&INPUTPP
  outdir = './tmp'
  prefix = 'C.scf'
  filplot = 'wave'
  plot_num = 8
/

#KS_write no


#========= step 3 : construction of non-orthogonal basis ==================

scf_output  "./scf.out"

orb_type_num 2

orb_1 C_2sp3 "../HAO/C/sp3"  4   WF_1_spin_1.dat WF_2_spin_1.dat WF_3_spin_1.dat WF_4_spin_1.dat
orb_2 H_1s "../HAO/H_1s" 1 WF_1_spin_1.dat
sys_morph  3d
along_bonds yes yes
gen_orbs yes
num_atom_pairs  2
sym_pairs  C C   C  H
rcut_pairs  1.6   1.3
orb_rad  10*4.0 

#plot_xsf yes  2    1  5 
#========= end  ===============================================


#========= scope 4d :calculation of template vased WFs ==================
#WF_todo yes
#WF_num 4
#WF_composition  
8 0 0 0
4 0 0 0  

6 0 0 0
1 0 0 0   

7 0 0 0
3 0 0 0   

5 0 0 0
2 0 0 0  
#ks_block_WF  1 4

#plot_xsf yes  4   1 2 3 4
#========= end  ===============================================


#========= step 4 part 1 : calculation of  overlap matrix O ==================
calculation_seq 1
ks_block  1 8
ks_dir  "."
#========= end  ===============================================

#========= step 4 part 2 : 
# calculation of S matrix, Lowdin symmetric orthogonalization and TB Hamiltonian ==================

#WLO_todo no
selected_orb_type_num  2
selected_orb_types  C_2sp3  H_1s
#plot_xsf yes  2    1  5 
#========= end  ===============================================


=======================
step 5 :  post processing 

num_electron 8
Fermi_shift yes
TB_DOS yes
KS_DOS yes
#complex_read yes

temperature 300
PDOS yes
PDOS_orb_index 2

#BO yes
#BO_atom_pair 1 2
##BO_second_atom_cell 0 0 0
#BO_orbital_pair 1 2

#k_grid 5 5 1









