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Slagel-splitting implemented but not tested yet.

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François Coppens 2021-04-16 17:19:55 +02:00 committed by Francois Coppens
parent 82de072bed
commit 7cef89e2b5
1 changed files with 24 additions and 22 deletions
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40
src/SM_MaponiA3S.cpp
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@ -19,6 +19,10 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
double *next = new double[Dim * Dim]{0}; double *next = new double[Dim * Dim]{0};
double *last = Slater_inv, *tmp; double *last = Slater_inv, *tmp;
double later_updates[Dim * N_updates];
unsigned int later_index[N_updates];
unsigned int later = 0;
// Populate update-order vector // Populate update-order vector
for (i = 0; i < N_updates; i++) { for (i = 0; i < N_updates; i++) {
p[i + 1] = i + 1; p[i + 1] = i + 1;
@ -79,18 +83,15 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
std::cerr << "Breakdown condition triggered at " << component std::cerr << "Breakdown condition triggered at " << component
<< std::endl; << std::endl;
// for (unsigned int i = 0; i < Dim; i++) { for (unsigned int i = 0; i < Dim; i++) {
// later_updates[later * Dim + i] = Updates[l * Dim + i] / 2.0; later_updates[later * Dim + i] = Updates[l * Dim + i] * 0.5;
// ylk[l][p[l + 1]][i] /= 2.0; ylk[l][p[l + 1]][i] *= 0.5;
// }
// later_index[later] = Updates_index[l];
// later++;
// den = 1 + C[Updates_index[l] - 1];
// }
// double iden = 1 / den;
} }
later_index[later] = Updates_index[p[l + 1]];
later++;
beta = 1 + ylk[l][p[l + 1]][component];
}
double ibeta = 1.0 / beta;
// Compute intermediate update to Slater_inv // Compute intermediate update to Slater_inv
#ifdef DEBUG #ifdef DEBUG
@ -105,20 +106,17 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
for (i = 0; i < Dim; i++) { for (i = 0; i < Dim; i++) {
for (j = 0; j < Dim; j++) { for (j = 0; j < Dim; j++) {
Al[i * Dim + j] = Al[i * Dim + j] =
(i == j) - (j == component - 1) * ylk[l][p[l + 1]][i + 1] / beta; (i == j) - (j == component - 1) * ylk[l][p[l + 1]][i + 1] * ibeta;
} }
} }
matMul(Al, last, next, Dim); matMul(Al, last, next, Dim); tmp = next; next = last; last = tmp;
tmp = next;
next = last;
last = tmp;
#ifdef DEBUG #ifdef DEBUG
showMatrix(last, Dim, "last"); showMatrix(last, Dim, "last");
#endif #endif
// For given l != 0 compute the next {y_{l,k}} // For given l != 0 compute the next {y_{l,k}}
for (k = l + 2; k < N_updates + 1; k++) { for (k = l + 2; k < N_updates + 1; k++) {
alpha = ylk[l][p[k]][component] / beta; alpha = ylk[l][p[k]][component] * ibeta;
#ifdef DEBUG #ifdef DEBUG
std::cout << "Inside k-loop: k = " << k << std::endl; std::cout << "Inside k-loop: k = " << k << std::endl;
std::cout << "ylk[" << l + 1 << "][" << p[k] << "][:]" << std::endl; std::cout << "ylk[" << l + 1 << "][" << p[k] << "][:]" << std::endl;
@ -131,6 +129,10 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
} }
memcpy(Slater_inv, last, Dim * Dim * sizeof(double)); memcpy(Slater_inv, last, Dim * Dim * sizeof(double));
if (later > 0) {
MaponiA3S(Slater_inv, Dim, later, later_updates, later_index);
}
/* /*
CLEANUP MEMORY CLEANUP MEMORY
*/ */
@ -145,9 +147,9 @@ void MaponiA3S(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
} }
extern "C" { extern "C" {
void MaponiA3S_f(double **linSlater_inv, unsigned int *Dim, void MaponiA3S_f(double **linSlater_inv, unsigned int *Dim,
unsigned int *N_updates, double **linUpdates, unsigned int *N_updates, double **linUpdates,
unsigned int **Updates_index) { unsigned int **Updates_index) {
MaponiA3S(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index); MaponiA3S(*linSlater_inv, *Dim, *N_updates, *linUpdates, *Updates_index);
} }
} }