qs_harris_types Module Reference

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

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

Functions/Subroutines
subroutine, public	harris_print_energy (iounit, energy)
	...
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.

History

2024.07 created

Author

JGH

Function/Subroutine Documentation

harris_print_energy()

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

...

Parameters

iounit	...
energy	...

Definition at line 95 of file qs_harris_types.F.

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harris_rhoin_init()

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

rhoin	...
basis_type	...
qs_kind_set	...
atomic_kind_set	...
local_particles	...
nspin	...

Definition at line 121 of file qs_harris_types.F.

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harris_env_release()

subroutine, public qs_harris_types::harris_env_release

(

type(harris_type), pointer

harris_env

)

...

Parameters

harris_env

...

Definition at line 190 of file qs_harris_types.F.

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