ion_interaction.F90 File Reference

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Modules
module	ion_interaction_oct_m

Data Types
type	ion_interaction_oct_m::ion_interaction_t

Functions/Subroutines
subroutine, public	ion_interaction_oct_m::ion_interaction_init (this, namespace, space, natoms)
subroutine, public	ion_interaction_oct_m::ion_interaction_init_parallelization (this, natoms, mc)
subroutine, public	ion_interaction_oct_m::ion_interaction_end (this)
subroutine, public	ion_interaction_oct_m::ion_interaction_calculate (this, space, latt, atom, natoms, pos, lsize, energy, force, energy_components, force_components)
	Top level routine for computing electrostatic energies and forces between ions. More...
real(real64) function	ion_interaction_oct_m::jellium_slab_energy_periodic (space, latt, atom, lsize)
	Electrostatic energy of a periodic jellium slab. More...
real(real64) function	ion_interaction_oct_m::jellium_self_energy_finite (dist, latt, atom, lsize)
	Electrostatic self-interaction for jellium instances, with orthogonal cells. More...
subroutine	ion_interaction_oct_m::ion_interaction_finite (dist, space, atom, pos, lsize, energy, force)
	Electrostatic Ewald energy and forces for finite systems. More...
subroutine	ion_interaction_oct_m::ion_interaction_periodic (this, space, latt, atom, natoms, pos, energy, force, energy_components, force_components)
	Total Ewald electrostatic energy and forces, for 1D, 2D and 3D systems. More...
subroutine	ion_interaction_oct_m::ewald_short (dist, space, latt, atom, pos, alpha, ereal, force)
	Short range component of the Ewald electrostatic energy and force. More...
subroutine	ion_interaction_oct_m::ewald_self_interaction (dist, atom, alpha, eself, charge)
	@ brief Ewald self-interaction energy More...
subroutine	ion_interaction_oct_m::ewald_long_3d (this, space, latt, atom, natoms, pos, efourier, force, charge)
	Computes the long-range part of the 3D Ewald summation. More...
subroutine	ion_interaction_oct_m::ewald_long_2d (this, space, latt, atom, natoms, pos, efourier, force)
	In-Chul Yeh and Max L. Berkowitz, J. Chem. Phys. 111, 3155 (1999). More...
subroutine	ion_interaction_oct_m::pseudopotential_correction_3d (dist, latt, atom, charge, epseudo)
	G=0 component of Ewald energy arising from the pseudopotentials, for 3D systems. More...
subroutine, public	ion_interaction_oct_m::ion_interaction_stress (this, space, latt, atom, natoms, pos, stress_ii)
	Computes the contribution to the stress tensor the ion-ion energy. More...
subroutine	ion_interaction_oct_m::ion_interaction_stress_short (this, space, latt, atom, natoms, pos, stress_short)
	Computes the short-range contribution to the stress tensor the ion-ion energy. More...
subroutine	ion_interaction_oct_m::ewald_3d_stress (this, space, latt, atom, natoms, pos, stress_Ewald)
	Computes the contribution to the stress tensor from the 3D Ewald sum. More...
subroutine	ion_interaction_oct_m::ewald_2d_stress (this, space, latt, atom, natoms, pos, stress_Ewald)
	Computes the contribution to the stress tensor from the 2D Ewald sum. More...
real(real64) function	ion_interaction_oct_m::screening_function_2d (alpha, z_ij, gg_abs, erfc)
	Auxiliary function for the Ewald 2D stress. More...
subroutine, public	ion_interaction_oct_m::ion_interaction_test (space, latt, atom, natoms, pos, lsize, namespace, mc)

Variables
integer, parameter	ion_interaction_oct_m::ion_component_real = 1
integer, parameter	ion_interaction_oct_m::ion_component_self = 2
integer, parameter	ion_interaction_oct_m::ion_component_fourier = 3
integer, parameter	ion_interaction_oct_m::ion_num_components = 3