solver.eimp.in

Introduction

The solver.eimp.in file is used to define impurity level matrix $E_{\alpha\beta}$ and symmetry matrix symm($\alpha$,$\beta$). Unfortunately, now only the diagonal elements of the two matrices are supported.

If the orbitals are degenerated, the impurity levels should be a constant and can be absorbed into the chemical potential $\mu$. If the isbnd parameter is set to 2, the orbital-resolved observables are then symmetrized according the symmetry matrix. See isbnd for more details.

Format

The format of the solver.eimp.in file is as follows:

column 1: orbital index, $\alpha$, integer

column 2: diagonal element of the impurity level, $E_{\alpha\alpha}$, double precision

column 3: symmetry vector, symm($\alpha$), integer

Tip

In the solver.eimp.in file, we adopt the following orbital sequence: $1\uparrow$, $2\uparrow$, $3\uparrow$, $\cdots$, $1\downarrow$, $2\downarrow$, $3\downarrow$, $\cdots$ In other words, the spin up part is always before the spin down part.

Code

The corresponding Fortran code block for the reading of solver.eimp.in file is as follows:

open(mytmp, file='solver.eimp.in', form='formatted', status='unknown')
do i=1,norbs
    read(mytmp,*) k, eimp(i), symm(i)
enddo ! over i={1,norbs} loop
close(mytmp)

Usually, you have to edit the solver.eimp.in file by yourself.