CASINO manual - Theory of Condensed Matter

ng
Primitive/supercell reciprocal lattice vectors (au)
g1(1) g1(2) g1(3)
g2(1) g2(2) g2(3)
g3(1) g3(2) g3(3)
G-vector components (Gx, Gy, Gz) in atomic units
gvec(1,1) gvec(2,1) gvec(3,1)
...
gvec(1,ng) gvec(2,ng) gvec(3,ng)
END GVECTOR SET 1
START DENSITY
Accumulation carried out using
VMC/DMC
Use G-vector set
1
Number of sets
2
START SET 1
Particle type (1=electron,2=hole)
1
Total weight
expval_den_weight_total
Complex charge-density coefficients (real part, imaginary part)
Re{expval_den_total(1)} Im{expval_den_total(1)}
...
Re{expval_den_total(ng)} Im{expval_den_total(ng)}
END SET 1
START SET 2
Particle type (1=electron,2=hole)
2
Total weight
expval_den_weight_total
Complex charge-density coefficients (real part, imaginary part)
Re{expval_den_total(1)} Im{expval_den_total(1)}
...
Re{expval_den_total(ng)}
END SET 2
END DENSITY
Im{expval_den_total(ng)}
START SPIN DENSITY
Accumulation carried out using
VMC/DMC
Use G-vector set
1
Number of sets
4
START SET 1
Particle type (1=up elec,2=dn elec,3=up hole, 4=dn hole)
1
Total weight
expval_sden_weight_total
Complex spin density coefficients (real part, imaginary part)
Re{expval_sden_total(1)} Im{expval_sden_total(1)}
...
Re{expval_sden_total(ng)}
END SET 1
START SET 2
...
...
END SET 4
END SPIN DENSITY
START SPIN-DENSITY MATRIX
Accumulation carried out using
VMC/DMC
Im{expval_sden_total(ng)}
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