fcdmft.rpa.pbc.urpa module#
Periodic spin-unrestricted random phase approximation (direct RPA/dRPA in chemistry) with N^4 scaling (Gamma only)
- Method:
Main routines are based on GW-AC method described in: T. Zhu and G.K.-L. Chan, J. Chem. Theory. Comput. 17, 727-741 (2021) X. Ren et al., New J. Phys. 14, 053020 (2012)
- class fcdmft.rpa.pbc.urpa.URPA(mf, frozen=None, auxbasis=None)[source]#
Bases:
URPA- 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.
as_scanner()Generating a scanner/solver for RPA PES.
check_sanity()Check input of class/object attributes, check whether a class method is overwritten.
copy()Returns a shallow copy
get_ehf()Get Hartree-Fock energy.
get_frozen_mask()Get boolean mask for the unrestricted reference orbitals.
get_grids([alg, nw, mo_energy])Generate grids for integration.
initialize_df([auxbasis])Initialize density fitting.
kernel([mo_energy, mo_coeff, Lpq, nw])RPA correlation and total energy
loop_ao2mo([mo_coeff, ijslice])Transform density-fitting integral from AO to MO by block.
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.
view(cls)New view of object with the same attributes.
dump_flags
get_nmo
get_nocc