routines that build the integrals of the Fxc kernel calculated for the atomic density in the basis set of spherical primitives More...

Functions/Subroutines
subroutine, public	fgxc_atom_calc (qs_env, rho0_atom_set, rho1_atom_set, rho2_atom_set, kind_set, xc_section, is_triplet, accuracy)
	...
subroutine, public	fgxc_atom_diff (qs_env, rho0_atom_set, rho1_atom_set, rho2_atom_set, kind_set, xc_section, is_triplet, accuracy, epsrho)
	...

Detailed Description

routines that build the integrals of the Fxc kernel calculated for the atomic density in the basis set of spherical primitives

Function/Subroutine Documentation

subroutine, public qs_fgxc_atom::fgxc_atom_calc	(	type(qs_environment_type), pointer	qs_env,
		type(rho_atom_type), dimension(:), pointer	rho0_atom_set,
		type(rho_atom_type), dimension(:), pointer	rho1_atom_set,
		type(rho_atom_type), dimension(:), pointer	rho2_atom_set,
		type(qs_kind_type), dimension(:), pointer	kind_set,
		type(section_vals_type), optional, pointer	xc_section,
		logical, intent(in)	is_triplet,
		integer, intent(in)	accuracy )

...

Parameters

Definition at line 77 of file qs_fgxc_atom.F.

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subroutine, public qs_fgxc_atom::fgxc_atom_diff	(	type(qs_environment_type), pointer	qs_env,
		type(rho_atom_type), dimension(:), pointer	rho0_atom_set,
		type(rho_atom_type), dimension(:), pointer	rho1_atom_set,
		type(rho_atom_type), dimension(:), pointer	rho2_atom_set,
		type(qs_kind_type), dimension(:), pointer	kind_set,
		type(section_vals_type), optional, pointer	xc_section,
		logical, intent(in)	is_triplet,
		integer, intent(in)	accuracy,
		real(kind=dp), intent(in)	epsrho )

...

Parameters

Definition at line 496 of file qs_fgxc_atom.F.

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