none are left then split (SM2)
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// Leave zero denominators for later (SM3), and when none are left then split
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// (SM2)
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void SM4(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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double *Updates, unsigned int *Updates_index) {
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std::cerr << "Called SM4 with " << N_updates << " updates" << std::endl;
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@ -237,27 +238,23 @@ void SM4(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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}
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extern "C" {
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void SM1_f(double **linSlater_inv, unsigned int *Dim,
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unsigned int *N_updates, double **linUpdates,
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unsigned int **Updates_index) {
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SM1(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
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}
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void SM2_f(double **linSlater_inv, unsigned int *Dim,
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unsigned int *N_updates, double **linUpdates,
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unsigned int **Updates_index) {
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SM2(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
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}
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void SM3_f(double **linSlater_inv, unsigned int *Dim,
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unsigned int *N_updates, double **linUpdates,
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unsigned int **Updates_index) {
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SM3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
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}
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void SM4_f(double **linSlater_inv, unsigned int *Dim,
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unsigned int *N_updates, double **linUpdates,
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unsigned int **Updates_index) {
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SM4(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
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}
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void SM1_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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SM1(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
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}
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void SM2_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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SM2(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
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}
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void SM3_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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SM3(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
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}
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void SM4_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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SM4(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
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}
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}
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@ -1,53 +1,61 @@
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// main.cpp
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#include "SM_Maponi.hpp"
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#include "SM_Helpers.hpp"
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#include "SM_Maponi.hpp"
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int main() {
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unsigned int M = 3; // Dimension of the Slater-matrix
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unsigned int i, j; // Indices for iterators
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unsigned int M = 3; // Dimension of the Slater-matrix
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unsigned int i, j; // Indices for iterators
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// Declare, allocate all vectors and matrices and fill them with zeros
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unsigned int *Ar_index = new unsigned int[M];
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double *A = new double[M*M]; // The matrix to be inverted
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double *A0 = new double[M*M]; // A diagonal matrix with the digonal elements of A
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double *Ar = new double[M*M]; // The update matrix
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double *A0_inv = new double[M*M]; // The inverse
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// Declare, allocate all vectors and matrices and fill them with zeros
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unsigned int *Ar_index = new unsigned int[M];
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double *A = new double[M * M]; // The matrix to be inverted
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double *A0 =
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new double[M * M]; // A diagonal matrix with the digonal elements of A
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double *Ar = new double[M * M]; // The update matrix
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double *A0_inv = new double[M * M]; // The inverse
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// Fill with zeros
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for (i = 0; i < M; i++) {
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for (j = 0; j < M; j++) {
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A0[i*M+j] = 0;
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Ar[i*M+j] = 0;
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A0_inv[i*M+j] = 0;
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}
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// Fill with zeros
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for (i = 0; i < M; i++) {
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for (j = 0; j < M; j++) {
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A0[i * M + j] = 0;
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Ar[i * M + j] = 0;
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A0_inv[i * M + j] = 0;
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}
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}
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// Initialize A with M=3 and fill acc. to Eq. (17) from paper
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A[0] = 1; A[3] = 1; A[6] = -1;
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A[1] = 1; A[4] = 1; A[7] = 0;
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A[2] = -1; A[5] = 0; A[8] = -1;
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// Initialize A with M=3 and fill acc. to Eq. (17) from paper
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A[0] = 1;
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A[3] = 1;
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A[6] = -1;
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A[1] = 1;
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A[4] = 1;
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A[7] = 0;
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A[2] = -1;
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A[5] = 0;
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A[8] = -1;
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showMatrix(A, M, "A");
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showMatrix(A, M, "A");
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// Initialize the diagonal matrix A0,
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// the inverse of A0_inv of diagonal matrix A0_inv
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// and the update matrix Ar
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for (i = 0; i < M; i++) {
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A0[i*M + i] = A[i*M + i];
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A0_inv[i*M + i] = 1.0/A[i*M + i];
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Ar_index[i] = i+1; // ! First column needs to start with 1 !
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for (j = 0; j < M; j++) {
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Ar[i*M + j] = A[i*M + j] - A0[i*M + j];
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}
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// Initialize the diagonal matrix A0,
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// the inverse of A0_inv of diagonal matrix A0_inv
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// and the update matrix Ar
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for (i = 0; i < M; i++) {
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A0[i * M + i] = A[i * M + i];
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A0_inv[i * M + i] = 1.0 / A[i * M + i];
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Ar_index[i] = i + 1; // ! First column needs to start with 1 !
