fcdmft.gw.mol.uevgw module#
Spin-restricted eigenvalue self-consistent GW based on the GW-AC (analytic continuation) scheme
- Method:
T. Zhu and G.K.-L. Chan, J. Chem. Theory. Comput. 17, 727-741 (2021) Compute self-energy on imaginary frequency with density fitting, then analytically continued to real frequency
- class fcdmft.gw.mol.uevgw.UEVGW(mf, frozen=None, auxbasis=None)[source]#
Bases:
UGWAC- Attributes:
- nmo
- nocc
Methods
__call__(*args, **kwargs)Update the attributes of the current object.
ao2mo([mo_coeff])Transform density-fitting integral from AO to MO.
apply(fn, *args, **kwargs)Apply the fn to rest arguments: return fn(*args, **kwargs). The return value of method set is the object itself. This allows a series of functions/methods to be executed in pipe.
check_sanity()Check input of class/object attributes, check whether a class method is overwritten.
copy()Returns a shallow copy
energy_tot()Compute GW total energy according to Galitskii-Migdal formula.
get_ef([mo_energy])Get Fermi level.
get_frozen_mask()Get boolean mask for the unrestricted reference orbitals.
get_sigma_exchange(mo_coeff)Get exchange self-energy (EXX).
initialize_df([auxbasis])Initialize density fitting.
kernel()Run a spin-unrestricted eigenvalue-self-consistent GW calculation.
loop_ao2mo([mo_coeff, spin, ijslicea, ijsliceb])Transform density-fitting integral from AO to MO by block.
make_gf(omega[, eta, mode])Get evGW Green's function by AC fitting.
make_rdm1([ao_repr, mode])Get GW density matrix from G(it=0).
post_kernel(envs)A hook to be run after the main body of the kernel function.
pre_kernel(envs)A hook to be run before the main body of kernel function is executed.
run(*args, **kwargs)Call the kernel function of current object.
set(*args, **kwargs)Update the attributes of the current object.
setup_evaluation_grid([fallback_freqs, ...])Set up self-energy grid, aka freqs2, aka gw.freqs.
view(cls)New view of object with the same attributes.
dump_flags
get_nmo
get_nocc