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Merge pull request #13 from fmgjcoppens/loop-merge

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Loops merged
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François Coppens 2021-03-10 18:21:32 +01:00 committed by GitHub
commit d6169cc6ab
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4 changed files with 110 additions and 72 deletions
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8
Makefile
View File

@ -1,8 +1,8 @@
## Compilers
ARCH =
H5CXX = h5c++
CXX = clang++
FC = flang
H5CXX = h5c++ -std=gnu++11
CXX = g++
FC = gfortran
## Compiler flags
H5CXXFLAGS = -O0 -g
@ -55,7 +55,7 @@ $(OBJ_DIR)/%_h5.o: $(TST_DIR)/%_h5.cpp $(INC_DIR)/* | $(OBJ_DIR)
## Fortran modules
$(OBJ_DIR)/%_mod.o: $(SRC_DIR)/%_mod.f90 | $(OBJ_DIR)
$(FC) $(FFLAGS) $(ARCH) -module $(OBJ_DIR)/ -c -o $@ $<
$(FC) $(FFLAGS) $(ARCH) -J$(OBJ_DIR)/ -c -o $@ $<
## Fortran objects
$(OBJ_DIR)/%.o: $(TST_DIR)/%.f90 | $(OBJ_DIR)

21
include/Helpers.hpp
View File

@ -3,22 +3,9 @@
#include <iostream>
#include <cmath>
#include <string>
#include <cstring>
using namespace std;
template<typename T>
unsigned int getMaxIndex(T *vector, unsigned int size) {
unsigned int i = 0;
unsigned int maxi = i;
unsigned int max = vector[maxi];
for (i = 1; i < size; i++) {
if (vector[i] > max) {
max = vector[i];
maxi = i;
}
}
return maxi;
}
template<typename T>
void showScalar(T scalar, string name) {
cout << name << " = " << scalar << endl << endl;
@ -50,6 +37,7 @@ void showMatrix(T *matrix, unsigned int M, string name) {
cout << " ]," << endl;
}
cout << "]" << endl;
cout << endl;
}
template<typename T>
@ -64,8 +52,8 @@ T *transpose(T *A, unsigned int M) {
}
template<typename T>
T *matMul(T *A, T *B, unsigned int M) {
T *C = new T[M*M] {0};
void matMul(T *A, T *B, T *C, unsigned int M) {
memset(C, 0, M*M*sizeof(T));
for (unsigned int i = 0; i < M; i++) {
for (unsigned int j = 0; j < M; j++) {
for (unsigned int k = 0; k < M; k++) {
@ -73,7 +61,6 @@ T *matMul(T *A, T *B, unsigned int M) {
}
}
}
return C;
}
template<typename T1, typename T2>

151
src/SM_MaponiA3.cpp
View File

@ -4,22 +4,53 @@
#include "SM_MaponiA3.hpp"
#include "Helpers.hpp"
void selectBestUpdate(unsigned int l, unsigned int N_updates,
unsigned int *Updates_index, unsigned int *p,
double ***ylk) {
unsigned int lbar = l+1, max =0;
unsigned int index = 0, component = 0;
unsigned int tmp = 0;
double breakdown = 0;
for (unsigned int j = lbar; j < N_updates + 1; j++) {
index = p[j];
component = Updates_index[index - 1];
breakdown = abs(1 + ylk[l][index][component]);
#ifdef DEBUG
cout << "Inside selectBestUpdate()" << endl;
cout << "breakdown = abs(1 + ylk[" << l << "][" << index << "][" << component << "])" << endl;
cout << endl;
#endif
if (breakdown > max) {
max = breakdown;
lbar = j;
}
}
tmp = p[l+1];
p[l+1] = p[lbar];
p[lbar] = tmp;
}
void MaponiA3(double *Slater_inv, unsigned int Dim,
unsigned int N_updates, double *Updates,
unsigned int *Updates_index) {
unsigned int k, l, lbar, i, j, tmp, component;
/*
DECLARE AND INITIALISE ARRAYS
*/
unsigned int k, l, i, j, component;
unsigned int *p = new unsigned int[N_updates + 1] {0};
double alpha, beta;
double *breakdown = new double[N_updates + 1] {0};
double *Al = new double[Dim * Dim];
double *next = new double[Dim*Dim] {0};
double *last = Slater_inv, *tmp;
// Populate update-order vector
for (i = 0; i < N_updates; i++) {
p[i + 1] = i + 1;
}
// Declare auxiliary solution matrix ylk
// Declare auxiliary solution matrix ylk[N_updates][N_updates+1][Dim]
double ***ylk = new double **[N_updates];
for (l = 0; l < N_updates; l++) {
ylk[l] = new double *[N_updates + 1];
@ -28,8 +59,19 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
}
}
// Calculate the y0k
/*
START ALGORITHM
*/
// Calculate the {y_{0,k}}
for (k = 1; k < N_updates + 1; k++) {
#ifdef DEBUG
cout << "Compute y0k: " << endl;
cout << "ylk[0][" << k << "][:]" << endl;
cout << endl;
#endif
for (i = 1; i < Dim + 1; i++) {
for (j = 1; j < Dim + 1; j++) {
ylk[0][k][i] += Slater_inv[(i-1)*Dim + (j-1)]
@ -38,63 +80,73 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
}
}
// Calculate all the ylk from the y0k
for (l = 1; l < N_updates; l++) {
for (j = l; j < N_updates + 1; j++) {
component = Updates_index[p[j] - 1];
breakdown[j] = abs(1 + ylk[l - 1][p[j]][component]);
}
lbar = getMaxIndex(breakdown, N_updates + 1);
// Reset breakdown back to 0 for next round to avoid case where
// its first element is always the largest
for (i = 0; i < N_updates + 1; i++) {
breakdown[i] = 0;
}
tmp = p[l];
p[l] = p[lbar];
p[lbar] = tmp;
component = Updates_index[p[l] - 1];
beta = 1 + ylk[l - 1][p[l]][component];
// Calculate the {y_{l,k}} from the {y_{0,k}}
for (l = 0; l < N_updates; l++) {
#ifdef DEBUG
cout << "In outer compute-ylk-loop: l = " << l << endl;
cout << endl;
#endif
// For given l select intermediate update with largest break-down val
selectBestUpdate(l, N_updates, Updates_index, p, ylk);
// Select component and comp. bd-condition.
component = Updates_index[p[l+1] - 1];
beta = 1 + ylk[l][p[l+1]][component];
#ifdef DEBUG
cout << "p[l+1] = " << p[l+1] << endl;
cout << "component = " << component << endl;
cout << "beta = 1 + ylk[" << l << "][" << p[l+1] << "][" << component << "]" << endl;
cout << endl;
#endif
if (fabs(beta) < 1e-6) {
cout << "Break-down occured. Exiting..." << endl;
exit(1);
}
for (k = l + 1; k < N_updates + 1; k++) {
alpha = ylk[l - 1][p[k]][component] / beta;
for (i = 1; i < Dim + 1; i++) {
ylk[l][p[k]][i] = ylk[l - 1][p[k]][i]
- alpha * ylk[l - 1][p[l]][i];
}
}
}
// Keep the memory location of the passed array 'Slater_inv' before
// 'Slater_inv' gets reassigned by 'matMul(...)' in the next line,
// by creating a new pointer 'copy' that points to whereever
// 'Slater_inv' points to now.
double *copy = Slater_inv;
// Construct A-inverse from A0-inverse and the ylk
for (l = 0; l < N_updates; l++) { // l = 0, 1
k = l + 1; // k = 1, 2
component = Updates_index[p[k] - 1]; // comp = 2, 4
beta = 1 + ylk[l][p[k]][component];
// Compute intermediate update to Slater_inv
#ifdef DEBUG
cout << "Compute intermediate update to Slater_inv" << endl;
cout << "component = " << component << endl;
cout << "beta = 1 + ylk[" << l << "][" << p[l+1] << "][" << component << "]" << endl;
cout << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[l+1] << "][:]" << endl;
cout << endl;
#endif
for (i = 0; i < Dim; i++) {
for (j = 0; j < Dim; j++) {
Al[i*Dim + j] = (i == j) - (j == component-1)
* ylk[l][p[k]][i + 1] / beta;
* ylk[l][p[l+1]][i + 1] / beta;
}
}
Slater_inv = matMul(Al, Slater_inv, Dim);
}
matMul(Al, last, next, Dim);
tmp = next;
next = last;
last = tmp;
#ifdef DEBUG
showMatrix(last, Dim, "last");
#endif
// Assign the new values of 'Slater_inv' to the old values
// in 'copy[][]'
for (i = 0; i < Dim; i++) {
for (j = 0; j < Dim; j++) {
copy[i * Dim + j] = Slater_inv[i * Dim + j];
// For given l != 0 compute the next {y_{l,k}}
for (k = l+2; k < N_updates+1; k++) {
alpha = ylk[l][p[k]][component] / beta;
#ifdef DEBUG
cout << "Inside k-loop: k = " << k << endl;
cout << "ylk[" << l+1 << "][" << p[k] << "][:]" << endl;
cout << endl;
#endif
for (i = 1; i < Dim + 1; i++) {
ylk[l+1][p[k]][i] = ylk[l][p[k]][i]
- alpha * ylk[l][p[l+1]][i];
}
}
}
memcpy(Slater_inv, last, Dim*Dim*sizeof(double));
/*
CLEANUP MEMORY
*/
for (l = 0; l < N_updates; l++) {
for (k = 0; k < N_updates + 1; k++) {
@ -102,8 +154,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
}
delete[] ylk[l];
}
delete[] Al;
delete[] p, breakdown;
delete[] Al, next, p;
}
extern "C" {

2
tests/QMCChem_dataset_test.f90
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@ -9,7 +9,7 @@ program QMCChem_dataset_test
real(c_double), dimension(:,:), allocatable :: Updates
real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_t
call Read_dataset("datasets/update_cycle_13.dat", &
call Read_dataset("datasets/update_cycle_8169.dat", &
cycle_id, &
dim, &
n_updates, &