Describe the Code Quality Issue
Currently strategy of generating numerical orbitals will call ABACUS to generate IDENTICAL PW wavefunction several times even all parameters are identical except bessel_nao_rcut. It is possible to support multiple values for this keyword, so that output different Q and S matrices after only one PW scf run.
Additional Context
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Task list for Issue attackers (only for developers)
Describe the Code Quality Issue
Currently strategy of generating numerical orbitals will call ABACUS to generate IDENTICAL PW wavefunction several times even all parameters are identical except
bessel_nao_rcut. It is possible to support multiple values for this keyword, so that output different Q and S matrices after only one PW scf run.Additional Context
No response
Task list for Issue attackers (only for developers)