title "A Sample QMC input file parsed by libfdf interfaced to CHAMP"

pool          ./pool
pseudopot     BFD
basis         BFD-T-normf0

# %include global.fdf

%block molecule < caffeine.xyz


optimize_wavefunction 		1		      
optimize_ci             = false
optimize_jastrow		 	    yes       
optimize_orbitals	        true


sr_tau 		  0.025
sr_eps 		  0.001
sr_adiag 	  0.01
energy_tol 	1.0E-5


ncore       0     no_active   0
nextorb   	280 ; nblk_max 	  200
nopt_iter   2

opt_method      sr_n 
multiple_adiag  no



# Initial spaces, in-between tabs do not matter
	max_iteration 	      2147483647            # Max allowed int
	Energy_Cutoff         500.0 eV      
	float_value  		      3.14e10                   
	filename	  		      'sample read input.txt'                 



# An alternative way to provide coordinates

%block Coordinates
  C    0.00000    1.40272    0   # can have comments in between or after the data  
  H    0.00000    2.49029    0
  C   -1.21479    0.70136    0
  H   -2.15666    1.24515    0
  C   -1.21479   -0.70136    0
  H   -2.15666   -1.24515    0
  C    0.00000   -1.40272    0
  H    0.00000   -2.49029    0
  C    1.21479   -0.70136    0
  H    2.15666   -1.24515    0
  C    1.21479    0.70136    0
  H    2.15666    1.24515    0
%endblock  

%block inline_xyz 
3
sample comment
O   4.013   0.831  -9.083  
H   4.941   0.844  -8.837  
H   3.750  -0.068  -9.293  
%endblock inline_xyz






### Two blocks with the same name not supported. Ignored without warning

%block molecule2 < benzene.xyz %dump



## To include another file having fdf syntax

%include temp.fdf



## Lists

%block ListBlock
  list_integers [1 to 6 7 9 10 ] [ 1 to 7 8 9 11 12 ]
%endblock ListBlock


list_floats   [ 0.94725807 -0.09274559 -0.05238276 -0.05238264 -0.04867531 -0.04162750 -0.04054186 -0.04017050 -0.04017045 -0.02963522 ]


###  Read determinants directly from the .det file 

#%block determinants < TZ_1M_500.det # sample.det

%block determinants < sample.det