TREX/Sherman-Morrison
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Optimize out the U

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This commit is contained in:
Pablo Oliveira 2021-02-09 15:05:11 +01:00
parent aa78f94177
commit b9efd7ef0b
1 changed files with 2 additions and 9 deletions
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11
SM_MaponiA3.cpp
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@ -74,20 +74,13 @@ void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M,
// a new pointer 'copy' that points to whereever 'Slater_inv' points to now.
double *copy = Slater_inv;
double *U = new double[M * M];
// Construct A-inverse from A0-inverse and the ylk
for (l = 0; l < M; l++) {
k = l + 1;
for (unsigned int i = 0; i < M; i++) {
for (unsigned int j = 0; j < M; j++) {
U[i * M + j] = ylk[l][p[k]][i + 1] * ((p[k] - 1) == j);
}
}
beta = 1 + ylk[l][p[k]][p[k]];
for (i = 0; i < M; i++) {
for (j = 0; j < M; j++) {
Al[i * M + j] = (i == j) - U[i * M + j] / beta;
Al[i * M + j] = (i == j) - (j == p[k]-1) * ylk[l][p[k]][i + 1] / beta;
}
}
Slater_inv = matMul(Al, Slater_inv, M);
@ -106,7 +99,7 @@ void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M,
}
delete[] ylk[l];
}
delete[] Al, U;
delete[] Al;
delete[] p, breakdown;
}