mirror of
https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-08-25 22:51:46 +02:00
commit
d6169cc6ab
8
Makefile
8
Makefile
@ -1,8 +1,8 @@
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## Compilers
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## Compilers
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ARCH =
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ARCH =
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H5CXX = h5c++
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H5CXX = h5c++ -std=gnu++11
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CXX = clang++
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CXX = g++
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FC = flang
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FC = gfortran
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## Compiler flags
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## Compiler flags
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H5CXXFLAGS = -O0 -g
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H5CXXFLAGS = -O0 -g
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@ -55,7 +55,7 @@ $(OBJ_DIR)/%_h5.o: $(TST_DIR)/%_h5.cpp $(INC_DIR)/* | $(OBJ_DIR)
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## Fortran modules
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## Fortran modules
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$(OBJ_DIR)/%_mod.o: $(SRC_DIR)/%_mod.f90 | $(OBJ_DIR)
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$(OBJ_DIR)/%_mod.o: $(SRC_DIR)/%_mod.f90 | $(OBJ_DIR)
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$(FC) $(FFLAGS) $(ARCH) -module $(OBJ_DIR)/ -c -o $@ $<
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$(FC) $(FFLAGS) $(ARCH) -J$(OBJ_DIR)/ -c -o $@ $<
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## Fortran objects
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## Fortran objects
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$(OBJ_DIR)/%.o: $(TST_DIR)/%.f90 | $(OBJ_DIR)
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$(OBJ_DIR)/%.o: $(TST_DIR)/%.f90 | $(OBJ_DIR)
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@ -3,22 +3,9 @@
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#include <iostream>
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#include <iostream>
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#include <cmath>
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#include <cmath>
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#include <string>
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#include <string>
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#include <cstring>
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using namespace std;
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using namespace std;
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template<typename T>
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unsigned int getMaxIndex(T *vector, unsigned int size) {
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unsigned int i = 0;
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unsigned int maxi = i;
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unsigned int max = vector[maxi];
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for (i = 1; i < size; i++) {
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if (vector[i] > max) {
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max = vector[i];
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maxi = i;
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}
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}
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return maxi;
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}
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template<typename T>
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template<typename T>
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void showScalar(T scalar, string name) {
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void showScalar(T scalar, string name) {
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cout << name << " = " << scalar << endl << endl;
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cout << name << " = " << scalar << endl << endl;
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@ -50,6 +37,7 @@ void showMatrix(T *matrix, unsigned int M, string name) {
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cout << " ]," << endl;
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cout << " ]," << endl;
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}
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}
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cout << "]" << endl;
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cout << "]" << endl;
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cout << endl;
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}
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}
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template<typename T>
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template<typename T>
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@ -64,8 +52,8 @@ T *transpose(T *A, unsigned int M) {
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}
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}
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template<typename T>
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template<typename T>
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T *matMul(T *A, T *B, unsigned int M) {
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void matMul(T *A, T *B, T *C, unsigned int M) {
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T *C = new T[M*M] {0};
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memset(C, 0, M*M*sizeof(T));
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for (unsigned int i = 0; i < M; i++) {
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for (unsigned int i = 0; i < M; i++) {
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for (unsigned int j = 0; j < M; j++) {
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for (unsigned int j = 0; j < M; j++) {
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for (unsigned int k = 0; k < M; k++) {
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for (unsigned int k = 0; k < M; k++) {
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@ -73,7 +61,6 @@ T *matMul(T *A, T *B, unsigned int M) {
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}
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}
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}
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}
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}
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}
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return C;
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}
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}
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template<typename T1, typename T2>
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template<typename T1, typename T2>
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@ -4,22 +4,53 @@
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#include "SM_MaponiA3.hpp"
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#include "SM_MaponiA3.hpp"
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#include "Helpers.hpp"
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#include "Helpers.hpp"
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void selectBestUpdate(unsigned int l, unsigned int N_updates,
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unsigned int *Updates_index, unsigned int *p,
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double ***ylk) {
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unsigned int lbar = l+1, max =0;
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unsigned int index = 0, component = 0;
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unsigned int tmp = 0;
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double breakdown = 0;
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for (unsigned int j = lbar; j < N_updates + 1; j++) {
