From 3f181fa5969c7b939b866773264520b11985ee0a Mon Sep 17 00:00:00 2001 From: v1j4y Date: Mon, 25 Oct 2021 19:11:03 +0200 Subject: [PATCH] Added dependency for MOs in determinant. #41 --- org/qmckl_determinant.org | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/org/qmckl_determinant.org b/org/qmckl_determinant.org index d071190..3dfd8ba 100644 --- a/org/qmckl_determinant.org +++ b/org/qmckl_determinant.org @@ -643,6 +643,7 @@ qmckl_exit_code qmckl_provide_det_vgl_beta(qmckl_context context); #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_provide_det_vgl_alpha(qmckl_context context) { + qmckl_exit_code rc; if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } @@ -677,6 +678,14 @@ qmckl_exit_code qmckl_provide_det_vgl_alpha(qmckl_context context) { "qmckl_mo_basis", NULL); } + rc = qmckl_provide_mo_vgl(context); + if (rc != QMCKL_SUCCESS) { + return qmckl_failwith( context, + QMCKL_NOT_PROVIDED, + "qmckl_mo_basis", + NULL); + } + if (!ctx->det.provided) { return qmckl_failwith( context, @@ -705,7 +714,6 @@ qmckl_exit_code qmckl_provide_det_vgl_alpha(qmckl_context context) { ctx->det.det_vgl_alpha = det_vgl_alpha; } - qmckl_exit_code rc; if (ctx->det.type == 'G') { rc = qmckl_compute_det_vgl_alpha(context, ctx->det.det_num_alpha,