qs_fod Module Reference

Fractional occupation number weighted density (Grimme and Hansen). More...

Functions/Subroutines
pure real(dp) function, dimension(size(occupation)), public	fod_weights (occupation, eigenvalues, mu, maxocc)
	Hole weights below the chemical potential, particle weights above it.
subroutine, public	qs_fod_validate (input, logger, qs_env)
	Reject unsupported FOD settings before starting an expensive SCF calculation.
subroutine, public	qs_scf_post_fod (input, logger, qs_env, output_unit)
	Print the orbital FOD sum and, optionally, its real-space density.

Detailed Description

Fractional occupation number weighted density (Grimme and Hansen).

Author

Falk William Seidel (initial implementation)

Function/Subroutine Documentation

fod_weights()

pure real(dp) function, dimension(size(occupation)), public qs_fod::fod_weights	(	real(dp), dimension(:), intent(in)	occupation,
		real(dp), dimension(:), intent(in)	eigenvalues,
		real(dp), intent(in)	mu,
		real(dp), intent(in)	maxocc )

Hole weights below the chemical potential, particle weights above it.

Parameters

occupation	Fermi-Dirac occupations (0 to maxocc).
eigenvalues	Orbital energies in the same units as mu.
mu	Chemical potential for this spin channel.
maxocc	Maximum occupation, two for RKS and one for UKS.

Returns

Nonnegative FOD weights; both branches agree at half occupation.

Definition at line 70 of file qs_fod.F.

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qs_fod_validate()

subroutine, public qs_fod::qs_fod_validate	(	type(section_vals_type), pointer	input,
		type(cp_logger_type), pointer	logger,
		type(qs_environment_type), pointer	qs_env )

Reject unsupported FOD settings before starting an expensive SCF calculation.

Parameters

input	FORCE_EVAL input section.
logger	Output logger.
qs_env	Quickstep environment.

Definition at line 88 of file qs_fod.F.

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qs_scf_post_fod()

subroutine, public qs_fod::qs_scf_post_fod	(	type(section_vals_type), pointer	input,
		type(cp_logger_type), pointer	logger,
		type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	output_unit )

Print the orbital FOD sum and, optionally, its real-space density.

Parameters

input	FORCE_EVAL input section.
logger	Output logger.
qs_env	Quickstep environment; the SCF orbitals and density are not modified.
output_unit	Main output unit, nonpositive on non-writing ranks.

Definition at line 119 of file qs_fod.F.

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