mirror of
https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-08-25 14:41:45 +02:00
Loop merge successful.
Next step: reduce the number of indices of ylk by not keeping all the previous solutions.
This commit is contained in:
parent
e18e80ff5c
commit
081fbfc1d8
2
Makefile
2
Makefile
@ -6,7 +6,7 @@ FC = gfortran
|
||||
|
||||
## Compiler flags
|
||||
H5CXXFLAGS = -O0 -g
|
||||
CXXFLAGS = -O0 -g -DDEBUG
|
||||
CXXFLAGS = -O0 -g
|
||||
FFLAGS = -O0 -g
|
||||
|
||||
INCLUDE = -I $(INC_DIR)/
|
||||
|
@ -7,10 +7,8 @@
|
||||
void selectBestUpdate(unsigned int l, unsigned int N_updates,
|
||||
unsigned int *Updates_index, unsigned int *p,
|
||||
double ***ylk) {
|
||||
unsigned int lbar = l+1;
|
||||
unsigned int max = 0;
|
||||
unsigned int component = 0;
|
||||
unsigned int index = 0;
|
||||
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++) {
|
||||
@ -44,13 +42,15 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
|
||||
unsigned int *p = new unsigned int[N_updates + 1] {0};
|
||||
double alpha, beta;
|
||||
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];
|
||||
@ -59,11 +59,13 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
|
||||
/*
|
||||
START THE ALGORITHM
|
||||
START ALGORITHM
|
||||
*/
|
||||
|
||||
// Calculate the y0k
|
||||
// Calculate the {y_{0,k}}
|
||||
for (k = 1; k < N_updates + 1; k++) {
|
||||
#ifdef DEBUG
|
||||
cout << "Compute y0k: " << endl;
|
||||
@ -78,17 +80,22 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
|
||||
}
|
||||
}
|
||||
|
||||
// Calculate all the ylk from the y0k
|
||||
// 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
|
||||
|
||||
// Select lk-update with largest break-down val
|
||||
// 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 << "In outer compute-ylk-loop:" << endl;
|
||||
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
|
||||
@ -97,11 +104,33 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
|
||||
exit(1);
|
||||
}
|
||||
|
||||
// Compute ylk
|
||||
// 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[l+1]][i + 1] / beta;
|
||||
}
|
||||
}
|
||||
matMul(Al, last, next, Dim);
|
||||
tmp = next;
|
||||
next = last;
|
||||
last = tmp;
|
||||
#ifdef DEBUG
|
||||
showMatrix(last, Dim, "last");
|
||||
#endif
|
||||
|
||||
// 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 of ylk-loop:" << endl;
|
||||
cout << "Inside k-loop: k = " << k << endl;
|
||||
cout << "ylk[" << l+1 << "][" << p[k] << "][:]" << endl;
|
||||
cout << endl;
|
||||
#endif
|
||||
@ -111,34 +140,10 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// Construct A-inverse from A0-inverse and the ylk
|
||||
double *last = Slater_inv;
|
||||
double *next = new double[Dim*Dim] {0};
|
||||
for (l = 0; l < N_updates; l++) {
|
||||
k = l + 1;
|
||||
component = Updates_index[p[k] - 1];
|
||||
beta = 1 + ylk[l][p[k]][component];
|
||||
#ifdef DEBUG
|
||||
cout << "Compute inverse. Inside l-loop: l = " << l << endl;
|
||||
cout << "component = Updates_index[p[" << k << "] - 1] = Updates_index[" << p[k] - 1 << "] = " << Updates_index[p[k] - 1] << endl;
|
||||
cout << "beta = 1 + ylk[" << l << "][" << p[k] << "][" << component << "]" << endl;
|
||||
cout << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[k] << "][:]" << 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;
|
||||
}
|
||||
}
|
||||
matMul(Al, last, next, Dim);
|
||||
double *tmp = next;
|
||||
next = last;
|
||||
last = tmp;
|
||||
}
|
||||
memcpy(Slater_inv, last, Dim*Dim*sizeof(double));
|
||||
|
||||
|
||||
|
||||
/*
|
||||
CLEANUP MEMORY
|
||||
*/
|
||||
|
Loading…
Reference in New Issue
Block a user