resolve the issue for abnormal occupation number

bsonghao / Thermal-Field

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

1 stars 0 forks source link

Open bsonghao opened 2 years ago

bsonghao commented 2 years ago

[x] Calculation 1-RDM and check if it is symmetric
[ ] do fewer time step integrations and print out all things (T amplitude, density matrix, chemical potential
[x] choose higher reference temperature

bsonghao commented 2 years ago

c402ad737c8b0f3dd8530ef49b465c5fdb1b2e33 implement the occupation number correction scheme proposed by Marcel

bsonghao commented 2 years ago