spme.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
interface	spme::get_patch

Modules
module	spme
	Calculate the electrostatic energy by the Smooth Particle Ewald method.

Functions/Subroutines
subroutine, public	spme::spme_evaluate (ewald_env, ewald_pw, box, particle_set, fg_coulomb, vg_coulomb, pv_g, shell_particle_set, core_particle_set, fgshell_coulomb, fgcore_coulomb, use_virial, charges, atprop)
	...
subroutine, public	spme::spme_potential (ewald_env, ewald_pw, box, particle_set_a, charges_a, particle_set_b, potential)
	Calculate the electrostatic potential from particles A (charge A) at positions of particles B.
subroutine, public	spme::spme_forces (ewald_env, ewald_pw, box, particle_set_a, charges_a, particle_set_b, charges_b, forces_b)
	Calculate the forces on particles B for the electrostatic interaction betrween particles A and B.
subroutine, public	spme::spme_virial (ewald_env, ewald_pw, particle_set, box, mcharge, virial)
	Internal Virial for 1/2 [rho||rho] (rho=mcharge)