fparser/parser/test-champ.inp

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

	pool                ./pool
	basis               BFD-T-normf0

%endmodule

# Include another input file 
%include            global.inp

# load the data files using "load" 
load basis          BFD-T-normf0.bas
load determinants   TZ_1M_500.det

# Option 1 (higher priority compared to option 2)
%block molecule < caffeine.xyz


# Option 2
%block molecule 
12
some optional comment or a blank line
 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
 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


%module optimization
    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
%endmodule


%module DMC
    tau  = 0.04
    etrial = -15 Ha
%endmodule