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Added dependency for MOs in determinant. #41

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v1j4y 2021-10-25 19:11:03 +02:00
parent e2a9f9d7bb
commit 3f181fa596
1 changed files with 9 additions and 1 deletions
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org/qmckl_determinant.org
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@ -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 #+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 qmckl_provide_det_vgl_alpha(qmckl_context context) {
qmckl_exit_code rc;
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return 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", "qmckl_mo_basis",
NULL); 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) { if (!ctx->det.provided) {
return qmckl_failwith( context, 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; ctx->det.det_vgl_alpha = det_vgl_alpha;
} }
qmckl_exit_code rc;
if (ctx->det.type == 'G') { if (ctx->det.type == 'G') {
rc = qmckl_compute_det_vgl_alpha(context, rc = qmckl_compute_det_vgl_alpha(context,
ctx->det.det_num_alpha, ctx->det.det_num_alpha,