checklist from Marcel on HF code

bsonghao / Thermal-Field

thermal field coupled cluster method: A new method for finite temperature electronic structure

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Open bsonghao opened 2 years ago

bsonghao commented 2 years ago

[x] 1. reconstructing GS HF energy from h and V in physical canonical HF basis (MO basis). Also reconstruct the Fock matrix. Compare to PySCF
[ ] 2. use quasiparticle transform to map bare h and V to ancillary space. Calculate energy and Fock matrix using qp-picture
[ ] 3. Compare energies and Fock matrix from step 2 to qp-transforming physical Fock matrix from step 1

bsonghao commented 2 years ago

Meet difficult on task 2: don't know how to calculate density matrix in quasi-particle space