solver.schi.dat
Introduction
The solver.schi.dat file is used to store the spin-spin correlation function in time space, $\chi_{\text{spin}}(\tau) = \langle S_z(0)S_z(\tau)\rangle$. It will be output by the quantum impurity solvers when they are shut down.
Only the GARDENIA and NARCISSUS components can generate the solver.schi.dat file.
Format
The solver.schi.dat file contains a few (nband + 2) blocks. The first nband blocks are orbital-resolved spin-spin correlation functions. The next block is the total spin-spin correlation function. The final block is the sum of orbital-resolved spin-spin correlation functions. Each block is appended by two blank lines. In each block, the error bar data are always shown in the rightmost column.
Code
The corresponding Fortran code block for the writing of solver.schi.dat file is as follows:
! open data file: solver.schi.dat
open(mytmp, file='solver.schi.dat', form='formatted', status='unknown')
! write it
do j=1,nband
write(mytmp,'(a,i6)') '# flvr:', j
do i=1,ntime
write(mytmp,'(3f12.6)') tmesh(i), sschi(i,j), sserr(i,j)
enddo ! over i={1,ntime} loop
write(mytmp,*) ! write empty lines
write(mytmp,*)
enddo ! over j={1,nband} loop
write(mytmp,'(a,i6)') '# flvr:', 8888
do i=1,ntime
write(mytmp,'(3f12.6)') tmesh(i), schi(i), serr(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( sschi(i,:) ), sum( sserr(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.schi.dat file. See script/u_reader.py for more details.