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

Note

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.