solver.hub.dat
Introduction
This file is used to save the atomic self-energy function $\Sigma_{\text{atomic}}(i\omega_n)$ and Green's function $G_{\text{atomic}}(i\omega_n)$, which are calculated using the Hubbard-I approximation. It will be output by the quantum impurity solvers when they are shut down.
Format
The solver.hub.dat file contains norbs block. Each block is appended by two blank lines. The format of each block is as follows:
column 1: orbital index $i$, integer
column 2: Matsubara frequency point, $\omega_n$, double precision
column 3: atomic Green's function, $\Re G_{\text{atomic}}(i\omega_n)$, double precision
column 4: atomic Green's function, $\Im G_{\text{atomic}}(i\omega_n)$, double precision
column 5: atomic self-energy function, $\Re \Sigma_{\text{atomic}}(i\omega_n)$, double precision
column 6: atomic self-energy function, $\Im \Sigma_{\text{atomic}}(i\omega_n)$, double precision
In the solver.hub.dat file, we adopt the following orbital sequence: $1\uparrow$, $2\uparrow$, $3\uparrow$, $\cdots$, $1\downarrow$, $2\downarrow$, $3\downarrow$, $\cdots$ That is to say, the spin up part is always before the spin down part.
Code
The corresponding Fortran code block for the writing of solver.hub.dat file is as follows:
! open data file: solver.hub.dat
open(mytmp, file='solver.hub.dat', form='formatted', status='unknown')
! write it
do i=1,norbs
do j=1,mfreq
write(mytmp,'(i6,5f16.8)') i, rmesh(j), &
real(ghub(j,i)), aimag(ghub(j,i)), &
real(shub(j,i)), aimag(shub(j,i))
enddo ! over j={1,mfreq} loop
write(mytmp,*) ! write empty lines
write(mytmp,*)
enddo ! over i={1,norbs} loop
! close data file
close(mytmp)
In the HIBISCUS component, we provide a Python module to read the output files of quantum impurity solvers. You can use it to read the solver.hub.dat file. Refer to script/u_reader.py for more details.