hartree_local_methods Module Reference

Functions/Subroutines
subroutine, public	init_coulomb_local (hartree_local, natom)
	...
subroutine, public	calculate_vh_1center (vrad_h, vrad_s, rrad_h, rrad_s, rrad_0, rrad_z, grid_atom)
	Calculates Hartree potential for hard and soft densities (including nuclear charge and compensation charges) using numerical integration.
subroutine, public	vh_1c_gg_integrals (qs_env, energy_hartree_1c, ecoul_1c, local_rho_set, para_env, tddft, local_rho_set_2nd, core_2nd)
	Calculates one center GAPW Hartree energies and matrix elements Hartree potentials are input Takes possible background charge into account Special case for densities without core charge.

Function/Subroutine Documentation

init_coulomb_local()

subroutine, public hartree_local_methods::init_coulomb_local	(	type(hartree_local_type), pointer	hartree_local,
		integer, intent(in)	natom
	)

...

Parameters

hartree_local	...
natom	...

Definition at line 67 of file hartree_local_methods.F.

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calculate_vh_1center()

subroutine, public hartree_local_methods::calculate_vh_1center	(	real(dp), dimension(:, :), intent(inout)	vrad_h,
		real(dp), dimension(:, :), intent(inout)	vrad_s,
		type(rho_atom_coeff), dimension(:), intent(in)	rrad_h,
		type(rho_atom_coeff), dimension(:), intent(in)	rrad_s,
		real(dp), dimension(:, :), intent(in)	rrad_0,
		real(dp), dimension(:), intent(in)	rrad_z,
		type(grid_atom_type), pointer	grid_atom
	)

Calculates Hartree potential for hard and soft densities (including nuclear charge and compensation charges) using numerical integration.

Parameters

vrad_h	...
vrad_s	...
rrad_h	...
rrad_s	...
rrad_0	...
rrad_z	...
grid_atom	...

History

05.2012 JGH refactoring

Author

??

Definition at line 102 of file hartree_local_methods.F.

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vh_1c_gg_integrals()

subroutine, public hartree_local_methods::vh_1c_gg_integrals	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), intent(out)	energy_hartree_1c,
		type(ecoul_1center_type), dimension(:), pointer	ecoul_1c,
		type(local_rho_type), pointer	local_rho_set,
		type(mp_para_env_type), pointer	para_env,
		logical, intent(in)	tddft,
		type(local_rho_type), optional, pointer	local_rho_set_2nd,
		logical, intent(in), optional	core_2nd
	)

Calculates one center GAPW Hartree energies and matrix elements Hartree potentials are input Takes possible background charge into account Special case for densities without core charge.

Parameters

qs_env	...
energy_hartree_1c	...
ecoul_1c	...
local_rho_set	...
para_env	...
tddft	...
local_rho_set_2nd	...
core_2nd	...

History

05.2012 JGH refactoring

Author

??

Definition at line 210 of file hartree_local_methods.F.

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