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https://github.com/TREX-CoE/Sherman-Morrison.git
synced 2024-08-25 06:31:44 +02:00
More changes to debug output.
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@ -17,11 +17,11 @@ void selectBestUpdate(unsigned int l, unsigned int N_updates,
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index = p[j];
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component = Updates_index[index - 1];
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breakdown = abs(1 + ylk[l][index][component]);
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#ifdef DEBUG
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#ifdef DEBUG
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cout << "Inside selectBestUpdate()" << endl;
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cout << "breakdown = abs(1 + ylk[" << l << "][" << index << "][" << component << "])" << endl;
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cout << endl;
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#endif
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#endif
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if (breakdown > max) {
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max = breakdown;
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lbar = j;
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@ -65,6 +65,11 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
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// Calculate the y0k
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for (k = 1; k < N_updates + 1; k++) {
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#ifdef DEBUG
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cout << "Compute y0k: " << endl;
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cout << "ylk[0][" << k << "][:]" << endl;
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cout << endl;
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#endif
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for (i = 1; i < Dim + 1; i++) {
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for (j = 1; j < Dim + 1; j++) {
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ylk[0][k][i] += Slater_inv[(i-1)*Dim + (j-1)]
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@ -82,11 +87,11 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
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// Select component and comp. bd-condition.
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component = Updates_index[p[l+1] - 1];
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beta = 1 + ylk[l][p[l+1]][component];
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#ifdef DEBUG
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#ifdef DEBUG
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cout << "In outer compute-ylk-loop:" << endl;
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cout << "beta = 1 + ylk[" << l << "][" << p[l+1] << "][" << component << "]" << endl;
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cout << endl;
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#endif
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#endif
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if (fabs(beta) < 1e-6) {
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cout << "Break-down occured. Exiting..." << endl;
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exit(1);
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@ -95,11 +100,11 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
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// Compute ylk
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for (k = l+2; k < N_updates+1; k++) {
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alpha = ylk[l][p[k]][component] / beta;
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#ifdef DEBUG
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#ifdef DEBUG
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cout << "Inside k-loop of ylk-loop:" << endl;
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cout << "ylk[" << l+1 << "][" << p[k] << "][:]" << endl;
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cout << endl;
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#endif
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#endif
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for (i = 1; i < Dim + 1; i++) {
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ylk[l+1][p[k]][i] = ylk[l][p[k]][i]
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- alpha * ylk[l][p[l+1]][i];
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@ -114,13 +119,13 @@ void MaponiA3(double *Slater_inv, unsigned int Dim,
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k = l + 1;
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component = Updates_index[p[k] - 1];
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beta = 1 + ylk[l][p[k]][component];
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#ifdef DEBUG
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#ifdef DEBUG
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cout << "Compute inverse. Inside l-loop: l = " << l << endl;
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cout << "component = Updates_index[p[" << k << "] - 1] = Updates_index[" << p[k] - 1 << "] = " << Updates_index[p[k] - 1] << endl;
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cout << "beta = 1 + ylk[" << l << "][" << p[k] << "][" << component << "]" << endl;
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cout << "ylk[" << l << "][" << p[k] << "][:]" << endl;
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cout << "ylk[l][p[k]][:] = ylk[" << l << "][" << p[k] << "][:]" << endl;
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cout << endl;
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#endif
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#endif
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for (i = 0; i < Dim; i++) {
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for (j = 0; j < Dim; j++) {
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Al[i*Dim + j] = (i == j) - (j == component-1)
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