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Changed some comments.
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@ -8,8 +8,8 @@ void MaponiA3(int **linSlater0, double **linSlater_inv, unsigned int *Dim, unsig
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// Define new 2D arrays and copy the elements of the
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// linear passed Fortran arrays. This block needs to
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// be replaced with some casting mechanism to avoid
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// copying of arrays.
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// be replaced with a suitable casting mechanism to
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// avoid copying of memory.
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int **Slater0 = new int*[*Dim];
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int **Updates = new int*[*Dim];
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double **Slater_inv = new double*[*Dim];
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@ -25,7 +25,6 @@ void MaponiA3(int **linSlater0, double **linSlater_inv, unsigned int *Dim, unsig
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Updates[i][j] = linUpdates[0][i+*Dim*j];
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}
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}
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// Possible casting candidates
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// int (*Slater0)[*Dim] = (int(*)[*Dim])linSlater0[0];
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// double (*Slater_inv)[*Dim] = (double(*)[*Dim])linSlater_inv[0];
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@ -103,12 +102,12 @@ void MaponiA3(int **linSlater0, double **linSlater_inv, unsigned int *Dim, unsig
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}
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}
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// Construct A-inverse from A0-inverse and the ylk
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// Keep the memory location of the passed array 'Slater_inv' before 'Slater_inv'
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// gets reassigned by 'matMul(...)' in the next line, by creating a new
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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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// Construct A-inverse from A0-inverse and the ylk
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for (l = 0; l < M; l++) {
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k = l+1;
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U = outProd(ylk[l][p[k]], Id[p[k]-1], M);
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@ -121,14 +120,14 @@ void MaponiA3(int **linSlater0, double **linSlater_inv, unsigned int *Dim, unsig
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Slater_inv = matMul(Al, Slater_inv, M);
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}
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// // Assign the new values of 'Slater_inv' to the old values in 'copy[][]'
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// Overwrite the old values in 'copy' with the new ones in Slater_inv
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// for (i = 0; i < M; i++) {
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// for (j = 0; j < M; j++) {
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// copy[i][j] = Slater_inv[i][j];
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// }
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// }
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// Assign the new values of 'Slater_inv' to the old values in 'copy[][]'
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// Overwrite the old values in 'linSlater_inv' with the new values in Slater_inv
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for (i = 0; i < M; i++) {
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for (j = 0; j < M; j++) {
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linSlater_inv[0][i+*Dim*j] = Slater_inv[i][j];
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@ -142,4 +141,4 @@ void MaponiA3(int **linSlater0, double **linSlater_inv, unsigned int *Dim, unsig
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delete [] ylk[l], Id[l], U[l], Al[l], Slater_inv[l];
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}
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delete [] p, breakdown;
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}
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}
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