qs_local_rho_types Module Reference

Data Types
type	rhoz_type
type	local_rho_type

Functions/Subroutines
subroutine, public	allocate_rhoz (rhoz_set, nkind)
	...
subroutine, public	calculate_rhoz (rhoz, grid_atom, alpha, zeff, natom, rhoz_tot, harmonics)
	...
subroutine, public	get_local_rho (local_rho_set, rho_atom_set, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set)
	...
subroutine, public	local_rho_set_create (local_rho_set)
	...
subroutine, public	local_rho_set_release (local_rho_set)
	...
subroutine, public	set_local_rho (local_rho_set, rho_atom_set, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set)
	...

Function/Subroutine Documentation

allocate_rhoz()

subroutine, public qs_local_rho_types::allocate_rhoz	(	type(rhoz_type), dimension(:), pointer	rhoz_set,
		integer	nkind )

...

Parameters

rhoz_set	...
nkind	...

Definition at line 70 of file qs_local_rho_types.F.

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calculate_rhoz()

subroutine, public qs_local_rho_types::calculate_rhoz	(	type(rhoz_type)	rhoz,
		type(grid_atom_type)	grid_atom,
		real(dp), intent(in)	alpha,
		real(dp)	zeff,
		integer	natom,
		real(dp), intent(inout)	rhoz_tot,
		type(harmonics_atom_type)	harmonics )

...

Parameters

rhoz	...
grid_atom	...
alpha	...
zeff	...
natom	...
rhoz_tot	...
harmonics	...

Definition at line 101 of file qs_local_rho_types.F.

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get_local_rho()

subroutine, public qs_local_rho_types::get_local_rho	(	type(local_rho_type), pointer	local_rho_set,
		type(rho_atom_type), dimension(:), optional, pointer	rho_atom_set,
		type(rho0_atom_type), dimension(:), optional, pointer	rho0_atom_set,
		type(rho0_mpole_type), optional, pointer	rho0_mpole,
		type(rhoz_type), dimension(:), optional, pointer	rhoz_set,
		type(rhoz_cneo_type), dimension(:), optional, pointer	rhoz_cneo_set )

...

Parameters

local_rho_set	...
rho_atom_set	...
rho0_atom_set	...
rho0_mpole	...
rhoz_set	...
rhoz_cneo_set	...

Definition at line 177 of file qs_local_rho_types.F.

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local_rho_set_create()

subroutine, public qs_local_rho_types::local_rho_set_create

(

type(local_rho_type), pointer

local_rho_set

)

...

Parameters

local_rho_set

...

Definition at line 202 of file qs_local_rho_types.F.

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local_rho_set_release()

subroutine, public qs_local_rho_types::local_rho_set_release

(

type(local_rho_type), pointer

local_rho_set

)

...

Parameters

local_rho_set

...

Definition at line 223 of file qs_local_rho_types.F.

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set_local_rho()

subroutine, public qs_local_rho_types::set_local_rho	(	type(local_rho_type), pointer	local_rho_set,
		type(rho_atom_type), dimension(:), optional, pointer	rho_atom_set,
		type(rho0_atom_type), dimension(:), optional, pointer	rho0_atom_set,
		type(rho0_mpole_type), optional, pointer	rho0_mpole,
		type(rhoz_type), dimension(:), optional, pointer	rhoz_set,
		type(rhoz_cneo_type), dimension(:), optional, pointer	rhoz_cneo_set )

...

Parameters

local_rho_set	...
rho_atom_set	...
rho0_atom_set	...
rho0_mpole	...
rhoz_set	...
rhoz_cneo_set	...

Definition at line 262 of file qs_local_rho_types.F.

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