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Add debug comments

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Francois Coppens 2021-03-02 11:50:08 +01:00 committed by François Coppens
parent 3f60779700
commit b2c6847ed8
1 changed files with 6 additions and 0 deletions
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6
src/SM_MaponiA3.cpp
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@ -61,11 +61,14 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
} }
for (k = l + 1; k < N_updates + 1; k++) { for (k = l + 1; k < N_updates + 1; k++) {
alpha = ylk[l - 1][p[k]][component] / beta; alpha = ylk[l - 1][p[k]][component] / beta;
cout << "( l, k, p[k], component ) = (" << l << ", " << k << ", " << p[k] << ", " << component << ")" << endl;
for (i = 1; i < Dim + 1; i++) { for (i = 1; i < Dim + 1; i++) {
cout << "ylk[" << l << "][p[" << k << "]][" << i << "] = ylk[" << l - 1 << "][p[" << k << "]][" << i << "] - alpha * ylk[" << l - 1 << "][p[" << l << "]][" << i << "]" << endl;
ylk[l][p[k]][i] = ylk[l - 1][p[k]][i] ylk[l][p[k]][i] = ylk[l - 1][p[k]][i]
- alpha * ylk[l - 1][p[l]][i]; - alpha * ylk[l - 1][p[l]][i];
} }
} }
} }
// Construct A-inverse from A0-inverse and the ylk // Construct A-inverse from A0-inverse and the ylk
@ -75,6 +78,8 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
k = l + 1; k = l + 1;
component = Updates_index[p[k] - 1]; component = Updates_index[p[k] - 1];
beta = 1 + ylk[l][p[k]][component]; beta = 1 + ylk[l][p[k]][component];
cout << "( l, k, p[k], component ) = (" << l << ", " << k << ", " << p[k] << ", " << component << ")" << endl;
cout << "ylk[" << l << "][" << p[k] << "][i + 1]" << endl;
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] = (i == j) - (j == component-1) Al[i*Dim + j] = (i == j) - (j == component-1)
@ -88,6 +93,7 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
} }
memcpy(Slater_inv, last, Dim*Dim*sizeof(double)); memcpy(Slater_inv, last, Dim*Dim*sizeof(double));
// Free memory
for (l = 0; l < N_updates; l++) { for (l = 0; l < N_updates; l++) {
for (k = 0; k < N_updates + 1; k++) { for (k = 0; k < N_updates + 1; k++) {
delete[] ylk[l][k]; delete[] ylk[l][k];