qs_harmonics_atom Module Reference

Functions/Subroutines
subroutine, public	allocate_harmonics_atom (harmonics)
	Allocate a spherical harmonics set for the atom grid. More...
subroutine, public	deallocate_harmonics_atom (harmonics)
	Deallocate the spherical harmonics set for the atom grid. More...
subroutine, public	create_harmonics_atom (harmonics, my_CG, na, llmax, maxs, max_s_harm, ll, wa, azi, pol)
	... More...
subroutine, public	get_maxl_cg (harmonics, orb_basis, llmax, max_s_harm)
	... More...

Function/Subroutine Documentation

allocate_harmonics_atom()

subroutine, public qs_harmonics_atom::allocate_harmonics_atom

(

type(harmonics_atom_type), pointer

harmonics

)

Allocate a spherical harmonics set for the atom grid.

Parameters

harmonics

...

Version

1.0

Definition at line 65 of file qs_harmonics_atom.F.

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deallocate_harmonics_atom()

subroutine, public qs_harmonics_atom::deallocate_harmonics_atom

(

type(harmonics_atom_type), pointer

harmonics

)

Deallocate the spherical harmonics set for the atom grid.

Parameters

harmonics

...

Version

1.0

Definition at line 96 of file qs_harmonics_atom.F.

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create_harmonics_atom()

subroutine, public qs_harmonics_atom::create_harmonics_atom	(	type(harmonics_atom_type), pointer	harmonics,
		real(dp), dimension(:, :, :), pointer	my_CG,
		integer, intent(in)	na,
		integer, intent(in)	llmax,
		integer, intent(in)	maxs,
		integer, intent(in)	max_s_harm,
		integer, intent(in)	ll,
		real(dp), dimension(:), intent(in)	wa,
		real(dp), dimension(:), intent(in)	azi,
		real(dp), dimension(:), intent(in)	pol
	)

...

Parameters

harmonics	...
my_CG	...
na	...
llmax	...
maxs	...
max_s_harm	...
ll	...
wa	...
azi	...
pol	...

Note

Slight refactoring + OMP parallelized (03.2020 A. Bussy)

Definition at line 157 of file qs_harmonics_atom.F.

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get_maxl_cg()

subroutine, public qs_harmonics_atom::get_maxl_cg	(	type(harmonics_atom_type), pointer	harmonics,
		type(gto_basis_set_type), pointer	orb_basis,
		integer, intent(in)	llmax,
		integer, intent(in)	max_s_harm
	)

...

Parameters

harmonics	...
orb_basis	...
llmax	...
max_s_harm	...

Definition at line 402 of file qs_harmonics_atom.F.

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