TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-31 16:46:03 +01:00
Code Issues Projects Releases Wiki Activity

Handle output of ao_basis_type as a string

Browse Source
This commit is contained in:
q-posev 2022-05-05 10:04:46 +02:00
parent 6b81f7965c
commit fb43088c52
2 changed files with 4 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
python/src/qmckl.i
View File

@ -29,6 +29,7 @@
%cstring_bounded_output(char* function_name, 1024);
%cstring_bounded_output(char* message, 1024);
%cstring_bounded_output(char* const basis_type, 2);
/* This block is needed make SWIG convert NumPy arrays to/from from the C pointer and size_max argument.
NOTE: `numpy.i` interface file is not part of SWIG but it is included in the numpy distribution (under numpy/tools/swig/numpy.i)

3
python/test/test_api.py
View File

@ -35,6 +35,9 @@ assert mo_num == 404
pq.set_electron_coord(ctx, 'T', coord)
ao_type = pq.get_ao_basis_type(ctx)
assert 'G' in ao_type
size_max = 5*walk_num*elec_num*mo_num
mo_vgl = pq.get_mo_basis_mo_vgl(ctx, size_max)