Tutorial 4a_Grids for different molecular symmetries

[samusake]

Hi ya'll,

I am trying to modify tutorial 4a_Grids to have the molecular orbitals of my own DFT/SCF calculations on a cartesian grid. The program crashes if one adapts the tutorial to work with molecules of different symmetry groups.

Steps to reproduce: Change the symmetry group in the Tutorial file to c2 Fix Ca_np by defining it as Ca_np = np.array( wfn.Ca().to_array(dense=True)) (line 69 in the provided python file)

The crash seems to occur in line points_func.compute_points(i_block) (line 74 in the provided python file)

Python output:

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source             
libgdma.so         00007F50E02A30DC  for__signal_handl     Unknown  Unknown
libpthread-2.31.s  00007F50EF162420  Unknown               Unknown  Unknown
core.cpython-38-x  00007F50E2D38B01  Unknown               Unknown  Unknown
core.cpython-38-x  00007F50ECA0C8B6  Unknown               Unknown  Unknown
core.cpython-38-x  00007F50ECC00FB6  Unknown               Unknown  Unknown
core.cpython-38-x  00007F50ECC0115B  Unknown               Unknown  Unknown
core.cpython-38-x  00007F50EC846718  Unknown               Unknown  Unknown
python3.8          000055FBF388100E  Unknown               Unknown  Unknown
python3            000055FBF387613F  _PyObject_MakeTpC     Unknown  Unknown
python3.8          000055FBF38ABCA0  Unknown               Unknown  Unknown
python3            000055FBF3920923  _PyEval_EvalFrame     Unknown  Unknown
python3            000055FBF3911600  _PyEval_EvalCodeW     Unknown  Unknown
python3            000055FBF3912EB3  PyEval_EvalCode       Unknown  Unknown
python3.8          000055FBF3987622  Unknown               Unknown  Unknown
python3.8          000055FBF39981D2  Unknown               Unknown  Unknown
python3.8          000055FBF399B36B  Unknown               Unknown  Unknown
python3            000055FBF399B54F  PyRun_SimpleFileE     Unknown  Unknown
python3            000055FBF399BA29  Py_RunMain            Unknown  Unknown
python3            000055FBF399BC29  Py_BytesMain          Unknown  Unknown
libc-2.31.so       00007F50EEF80083  __libc_start_main     Unknown  Unknown
python3.8          000055FBF393EAD7  Unknown               Unknown  Unknown

c2_test_orb.py.txt

psi4.log

Do you know what causes this or how I could fix it? Thank you for creating such a great program!

Update: This is absolutely not urgent since the points_func.compute_points() function is working if I just calculate everything in C1 symmetry.