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https://github.com/TREX-CoE/Sherman-Morrison.git
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37 lines
1.2 KiB
Mathematica
37 lines
1.2 KiB
Mathematica
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Sold = dlmread('Slater_old.dat');
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Sold_inv = dlmread('Slater_old_inv.dat');
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S = dlmread('Slater.dat');
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S_inv = dlmread('Slater_inv.dat');
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dim = columns(S);
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cutoff = 1e-3;
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printf("\n")
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printf("============================================\n")
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printf("OLD Slater-matrix and inverse\n")
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printf("--------------------------------------------\n")
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printf("Determinant of S x S_inv - Id : %f\n", det(Sold*Sold_inv-eye(dim)))
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printf("Trace of S x S_inv - Id : %f\n", trace(Sold*Sold_inv-eye(dim)))
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printf("Norm of S x S_inv - Id : %f\n", norm(Sold*Sold_inv-eye(dim)))
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printf("\n")
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printf("NEW Slater-matrix and inverse\n")
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printf("--------------------------------------------\n")
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printf("Determinant of S x S_inv - Id : %f\n", det(S*S_inv-eye(dim)))
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printf("Trace of S x S_inv - Id : %f\n", trace(S*S_inv-eye(dim)))
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printf("Norm of S x S_inv - Id : %f\n", norm(S*S_inv-eye(dim)))
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printf("\n")
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printf("Cutoff set to %e: S x S_inv - Id = \n", cutoff)
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printf("--------------------------------------------\n")
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res=S*S_inv-eye(dim);
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for i = 1:dim
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for j = 1:dim
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if (res(i,j) < cutoff)% && i!=j)
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res(i,j) = 0;
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endif
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endfor
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endfor
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format free;
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disp(res);
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printf("===========================================\n")
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