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.
pure real(dp) function, dimension(size(rad2)), public	gapw_background_potential (net_charge, volume, rad2)
	l=0 potential for the periodic mean-potential correction. For a neutral localized difference delta_rho between hard and soft total charges, integral V(delta_rho) = -2*pi/3 integral r^2 delta_rho. CP2K stores electron-minus-nuclear densities, opposite to net_charge. Radial quadrature weights belong in the contraction, not in this potential.

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 73 of file hartree_local_methods.F.

Here is the call graph for this function:

Here is the caller graph for this function:

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 108 of file hartree_local_methods.F.

Here is the caller graph for this function:

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.

Here is the call graph for this function:

Here is the caller graph for this function:

gapw_background_potential()

pure real(dp) function, dimension(size(rad2)), public hartree_local_methods::gapw_background_potential	(	real(dp), intent(in)	net_charge,
		real(dp), intent(in)	volume,
		real(dp), dimension(:), intent(in)	rad2 )

l=0 potential for the periodic mean-potential correction. For a neutral localized difference delta_rho between hard and soft total charges, integral V(delta_rho) = -2*pi/3 integral r^2 delta_rho. CP2K stores electron-minus-nuclear densities, opposite to net_charge. Radial quadrature weights belong in the contraction, not in this potential.

Parameters

net_charge	Physical cell charge, positive for missing electrons.
volume	Cell volume in bohr^3.
rad2	Squared atom-centered radial coordinates.

Returns

Real spherical-harmonic l=0 coefficient of the potential.

Definition at line 801 of file hartree_local_methods.F.

Here is the call graph for this function:

Here is the caller graph for this function: