BigDFT

one & two electron integrals

Asked by Alice Hu

Dear Developers,

Is there an efficient way to compute the second quantization parameters hpq (one-electron integral) and hpqrs (two-electron integral) from BigDFT? The one-electron integral hpq is defined as <p|h|q>, where p and q are wavefunction psi_p and psi_q; h describes the one-electron operators, such as kinetic energy and potential energy. And two-electron integral hpqrs is defined as <pq|(1/r12)|rs>. Can we directly obtain these values by slightly modifying BigDFT code? Or use the standard output files from BigDFT (wavelet coefficient) to calculate them?

Thank you,
Alice

Question information

Language:
English Edit question
Status:
Answered
For:
BigDFT Edit question
Assignee:
No assignee Edit question
Last query:
Last reply:
Revision history for this message
Launchpad Janitor (janitor) said : 		#1

This question was expired because it remained in the 'Open' state without activity for the last 15 days.

Revision history for this message
Thierry Deutsch (thierry-deutsch) said : 		#2

BigDFT calculates the hamiltonian in the subspace of the orbitals.
There is no two-electron integral calculated at the present implementation but any help is welcome.
Regards, Thierry

Can you help with this problem?

Provide an answer of your own, or ask Alice Hu for more information if necessary.

To post a message you must log in.