solver.ofom.dat

Introduction

The solver.ofom.dat file is used to store the orbital-orbital correlation function in frequency space, $\chi_{\text{charge}}(i\nu_n)$. It will be output by the quantum impurity solvers when they are shut down.

NOTE:

Only the GARDENIA and NARCISSUS components can generate the solver.ofom.dat file.

Format

The solver.ofom.dat file contains norbs$\times$norbs blocks. Each block is appended by two blank lines. The format of each block is as follows:

column 1: Matsubara frequency point (bosonic type), $\nu_n$, double precision

column 2: orbital-orbital correlation function, $\Re \chi_{\text{charge}}(i\nu_n)$, double precision

column 3: error bar, $\Re [\delta\chi_{\text{charge}}(i\nu_n)]$, double precision

NOTE:

The imaginary part of $\chi_{\text{charge}}(i\nu_n)$ should keeps zero.

NOTE:

In the solver.ofom.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 solver.ofom.dat file is as follows:

! open data file: solver.ofom.dat
     open(mytmp, file='solver.ofom.dat', form='formatted', status='unknown')

! write it
     do k=1,norbs
         do j=1,norbs
             write(mytmp,'(2(a,i6))') '# flvr:', j, '  flvr:', k
             do i=1,nbfrq
                 write(mytmp,'(3f12.6)') bmesh(i), oofom(i,j,k), ooerr(i,j,k)
             enddo ! over i={1,nbfrq} loop
             write(mytmp,*) ! write empty lines
             write(mytmp,*)
         enddo ! over j={1,norbs} loop
     enddo ! over k={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.ofom.dat file. See script/u_reader.py for more details.