fcdmft.gw.pbc.kuqsgw module#
Periodic spin-unrestricted Quasiparticle 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. Gaussian density fitting must be used (FFTDF and MDF are not supported).
- Other useful references:
Phys. Rev. B 76, 165106 (2007) Front. Chem. 9:736591 (2021) J. Chem. Theory. Comput. 12, 2528-2541 (2016)
- class fcdmft.gw.pbc.kuqsgw.KUQSGW(mf, frozen=None)[source]#
Bases:
KRQSGW- Attributes:
- nmo
- nocc
Methods
__call__(*args, **kwargs)Update the attributes of the current object.
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
dump_chk()Dump qsGW check files to disk.
kernel()Run qsGW calculation.
make_gf(omega, eta)Get qsGW Green's function.
make_rdm1([ao_repr])Get GW density matrix from Green's function 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.
Set .frozen attribute from frozen mask.
view(cls)New view of object with the same attributes.
dump_flags
- make_gf(omega, eta)#
Get qsGW Green’s function. G = G0 + G0 (sigma - vc) G, where G0 is non-interacting Green’s function evaluated at quasiparticle energy, vc is the static correlation self-energy. TODO: this definition might be incorrect, because it doesn’t consider the change in hcore and J.
- make_rdm1(ao_repr=False)#
Get GW density matrix from Green’s function G(it=0). G is from Dyson equation G = G0 + G0 Sigma G
- property nmo#
- property nocc#
- set_frozen_orbs()#
Set .frozen attribute from frozen mask.
- Parameters:
- gwKUGWAC
unrestricted GW object
- fcdmft.gw.pbc.kuqsgw.make_gf(gw, omega, eta)[source]#
Get qsGW Green’s function. G = G0 + G0 (sigma - vc) G, where G0 is non-interacting Green’s function evaluated at quasiparticle energy, vc is the static correlation self-energy. TODO: this definition might be incorrect, because it doesn’t consider the change in hcore and J.