deepmodeling
Add the valence electron configurations in the screen output
Background
By now the header of the output include the ELEMENT, ORBITALS and so on, which makes users need to calculate to find out the valence electron configurations by hands. Now it's like:
Use Systematically Improvable Atomic bases
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ELEMENT ORBITALS NBASE NATOM XC
Fe 4s2p2d1f-8au 27 1
One can notice that the warnning tells us the value of valence electrons which means the valence electron configurations are also can be extracted:
PAO radial cut off (Bohr) = 15
Read in pseudopotential file is /home/zhuxd/abacus/LZ/1.hse-AHC/Fe-hse/pporb-8au/Fe.upf
pseudopotential type = NC
exchange-correlation functional = PBE
nonlocal core correction = 1
valence electrons = 16
lmax = 2
number of zeta = 4
number of projectors = 6
L of projector = 0
L of projector = 0
L of projector = 1
L of projector = 1
L of projector = 2
L of projector = 2
initial pseudo atomic orbital number = 10
NLOCAL = 27
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Warning: the number of valence electrons in pseudopotential > 8 for Fe: [Ar] 3d6 4s2
Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient.
If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
So, for the easy use consideration, could you please take account of adding the valence electrons and the configuration to the screen output automatically like:
Use Systematically Improvable Atomic bases
---------------------------------------------------------
ELEMENT CONFIGURATIONS ORBITALS NBASE NATOM XC
Fe 3s23p63d64s2 4s2p2d1f-8au 27 1
Describe the solution you'd like
So, for the easy use consideration, could you please take account of adding the valence electrons and the configuration to the screen output automatically like:
Use Systematically Improvable Atomic bases
---------------------------------------------------------
ELEMENT CONFIGURATIONS ORBITALS NBASE NATOM XC
Fe 3s23p63d64s2 4s2p2d1f-8au 27 1
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.
Because the electronic configuration may vary from different PP files, it is challenging to implement this feature. We will consider that in future.