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.