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Removed dependence on a breakdown array.

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Francois Coppens 2021-03-04 11:10:59 +01:00 committed by François Coppens
parent b2c6847ed8
commit 9c82092cff
2 changed files with 41 additions and 32 deletions
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14
include/Helpers.hpp
View File

@ -6,20 +6,6 @@
#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;

57
src/SM_MaponiA3.cpp
View File

@ -8,10 +8,13 @@ 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, lbar, i, j, tmp, component, max, breakdown;
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];
// Populate update-order vector
@ -28,6 +31,10 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
}
}
/*
START THE ALGORITHM
*/
// Calculate the y0k
for (k = 1; k < N_updates + 1; k++) {
for (i = 1; i < Dim + 1; i++) {
@ -38,21 +45,36 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
}
}
// // Compute A_1_inv and A_1_inv * Slater_inv
// double *lastIntermRes = Slater_inv;
// double *Res = new double[Dim*Dim]{0};
// component = Updates_index[0];
// beta = 1 + ylk[0][1][component];
// for (i = 0; i < Dim; i++) {
// for (j = 0; j < Dim; j++) {
// Al[i*Dim + j] = (i == j) - (j == component-1) * ylk[0][1][i + 1] / beta;
// }
// }
// matMul2(Al, Slater_inv, Res, Dim);
// Slater_inv = Res;
// Res = lastIntermRes;
// lastIntermRes = Slater_inv;
// showMatrix(Slater_inv, Dim, "Slater_inv");
// Calculate all the ylk from the y0k
for (l = 1; l < N_updates; l++) {
// Select update with largest break-down val
lbar = l; max = 0;
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;
breakdown = abs(1 + ylk[l - 1][p[j]][component]);
if (breakdown > max) {
max = breakdown;
lbar = j;
}
} tmp = p[l]; p[l] = p[lbar]; p[lbar] = tmp;
component = Updates_index[p[l] - 1];
beta = 1 + ylk[l - 1][p[l]][component];
if (fabs(beta) < 1e-6) {
@ -68,7 +90,6 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
- alpha * ylk[l - 1][p[l]][i];
}
}
}
// Construct A-inverse from A0-inverse and the ylk
@ -93,15 +114,17 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
}
memcpy(Slater_inv, last, Dim*Dim*sizeof(double));
// Free memory
/*
CLEANUP MEMORY
*/
for (l = 0; l < N_updates; l++) {
for (k = 0; k < N_updates + 1; k++) {
delete[] ylk[l][k];
}
delete[] ylk[l];
}
delete[] Al, next;
delete[] p, breakdown;
delete[] Al, next, p;
}
extern "C" {