Qiming Sun

James has implemented the analytical Fourier transform for 2D Coulomb kernel. The implementation is here https://github.com/sunqm/pyscf/blob/master/pyscf/pbc/gto/cell.py#L816

PRB, 73, 205119 documented the 0D, 1D and 2D truncated Coulomb. I didn't carefully whether they are commonly used in other packages. I think James' implementation of 2D case is...

James referred to another paper, PRB, 87, 165122 in our code. Some equations were documented in the appendix of that paper. I didn't check how they were derived. This is...

When the subprocess gets reference counts problem, the exec part does not release memory. It's common that code has reference counting problem, like the code below does not remove the...

As a binary format, does big endian / little endian need to be considered?

I agree to @tovrstra. It seems hard to test and debug for the binary format. I think a readable text is definitely needed and the binary format can be an...

The warning message is removed in pyscf-1.6. The stable 1.6 release will be the end of 2018.

I like the design to compute orbitals and other quantities on the fly. At this stage, the overhead to recompute things is negligible. By the time when the interface was...

This feature is not in the near future plan

The -1 index will not lead to out of boundary. "wgap" points to the middle of the work buffer in all possible cases. I can change it in future release...