Open bsonghao opened 2 years ago
8e00582861ff78be1d0d9dcb865f3c7804ef82ee implement the change of input
Primary result with the model parameters
V_ontop = 10 cm-1
V_couple = 10 cm-1
one electron Hamiltonian
[[-50. 0. 0. 0. 0. 0.]
[ 0. -30. 0. 0. 0. 0.]
[ 0. 0. -10. 0. 0. 0.]
[ 0. 0. 0. 10. 0. 0.]
[ 0. 0. 0. 0. 30. 0.]
[ 0. 0. 0. 0. 0. 50.]]
When turning off all constraint, the integration experience some numerical divergence issues.
4e766a50d6278580dcee7248357e0ad256f15899 implement calculation for heat capacity and chemical entropy
By turning off the 2-RDM constraint the heat capacity become a smooth curve over temperature
In both case (2-RDM on or off) chemical entropy converge to a negative value which is unphysical.
change the input of TFCC that could simulate the model magnetic Hamiltonian illustrated in the above diagram