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for (j = 0; j < M; j++) {
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Ar[i * M + j] = A[i * M + j] - A0[i * M + j];
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}
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}
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// Define pointers dim and n_updates to use in Sherman-Morrison(...) function call
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MaponiA3(A0_inv, M, M, Ar, Ar_index);
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showMatrix(A0_inv, M, "A0_inv");
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// Define pointers dim and n_updates to use in Sherman-Morrison(...) function
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// call
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MaponiA3(A0_inv, M, M, Ar, Ar_index);
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showMatrix(A0_inv, M, "A0_inv");
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// Deallocate all vectors and matrices
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delete [] A, A0, A0_inv, Ar, Ar_index;
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// Deallocate all vectors and matrices
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delete[] A, A0, A0_inv, Ar, Ar_index;
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return 0;
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return 0;
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}
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@ -1,22 +1,22 @@
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#include "hdf5/serial/hdf5.h"
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#include "hdf5/serial/H5Cpp.h"
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#include "hdf5/serial/hdf5.h"
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#include "SM_Helpers.hpp"
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#include "SM_Maponi.hpp"
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#include "SM_Standard.hpp"
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#include "SM_Helpers.hpp"
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using namespace H5;
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// #define DEBUG
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const H5std_string FILE_NAME( "dataset.hdf5" );
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const H5std_string FILE_NAME("dataset.hdf5");
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void read_int(H5File file, std::string key, unsigned int * data) {
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void read_int(H5File file, std::string key, unsigned int *data) {
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DataSet ds = file.openDataSet(key);
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ds.read(data, PredType::STD_U32LE);
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ds.close();
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}
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void read_double(H5File file, std::string key, double * data) {
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void read_double(H5File file, std::string key, double *data) {
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DataSet ds = file.openDataSet(key);
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ds.read(data, PredType::IEEE_F64LE);
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ds.close();
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@ -32,19 +32,19 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
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read_int(file, group + "/slater_matrix_dim", &dim);
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read_int(file, group + "/nupdates", &nupdates);
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double * slater_matrix = new double[dim*dim];
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double *slater_matrix = new double[dim * dim];
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read_double(file, group + "/slater_matrix", slater_matrix);
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double * slater_inverse = new double[dim*dim];
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double *slater_inverse = new double[dim * dim];
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read_double(file, group + "/slater_inverse", slater_inverse);
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unsigned int * col_update_index = new unsigned int[nupdates];
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unsigned int *col_update_index = new unsigned int[nupdates];
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read_int(file, group + "/col_update_index", col_update_index);
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double * updates = new double[nupdates*dim];
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double *updates = new double[nupdates * dim];
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read_double(file, group + "/updates", updates);
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double * u = new double[nupdates*dim];
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double *u = new double[nupdates * dim];
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/* Test */
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#ifdef DEBUG
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@ -55,8 +55,9 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
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for (j = 0; j < nupdates; j++) {
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for (i = 0; i < dim; i++) {
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col = col_update_index[j];
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u[i + j*dim] = updates[i + j*dim] - slater_matrix[i*dim + (col - 1)];
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slater_matrix[i*dim + (col - 1)] = updates[i + j*dim];
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u[i + j * dim] =
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updates[i + j * dim] - slater_matrix[i * dim + (col - 1)];
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slater_matrix[i * dim + (col - 1)] = updates[i + j * dim];
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}
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}
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@ -93,20 +94,20 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
