modify S matrix not to be a unitary matrix

pxlxingliang · pxlxingliang · commit 03f119e61836 · 2022-04-18T16:02:23.000+08:00
diff --git a/source/src_pdiag/test/diago_elpa_utils.h b/source/src_pdiag/test/diago_elpa_utils.h
@@ -460,10 +460,6 @@ template <class T> void random_hs(T *hmatrix, T *smatrix, int &n, int &sparsity)
                 smatrix[i * n + j] += conj(psi[i * n + k]) * psi[j * n + k];
             smatrix[i * n + j] = smatrix[i * n + j] / norm[i] / norm[j];
             smatrix[j * n + i] = conj(smatrix[i * n + j]);
-            if (i != j)
-            {
-                smatrix[j * n + i] = smatrix[i * n + j] = 0.0;
-            }
         }
     }
     delete[] psi;

Original file line number	Diff line number	Diff line change
`@@ -460,10 +460,6 @@ template <class T> void random_hs(T hmatrix, T smatrix, int &n, int &sparsity)`
`460`	`460`	`smatrix[i * n + j] += conj(psi[i * n + k]) * psi[j * n + k];`
`461`	`461`	`smatrix[i * n + j] = smatrix[i * n + j] / norm[i] / norm[j];`
`462`	`462`	`smatrix[j * n + i] = conj(smatrix[i * n + j]);`
`463`		`- if (i != j)`
`464`		`- {`
`465`		`- smatrix[j * n + i] = smatrix[i * n + j] = 0.0;`
`466`		`- }`
`467`	`463`	`}`
`468`	`464`	`}`
`469`	`465`	`delete[] psi;`