Functions/Subroutines
subroutine, public	probe_occupancy (occ, fermi, kts, energies, coeff, maxocc, probe, n)
	subroutine to calculate occupation number and 'Fermi' level using the

subroutine, public	probe_occupancy_kp (occ, fermi, kts, energies, rcoeff, icoeff, maxocc, probe, n, wk)
	subroutine to calculate occupation number and 'Fermi' level using the

subroutine, public	ao_boundaries (probe, atomic_kind_set, qs_kind_set, particle_set, nao)
	...

Function/Subroutine Documentation

◆ probe_occupancy()

subroutine, public hairy_probes::probe_occupancy	(	real(kind=dp), dimension(:), intent(out)	occ,
		real(kind=dp), intent(out)	fermi,
		real(kind=dp), intent(out)	kts,
		real(kind=dp), dimension(:), intent(in)	energies,
		type(cp_fm_type), intent(in), pointer	coeff,
		real(kind=dp), intent(in)	maxocc,
		type(hairy_probes_type), dimension(:), intent(inout)	probe,
		real(kind=dp), intent(in)	n
	)

subroutine to calculate occupation number and 'Fermi' level using the

HAIR PROBE approach; gamma point calculation.

Parameters

occ	occupation numbers
fermi	fermi level
kTS	entropic energy contribution
energies	MOs eigenvalues
coeff	MOs coefficient
maxocc	maximum allowed occupation number of an MO (1 or 2)
probe	hairy probe
N	number of electrons

Definition at line 51 of file hairy_probes.F.

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subroutine, public hairy_probes::probe_occupancy_kp	(	real(kind=dp), dimension(:, :, :), intent(out)	occ,
		real(kind=dp), intent(out)	fermi,
		real(kind=dp), intent(out)	kts,
		real(kind=dp), dimension(:, :, :), intent(in)	energies,
		real(kind=dp), dimension(:, :, :, :), intent(in)	rcoeff,
		real(kind=dp), dimension(:, :, :, :), intent(in)	icoeff,
		real(kind=dp), intent(in)	maxocc,
		type(hairy_probes_type), dimension(:), intent(in)	probe,
		real(kind=dp), intent(in)	n,
		real(kind=dp), dimension(:), intent(in)	wk
	)

subroutine to calculate occupation number and 'Fermi' level using the

HAIR PROBE approach; kpoints calculation.

Parameters

occ	occupation numbers
fermi	fermi level
kTS	entropic energy contribution
energies	eigenvalues
rcoeff	...
icoeff	...
maxocc	maximum allowed occupation number of an MO (1 or 2)
probe	hairy probe
N	number of electrons
wk	weight of kpoints

Definition at line 193 of file hairy_probes.F.

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subroutine, public hairy_probes::ao_boundaries	(	type(hairy_probes_type), intent(inout)	probe,
		type(atomic_kind_type), dimension(:), intent(in), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), intent(in), pointer	qs_kind_set,
		type(particle_type), dimension(:), intent(in), pointer	particle_set,
		integer, intent(in)	nao
	)

...

Parameters

Definition at line 461 of file hairy_probes.F.

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