CASINO manual - Theory of Condensed Matter

Use G-vector set
1
Number of sets
2
START SET 1
Particle type (1-4)
1
Total weight
expval_sdenmat_weight_total
Component
1 1
Complex coefficients (real part, imaginary part)
Re{expval_sdenmat_total(1)} Im{expval_sdenmat_total(1)}
...
Re{expval_sdenmat_total(ng)} Im{expval_sdenmat_total(ng)}
Component
1 2
Complex coefficients (real part, imaginary part)
...
Component
2 1
Complex coefficients (real part, imaginary part)
...
Component
2 2
Complex coefficients (real part, imaginary part)
...
END SET 1
START SET 2
Particle type
3
...
END SET 2
END SPIN-DENSITY MATRIX
START RECIPROCAL-SPACE PCF
Accumulation carried out using
VMC/DMC
Fixed particle type (1-4)
1
Fixed particle coordinate (in atomic units)
Rx Ry Rz
Use G-vector set
2
...
[format of the rest identical to spin density]
...
END RECIPROCAL-SPACE PCF
[example below is for fixed particle mode in inhomogeneous system]
START SPHERICAL PCF
Accumulation carried out using
VMC/DMC
Number of bins
nbin
Cutoff radius (in atomic units)
rcutoff [usually the wigner_seitz radius]
Accumulation mode (1=fixed particle, 2=homogeneous system)
1
Fixed particle type (1-4)
1
Fixed particle position
Rx Ry Rz
Number of sets
2
START SET 1
95