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https://github.com/TREX-CoE/Sherman-Morrison.git
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Optimize out Identity matrix
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@ -8,7 +8,6 @@ void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M, unsigned int
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unsigned int k, l, lbar, i, j, tmp = M;
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unsigned int k, l, lbar, i, j, tmp = M;
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unsigned int *p = new unsigned int[M+1];
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unsigned int *p = new unsigned int[M+1];
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double *Id = new double[M*M];
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double alpha, beta;
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double alpha, beta;
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double *breakdown = new double[M+1];
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double *breakdown = new double[M+1];
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double *Al = new double[M*M];
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double *Al = new double[M*M];
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@ -26,14 +25,6 @@ void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M, unsigned int
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}
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}
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}
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}
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// Initialize identity matrix
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for (i = 0; i < M; i++) {
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for (j = 0; j < M; j++) {
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if (i != j) Id[i*M+j] = 0;
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else Id[i*M+j] = 1;
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}
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}
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// Initialize ylk with zeros
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// Initialize ylk with zeros
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for (l = 0; l < M; l++) {
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for (l = 0; l < M; l++) {
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for (k = 0; k < M+1; k++) {
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for (k = 0; k < M+1; k++) {
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@ -80,14 +71,21 @@ void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M, unsigned int
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// pointer 'copy' that points to whereever 'Slater_inv' points to now.
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// pointer 'copy' that points to whereever 'Slater_inv' points to now.
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double *copy = Slater_inv;
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double *copy = Slater_inv;
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double *U = new double[M*M];
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// Construct A-inverse from A0-inverse and the ylk
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// Construct A-inverse from A0-inverse and the ylk
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for (l = 0; l < M; l++) {
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for (l = 0; l < M; l++) {
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k = l+1;
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k = l+1;
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double * U = outProd(ylk[l][p[k]], (Id + (p[k]-1)*M), M);
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for (unsigned int i = 0; i < M; i++) {
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for (unsigned int j = 0; j < M; j++) {
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U[i*M+j] = ylk[l][p[k]][i+1] * ((p[k]-1) == j);
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}
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}
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beta = 1 + ylk[l][p[k]][p[k]];
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beta = 1 + ylk[l][p[k]][p[k]];
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for (i = 0; i < M; i++) {
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for (i = 0; i < M; i++) {
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for (j = 0; j < M; j++) {
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for (j = 0; j < M; j++) {
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Al[i*M+j] = Id[i*M+j] - U[i*M+j] / beta;
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Al[i*M+j] = (i == j) - U[i*M+j] / beta;
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}
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}
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}
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}
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Slater_inv = matMul(Al, Slater_inv, M);
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Slater_inv = matMul(Al, Slater_inv, M);
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@ -106,7 +104,7 @@ void MaponiA3(double *Slater0, double *Slater_inv, unsigned int M, unsigned int
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}
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}
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delete [] ylk[l];
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delete [] ylk[l];
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}
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}
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delete [] Id, Al;
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delete [] Al, U;
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delete [] p, breakdown;
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delete [] p, breakdown;
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}
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}
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