atom.emat.in

Introduction

The purpose of the atom.emat.in file is to supply the on-site impurity energy level $E_{\alpha\beta}$, which is in fact the CFS + SOC. It is a diagonal matrix in the natural basis. Only when ibasis = 2, the atom.emat.in file is used. See ibasis for more details.

Note

The so-called natural basis is the eigenstates of CFS + SOC matrix.
Only the diagonal elements of $E_{\alpha\beta}$ are included in the atom.emat.in file.

Format

The format of the atom.emat.in file is as follows:

column 1: orbital index $\alpha$, integer

column 2: orbital index $\beta$, integer

column 3: on-site impurity energy level $E_{\alpha,\beta}$, double precision

Note

In the atom.emat.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 the atom.emat.in file is as follows:

! open file atom.emat.in
open(mytmp, file='atom.emat.in', form='formatted', status='unknown')

! read the data file
do i=1,norbs
    read(mytmp,*) i1, i2, raux
    ! emat is actually real and diagonal in natural basis
    emat(i,i) = dcmplx(raux, zero)
enddo ! over i={1,norbs} loop

! close data file
close(mytmp)