TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-07-18 08:53:47 +02:00
Code Issues Projects Releases Wiki Activity

removed pointer for type variable. #41

Browse Source
This commit is contained in:
v1j4y 2021-10-06 16:49:21 +02:00
parent e8be52e59b
commit 5a280e877f
3 changed files with 14 additions and 14 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
org/qmckl_determinant.org
View File

@ -275,7 +275,7 @@ int64_t* qmckl_get_determinant_mo_index_list (const qmckl_context context) {
called. called.
#+begin_src c :comments org :tangle (eval h_func) #+begin_src c :comments org :tangle (eval h_func)
qmckl_exit_code qmckl_set_determinant_type (const qmckl_context context, const char *t); qmckl_exit_code qmckl_set_determinant_type (const qmckl_context context, const char t);
qmckl_exit_code qmckl_set_determinant_walk_num (const qmckl_context context, const int64_t walk_num); qmckl_exit_code qmckl_set_determinant_walk_num (const qmckl_context context, const int64_t walk_num);
qmckl_exit_code qmckl_set_determinant_det_num (const qmckl_context context, const int64_t det_num); qmckl_exit_code qmckl_set_determinant_det_num (const qmckl_context context, const int64_t det_num);
qmckl_exit_code qmckl_set_determinant_fermi_num (const qmckl_context context, const int64_t fermi_num); qmckl_exit_code qmckl_set_determinant_fermi_num (const qmckl_context context, const int64_t fermi_num);
@ -414,7 +414,6 @@ qmckl_exit_code qmckl_finalize_determinant(qmckl_context context) {
#+end_src #+end_src
** Fortran Interfaces ** Fortran Interfaces
** Test ** Test
* Computation * Computation
** Determinant matrix ** Determinant matrix

8
org/qmckl_mo.org
View File

@ -78,10 +78,10 @@ int main() {
The following arrays are stored in the context: The following arrays are stored in the context:
|---------------------+--------------------+--------------------------------------------------------------| |---------------+--------------------+------------------------------------|
| ~type~ | | Gaussian (~'G'~) or Slater (~'S'~) | | ~type~ | | Gaussian (~'G'~) or Slater (~'S'~) |
| ~mo_num~ | | Number of MOs | | ~mo_num~ | | Number of MOs |
| ~coefficient~ | ~[mo_num, ao_num]~ | Orbital coefficients | | ~coefficient~ | ~[mo_num, ao_num]~ | Orbital coefficients |
Computed data: Computed data:

17
org/table_of_contents
View File

@ -1,15 +1,16 @@
qmckl.org qmckl.org
qmckl_error.org qmckl_ao.org
qmckl_blas.org
qmckl_context.org qmckl_context.org
qmckl_determinant.org
qmckl_distance.org
qmckl_electron.org
qmckl_error.org
qmckl_jastrow.org
qmckl_memory.org qmckl_memory.org
qmckl_mo.org
qmckl_numprec.org qmckl_numprec.org
qmckl_nucleus.org qmckl_nucleus.org
qmckl_electron.org
qmckl_ao.org
qmckl_mo.org
qmckl_jastrow.org
qmckl_sherman_morrison_woodbury.org qmckl_sherman_morrison_woodbury.org
qmckl_distance.org
qmckl_utils.org
qmckl_blas.org
qmckl_tests.org qmckl_tests.org
qmckl_utils.org