From b236949b9cbb31baba41f217923977de33bcca5d Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 17 May 2017 22:48:24 +0200 Subject: [PATCH] Fixed density_matrix --- src/Determinants/density_matrix.irp.f | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/Determinants/density_matrix.irp.f b/src/Determinants/density_matrix.irp.f index 923318bc..e4e94b7f 100644 --- a/src/Determinants/density_matrix.irp.f +++ b/src/Determinants/density_matrix.irp.f @@ -67,6 +67,7 @@ END_PROVIDER enddo enddo + if (k == N_det) cycle l = k+1 lrow = psi_bilinear_matrix_rows(l) lcol = psi_bilinear_matrix_columns(l) @@ -90,7 +91,9 @@ END_PROVIDER lcol = psi_bilinear_matrix_columns(l) enddo - l = psi_bilinear_matrix_order_reverse(k)+1 + l = psi_bilinear_matrix_order_reverse(k) + if (l == N_det) cycle + l = l+1 ! Fix alpha determinant, loop over betas lrow = psi_bilinear_matrix_transp_rows(l) lcol = psi_bilinear_matrix_transp_columns(l)