mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 03:23:29 +01:00
27 lines
757 B
INI
27 lines
757 B
INI
|
[data_energy_var]
|
||
|
|
type: double precision
|
||
|
|
doc: Variational energy computed with the wave function
|
||
|
|
interface: ezfio, provider
|
||
|
|
size: (determinants.n_states)
|
||
|
|
|
||
|
|
[data_energy_proj]
|
||
|
|
type: double precision
|
||
|
|
doc: Projected energy computed with the wave function
|
||
|
|
interface: ezfio, provider
|
||
|
|
size: (determinants.n_states)
|
||
|
|
|
||
|
|
[data_one_e_dm_alpha_mo]
|
||
|
|
interface: ezfio, provider
|
||
|
|
doc: Alpha one body density matrix on the |MO| basis computed with the wave function
|
||
|
|
type: double precision
|
||
|
|
size: (mo_basis.mo_num,mo_basis.mo_num,determinants.n_states)
|
||
|
|
|
||
|
|
|
||
|
|
[data_one_e_dm_beta_mo]
|
||
|
|
interface: ezfio, provider
|
||
|
|
doc: Beta one body density matrix on the |MO| basis computed with the wave function
|
||
|
|
type: double precision
|
||
|
|
size: (mo_basis.mo_num,mo_basis.mo_num,determinants.n_states)
|
||
|
|
|
||
|
|
|