fcdmft.gw.mol.qsgw_exact module

class fcdmft.gw.mol.qsgw_exact.QSGWExact(mf, auxbasis=None)

Bases: GWAC

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([nw])	Calculate GW total energy using Galitskii-Migdal formula.
get_ef([mo_energy])	Get Fermi level.
get_frozen_mask()	Get boolean mask for the restricted reference orbitals.
get_sigma_exchange(mo_coeff)	Get exchange self-energy (EXX).
initialize_df([auxbasis])	Initialize density fitting.
kernel()	Do one-shot GW calculation using analytical continuation.
loop_ao2mo([mo_coeff, ijslice])	Transform density-fitting integral from AO to MO by block.
make_gf(omega[, eta])	Get qsGW Green's function.
make_rdm1([nw, ao_repr])	Get GW one-particle density matrix.
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

dump_flags(verbose=None)

energy_tot(nw=60)

Calculate GW total energy using Galitskii-Migdal formula. V. M. Galitskii and A. B. Migdal, Zh. E ksp. Teor. Fiz. 34, 139~1958! @Sov. Phys. JETP 139, 96 ~1958!# Working equation: equation A5 in Phys. Rev. B 88, 075105

Parameters:

nwint, optional

number for imaginary frequency grids for integration, by default 60

Returns:

e_totdouble

GW total energy

e_hfdouble

HF total energy

e_cdouble

GW correlation energy

kernel()

Do one-shot GW calculation using analytical continuation.

make_gf(omega, eta=0.0)

Get qsGW Green’s function.

Parameters:

omegacomplex 1d array

frequency grids

etadouble, optional

broadening parameter, by default 0

Returns:

gf: complex 3d array

qsGW Green’s function in mean-field MO space.

gf0complex 3d array

non-interacting Green’s function.

sigmacomplex 3d array

self-energy (including 1e correction) in mean-field MO space.

make_rdm1(nw=60, ao_repr=False)

Get GW one-particle density matrix. rdm1 = G(it=0) = int dw G(iw)

Parameters:

nwint, optional

number for imaginary frequency grids for integration, by default 60

ao_reprbool, optional

return density matrix in AO, by default False

Returns:

rdm1double ndarray

one-particle density matrix

fcdmft.gw.mol.qsgw_exact.kernel(gw)