solver.nmat.dat

Introduction

The solver.nmat.dat file is used to memory the impurity occupancy and double occupancy matrix. It will be output by the quantum impurity solvers when they stop working.

Format

The solver.nmat.dat file contains two blocks. One is for the impurity occupancy $\langle n_i\rangle$, and another one is for the double occupancy matrix $\langle n_i n_j\rangle$. In each block, the error bar data are always shown in the rightmost column.

Note

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

! open data file: solver.nmat.dat
     open(mytmp, file='solver.nmat.dat', form='formatted', status='unknown')

! write it
     write(mytmp,'(a)') '#   < n_i >   data:'
     do i=1,norbs
         write(mytmp,'(i6,2f12.6)') i, nmat(i), nerr(i)
     enddo ! over i={1,norbs} loop
     write(mytmp,'(a6,2f12.6)') 'sup', sum( nmat(1:nband) ), sum( nerr(1:nband) )
     write(mytmp,'(a6,2f12.6)') 'sdn', sum( nmat(nband+1:norbs) ), sum( nerr(nband+1:norbs) )
     write(mytmp,'(a6,2f12.6)') 'sum', sum( nmat(1:norbs) ), sum( nerr(1:norbs) )

     write(mytmp,'(a)') '# < n_i n_j > data:'
     do i=1,norbs
         do j=1,norbs
             write(mytmp,'(2i6,2f12.6)') i, j, nnmat(i,j), nnerr(i,j)
         enddo ! over j={1,norbs} loop
     enddo ! over i={1,norbs} loop

! close data file
     close(mytmp)

Now we provide a Python module to read the output files of quantum impurity solvers. You can use it to read the solver.nmat.dat file. See script/u_reader.py for more details.