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index = p[j];
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component = Updates_index[index - 1];
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breakdown = abs(1 + ylk[l][index][component]);
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#ifdef DEBUG
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cout << "Inside selectBestUpdate()" << endl;
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cout << "breakdown = abs(1 + ylk[" << l << "][" << index << "][" << component << "])" << endl;
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cout << endl;
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#endif
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if (breakdown > max) {
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max = breakdown;
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lbar = j;
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}
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}
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tmp = p[l+1];
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p[l+1] = p[lbar];
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p[lbar] = tmp;
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}
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void MaponiA3(double *Slater_inv, unsigned int Dim,
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void MaponiA3(double *Slater_inv, unsigned int Dim,
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unsigned int N_updates, double *Updates,
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unsigned int N_updates, double *Updates,
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unsigned int *Updates_index) {
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unsigned int *Updates_index) {
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unsigned int k, l, lbar, i, j, tmp, component;
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/*
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DECLARE AND INITIALISE ARRAYS
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*/
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unsigned int k, l, i, j, component;
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unsigned int *p = new unsigned int[N_updates + 1] {0};
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unsigned int *p = new unsigned int[N_updates + 1] {0};
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double alpha, beta;
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double alpha, beta;
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double *breakdown = new double[N_updates + 1] {0};
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double *Al = new double[Dim * Dim];
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double *Al = new double[Dim * Dim];
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double *next = new double[Dim*Dim] {0};
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double *last = Slater_inv, *tmp;
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// Populate update-order vector
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// Populate update-order vector
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for (i = 0; i < N_updates; i++) {
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for (i = 0; i < N_updates; i++) {
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p[i + 1] = i + 1;
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p[i + 1] = i + 1;
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}
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}
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// Declare auxiliary solution matrix ylk
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// Declare auxiliary solution matrix ylk[N_updates][N_updates+1][Dim]
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double ***ylk = new double **[N_updates];
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double ***ylk = new double **[N_updates];
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for (l = 0; l < N_updates; l++) {
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for (l = 0; l < N_updates; l++) {
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ylk[l] = new double *[N_updates + 1];
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ylk[l] = new double *[N_updates + 1];
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@ -28,8 +59,19 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
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}
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}
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}
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}
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// Calculate the y0k
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/*
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START ALGORITHM
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*/
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// Calculate the {y_{0,k}}
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for (k = 1; k < N_updates + 1; k++) {
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for (k = 1; k < N_updates + 1; k++) {
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#ifdef DEBUG
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cout << "Compute y0k: " << endl;
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cout << "ylk[0][" << k << "][:]" << endl;
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cout << endl;
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#endif
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for (i = 1; i < Dim + 1; i++) {
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for (i = 1; i < Dim + 1; i++) {
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for (j = 1; j < Dim + 1; j++) {
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for (j = 1; j < Dim + 1; j++) {
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ylk[0][k][i] += Slater_inv[(i-1)*Dim + (j-1)]
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ylk[0][k][i] += Slater_inv[(i-1)*Dim + (j-1)]
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@ -38,63 +80,73 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
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}
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}
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}
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}
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// Calculate all the ylk from the y0k
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// Calculate the {y_{l,k}} from the {y_{0,k}}
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for (l = 1; l < N_updates; l++) {
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for (l = 0; l < N_updates; l++) {
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for (j = l; j < N_updates + 1; j++) {
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#ifdef DEBUG
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component = Updates_index[p[j] - 1];
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cout << "In outer compute-ylk-loop: l = " << l << endl;
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breakdown[j] = abs(1 + ylk[l - 1][p[j]][component]);
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cout << endl;
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}
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#endif
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lbar = getMaxIndex(breakdown, N_updates + 1);
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// Reset breakdown back to 0 for next round to avoid case where
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// For given l select intermediate update with largest break-down val
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// its first element is always the largest
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selectBestUpdate(l, N_updates, Updates_index, p, ylk);
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for (i = 0; i < N_updates + 1; i++) {
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breakdown[i] = 0;
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// Select component and comp. bd-condition.
