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
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.
See also atom.tmat.in for more details.