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showMatrix(slater_inverse, dim, "NEW Inverse");
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#endif
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double * res = new double[dim*dim] {0};
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double *res = new double[dim * dim]{0};
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matMul(slater_matrix, slater_inverse, res, dim);
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bool ok = is_identity(res, dim, tolerance);
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double res_max = residual_max(res, dim);
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double res2 = residual_frobenius2(res, dim);
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std::cout << "Residual = " << version << " " << cycle << " " << res_max << " " << res2 << std::endl;
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std::cout << "Residual = " << version << " " << cycle << " " << res_max << " "
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<< res2 << std::endl;
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#ifdef DEBUG
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showMatrix(res, dim, "Result");
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#endif
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delete [] res, updates, u, col_update_index,
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slater_matrix, slater_inverse;
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delete[] res, updates, u, col_update_index, slater_matrix, slater_inverse;
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return ok;
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}
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@ -114,7 +115,9 @@ int test_cycle(H5File file, int cycle, std::string version, double tolerance) {
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int main(int argc, char **argv) {
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if (argc != 5) {
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std::cerr << "Execute from within 'datasets/'" << std::endl;
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std::cerr << "usage: test_h5 <version> <start cycle> <stop cycle> <tolerance>" << std::endl;
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std::cerr
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<< "usage: test_h5 <version> <start cycle> <stop cycle> <tolerance>"
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<< std::endl;
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return 1;
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}
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std::string version(argv[1]);
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@ -124,15 +127,12 @@ int main(int argc, char **argv) {
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H5File file(FILE_NAME, H5F_ACC_RDONLY);
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bool ok;
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for (int cycle = start_cycle; cycle < stop_cycle+1; cycle++) {
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for (int cycle = start_cycle; cycle < stop_cycle + 1; cycle++) {
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ok = test_cycle(file, cycle, version, tolerance);
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if (ok) {
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std::cerr << "ok -- cycle " << std::to_string(cycle)
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<< std::endl;
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}
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else {
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std::cerr << "failed -- cycle " << std::to_string(cycle)
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<< std::endl;
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std::cerr << "ok -- cycle " << std::to_string(cycle) << std::endl;
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} else {
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std::cerr << "failed -- cycle " << std::to_string(cycle) << std::endl;
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}
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}
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||||
|
||||
|
|
|
|||
|
|
@ -3,31 +3,30 @@
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|||
// cycles in a CSV file, instead of accepting a start and an end cycle (which
|
||||
// makes it easier to select the exact cycles we are interested in with vfc_ci).
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||||
|
||||
#include <hdf5/serial/hdf5.h>
|
||||
#include <hdf5/serial/H5Cpp.h>
|
||||
#include <hdf5/serial/hdf5.h>
|
||||
|
||||
#include <vector>
|
||||
#include <fstream>
|
||||
#include <sstream>
|
||||
#include <vector>
|
||||
|
||||
|
||||
#include "SM_Helpers.hpp"
|
||||
#include "SM_Maponi.hpp"
|
||||
#include "SM_Standard.hpp"
|
||||
#include "SM_Helpers.hpp"
|
||||
#include "vfc_probe.h"
|
||||
|
||||
using namespace H5;
|
||||
// #define DEBUG
|
||||
|
||||
const H5std_string FILE_NAME( "datasets/ci_dataset.hdf5" );
|
||||
const H5std_string FILE_NAME("datasets/ci_dataset.hdf5");
|
||||
|
||||
void read_int(H5File file, std::string key, unsigned int * data) {
|
||||
void read_int(H5File file, std::string key, unsigned int *data) {
|
||||
DataSet ds = file.openDataSet(key);
|
||||
ds.read(data, PredType::STD_U32LE);
|
||||
ds.close();
|
||||
}
|
||||
|
||||
void read_double(H5File file, std::string key, double * data) {
|
||||
void read_double(H5File file, std::string key, double *data) {
|
||||
DataSet ds = file.openDataSet(key);
|
||||
ds.read(data, PredType::IEEE_F64LE);
|
||||
ds.close();
|
||||
|
|
@ -42,14 +41,15 @@ std::vector<int> get_cycles_list(std::string path) {
|
|||
std::string cycle_str;
|
||||
std::vector<int> cycles_list = {};
|
||||
|
||||
while(string_stream >> cycle_str) {
|
||||
while (string_stream >> cycle_str) {
|
||||
cycles_list.push_back(std::stoi(cycle_str));
|
||||
}
|
||||
|
||||
return cycles_list;
|
||||
}
|
||||
|
||||
int test_cycle(H5File file, int cycle, std::string version, vfc_probes * probes) {
|
||||
int test_cycle(H5File file, int cycle, std::string version,
|
||||
vfc_probes *probes) {
|
||||
|
||||
/* Read the data */
|
||||
|
||||
|
|
@ -59,11 +59,12 @@ int test_cycle(H5File file, int cycle, std::string version, vfc_probes * probes)
|
|||
// being zero-padded. This is used when calling vfc_put_probe later on.
