fcdmft.gw.pbc.krevgw module#

Periodic spin-restricted eigenvalue self-consistent GW (evGW) based on the GW-AC (analytic continuation) scheme

Method:

  1. Chem. Theory Comput. 2016, 12, 6, 2528-2541

class fcdmft.gw.pbc.krevgw.KREVGW(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

kernel([orbs, kptlist])

Run evGW calculation.

make_gf(omega, eta)

Get dynamical Green's function and self-energy.

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_orbs()

Set .frozen attribute from frozen mask.

view(cls)

New view of object with the same attributes.

dump_flags
dump_flags()[source]#
kernel(orbs=None, kptlist=None)[source]#

Run evGW calculation.

Parameters:
orbslist, optional

orbital list to calculate self-energy, by default None

kptlistlist, optional

k-point list to calculate self-energy, by default None

fcdmft.gw.pbc.krevgw.kernel(gw)[source]#