gftool.cpa¶
Coherent cluster approximation (CPA) to substitutional disorder.
For a high-level interface use solve_root
to solve the CPA problem for
arbitrary frequencies z.
Solutions for fixed occupation occ can be obtained on the imaginary axis only
using solve_fxdocc_root
.
Fixed occupation on the real axis is currently not support. We recommend
obtaining the chemical potential mu for the given occ using
solve_fxdocc_root
on the imaginary axis, and then run solve_root
with the
given mu on the real axis. In fact, we expect this to be more stable than
fixing the charge on the real axis directly.
API¶
Functions
gf_cmpt_z (z, self_cpa_z, e_onsite, …) |
Green’s function for the components embedded in self_cp_z. |
restrict_self_root_eq (self_cpa_z, *args, **kwds) |
Wrap self_root_eq to restrict the solutions to self_cpa_z.imag > 0. |
self_fxdpnt_eq (self_cpa_z, z, e_onsite, …) |
Fixed-point equation f(Σ)=Σ for CPA. |
self_root_eq (self_cpa_z, z, e_onsite, …) |
Root equation r(Σ)=0 for CPA. |
solve_fxdocc_root (iws, e_onsite, …[, …]) |
Determine the CPA self-energy by solving the root problem for fixed occ. |
solve_root (z, e_onsite, concentration, …) |
Determine the CPA self-energy by solving the root problem. |
Classes
RootFxdocc |
CPA solution for the self-energy root-equation for fixed occupation. |