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Test 5 in AO

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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
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2
org/qmckl_ao.org
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@ -6612,7 +6612,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
/* --- */
switch (8) {
switch (5) {
case(8):
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
trexio_t* qmckl_trexio_open_X(const char* file_name, qmckl_exit_code* rc)
{
*rc = QMCKL_SUCCESS;
,*rc = QMCKL_SUCCESS;
trexio_t* file = NULL;
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);
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;
}
#endif