soc_pseudopotential_methods.F File Reference

#include "./base/base_uses.f90"

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Modules
module	soc_pseudopotential_methods

Functions/Subroutines
subroutine, public	soc_pseudopotential_methods::v_soc_xyz_from_pseudopotential (qs_env, mat_v_soc_xyz)
	V^SOC_µν^(α),R = ħ/2 < ϕ_µ cell O | sum_ℓ ΔV_ℓ^SO(r,r') L^(α) | ϕ_ν cell R>, α = x,y,z see Hartwigsen, Goedecker, Hutter, Eq.(18), (19) (doi.org/10.1103/PhysRevB.58.3641) Caution: V^SOC_µν^(α) is purely imaginary and Hermitian; V^SOC_µν^(α) is stored as real dbcsr matrix mat_V_SOC_xyz without symmetry; V^SOC_µν^(α) is stored without the imaginary unit, i.e. mat_V_SOC_xyz is real and antisymmetric.
subroutine, public	soc_pseudopotential_methods::remove_soc_outside_energy_window_mo (cfm_ks_spinor, e_win, eigenval, e_homo, e_lumo)
	...