Functions/Subroutines
character(len=100) function, public	kdotp_wfs_tag (dir, dir2)

subroutine, public	calc_band_velocity (namespace, space, gr, st, hm, pert, velocity)
	Computes the k-point and band-resolved velocity. More...

subroutine, public	dcalc_eff_mass_inv (namespace, space, gr, st, hm, lr, pert, eff_mass_inv, degen_thres)
	Computes the effective mass tensor. More...

subroutine, public	dkdotp_add_occ (namespace, space, gr, st, hm, pert, kdotp_lr, degen_thres)
	add projection onto occupied states, by sum over states More...

subroutine, public	zcalc_eff_mass_inv (namespace, space, gr, st, hm, lr, pert, eff_mass_inv, degen_thres)
	Computes the effective mass tensor. More...

subroutine, public	zkdotp_add_occ (namespace, space, gr, st, hm, pert, kdotp_lr, degen_thres)
	add projection onto occupied states, by sum over states More...

Function/Subroutine Documentation

◆ kdotp_wfs_tag()

character(len=100) function, public kdotp_calc_oct_m::kdotp_wfs_tag	(	integer, intent(in)	dir,
		integer, intent(in), optional	dir2
	)

Definition at line 151 of file kdotp_calc.F90.

subroutine, public kdotp_calc_oct_m::calc_band_velocity	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		class(perturbation_t), intent(inout)	pert,
		real(real64), dimension(:,:,:), intent(out)	velocity
	)

Computes the k-point and band-resolved velocity.

This is done using the following formula

\[ v = (dE_nk/dk)/hbar = -Im < u_nk | -i grad | u_nk > \]

This is identically zero for real wavefunctions.

Definition at line 173 of file kdotp_calc.F90.

subroutine, public kdotp_calc_oct_m::dcalc_eff_mass_inv	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(lr_t), dimension(:,:), intent(in)	lr,
		class(perturbation_t), intent(inout)	pert,
		real(real64), dimension(:,:,:,:), intent(out)	eff_mass_inv,
		real(real64), intent(in)	degen_thres
	)

Computes the effective mass tensor.

This is obtained using the formula

\[ m^-1[ij] = <psi0|H2ij|psi0> + 2*Re<psi0|H'i|psi'j> \]

for each state, spin, and k-point The off-diagonal elements are not correct in a degenerate subspace

Parameters

[in]	lr	(1, pdim)
[out]	eff_mass_inv	(pdim, pdim, nik, nst)

Definition at line 301 of file kdotp_calc.F90.

subroutine, public kdotp_calc_oct_m::dkdotp_add_occ	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		class(perturbation_t), intent(in)	pert,
		type(lr_t), intent(inout)	kdotp_lr,
		real(real64), intent(in)	degen_thres
	)

add projection onto occupied states, by sum over states

Definition at line 399 of file kdotp_calc.F90.

subroutine, public kdotp_calc_oct_m::zcalc_eff_mass_inv	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(lr_t), dimension(:,:), intent(in)	lr,
		class(perturbation_t), intent(inout)	pert,
		real(real64), dimension(:,:,:,:), intent(out)	eff_mass_inv,
		real(real64), intent(in)	degen_thres
	)