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Compiling the code with gfortran 9.2 gives allocation or deallocation problems
python test_0003_na2_nao.py
Job completed
/home/marc-pc/anaconda3/lib/python3.7/site-packages/numpy/matrixlib/defmatrix.py:71: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray.
return matrix(data, dtype=dtype, copy=False)
/home/marc-pc/anaconda3/lib/python3.7/site-packages/numba/typed/typeddict.py:4: DeprecationWarning: Using or importing the ABCs from 'collections' instead of from 'collections.abc' is deprecated, and in 3.8 it will stop working
from collections import MutableMapping
At line 119 of file /media/marc-pc/HDD1/programs/pyscf/pyscf/lib/nao/m_init_bpair_functs_vrtx.F90
Fortran runtime error: Attempting to allocate already allocated variable 'vmm'
At line 119 of file /media/marc-pc/HDD1/programs/pyscf/pyscf/lib/nao/m_init_bpair_functs_vrtx.F90At line 119 of file /media/marc-pc/HDD1/programs/pyscf/pyscf/lib/nao/m_init_bpair_functs_vrtx.F90At line 119 of file /media/marc-pc/HDD1/programs/pyscf/pyscf/lib/nao/m_init_bpair_functs_vrtx.F90
Fortran runtime error: Attempting to allocate already allocated variable 'vmm'
Fortran runtime error:
Attempting to allocate already allocated variable 'vmm'
Fortran runtime error: Attempting to allocate already allocated variable 'vmm'
At line 119 of file /media/marc-pc/HDD1/programs/pyscf/pyscf/lib/nao/m_init_bpair_functs_vrtx.F90
Fortran runtime error: Attempting to allocate already allocated variable 'vmm'
At line 119 of file /media/marc-pc/HDD1/programs/pyscf/pyscf/lib/nao/m_init_bpair_functs_vrtx.F90
Fortran runtime error: Segmentation fault (core dumped)
I suspec the issue to be related to opemmp, should be confirmed.
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