check the implementation of N-representability constraint

bsonghao / Thermal-Field

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

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check the implementation of N-representability constraint #12

Open bsonghao opened 2 years ago

bsonghao commented 2 years ago

[x] fix bug on direct two body cumulant
[x] fix bug on exchange two body cumulant
[ ] check the implement of the bounds on both constraint
[ ] make tables of two body cumulant and physical boundary with a temperature grid

bsonghao commented 2 years ago

dbc594ef9e076fbde9e089b258b98cfe269ca0dd fix the bug on direct two body cumulant

After fixing this bug P, Q, G condition all satisfied. the GS energy converge to -100.273 Hartree which is still lower than the CCSD GS energy (-100.101 Hartree)

bsonghao commented 2 years ago

After the fixing the bug of the direct cumulant, the bug on exchange cumulant constraint fixes itself.

P, Q, G condition obeys. The GS energy converge to -100.260 Hartree, compare to the case that has constraint on direct two body cumulant only (-100.273 Hartree) this is slight improvement and closer to the CCSD GS energy (-100.101 Hartree)