soc_pseudopotential_methods Module Reference

Functions/Subroutines
subroutine, public	v_soc_xyz_from_pseudopotential (qs_env, mat_v_soc_xyz)
	Compute V^SOC_µν^(α) = ħ/2 < ϕ_µ | sum_ℓ ΔV_ℓ^SO(r,r') L^(α) | ϕ_ν >, 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	h_ks_spinor (cfm_ks_spinor_ao, fm_ks, n_spin, mat_v_soc_xyz, cfm_s_double, fm_s, cfm_soc_spinor_ao)
	Spinor KS-matrix H_µν,σσ' = h_µν,σ*δ_σσ' + sum_α V^SOC_µν^(α)*Pauli-matrix^(α)_σσ', see Hartwigsen, Goedecker, Hutter, Eq.(18) (doi.org/10.1103/PhysRevB.58.3641)
subroutine, public	remove_soc_outside_energy_window_ao (mat_v_soc_xyz, e_win, fm_mo_coeff, homo, eigenval, fm_s)
	Remove SOC outside of energy window (otherwise, numerical problems arise because energetically low semicore states and energetically very high unbound states couple to the states around the Fermi level). This routine is for mat_V_SOC_xyz being in the atomic-orbital (ao) basis.
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
	)

Compute V^SOC_µν^(α) = ħ/2 < ϕ_µ | sum_ℓ ΔV_ℓ^SO(r,r') L^(α) | ϕ_ν >, 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

Definition at line 73 of file soc_pseudopotential_methods.F.

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h_ks_spinor()

subroutine, public soc_pseudopotential_methods::h_ks_spinor	(	type(cp_cfm_type)	cfm_ks_spinor_ao,
		type(cp_fm_type), dimension(:)	fm_ks,
		integer	n_spin,
		type(dbcsr_p_type), dimension(:)	mat_v_soc_xyz,
		type(cp_cfm_type), optional	cfm_s_double,
		type(cp_fm_type), optional	fm_s,
		type(cp_cfm_type), optional	cfm_soc_spinor_ao
	)

Spinor KS-matrix H_µν,σσ' = h_µν,σ*δ_σσ' + sum_α V^SOC_µν^(α)*Pauli-matrix^(α)_σσ', see Hartwigsen, Goedecker, Hutter, Eq.(18) (doi.org/10.1103/PhysRevB.58.3641)

Parameters

cfm_ks_spinor_ao	...
fm_ks	...
n_spin	...
mat_V_SOC_xyz	...
cfm_s_double	...
fm_s	...
cfm_SOC_spinor_ao	...

Definition at line 171 of file soc_pseudopotential_methods.F.

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remove_soc_outside_energy_window_ao()

subroutine, public soc_pseudopotential_methods::remove_soc_outside_energy_window_ao	(	type(dbcsr_p_type), dimension(:)	mat_v_soc_xyz,
		real(kind=dp)	e_win,
		type(cp_fm_type)	fm_mo_coeff,
		integer	homo,
		real(kind=dp), dimension(:)	eigenval,
		type(cp_fm_type)	fm_s
	)

Remove SOC outside of energy window (otherwise, numerical problems arise because energetically low semicore states and energetically very high unbound states couple to the states around the Fermi level). This routine is for mat_V_SOC_xyz being in the atomic-orbital (ao) basis.

Parameters

mat_V_SOC_xyz	...
e_win	...
fm_mo_coeff	...
homo	...
eigenval	...
fm_s	...

Definition at line 243 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
	)

...

Parameters

cfm_ks_spinor	...
e_win	...
eigenval	...
E_HOMO	...
E_LUMO	...

Definition at line 337 of file soc_pseudopotential_methods.F.

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