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}
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component = Updates_index[p[l+1] - 1];
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tmp = p[l];
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beta = 1 + ylk[l][p[l+1]][component];
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p[l] = p[lbar];
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#ifdef DEBUG
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p[lbar] = tmp;
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cout << "p[l+1] = " << p[l+1] << endl;
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component = Updates_index[p[l] - 1];
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cout << "component = " << component << endl;
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beta = 1 + ylk[l - 1][p[l]][component];
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cout << "beta = 1 + ylk[" << l << "][" << p[l+1] << "][" << component << "]" << endl;
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cout << endl;
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#endif
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if (fabs(beta) < 1e-6) {
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if (fabs(beta) < 1e-6) {
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cout << "Break-down occured. Exiting..." << endl;
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cout << "Break-down occured. Exiting..." << endl;
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exit(1);
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exit(1);
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}
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}
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for (k = l + 1; k < N_updates + 1; k++) {
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alpha = ylk[l - 1][p[k]][component] / beta;
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for (i = 1; i < Dim + 1; i++) {
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ylk[l][p[k]][i] = ylk[l - 1][p[k]][i]
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- alpha * ylk[l - 1][p[l]][i];
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}
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}
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}
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// Keep the memory location of the passed array 'Slater_inv' before
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// Compute intermediate update to Slater_inv
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// 'Slater_inv' gets reassigned by 'matMul(...)' in the next line,
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#ifdef DEBUG
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// by creating a new pointer 'copy' that points to whereever
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cout << "Compute intermediate update to Slater_inv" << endl;
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// 'Slater_inv' points to now.
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cout << "component = " << component << endl;
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double *copy = Slater_inv;
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cout << "beta = 1 + ylk[" << l << "][" << p[l+1] << "][" << component << "]" << endl;
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cout << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[l+1] << "][:]" << endl;
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// Construct A-inverse from A0-inverse and the ylk
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cout << endl;
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for (l = 0; l < N_updates; l++) { // l = 0, 1
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#endif
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k = l + 1; // k = 1, 2
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component = Updates_index[p[k] - 1]; // comp = 2, 4
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beta = 1 + ylk[l][p[k]][component];
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for (i = 0; i < Dim; i++) {
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for (i = 0; i < Dim; i++) {
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for (j = 0; j < Dim; j++) {
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for (j = 0; j < Dim; j++) {
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Al[i*Dim + j] = (i == j) - (j == component-1)
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Al[i*Dim + j] = (i == j) - (j == component-1)
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* ylk[l][p[k]][i + 1] / beta;
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* ylk[l][p[l+1]][i + 1] / beta;
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}
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}
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}
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}
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Slater_inv = matMul(Al, Slater_inv, Dim);
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matMul(Al, last, next, Dim);
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}
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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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// Assign the new values of 'Slater_inv' to the old values
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// For given l != 0 compute the next {y_{l,k}}
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// in 'copy[][]'
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for (k = l+2; k < N_updates+1; k++) {
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for (i = 0; i < Dim; i++) {
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alpha = ylk[l][p[k]][component] / beta;
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for (j = 0; j < Dim; j++) {
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#ifdef DEBUG
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copy[i * Dim + j] = Slater_inv[i * Dim + j];
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cout << "Inside k-loop: k = " << k << endl;
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cout << "ylk[" << l+1 << "][" << p[k] << "][:]" << endl;
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cout << endl;
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#endif
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for (i = 1; i < Dim + 1; i++) {
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ylk[l+1][p[k]][i] = ylk[l][p[k]][i]
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- alpha * ylk[l][p[l+1]][i];
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}
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}
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}
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}
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}
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memcpy(Slater_inv, last, Dim*Dim*sizeof(double));
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/*
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CLEANUP MEMORY
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*/
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for (l = 0; l < N_updates; l++) {
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for (l = 0; l < N_updates; l++) {
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for (k = 0; k < N_updates + 1; k++) {
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for (k = 0; k < N_updates + 1; k++) {
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@ -102,8 +154,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
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}
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}
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delete[] ylk[l];
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delete[] ylk[l];
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}
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}
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delete[] Al;
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delete[] Al, next, p;
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delete[] p, breakdown;
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}
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}
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extern "C" {
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extern "C" {
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@ -9,7 +9,7 @@ program QMCChem_dataset_test
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real(c_double), dimension(:,:), allocatable :: Updates
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real(c_double), dimension(:,:), allocatable :: Updates
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real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_t
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real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_t
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call Read_dataset("datasets/update_cycle_13.dat", &
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call Read_dataset("datasets/update_cycle_8169.dat", &
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cycle_id, &
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cycle_id, &
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dim, &
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dim, &
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n_updates, &
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n_updates, &
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Block a user