tbtgfSileTBtrans

class sisl.io.tbtrans.tbtgfSileTBtrans(filename, mode='r', *args, **kwargs)

Surface Green function file containing, Hamiltonian, overlap matrix and self-energies

Do not mix read and write statements when using this code. Complete one or the other before doing the other thing. Fortran does not allow the same file opened twice, if this is needed you are recommended to make a symlink to the file and thus open two different files.

This small snippet reads/writes the GF file

>>> with sisl.io.tbtgfSileTBtrans('hello.GF') as f:
...    nspin, no, k, E = f.read_header()
...    for ispin, new_k, k, E in f:
...        if new_k:
...            H, S = f.read_hamiltonian()
...        SeHSE = f.read_self_energy()

To write a file do:

>>> with sisl.io.tbtgfSileTBtrans('hello.GF') as f:
...    f.write_header(sisl.MonkhorstPack(...), E)
...    for ispin, new_k, k, E in f:
...        if new_k:
...            f.write_hamiltonian(H, S)
...        f.write_self_energy(SeHSE)

Attributes

base_file	File of the current Sile
file	File of the current Sile

Methods

__init__(self, filename[, mode])	Initialize self.
dir_file(self[, filename])	File of the current Sile
disk_usage(self)	Calculate the estimated size of the resulting file
exist(self)	Query whether the file exists
read(self, \*args, \*\*kwargs)	Generic read method which should be overloaded in child-classes
read_hamiltonian(self)	Return current Hamiltonian and overlap matrix from the GF file
read_header(self)	Read the header of the file and open it for reading subsequently
read_self_energy(self)	Read the currently reached bulk self-energy
write(self, \*args, \*\*kwargs)	Generic write method which should be overloaded in child-classes
write_hamiltonian(self, H[, S])	Write the current energy, k-point and H and S to the file
write_header(self, bz, E[, mu, obj])	Write to the binary file the header of the file
write_self_energy(self, SE)	Write the current self energy, k-point and H and S to the file

property base_file

File of the current Sile

dir_file(self, filename=None)

File of the current Sile

disk_usage(self)

Calculate the estimated size of the resulting file

Returns

estimated disk-space used in GB

exist(self)

Query whether the file exists

property file

File of the current Sile

read(self, *args, **kwargs)

Generic read method which should be overloaded in child-classes

Parameters

kwargs :

keyword arguments will try and search for the attribute read_<> and call it with the remaining **kwargs as arguments.

read_hamiltonian(self)

Return current Hamiltonian and overlap matrix from the GF file

Returns

complex128Hamiltonian matrix

complex128Overlap matrix

read_header(self)

Read the header of the file and open it for reading subsequently

NOTES: this method may change in the future

Returns

nspinnumber of spin-components stored (1 or 2)

no_usize of the matrices returned

kk points in the GF file

Eenergy points in the GF file

read_self_energy(self)

Read the currently reached bulk self-energy

The returned self-energy is:

\[\boldsymbol \Sigma_{\mathrm{bulk}}(E) = \mathbf S E - \mathbf H - \boldsymbol \Sigma(E)\]

Returns

complex128Self-energy matrix

write(self, *args, **kwargs)

Generic write method which should be overloaded in child-classes

Parameters

**kwargs :

keyword arguments will try and search for the attribute write_ and call it with the remaining **kwargs as arguments.

write_hamiltonian(self, H, S=None)

Write the current energy, k-point and H and S to the file

Parameters

Hmatrix

a square matrix corresponding to the Hamiltonian

Smatrix, optional

a square matrix corresponding to the overlap, for efficiency reasons it may be advantageous to specify this argument for orthogonal cells.

write_header(self, bz, E, mu=0.0, obj=None)

Write to the binary file the header of the file

Parameters

bzBrillouinZone

contains the k-points, the weights and possibly the parent Hamiltonian (if obj is None)s

Earray_like of cmplx or float

the energy points. If obj is an instance of SelfEnergy where an associated eta is defined then E may be float, otherwise it has to be a complex array.

mufloat, optional

chemical potential in the file

obj…, optional

an object that contains the Hamiltonian definitions, defaults to bz.parent

write_self_energy(self, SE)

Write the current self energy, k-point and H and S to the file

The self-energy must correspond to the bulk self-energy

\[\boldsymbol \Sigma_{\mathrm{bulk}}(E) = \mathbf S E - \mathbf H - \boldsymbol \Sigma(E)\]

Parameters

SEmatrix

a square matrix corresponding to the self-energy (Green function)