TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-22 20:36:01 +01:00
Code Issues Projects Releases Wiki Activity

Provided function to check for MO basis. #32

Browse Source
This commit is contained in:
v1j4y 2021-09-27 18:30:59 +02:00
parent ff124cb62c
commit c1c5a4a8aa
1 changed files with 14 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

15
org/qmckl_mo.org
View File

@ -180,6 +180,19 @@ int64_t qmckl_get_mo_basis_mo_num (const qmckl_context context) {
return ctx->mo_basis.mo_num;
}
bool qmckl_mo_basis_provided(const qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return false;
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
return ctx->mo_basis.provided;
}
#+end_src
** Initialization functions
@ -768,7 +781,7 @@ for (int i=0; i<min_num; ++i) {
rc = qmckl_set_mo_basis_coefficient(context, &(mo_coefficient[0][0]));
assert (rc == QMCKL_SUCCESS);
assert(qmckl_ao_basis_provided(context));
assert(qmckl_mo_basis_provided(context));
//double mo_vgl[5][walk_num][elec_num][chbrclf_ao_num];
//rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0]));