Types needed for a for a Harris model calculation. More...

Data Types
type	harris_rhoin_type
type	harris_energy_type
type	harris_type
	Contains information on the Harris method. More...

Functions/Subroutines
subroutine, public	harris_print_energy (iounit, energy)
	...
subroutine, public	harris_print_direct_energy (iounit, energy)
	Prints the two direct fitted-density-matrix energy evaluations.
subroutine, public	harris_rhoin_init (rhoin, basis_type, qs_kind_set, atomic_kind_set, local_particles, nspin)
	...
subroutine, public	harris_env_release (harris_env)
	...

Detailed Description

Types needed for a for a Harris model calculation.

Function/Subroutine Documentation

subroutine, public qs_harris_types::harris_print_energy	(	integer, intent(in)	iounit,
		type(harris_energy_type)	energy )

...

Parameters

iounit	...
energy	...

Definition at line 111 of file qs_harris_types.F.

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subroutine, public qs_harris_types::harris_print_direct_energy	(	integer, intent(in)	iounit,
		type(harris_energy_type), intent(in)	energy )

Prints the two direct fitted-density-matrix energy evaluations.

Parameters

iounit	Output unit
energy	Harris energy data

Definition at line 133 of file qs_harris_types.F.

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subroutine, public qs_harris_types::harris_rhoin_init	(	type(harris_rhoin_type)	rhoin,
		character(len=*)	basis_type,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(distribution_1d_type), pointer	local_particles,
		integer, intent(in)	nspin )

...

Parameters

Definition at line 156 of file qs_harris_types.F.

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subroutine, public qs_harris_types::harris_env_release ( type(harris_type), pointer harris_env )

...

Parameters

harris_env ...

Definition at line 225 of file qs_harris_types.F.

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