solver.pair.dat
Introduction
The solver.pair.dat file is designed to store the particle-particle pairing susceptibility. It will be output by the quantum impurity solvers when they are shut down.
Only the GARDENIA, NARCISSUS, CAMELLIA, LAVENDER, and MANJUSHAKA components can generate the solver.pair.dat file.
Format
The solver.pair.dat file contains
\[ \left(\sum\limits^{\text{norbs}}_{n=1} \frac{n(n+1)}{2}\right)\times \text{nbfrq}\]
blocks. Each block is appended by two blank lines. The format of each block is as follows:
column 1: Matsubara frequency point (fermionic type), $\omega_n$, integer, the unit is $\pi/\beta$
column 2: Matsubara frequency point (fermionic type), $\omega'_n$, integer, the unit is $\pi/\beta$
column 3: real part of the pairing susceptibility, $\Re \chi_{\text{pair}}(i\omega_n, i\omega'_n, i\nu_n)$, double precision
column 4: imaginary part of the pairing susceptibility, $\Im \chi_{\text{pair}}(i\omega_n, i\omega'_n, i\nu_n)$, double precision
In the solver.pair.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.pair.dat file is as follows:
! open data file: solver.pair.dat
open(mytmp, file='solver.pair.dat', form='formatted', status='unknown')
! write it
do m=1,norbs
do n=1,m
do k=1,nbfrq
write(mytmp,'(a,i6)') '# flvr1:', m
write(mytmp,'(a,i6)') '# flvr2:', n
write(mytmp,'(a,i6)') '# nbfrq:', k
do j=1,nffrq
do i=1,nffrq
......
write(mytmp,'(2i6,2f16.8)') jt, it, ps_re(i,j,k,n,m), ps_im(i,j,k,n,m)
enddo ! over i={1,nffrq} loop
enddo ! over j={1,nffrq} loop
write(mytmp,*) ! write empty lines
write(mytmp,*)
enddo ! over k={1,nbfrq} loop
enddo ! over n={1,m} loop
enddo ! over m={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.pair.dat file. See script/u_reader.py for more details.