From 01516c84c59b1bfdab8dd6587f0743d86124cd67 Mon Sep 17 00:00:00 2001 From: vijay gopal chilkuri Date: Thu, 24 Jun 2021 17:32:42 +0530 Subject: [PATCH] Added checking providers for electron and nucleus distance. #22 --- org/qmckl_jastrow.org | 28 +++++++++++++++++++++++++++- 1 file changed, 27 insertions(+), 1 deletion(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index f33714d..261e988 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -194,7 +194,7 @@ qmckl_exit_code qmckl_init_jastrow(qmckl_context context) { qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; assert (ctx != NULL); - ctx->jastrow.uninitialized = (1 << 5) - 1; + ctx->jastrow.uninitialized = (1 << 6) - 1; /* Default values */ @@ -394,6 +394,7 @@ qmckl_exit_code qmckl_set_jastrow_type_nuc_num (qmckl_context context, const i qmckl_exit_code qmckl_set_jastrow_aord_vector (qmckl_context context, const double * aord_vector); qmckl_exit_code qmckl_set_jastrow_bord_vector (qmckl_context context, const double * bord_vector); qmckl_exit_code qmckl_set_jastrow_cord_vector (qmckl_context context, const double * cord_vector); +qmckl_exit_code qmckl_set_jastrow_dependencies (qmckl_context context); #+end_src #+NAME:pre2 @@ -607,6 +608,31 @@ qmckl_exit_code qmckl_set_jastrow_cord_vector(qmckl_context context, double cons <> } + +qmckl_exit_code qmckl_set_jastrow_dependencies(qmckl_context context) { +<> + + /* Check for electron data */ + if (!(ctx->electron.provided)) { + return qmckl_failwith( context, + QMCKL_NOT_PROVIDED, + "qmckl_provide_ee_distance", + NULL); + } + + /* Check for nucleus data */ + if (!(ctx->nucleus.provided)) { + return qmckl_failwith( context, + QMCKL_NOT_PROVIDED, + "qmckl_provide_en_distance", + NULL); + } + + int32_t mask = 1 << 6; + + <> +} + #+end_src When the required information is completely entered, other data structures are