Can ABACUS support ELF output?

1041176461 commented 11 months ago

Background

Electron localization functions (ELF) can be understood as a measure of the effect of the Pauli repulsion and used to do chemical bond analysis. ELF has values between 0 and 1, where 1 corresponds to perfect localization.

Describe the solution you'd like

Only the charge density, density gradient and kinetic energy density are needed. The output file format is cube.

Ref1: https://www.nature.com/articles/371683a0.pdf Ref2: https://www.lct.jussieu.fr/pagesperso/contrera/zcam2021/Chembondlab-ZCAM2021.pdf

Task list only for developers

[ ] Notice possible changes of behavior
[ ] Explain the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi

Notice Possible Changes of Behavior (Reminder only for developers)

No response

Notice any changes of core modules (Reminder only for developers)

No response

Notice Possible Changes of Core Modules (Reminder only for developers)

No response

Additional Context

No response

Task list for Issue attackers (only for developers)

[ ] Review and understand the proposed feature and its importance.
[ ] Research on the existing solutions and relevant research articles/resources.
[ ] Discuss with the team to evaluate the feasibility of implementing the feature.
[ ] Create a design document outlining the proposed solution and implementation details.
[ ] Get feedback from the team on the design document.
[ ] Develop the feature following the agreed design.
[ ] Write unit tests and integration tests for the feature.
[ ] Update the documentation to include the new feature.
[ ] Perform code review and address any issues.
[ ] Merge the feature into the main branch.
[ ] Monitor for any issues or bugs reported by users after the feature is released.
[ ] Address any issues or bugs reported by users and continuously improve the feature.

QuantumMisaka commented 11 months ago

In my recollection ,ELF can be calculated by Multifwfn? @kirk0830 So this is a request for ABACUS-Multiwfn interface

kirk0830 commented 6 months ago

In my recollection ,ELF can be calculated by Multifwfn? @kirk0830 So this is a request for ABACUS-Multiwfn interface

@QuantumMisaka Multiwfn needs MOLDEN file format, while the transformation from numerical atomic orbital or PW to GTO seems not ready for ABACUS, but I indeed have plan to do that.

Satinelamp commented 3 months ago

any updates? I'd like to output ELF at each step during AIMD

deepmodeling / abacus-develop