netcdf siesta.TBT.Proj {
dimensions:
	no_u = 2716 ;
	na_u = 265 ;
	xyz = 3 ;
	one = 1 ;
	nkpt = UNLIMITED ; // (5 currently)
	ne = UNLIMITED ; // (0 currently)
variables:
	int lasto(na_u) ;
		lasto:info = "Last orbitals of the equivalent atom" ;
	double cell(xyz, xyz) ;
		cell:info = "Unit cell" ;
		cell:unit = "Bohr" ;
	double xa(na_u, xyz) ;
		xa:info = "Atomic coordinates" ;
		xa:unit = "Bohr" ;
	double wkpt(nkpt) ;
		wkpt:info = "k point weights" ;
	double kpt(nkpt, xyz) ;
		kpt:info = "k point" ;
		kpt:unit = "b" ;
	double E(ne) ;
		E:info = "Energy points" ;
		E:unit = "Ry" ;

// global attributes:
		:info = "State levels are wrt. HOMO=-1,Ef=0,LUMO=1" ;
		:source = "TBtrans" ;
		:date = "2014-11-05" ;

group: C60 {
  dimensions:
  	na = 60 ;
  	no = 780 ;
  	nlvl = 6 ;
  variables:
  	int lvl(nlvl) ;
  		lvl:info = "Unique projections" ;
  	double Restate(nkpt, nlvl, no) ;
  		Restate:info = "e_i|> for unique projections" ;
  	double Imstate(nkpt, nlvl, no) ;
  		Imstate:info = "e_i|> for unique projections" ;
  	int atom(na) ;
  		atom:info = "Molecule atoms" ;
  	int orb(no) ;
  		orb:info = "Molecule orbitals" ;
  	double Restates(nkpt, no, no) ;
  		Restates:info = "State e_i|> for all i" ;
  	double Imstates(nkpt, no, no) ;
  		Imstates:info = "State e_i|> for all i" ;
  	double eig(nkpt, no) ;
  		eig:info = "Eigenvalues" ;
  		eig:unit = "Ry" ;
  	double Rekb_SD(nkpt, nlvl, no) ;
  		Rekb_SD:info = "Projected overlap matrix" ;
  	double Imkb_SD(nkpt, nlvl, no) ;
  		Imkb_SD:info = "Projected overlap matrix" ;
  	double RebGfk(nkpt, ne, nlvl) ;
  		RebGfk:info = "<s|Gf|s>" ;
  	double ImbGfk(nkpt, ne, nlvl) ;
  		ImbGfk:info = "<s|Gf|s>" ;
  	double DOS(nkpt, ne, nlvl, no) ;
  		DOS:info = "Projected density of states" ;

  group: HOMO {
    dimensions:
    	nlvl = 5 ;
    variables:
    	int lvl(nlvl) ;
    		lvl:info = "State levels associated with this projection" ;
    } // group HOMO

  group: HOMO-all {
    dimensions:
    	nlvl = 5 ;
    variables:
    	int lvl(nlvl) ;
    		lvl:info = "State levels associated with this projection" ;
    } // group HOMO-all

  group: LUMO_1 {
    dimensions:
    	nlvl = 1 ;
    variables:
    	int lvl(nlvl) ;
    		lvl:info = "State levels associated with this projection" ;
    } // group LUMO_1
  } // group C60

group: C60-Gamma {
  dimensions:
  	na = 60 ;
  	no = 780 ;
  	nlvl = 7 ;
  variables:
  	int lvl(nlvl) ;
  		lvl:info = "Unique projections" ;
  	double state(nlvl, no) ;
  		state:info = "e_i|> for unique projections" ;
  	int atom(na) ;
  		atom:info = "Molecule atoms" ;
  	int orb(no) ;
  		orb:info = "Molecule orbitals" ;
  	double states(no, no) ;
  		states:info = "State e_i|> for all i" ;
  	double eig(no) ;
  		eig:info = "Eigenvalues" ;
  		eig:unit = "Ry" ;
  	double Rekb_SD(nkpt, nlvl, no) ;
  		Rekb_SD:info = "Projected overlap matrix" ;
  	double Imkb_SD(nkpt, nlvl, no) ;
  		Imkb_SD:info = "Projected overlap matrix" ;
  	double RebGfk(nkpt, ne, nlvl) ;
  		RebGfk:info = "<s|Gf|s>" ;
  	double ImbGfk(nkpt, ne, nlvl) ;
  		ImbGfk:info = "<s|Gf|s>" ;
  	double DOS(nkpt, ne, nlvl, no) ;
  		DOS:info = "Projected density of states" ;

  group: HOMO {
    dimensions:
    	nlvl = 5 ;
    variables:
    	int lvl(nlvl) ;
    		lvl:info = "State levels associated with this projection" ;
    } // group HOMO

  group: HOMO-all {
    dimensions:
    	nlvl = 5 ;
    variables:
    	int lvl(nlvl) ;
    		lvl:info = "State levels associated with this projection" ;
    } // group HOMO-all

  group: LUMO_1 {
    dimensions:
    	nlvl = 2 ;
    variables:
    	int lvl(nlvl) ;
    		lvl:info = "State levels associated with this projection" ;
    } // group LUMO_1
  } // group C60-Gamma
}