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Handle output of ao_basis_type as a string

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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
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1
python/src/qmckl.i
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@ -29,6 +29,7 @@
%cstring_bounded_output(char* function_name, 1024); %cstring_bounded_output(char* function_name, 1024);
%cstring_bounded_output(char* message, 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. /* 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) 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) 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 size_max = 5*walk_num*elec_num*mo_num
mo_vgl = pq.get_mo_basis_mo_vgl(ctx, size_max) mo_vgl = pq.get_mo_basis_mo_vgl(ctx, size_max)