Search found 3 matches

by jvtrudel
20 Mar 2015, 15:00
Forum: Feature suggestions
Topic: Interoperability: API/library model for integrals using HDF5
Replies: 4
Views: 9037

Re: Interoperability: API/library model for integrals using

It's great to ear about these forthcoming projects. I'll follow these developments.

Gen1int seems great indeed, but I also need 2 electron integrals...
by jvtrudel
20 Mar 2015, 13:01
Forum: Running Dalton
Topic: Two electron integral in MCSCF calculations
Replies: 3
Views: 4956

Re: Two electron integral in MCSCF calculations

Two electron integrals may be exported as binaries in a file named AOTWOINT. How to read this file, how to specify their "type" (AO, MO, symmetry adapted, natural orbitals, etc.) and how to assign the correct labeling of indices is not clear for me. If anyone have an answer to these questions, I am ...
by jvtrudel
20 Mar 2015, 12:49
Forum: Feature suggestions
Topic: Interoperability: API/library model for integrals using HDF5
Replies: 4
Views: 9037

Interoperability: API/library model for integrals using HDF5

Could it be possible to document your Hermite module and its interfaces. It could be useful to allow users to use the low level routine of integrals in their own code like it is possible to do with BLAS and LAPACK. Also, it would be nice to implement exportation of integrals (and other data) in HDF5...