Describe the bug
After the convergence of PBE loop, a PBE v_eff will be set by update_from_charge before changing XC type in exx_after_converge. As a result, an extra PBE v_eff will be added onto the total Hamiltonian of the 1st iter of EXX loop.
Usually the effect will be diluted during EXX convergence and not affect the final state. However, if the 1st iter converges at EXX loop, the eigenpairs (bands and electronic states) will be wrong.
For example, $H_2$ molecule with SZ NAO basis gives wrong HOMO energy -27.9 eV
H2-SZ-HF-bug.zip
spin=1 k-point=1/1 Cartesian=0.0000000 0.0000000 0.0000000 (911913 plane wave)
1 -27.92503457896792 2.000000000000000
2 2.599883474835861 0.000000000000000
The correct answer is
spin=1 k-point=1/1 Cartesian=0.0000000 0.0000000 0.0000000 (911913 plane wave)
1 -16.62573684410460 2.000000000000000
2 14.29465596318532 0.000000000000000
Expected behavior
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To Reproduce
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Environment
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Additional Context
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Task list for Issue attackers (only for developers)
Describe the bug
After the convergence of PBE loop, a PBE$H_2$ molecule with SZ NAO basis gives wrong HOMO energy -27.9 eV
v_effwill be set byupdate_from_chargebefore changing XC type inexx_after_converge. As a result, an extra PBEv_effwill be added onto the total Hamiltonian of the 1st iter of EXX loop.Usually the effect will be diluted during EXX convergence and not affect the final state. However, if the 1st iter converges at EXX loop, the eigenpairs (bands and electronic states) will be wrong.
For example,
H2-SZ-HF-bug.zip
The correct answer is
Expected behavior
/
To Reproduce
/
Environment
/
Additional Context
/
Task list for Issue attackers (only for developers)