atom.cmat.in

Introduction

The purpose of the atom.cmat.in file is to define the crystal field splitting of the atomic Hamiltonian. The JASMINE component supports both diagonal and non-diagonal crystal field matrix. Only when ibasis = 1, the atom.cmat.in file is read. See ibasis parameter for more details.

Format

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

column 1: orbital index $\alpha$, integer

column 2: orbital index $\beta$, integer

column 3: Crystal field splitting matrix element $\Delta_{\alpha,\beta}$, double precision

NOTE:

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

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

! read the data until EOF
     do
         read(mytmp,*,iostat = ierr) i1, i2, raux
         if ( ierr == iostat_end ) EXIT
! crystal field is actually real
         call s_assert( i1 <= norbs .and. i2 <= norbs )
         cmat(i1,i2) = dcmplx(raux, zero)
     enddo ! over do while loop

! close data file
     close(mytmp)