ewalds.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	ewalds

Functions/Subroutines
subroutine, public	ewalds::ewald_evaluate (ewald_env, ewald_pw, cell, atomic_kind_set, particle_set, local_particles, fg_coulomb, vg_coulomb, pv_g, use_virial, charges, e_coulomb, pv_coulomb)
	computes the potential and the force from the g-space part of the 1/r potential Ref.: J.-P. Hansen, Enrico Fermi School, 1985 Note: Only the positive G-vectors are used in the sum.
subroutine, public	ewalds::ewald_self (ewald_env, cell, atomic_kind_set, local_particles, e_self, e_neut, charges)
	Computes the self interaction from g-space and the neutralizing background.
subroutine, public	ewalds::ewald_self_atom (ewald_env, atomic_kind_set, local_particles, e_self, charges)
	Computes the self interaction per atom.
subroutine, public	ewalds::ewald_print (iw, pot_nonbond, e_gspace, e_self, e_neut, e_bonded)
	...