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.
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.
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.