spme Module Reference

Calculate the electrostatic energy by the Smooth Particle Ewald method. More...

Data Types
interface	get_patch

Functions/Subroutines
subroutine, public	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_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_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_virial (ewald_env, ewald_pw, particle_set, box, mcharge, virial)
	Internal Virial for 1/2 [rho||rho] (rho=mcharge)

Detailed Description

Calculate the electrostatic energy by the Smooth Particle Ewald method.

History

JGH (03-May-2001) : first correctly working version

Author

JGH (21-Mar-2001)

Function/Subroutine Documentation

spme_evaluate()

subroutine, public spme::spme_evaluate	(	type(ewald_environment_type), pointer	ewald_env,
		type(ewald_pw_type), pointer	ewald_pw,
		type(cell_type), pointer	box,
		type(particle_type), dimension(:), intent(in)	particle_set,
		real(kind=dp), dimension(:, :), intent(out)	fg_coulomb,
		real(kind=dp), intent(out)	vg_coulomb,
		real(kind=dp), dimension(:, :), intent(out)	pv_g,
		type(particle_type), dimension(:), optional, pointer	shell_particle_set,
		type(particle_type), dimension(:), optional, pointer	core_particle_set,
		real(kind=dp), dimension(:, :), intent(out), optional	fgshell_coulomb,
		real(kind=dp), dimension(:, :), intent(out), optional	fgcore_coulomb,
		logical, intent(in)	use_virial,
		real(kind=dp), dimension(:), optional, pointer	charges,
		type(atprop_type), pointer	atprop
	)

...

Parameters

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	...

History

JGH (03-May-2001) : SPME with charge definition

Author

JGH (21-Mar-2001)

Definition at line 91 of file spme.F.

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spme_potential()

subroutine, public spme::spme_potential	(	type(ewald_environment_type), pointer	ewald_env,
		type(ewald_pw_type), pointer	ewald_pw,
		type(cell_type), pointer	box,
		type(particle_type), dimension(:), intent(in)	particle_set_a,
		real(kind=dp), dimension(:), intent(in), pointer	charges_a,
		type(particle_type), dimension(:), intent(in)	particle_set_b,
		real(kind=dp), dimension(:), intent(inout)	potential
	)

Calculate the electrostatic potential from particles A (charge A) at positions of particles B.

Parameters

ewald_env	...
ewald_pw	...
box	...
particle_set_a	...
charges_a	...
particle_set_b	...
potential	...

History

JGH (23-Oct-2014) : adapted from SPME evaluate

Author

JGH (23-Oct-2014)

Definition at line 425 of file spme.F.

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spme_forces()

subroutine, public spme::spme_forces	(	type(ewald_environment_type), pointer	ewald_env,
		type(ewald_pw_type), pointer	ewald_pw,
		type(cell_type), pointer	box,
		type(particle_type), dimension(:), intent(in)	particle_set_a,
		real(kind=dp), dimension(:), intent(in), pointer	charges_a,
		type(particle_type), dimension(:), intent(in)	particle_set_b,
		real(kind=dp), dimension(:), intent(in), pointer	charges_b,
		real(kind=dp), dimension(:, :), intent(inout)	forces_b
	)

Calculate the forces on particles B for the electrostatic interaction betrween particles A and B.

Parameters

ewald_env	...
ewald_pw	...
box	...
particle_set_a	...
charges_a	...
particle_set_b	...
charges_b	...
forces_b	...

History

JGH (27-Oct-2014) : adapted from SPME evaluate

Author

JGH (23-Oct-2014)

Definition at line 566 of file spme.F.

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spme_virial()

subroutine, public spme::spme_virial	(	type(ewald_environment_type), pointer	ewald_env,
		type(ewald_pw_type), pointer	ewald_pw,
		type(particle_type), dimension(:), intent(in)	particle_set,
		type(cell_type), pointer	box,
		real(kind=dp), dimension(:), intent(in)	mcharge,
		real(kind=dp), dimension(3, 3), intent(out)	virial
	)

Internal Virial for 1/2 [rho||rho] (rho=mcharge)

Parameters

ewald_env	...
ewald_pw	...
particle_set	...
box	...
mcharge	...
virial	...

Definition at line 718 of file spme.F.

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