EDIpack2 for inequivalent impurities

EDIpack2ineq is a complementary sub-library of EDIpack2, which extends its functionalities to systems with several independent impurities. These maye emerge from RealSpace-DMFT treatment of unit cells with different inequivalent atoms or large super-cells with broken translational symmetries (heterostructures, disordered systems, etc.).

As for its scope, the structure of this sub-library closely mimics that of EDIpack2 adding, where needed, new procedures adapted to the inequivalent impurities case. A standard fortran interface is then used to group all the procedures (from EDIpack2 and EDIpack2ineq) under the same name.

Library Frontend

The EDIPACK2INEQ module represents the main user interface (or Fortran API). This modules gives access to all the available procedures and variables as needed to solve quantum impurity problems.

Core Solver Routines

The module E2I_MAIN extends wrapping of the main algorithms into three functions, one for each step: initialization, solution and finalization.

General Environment

This part of the library includes a set of global variables and procedures for EDIpack2ineq. This includes:

E2I_VARS_GLOBAL: contains global shared variables storing site dependent quantities in the memory

Finally, E2I_AUX_FUNX defines procedures which are used throughout the code.

• Global Variables
• Auxiliary Functions

Quantum Impurity Bath

The module E2I_BATH contains some extensions to procedures enabling user side control of the bath setup and the implementation of conventional symmetry operations.

Input/Output

The module E2I_IO provides to extended input and output procedures returning observables or dynamical functions per inequivalent site.

Bath Optimization

The module E2I_BATH_FIT contains the extensions of the generic function ed_chi2_fitgf() to perform multiple independent minimizations for all inequivalent sites.