atom.emat.dat

Introduction

The atom.emat.dat file contains the on-site impurity level energy on natural basis.

Format

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

column 1: orbital index $\alpha$, integer

column 2: On-site impurity energy level $E_{\alpha,\alpha}$, real part, double precision

column 3: On-site impurity energy level $E_{\alpha,\alpha}$, imaginary part, double precision

Note

In the atom.emat.dat 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 writing of the atom.emat.dat file is as follows:

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

! write the header
     write(mytmp,'(75a1)') dash ! dashed line
     write(mytmp,'(a)') '# i | emat_real | emat_imag'
     write(mytmp,'(75a1)') dash ! dashed line

! write the data
     do i=1,norbs
         if ( isoc == 0 ) then
             if ( i <= nband ) then
                 s_order = 2*i-1
             else
                 s_order = 2*(i-nband)
             endif ! back if ( i <= nband ) block
         else
             s_order = i
         endif ! back if ( isoc == 0 ) block
         write(mytmp,'(i6,2f16.8)') i, emat(s_order,s_order)
     enddo ! over i={1,norbs} loop

! close data file
     close(mytmp)

In principle, it is a complex matrix. Here we only write its diagonal part.