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Fixed NaN in SCF
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@ -284,19 +284,22 @@ END_DOC
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! Solve the linear system C = B.X
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call dsysvx('N','U',dim_DIIS+1,1, &
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B_matrix_DIIS,size(B_matrix_DIIS,1), &
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AF, size(AF,1), &
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ipiv, &
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C_vector_DIIS,size(C_vector_DIIS,1), &
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X_vector_DIIS,size(X_vector_DIIS,1), &
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rcond, &
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ferr, &
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berr, &
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scratch,size(scratch), &
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iwork, &
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info &
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)
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X_vector_DIIS = C_vector_DIIS
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call dgesv ( dim_DIIS+1 , 1, B_matrix_DIIS, size(B_matrix_DIIS,1), &
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ipiv , X_vector_DIIS , size(X_vector_DIIS,1), info)
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! call dsysvx('N','U',dim_DIIS+1,1, &
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! B_matrix_DIIS,size(B_matrix_DIIS,1), &
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! AF, size(AF,1), &
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! ipiv, &
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! C_vector_DIIS,size(C_vector_DIIS,1), &
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! X_vector_DIIS,size(X_vector_DIIS,1), &
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! rcond, &
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! ferr, &
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! berr, &
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! scratch,size(scratch), &
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! iwork, &
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! info &
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! )
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deallocate(scratch,AF,iwork)
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