spherical basis set causes segmentation violation error?


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Hi Dongxia,

Hmmm. Did the error message at least change? In the test I did there was a fixed sized array the dimensions of which were exceeded. So I increased the size of the array and placed checks on the size that the program was trying to use.

If your calculation got into trouble in the same spot those changes should now be reflected in the output. Otherwise it is possible that your calculation got into trouble in a different location. So if the problem you are seeing is unchanged then please post your input file in full so I can make sure I am running exactly the same test case. That way I can fix the actual problem you are hitting.

Huub