|
||||
std::string zero_padded_group = std::to_string(cycle);
|
||||
zero_padded_group = "cycle_" +
|
||||
std::string(5 - zero_padded_group.length(), '0') + zero_padded_group;
|
||||
std::string(5 - zero_padded_group.length(), '0') +
|
||||
zero_padded_group;
|
||||
|
||||
try{
|
||||
try {
|
||||
file.openGroup(group);
|
||||
} catch(H5::Exception& e){
|
||||
} catch (H5::Exception &e) {
|
||||
std::cerr << "group " << group << "not found" << std::endl;
|
||||
return 0;
|
||||
}
|
||||
|
|
@ -72,21 +73,20 @@ int test_cycle(H5File file, int cycle, std::string version, vfc_probes * probes)
|
|||
read_int(file, group + "/slater_matrix_dim", &dim);
|
||||
read_int(file, group + "/nupdates", &nupdates);
|
||||
|
||||
|
||||
double * slater_matrix = new double[dim*dim];
|
||||
double *slater_matrix = new double[dim * dim];
|
||||
read_double(file, group + "/slater_matrix", slater_matrix);
|
||||
|
||||
double * slater_inverse = new double[dim*dim];
|
||||
double *slater_inverse = new double[dim * dim];
|
||||
read_double(file, group + "/slater_inverse", slater_inverse);
|
||||
//slater_inverse = transpose(slater_inverse, dim);
|
||||
// slater_inverse = transpose(slater_inverse, dim);
|
||||
|
||||
unsigned int * col_update_index = new unsigned int[nupdates];
|
||||
unsigned int *col_update_index = new unsigned int[nupdates];
|
||||
read_int(file, group + "/col_update_index", col_update_index);
|
||||
|
||||
double * updates = new double[nupdates*dim];
|
||||
double *updates = new double[nupdates * dim];
|
||||
read_double(file, group + "/updates", updates);
|
||||
|
||||
double * u = new double[nupdates*dim];
|
||||
double *u = new double[nupdates * dim];
|
||||
|
||||
/* Test */
|
||||
#ifdef DEBUG
|
||||
|
|
@ -100,8 +100,9 @@ int test_cycle(H5File file, int cycle, std::string version, vfc_probes * probes)
|
|||
for (j = 0; j < nupdates; j++) {
|
||||
for (i = 0; i < dim; i++) {
|
||||
col = col_update_index[j];
|
||||
u[i + j*dim] = updates[i + j*dim] - slater_matrix[i*dim + (col - 1)];
|
||||
slater_matrix[i*dim + (col - 1)] = updates[i + j*dim];
|
||||
u[i + j * dim] =
|
||||
updates[i + j * dim] - slater_matrix[i * dim + (col - 1)];
|
||||
slater_matrix[i * dim + (col - 1)] = updates[i + j * dim];
|
||||
}
|
||||
}
|
||||
|
||||
|
|
@ -128,7 +129,7 @@ int test_cycle(H5File file, int cycle, std::string version, vfc_probes * probes)
|
|||
showMatrix(slater_inverse, dim, "NEW Inverse");
|
||||
#endif
|
||||
|
||||
double * res = new double[dim*dim] {0};
|
||||
double *res = new double[dim * dim]{0};
|
||||
matMul(slater_matrix, slater_inverse, res, dim);
|
||||
bool ok = is_identity(res, dim, 1e-3);
|
||||
|
||||
|
|
@ -139,11 +140,11 @@ int test_cycle(H5File file, int cycle, std::string version, vfc_probes * probes)
|
|||
showMatrix(res, dim, "Result");
|
||||
#endif
|
||||
|
||||
vfc_put_probe(probes, &(zero_padded_group)[0], &("res_max_" + version)[0], res_max);
|
||||
vfc_put_probe(probes, &(zero_padded_group)[0], &("res_max_" + version)[0],
|
||||
res_max);
|
||||
vfc_put_probe(probes, &(zero_padded_group)[0], &("res2_" + version)[0], res2);
|
||||
|
||||
delete [] res, updates, u, col_update_index,
|
||||
slater_matrix, slater_inverse;
|
||||
delete[] res, updates, u, col_update_index, slater_matrix, slater_inverse;
|
||||
|
||||
return ok;
|
||||
}
|
||||
|
|
@ -165,12 +166,9 @@ int main(int argc, char **argv) {
|
|||
for (int i = 0; i < cycles_list.size(); i++) {
|
||||
ok = test_cycle(file, cycles_list[i], version, &probes);
|
||||
if (ok) {
|
||||
std::cout << "ok -- cycle " << std::to_string(i)
|
||||
<< std::endl;
|
||||
}
|
||||
else {
|
||||
std::cerr << "failed -- cycle " << std::to_string(i)
|
||||
<< std::endl;
|
||||
std::cout << "ok -- cycle " << std::to_string(i) << std::endl;
|
||||
} else {
|
||||
std::cerr << "failed -- cycle " << std::to_string(i) << std::endl;
|
||||
}
|
||||
}
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user