diff --git a/org/qmckl_context.org b/org/qmckl_context.org index 6eea0b1..b1a54e3 100644 --- a/org/qmckl_context.org +++ b/org/qmckl_context.org @@ -35,6 +35,7 @@ int main() { #include "qmckl_mo_private_type.h" #include "qmckl_jastrow_champ_private_type.h" #include "qmckl_jastrow_champ_single_private_type.h" +#include "qmckl_forces_private_type.h" #include "qmckl_determinant_private_type.h" #include "qmckl_local_energy_private_type.h" #include "qmckl_point_private_func.h" @@ -44,6 +45,7 @@ int main() { #include "qmckl_mo_private_func.h" #include "qmckl_jastrow_champ_private_func.h" #include "qmckl_jastrow_champ_single_private_func.h" +#include "qmckl_forces_private_func.h" #include "qmckl_determinant_private_func.h" #include "qmckl_local_energy_private_func.h" #+end_src @@ -139,6 +141,7 @@ typedef struct qmckl_context_struct { qmckl_ao_basis_struct ao_basis; qmckl_mo_basis_struct mo_basis; qmckl_jastrow_champ_struct jastrow_champ; + qmckl_forces_struct forces; qmckl_determinant_struct det; qmckl_local_energy_struct local_energy; diff --git a/org/qmckl_nucleus.org b/org/qmckl_nucleus.org index 27e3a8b..d4618b8 100644 --- a/org/qmckl_nucleus.org +++ b/org/qmckl_nucleus.org @@ -520,7 +520,14 @@ qmckl_set_nucleus_coord(qmckl_context context, { int32_t mask = 1 << 2; - <> + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return qmckl_failwith( context, + QMCKL_NULL_CONTEXT, + "qmckl_set_nucleus_*", + NULL); + } + + qmckl_context_struct* const ctx = (qmckl_context_struct*) context; qmckl_exit_code rc;