More information in json file for ASE interface is needed

[1041176461]

Background

For ASE interface, information in json file is not enough.

Describe the solution you'd like

Velocity, energy eigenvalues (SCF and NSCF), occupations(SCF and NSCF), k-points, k-weights, dipole, atomic magnetic moment, MD informations (STRU, Temperature, Pressure, Energy, Potential, Kinetic), charge density are needed

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.

[WHUweiqingzhou]

@pxlxingliang, could you have a look?

[QuantumMisaka]

@pxlxingliang
Can we divide these above information by

• Molecular simulation part (T,P and etc)
• Atom properties (STRU, velocity, magnetic moments , etc)
• Electronic structure part (charge density, K-points)
  and format them in json file?

Also @1041176461 I think the different part of ASE-ABACUS interface needs different information, can we list and organize them systematically ?

[pxlxingliang]

Hi @QuantumMisaka
We will try to reduce the node level of abacus.json as much as possible, so that in python it will not be too complicated to get a value.
Our current design is to divide the contents into below parts:

• general_info: some global general setting in ABACUS calculation, which is not related to the real functions
• input: the readin informations from INPUT/STRU etc. (not supported now)
• init: some initial settings by ABACUS, like k-points/k-weights etc.
• output: some outputs in or after ABACUS calculation.
• final_structure: the information of final structure, and some post process results, like energy eigenvalues, etc.

For @1041176461 mentioned information, I plan to add:
Velocity in output
energy eigenvalues (SCF and NSCF), occupations(SCF and NSCF) in final_structure,
k-points, k-weights in init,
dipole, atomic magnetic moment MD informations (STRU, Temperature, Pressure, Energy, Potential, Kinetic) in output

For charge density, I don't think it should be stored in abaucs.json, which has been stored in SPIN${spin}_CHG.cube. While abacus.json can show the path of those cude files.

[QuantumMisaka]

@pxlxingliang Also the running*.log have no information of

• fixing information
• initial magnetic moment or calculated magnetic moment

which are always in STRU file, but ASE-ABACUS interfaces now cannot grab them from log file