solver.lmat.dat
Introduction
The solver.lmat.dat file is used to store the necessary data used to build the generalized fidelity susceptibility $\chi_{\text{FS}}$, which can be calculated via $\chi_{\text{FS}} = \langle k_L k_R \rangle - \langle k_L \rangle \langle k_R \rangle$. 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.lmat.dat file.
Format
The solver.lmat.dat file contains two blocks. One is for the $\langle k_L \rangle$ and $\langle k_R \rangle$ data, and another one is for the $\langle k_L k_R \rangle$. In each block, the error bar data are always shown in the rightmost column.
In the solver.lmat.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.lmat.dat file is as follows:
! open data file: solver.lmat.dat
open(mytmp, file='solver.lmat.dat', form='formatted', status='unknown')
! write it
write(mytmp,'(a)') '# < k_l > < k_r > data:'
do i=1,norbs
write(mytmp,'(i6,4f12.6)') i, lmat(i), rmat(i), lerr(i), rerr(i)
enddo ! over i={1,norbs} loop
write(mytmp,'(a6,2f12.6)') 'l_sum', sum( lmat ), sum( lerr )
write(mytmp,'(a6,2f12.6)') 'r_sum', sum( rmat ), sum( rerr )
write(mytmp,'(a)') '# < k_l k_r > data:'
do i=1,norbs
do j=1,norbs
write(mytmp,'(2i6,2f12.6)') i, j, lrmat(i,j), lrerr(i,j)
enddo ! over j={1,norbs} loop
enddo ! over i={1,norbs} loop
write(mytmp,'(a6,2f12.6)') 'lrsum', sum( lrmat ), sum( lrerr )
write(mytmp,'(a6,2f12.6)') 'fidel', f_val, f_err
! 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.lmat.dat file. See script/u_reader.py for more details.