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Changed some comments.

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François Coppens 2021-02-06 19:11:02 +01:00
parent 3f6bca2b04
commit b0140cbc07
1 changed files with 6 additions and 7 deletions
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13
SM_MaponiA3_f.cpp
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@ -8,8 +8,8 @@ void MaponiA3(int **linSlater0, double **linSlater_inv, unsigned int *Dim, unsig
// Define new 2D arrays and copy the elements of the // Define new 2D arrays and copy the elements of the
// linear passed Fortran arrays. This block needs to // linear passed Fortran arrays. This block needs to
// be replaced with some casting mechanism to avoid // be replaced with a suitable casting mechanism to
// copying of arrays. // avoid copying of memory.
int **Slater0 = new int*[*Dim]; int **Slater0 = new int*[*Dim];
int **Updates = new int*[*Dim]; int **Updates = new int*[*Dim];
double **Slater_inv = new double*[*Dim]; double **Slater_inv = new double*[*Dim];
@ -25,7 +25,6 @@ void MaponiA3(int **linSlater0, double **linSlater_inv, unsigned int *Dim, unsig
Updates[i][j] = linUpdates[0][i+*Dim*j]; Updates[i][j] = linUpdates[0][i+*Dim*j];
} }
} }
// Possible casting candidates // Possible casting candidates
// int (*Slater0)[*Dim] = (int(*)[*Dim])linSlater0[0]; // int (*Slater0)[*Dim] = (int(*)[*Dim])linSlater0[0];
// double (*Slater_inv)[*Dim] = (double(*)[*Dim])linSlater_inv[0]; // double (*Slater_inv)[*Dim] = (double(*)[*Dim])linSlater_inv[0];
@ -103,12 +102,12 @@ void MaponiA3(int **linSlater0, double **linSlater_inv, unsigned int *Dim, unsig
} }
} }
// Construct A-inverse from A0-inverse and the ylk
// Keep the memory location of the passed array 'Slater_inv' before 'Slater_inv' // Keep the memory location of the passed array 'Slater_inv' before 'Slater_inv'
// gets reassigned by 'matMul(...)' in the next line, by creating a new // gets reassigned by 'matMul(...)' in the next line, by creating a new
// pointer 'copy' that points to whereever 'Slater_inv' points to now. // pointer 'copy' that points to whereever 'Slater_inv' points to now.
// double **copy = Slater_inv; // double **copy = Slater_inv;
// Construct A-inverse from A0-inverse and the ylk
for (l = 0; l < M; l++) { for (l = 0; l < M; l++) {
k = l+1; k = l+1;
U = outProd(ylk[l][p[k]], Id[p[k]-1], M); U = outProd(ylk[l][p[k]], Id[p[k]-1], M);
@ -121,14 +120,14 @@ void MaponiA3(int **linSlater0, double **linSlater_inv, unsigned int *Dim, unsig
Slater_inv = matMul(Al, Slater_inv, M); Slater_inv = matMul(Al, Slater_inv, M);
} }
// // Assign the new values of 'Slater_inv' to the old values in 'copy[][]' // Overwrite the old values in 'copy' with the new ones in Slater_inv
// for (i = 0; i < M; i++) { // for (i = 0; i < M; i++) {
// for (j = 0; j < M; j++) { // for (j = 0; j < M; j++) {
// copy[i][j] = Slater_inv[i][j]; // copy[i][j] = Slater_inv[i][j];
// } // }
// } // }
// Assign the new values of 'Slater_inv' to the old values in 'copy[][]' // Overwrite the old values in 'linSlater_inv' with the new values in Slater_inv
for (i = 0; i < M; i++) { for (i = 0; i < M; i++) {
for (j = 0; j < M; j++) { for (j = 0; j < M; j++) {
linSlater_inv[0][i+*Dim*j] = Slater_inv[i][j]; linSlater_inv[0][i+*Dim*j] = Slater_inv[i][j];
@ -142,4 +141,4 @@ void MaponiA3(int **linSlater0, double **linSlater_inv, unsigned int *Dim, unsig
delete [] ylk[l], Id[l], U[l], Al[l], Slater_inv[l]; delete [] ylk[l], Id[l], U[l], Al[l], Slater_inv[l];
} }
delete [] p, breakdown; delete [] p, breakdown;
} }