fcdmft.gw.mol.scgw module

fcdmft.gw.mol.scgw.FT_test_bosonic(gw, m_w, message)

Test accuracy of Fourier transform for Bosonic functions. Grids need to be in the last dimension. See equation 4 and 6 in 10.1103/PhysRevB.94.165109. Typical error magnitudes: 1 cycle ~ 1.0e-6 5 cycles ~ 1.0e-5 10 cycles ~ 1.0e-3

Parameters:

gwSCGW

gw object

m_wdouble 3d array

Bosonic function on positive imaginary frequency

messagestr

message to print

Returns:

first_cycle_errordouble

error in first Fourier transform cycle

fcdmft.gw.mol.scgw.FT_test_fermionic(gw, m_w, message)

Test accuracy of Fourier transform for Fermionic functions. Grids need to be in the last dimension. Frequency to time: equation 13 and 14 in 10.1103/PhysRevB.98.155143. Time to frequency: equation 67-71 in 10.1103/PhysRevB.94.165109. Typical error magnitudes: 1 cycle ~ 1.0e-6 5 cycles ~ 1.0e-4 10 cycles ~ 1.0e-1

Parameters:

gwSCGW

gw object

m_wcomplex 3d array

Fermionic function on positive imaginary frequency

messagestr

message to print

Returns:

first_cycle_errordouble

error in first Fourier transform cycle

class fcdmft.gw.mol.scgw.SCGW(mf, auxbasis=None)

Bases: GWSpaceTime

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()	A wrapper to get GW total energy calculated in kernel.
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([mo_energy, mo_coeff, Lpq_ao])	Do a fully self-consistent GW calculation.
loop_ao2mo([mo_coeff, ijslice])	Transform density-fitting integral from AO to MO by block.
make_gf(omega[, eta, mode])	Get G0W0 Green's function by AC fitting.
make_rdm1([ao_repr])	A wrapper to get GW density matrix calculated in kernel.
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.
shift_sigma(w[, E_min_scale, E_max_scale])	NOTE: experimental function.
view(cls)	New view of object with the same attributes.

dump_flags
get_nmo
get_nocc

dump_flags(verbose=None)

energy_tot()

A wrapper to get GW total energy calculated in kernel.

Returns:

e_totdouble

GW total energy

e_hfdouble

HF total energy

e_cdouble

GW correlation energy

kernel(mo_energy=None, mo_coeff=None, Lpq_ao=None)

Do a fully self-consistent GW calculation. Minimax grids were taken from CP2K, see Refs.[1,2] Fourier transform see Refs.[1,3] scGW workflow see Ref.[4]

Reference [1] 10.1103/PhysRevB.101.205145 [2] 10.1103/PhysRevB.109.245101 [3] 10.1103/PhysRevB.94.165109 [4] 10.1103/PhysRevB.98.155143

Parameters:

mo_energydouble 1d array, optional

orbital energy, by default None

mo_coeffdouble 2d array, optional

coefficient from AO to MO, by default None

Lpq_aodouble 3d array, optional

3-center density-fitting matrix in AO space, by default None

make_rdm1(ao_repr=False)

A wrapper to get GW density matrix calculated in kernel.

Parameters:

ao_reprbool, optional

return density matrix in AO, by default False

Returns:

rdm1double 2d array

one-particle density matrix

fcdmft.gw.mol.scgw.kernel(gw, Lpq_ao=None)

run full self-consistent GW calculation.

Args:

gw (fcdmft.gw.mol.scgw.scGW): scGW object