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

Test 5 in AO

Browse Source
This commit is contained in:
Anthony Scemama 2022-10-11 09:49:34 +02:00
parent f15463b7aa
commit 4dd397f630
2 changed files with 9 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
org/qmckl_ao.org
View File

@ -6612,7 +6612,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
/* --- */ /* --- */
switch (8) { switch (5) {
case(8): case(8):
for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) { for (int i=0 ; i<nucleus_shell_num[inucl] ; ++i) {

10
org/qmckl_trexio.org
View File

@ -85,7 +85,7 @@ int main() {
#ifdef HAVE_TREXIO #ifdef HAVE_TREXIO
trexio_t* qmckl_trexio_open_X(const char* file_name, qmckl_exit_code* rc) trexio_t* qmckl_trexio_open_X(const char* file_name, qmckl_exit_code* rc)
{ {
*rc = QMCKL_SUCCESS; ,*rc = QMCKL_SUCCESS;
trexio_t* file = NULL; trexio_t* file = NULL;
file = trexio_open(file_name, 'r', TREXIO_TEXT, rc); file = trexio_open(file_name, 'r', TREXIO_TEXT, rc);
@ -94,7 +94,13 @@ trexio_t* qmckl_trexio_open_X(const char* file_name, qmckl_exit_code* rc)
file = trexio_open(file_name, 'r', TREXIO_HDF5, rc); file = trexio_open(file_name, 'r', TREXIO_HDF5, rc);
if (file != NULL) return file; if (file != NULL) return file;
*rc = QMCKL_FAILURE; ,*rc = failwith QMCKL_FAILURE;
/* TODO
return qmckl_failwith( context,
QMCKL_FAILURE,
"trexio_read_electron_up_num",
trexio_string_of_error(rcio));
*/
return NULL; return NULL;
} }
#endif #endif