triqs_dft_tools.block_structure.BlockStructure
 class triqs_dft_tools.block_structure.BlockStructure(gf_struct_sumk=None, gf_struct_solver=None, solver_to_sumk=None, sumk_to_solver=None, solver_to_sumk_block=None, deg_shells=None, corr_to_inequiv=None, transformation=None)[source]
Contains information about the Green function structure.
This class contains information about the structure of the solver and sumk Green functions and the mapping between them.
Do not write the individual elements of this class to a HDF file, as they belong together and changing one without the other can result in unexpected results. Always write the BlockStructure object as a whole.
 Parameters:
gf_struct_sumk : list of list of tuple
gf_struct_sumk[ish][idx] = (block_name, dimension of block)
for correlated shell ish; idx is just a counter in the list
gf_struct_solver : list of dict
gf_struct_solver[ish][block] = dimension of that block
for inequivalent correlated shell ish
solver_to_sumk : list of dict
solver_to_sumk[ish][(from_block,from_idx)] = (to_block,to_idx)
maps from the solver block and index to the sumk block and index for inequivalent correlated shell ish
sumk_to_solver : list of dict
sumk_to_solver[ish][(from_block,from_idx)] = (to_block,to_idx)
maps from the sumk block and index to the solver block and index for inequivalent correlated shell ish
solver_to_sumk_block : list of dict
solver_to_sumk_block[ish][from_block] = to_block
maps from the solver block to the sumk block for inequivalent correlated shell ish
deg_shells : list of lists of lists OR list of lists of dicts
In the simple format,
deg_shells[ish][grp]
is a list of block names;ish
is the index of the inequivalent correlated shell,grp
is the index of the group of symmetryrelated blocks. When the name of two blocks is in the same group, that means that these two blocks are the same by symmetry.In the more general format,
deg_shells[ish][grp]
is a dictionary whose keys are the block names that are part of the group. The values of the dict for each key are tuples(v, conj)
, wherev
is a transformation matrix with the same matrix dimensions as the block andconj
is a bool (whether or not to conjugate). Two blocks withv_1, conj_1
andv_2, conj_2
being in the same symmetry group means that\[C_1(v_1^\dagger G_1 v_1) = C_2(v_2^\dagger G_2 v_2),\]where the \(G_i\) are the Green’s functions of the block, and the functions \(C_i\) conjugate their argument if the bool
conj_i
isTrue
.corr_to_inequiv : list
a list where, for each correlated shell, the index of the corresponding inequivalent correlated shell is given
transformation : list of numpy.array or list of dict
a list with entries for each
ish
giving transformation matrices that are used on the Green’s function insumk
space before converting to thesolver
space Up to the change in block structure,\[G_{solver} = T G_{sumk} T^\dagger\]if \(T\) is the
transformation
of that particular shell.Note that for each shell this can either be a numpy array which applies to all blocks or a dict with a transformation matrix for each block.
Methods



Adapts the deg_shells to a new gf_struct Internally called when using pick_gf_struct and map_gf_struct 
Create a structure for a GF with zero offdiagonal elements. 


check whether the Green's function G has the right structure 

check whether the matrix G has the right structure 

Convert BlockGf from its structure to this structure. 

Convert matrix from its structure to this structure. 

Converts a secondquantization operator from sumk structure 



Create a zero BlockGf having the correct structure. 

Create a zero matrix having the correct structure. 

Construct structure that maps to itself. 

Map the Green function structure from one struct to another. 

Pick selected orbitals within blocks. 

Pick selected orbitals within blocks. 
Attributes
Return the effective transformation matrix 

Return the effective transformation matrix 

The structure of the solver Green's function 

The structure of the solver Green's function 

The structure of the sumk Green's function 

The structure of the sumk Green's function 

A list mapping an inequivalent correlated shell to a correlated shell 
