atom.tmat.dat

Introduction

The atom.tmat.dat file contains the transformation matrix $\mathcal{T}_{\alpha,\beta}$ from the original basis to natural basis.

Format

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

column 1: orbital index $\alpha$, integer

column 2: orbital index $\beta$, integer

column 3: Elements of the transformation matrix $\mathcal{T}_{\alpha,\beta}$, real part, double precision

column 4: Elements of the transformation matrix $\mathcal{T}_{\alpha,\beta}$, imaginary part, double precision

Note

In the atom.tmat.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.tmat.dat file is as follows:

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

! write the header
     write(mytmp,'(75a1)') dash ! dashed line
     write(mytmp,'(a)') '# i | j | tmat_real | tmat_imag'
     write(mytmp,'(75a1)') dash ! dashed line

! write the data
     do i=1,norbs
         do j=1,norbs
             write(mytmp,'(2i6,2f16.8)') i, j, tmat(i,j)
         enddo ! over j={1,norbs} loop
     enddo ! over i={1,norbs} loop

! close data file
     close(mytmp)

In principle, the transformation matrix is complex.