TREX/qmckl
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start with forces

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This commit is contained in:
Emiel Slootman 2024-12-11 09:37:10 +01:00
parent 1011c8c8bc
commit 2ca83584b4
2 changed files with 11 additions and 1 deletions
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3
org/qmckl_context.org
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@ -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;

9
org/qmckl_nucleus.org
View File

@ -520,7 +520,14 @@ qmckl_set_nucleus_coord(qmckl_context context,
{
int32_t mask = 1 << 2;
<<pre2>>
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;