When there are multiple sets of erfc_alpha/omega, only the last one would be accepted.

[Flying-dragon-boxing]

Describe the Code Quality Issue

When multiple sets of erfc_alpha/omega are set, according to the code logic, only the last one would be accepted. Everytime the list is re-inited.

source/source_io/module_parameter/input_conv.cpp:404-415

            assert(erfc_alpha.size() == PARAM.inp.exx_erfc_omega.size());
            if(PARAM.inp.basis_type == "lcao")
            {
                GlobalC::exx_info.info_global.coulomb_param[Conv_Coulomb_Pot_K::Coulomb_Type::Erfc].resize(erfc_alpha.size());
                for(std::size_t i=0; i<erfc_alpha.size(); ++i)
                {
                    GlobalC::exx_info.info_global.coulomb_param[Conv_Coulomb_Pot_K::Coulomb_Type::Erfc] = {{
                        {"alpha", ModuleBase::GlobalFunc::TO_STRING(erfc_alpha[i])},
                        {"omega", ModuleBase::GlobalFunc::TO_STRING(PARAM.inp.exx_erfc_omega[i])},
                        {"singularity_correction", PARAM.inp.exx_singularity_correction} }};
                }
            }

Besides, the EXX PW is not properly dealt with.

Additional Context

No response

Task list for Issue attackers (only for developers)

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• Investigate the issue and determine the root cause.
• Research best practices and potential solutions for the identified issue.
• Refactor the code to improve code quality, following the suggested solution.
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• Test the refactored code to ensure it functions as expected.
• Update any relevant documentation, if necessary.
• Submit a pull request with the refactored code and a description of the changes made.

[AroundPeking]

Thank you for the detailed question!

Regarding the support for multiple sets of erfc_alpha and omega parameters, this is an intentional design aspect of the current framework.

Current Implementation Status:
At the framework level, the interface for supporting multiple sets has been reserved, and EXX module implementation has also been completed to support for multiple sets of these parameters However, the LibXC module implementation has not yet been extended to support multiple sets of these parameters. Therefore, during runtime, if multiple sets are configured, only the last configured set will be effective.

This is currently the expected behavior Recommendation:
No modification is needed at this time because:
For regular use cases with a single set of parameters, the current implementation is correct and stable
If multiple sets are needed in the future (e.g., for specific computational scenarios), the LibXC module can be extended accordingly Future Plans:
The multi-set parameter support may be utilized in the future when needed, at which point the LibXC module extension will be developed.

[Flying-dragon-boxing]

Thank you for the detailed question!

Regarding the support for multiple sets of erfc_alpha and omega parameters, this is an intentional design aspect of the current framework.

Current Implementation Status: At the framework level, the interface for supporting multiple sets has been reserved, and EXX module implementation has also been completed to support for multiple sets of these parameters However, the LibXC module implementation has not yet been extended to support multiple sets of these parameters. Therefore, during runtime, if multiple sets are configured, only the last configured set will be effective.

This is currently the expected behavior Recommendation: No modification is needed at this time because: For regular use cases with a single set of parameters, the current implementation is correct and stable If multiple sets are needed in the future (e.g., for specific computational scenarios), the LibXC module can be extended accordingly Future Plans: The multi-set parameter support may be utilized in the future when needed, at which point the LibXC module extension will be developed.

got it, thank you for your detailed explanation