solver.ochi.dat

Introduction

The solver.ochi.dat file is used to store the orbital-orbital correlation function in time space, $\chi_{\text{charge}}(\tau) = \langle n(0)n(\tau)\rangle$. 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.ochi.dat file.

Format

The solver.ochi.dat file contains a few (norbs$\times$norbs + 2) blocks. The first norbs$\times$norbs blocks are orbital-resolved orbital-orbital correlation functions. The next block is the total orbital-orbital correlation function. The final block is the sum of orbital-resolved orbital-orbital correlation functions. Each block is appended by two blank lines. In each block, the error bar data are always shown in the rightmost column.

Note

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

! open data file: solver.ochi.dat
     open(mytmp, file='solver.ochi.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,ntime
                 write(mytmp,'(3f12.6)') tmesh(i), oochi(i,j,k), ooerr(i,j,k)
             enddo ! over i={1,ntime} loop
             write(mytmp,*) ! write empty lines
             write(mytmp,*)
         enddo ! over j={1,norbs} loop
     enddo ! over k={1,norbs} loop

     write(mytmp,'(a,i6)') '# flvr:', 8888
     do i=1,ntime
         write(mytmp,'(3f12.6)') tmesh(i), ochi(i), oerr(i) 
     enddo ! over i={1,ntime} loop
     write(mytmp,*) ! write empty lines
     write(mytmp,*)

     write(mytmp,'(a,i6)') '# flvr:', 9999
     do i=1,ntime
         write(mytmp,'(3f12.6)') tmesh(i), sum( oochi(i,:,:) ), sum( ooerr(i,:,:) ) 
     enddo ! over i={1,ntime} loop
     write(mytmp,*) ! write empty lines
     write(mytmp,*)

! 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.ochi.dat file. See script/u_reader.py for more details.