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Simplified SM2(...) {...}
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@ -65,55 +65,7 @@ void SM2(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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unsigned int later_index[N_updates];
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unsigned int later = 0;
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double C[Dim];
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double D[Dim];
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unsigned int l = 0;
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// For each update
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while (l < N_updates) {
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// C = A^{-1} x U_l
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for (unsigned int i = 0; i < Dim; i++) {
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C[i] = 0;
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for (unsigned int j = 0; j < Dim; j++) {
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C[i] += Slater_inv[i * Dim + j] * Updates[l * Dim + j];
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}
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}
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// Denominator
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double den = 1 + C[Updates_index[l] - 1];
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if (std::fabs(den) < threshold()) {
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#ifdef DEBUG1
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std::cerr << "Breakdown condition triggered at " << Updates_index[l]
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<< std::endl;
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std::cerr << "Denominator = " << den << std::endl;
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#endif
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// U_l = U_l / 2 (do the split)
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for (unsigned int i = 0; i < Dim; i++) {
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later_updates[later * Dim + i] = Updates[l * Dim + i] / 2.0;
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C[i] /= 2.0;
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}
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later_index[later] = Updates_index[l];
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later++;
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den = 1 + C[Updates_index[l] - 1];
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}
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double iden = 1 / den;
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// D = v^T x A^{-1}
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for (unsigned int j = 0; j < Dim; j++) {
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D[j] = Slater_inv[(Updates_index[l] - 1) * Dim + j];
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}
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// A^{-1} = A^{-1} - C x D / den
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for (unsigned int i = 0; i < Dim; i++) {
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for (unsigned int j = 0; j < Dim; j++) {
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double update = C[i] * D[j] * iden;
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Slater_inv[i * Dim + j] -= update;
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}
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}
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l += 1;
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}
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SM2star(Slater_inv, Dim, N_updates, Updates, Updates_index, later_updates, later_index, &later);
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if (later > 0) {
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SM2(Slater_inv, Dim, later, later_updates, later_index);
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@ -136,7 +88,7 @@ void SM2star(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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unsigned int l = 0;
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// For each update
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while (l < N_updates) {
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// C = A^{-1} x U_l
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// C = S^{-1} x U_l
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for (unsigned int i = 0; i < Dim; i++) {
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C[i] = 0;
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for (unsigned int j = 0; j < Dim; j++) {
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@ -165,12 +117,12 @@ void SM2star(double *Slater_inv, unsigned int Dim, unsigned int N_updates,
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}
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double iden = 1 / den;
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// D = v^T x A^{-1}
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// D = v^T x S^{-1}
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for (unsigned int j = 0; j < Dim; j++) {
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D[j] = Slater_inv[(Updates_index[l] - 1) * Dim + j];
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}
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// A^{-1} = A^{-1} - C x D / den
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// S^{-1} = S^{-1} - C x D / den
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for (unsigned int i = 0; i < Dim; i++) {
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for (unsigned int j = 0; j < Dim; j++) {
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double update = C[i] * D[j] * iden;
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