Describe Current Status and Possible Solution
Considering the numerical divergence phenomenon in the current calculation process of two-center integral, we suspect that this may be related to the accuracy and machine precision of the underlying mathematical functions involved. Therefore, we plan to conduct accuracy and machine precision tests on the following functions:
- Sphere Bessel Function of the First Kind
- Sphere harmonics
- Cubic Spline Interpolation
- Polynomial Interpolation
- Simpson Integral.
Accuracy tests will be done for 1. and 2., while machine precision tests will be done for 3., 4., and 5. The test platform includes GNU and Intel platforms with floating-point control options enabled or disabled.
Additional Context
No response