atom.fock.dat

Introduction

The atom.fock.dat file contains the information about the Fock basis (occupation number basis).

Format

The format of the atom.fock.dat file is as follows:

column 1: unified index $i$, integer

column 2: decimal number, integer

column 3: index of the Fock state, integer

column 4: binary representation of the Fock state, integer vector

Code

The corresponding Fortran code block for the writing of the atom.fock.dat file is as follows:

! open file atom.fock.dat to write
     open(mytmp, file='atom.fock.dat', form='formatted', status='unknown')

! write the header
     write(mytmp,'(75a1)') dash ! dashed line
     write(mytmp,'(a)') '# i | decimal | index | binary'
     write(mytmp,'(75a1)') dash ! dashed line

! write the data
     do i=1,ncfgs
         write(mytmp,'(i6)',advance='no') i
         write(mytmp,'(i6)',advance='no') dec_basis(i)
         write(mytmp,'(i6)',advance='no') ind_basis(dec_basis(i))
         write(mytmp,'(4X,14i1)') bin_basis(:,i)
     enddo ! over i={1,ncfgs} loop

! close data file
     close(mytmp)