fcdmft.gw.pbc.krqsgw module#
Periodic spin-restricted 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).
Lei and T. Zhu. J. Chem. Phys. 157, 214114 (2022)
- 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.krqsgw.KRQSGW(mf, frozen=None)[source]#
Bases:
KRGWAC- 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
- set_frozen_orbs()#
Set .frozen attribute from frozen mask.
- Parameters:
- gwKRGWAC
unrestricted GW object
- fcdmft.gw.pbc.krqsgw.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.