Functions/Subroutines
subroutine, public	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	remove_soc_outside_energy_window_mo (cfm_ks_spinor, e_win, eigenval, e_homo, e_lumo)
	...

Function/Subroutine Documentation

◆ v_soc_xyz_from_pseudopotential()

subroutine, public soc_pseudopotential_methods::v_soc_xyz_from_pseudopotential	(	type(qs_environment_type), pointer	qs_env,
		type(dbcsr_p_type), dimension(:, :), pointer	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.

Parameters

qs_env	...
mat_V_SOC_xyz	...

History

09.2023 created

Author: Jan Wilhelm

Definition at line 61 of file soc_pseudopotential_methods.F.

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◆ remove_soc_outside_energy_window_mo()

subroutine, public soc_pseudopotential_methods::remove_soc_outside_energy_window_mo	(	type(cp_cfm_type)	cfm_ks_spinor,
		real(kind=dp)	e_win,
		real(kind=dp), dimension(:)	eigenval,
		real(kind=dp)	e_homo,
		real(kind=dp)	e_lumo
	)

...