MMM2D algorithm for long range coulomb interaction. More...

#include <math.h>
#include <mpi.h>
#include "utils.h"
#include "communication.h"
#include "grid.h"
#include "particle_data.h"
#include "interaction_data.h"
#include "cells.h"
#include "mmm2d.h"
#include "mmm-common.h"
#include "specfunc.h"
#include "integrate.h"
#include "layered.h"

Include dependency graph for mmm2d.c:

Go to the source code of this file.

Defines
#define	LOG_FORCES(x)
	if you define this, the Besselfunctions are calculated up to machine precision, otherwise 10^-14, which should be definitely enough for daily life.
#define	K0 LPK0
#define	K1 LPK1
#define	MAXIMAL_FAR_CUT 100
	Largest reasonable cutoff for far formula.
#define	MAXIMAL_B_CUT 50
	Largest reasonable cutoff for Bessel function.
#define	MAXIMAL_POLYGAMMA 100
	Largest reasonable order of polygamma series.
#define	FARRELPREC 1e-6
	internal relative precision of far formula.
#define	COMPLEX_STEP 16
	number of steps in the complex cutoff table
#define	COMPLEX_FAC (COMPLEX_STEP/(.5 + 0.01))
	map numbers from 0 to 1/2 onto the complex cutoff table (with security margin)
#define	checkpoint(text, p, q, size)

#define	ERROR_LARGE 1
	return codes for MMM2D_tune_near and MMM2D_tune_far
#define	ERROR_BOXL 2
	box too large
#define	ERROR_BESSEL 3
	no reasonable bessel cutoff found
#define	ERROR_POLY 4
	no reasonable polygamma cutoff found
#define	ERROR_FARC 5
	no reasonable cutoff for the far formula found
#define	ERROR_SMALL 6
	cell too small
#define	ERROR_ICL 7
	IC layer requirement.
Product decomposition data organization
For the cell blocks it is assumed that the lower blocks part is in the lower half. This has to have positive sign, so that has to be first.
#define	POQESP 0
#define	POQECP 1
#define	POQESM 2
#define	POQECM 3
#define	PQESSP 0
#define	PQESCP 1
#define	PQECSP 2
#define	PQECCP 3
#define	PQESSM 4
#define	PQESCM 5
#define	PQECSM 6
#define	PQECCM 7
#define	QQEQQP 0
#define	QQEQQM 1
#define	ABEQQP 0
#define	ABEQZP 1
#define	ABEQQM 2
#define	ABEQZM 3
Functions
void	MMM2D_setup_constants ()
MDINLINE void	clear_vec (double *pdc, int size)
	pdc = 0
MDINLINE void	copy_vec (double pdc_d, double pdc_s, int size)
	pdc_d = pdc_s
MDINLINE void	add_vec (double pdc_d, double pdc_s1, double *pdc_s2, int size)
	pdc_d = pdc_s1 + pdc_s2
MDINLINE void	addscale_vec (double pdc_d, double scale, double pdc_s1, double *pdc_s2, int size)
	pdc_d = scale*pdc_s1 + pdc_s2
MDINLINE void	scale_vec (double scale, double *pdc, int size)
	pdc_d = scale*pdc
MDINLINE double *	block (double *p, int index, int size)
MDINLINE double *	blwentry (double *p, int index, int e_size)
MDINLINE double *	abventry (double *p, int index, int e_size)
static void	add_force_contribution (int p, int q)
static double	energy_contribution (int p, int q)
double	MMM2D_add_far (int f, int e)
	the general long range force/energy calculation
void	add_mmm2d_coulomb_pair_force (double charge_factor, double d[3], double dl2, double dl, double force[3])
	pairwise calculated parts of MMM2D force (near neighbors)
MDINLINE double	calc_mmm2d_copy_pair_energy (double d[3])
double	mmm2d_coulomb_pair_energy (double charge_factor, double dv[3], double d2, double d)
	pairwise calculated parts of MMM2D force (near neighbors)
int	MMM2D_set_params (double maxPWerror, double far_cut, double delta_top, double delta_bot)
	set parameters for MMM2D.
int	MMM2D_sanity_checks ()
	check that MMM2D can run with the current parameters
void	MMM2D_init ()
	initialize the MMM2D constants
void	MMM2D_on_resort_particles ()
	if the number of particles has changed (even per node), the particle buffers for the coefficients have to be resized.
void	MMM2D_dielectric_layers_force_contribution ()
	force contribution from dielectric layers
double	MMM2D_dielectric_layers_energy_contribution ()
	energy contribution from dielectric layers
Local functions for the near formula
static void	prepareBernoulliNumbers (int nmax)
	complex evaluation
static int	MMM2D_tune_near (double error)
	cutoff error setup.
void	MMM2D_self_energy ()
	energy of all local particles with their copies
Local functions for the far formula
static void	prepare_scx_cache ()
	sin/cos storage
static void	prepare_scy_cache ()
static void	clear_image_contributions (int size)
	clear the image contributions if there is no dielectric contrast and no image charges
static void	gather_image_contributions (int size)
	gather the informations for the far away image charges
static void	distribute (int size, double fac)
	spread the top/bottom sums
static void	setup_z_force ()
	2 pi \|z\| code
static void	setup_z_energy ()
static void	add_z_force ()
static double	z_energy ()
static void	setup_P (int p, double omega, double fac)
	p=0 per frequency code
static void	add_P_force ()
static double	P_energy (double omega)
static void	setup_Q (int q, double omega, double fac)
	q=0 per frequency code
static void	add_Q_force ()
static double	Q_energy (double omega)
static void	setup_PQ (int p, int q, double omega, double fac)
	p,q <> 0 per frequency code
static void	add_PQ_force (int p, int q, double omega)
static double	PQ_energy (double omega)
static int	MMM2D_tune_far (double error)
	cutoff error setup.
Variables
char const *	mmm2d_errors []
	error messages, see above
static double	part_error
	up to that error the sums in the NF are evaluated
static IntList	besselCutoff = {NULL, 0, 0}
	cutoffs for the bessel sum
static int	complexCutoff [COMPLEX_STEP+1]
	cutoffs for the complex sum
static DoubleList	bon = {NULL, 0, 0}
	bernoulli numbers divided by n
static double	self_energy
MMM2D_struct	mmm2d_params = { 1e100, 10, 1, 0, 0, 1, 1, 1 }
static int	n_localpart = 0
	number of local particles
static double *	partblk = NULL
	temporary buffers for product decomposition
static double *	lclcblk = NULL
	for all local cells including ghosts
static double *	gblcblk = NULL
	collected data from the cells above the top neighbor of a cell rsp.
static double	lclimge [8]
	contribution from the image charges
static SCCache *	scxcache = NULL
	sin/cos caching
static int	n_scxcache
static SCCache *	scycache = NULL
	sin/cos caching
static int	n_scycache

static double	ux
	inverse box dimensions
static double	ux2
static double	uy
static double	uy2
static double	uz

static double	max_near
	maximal z for near formula, minimal z for far formula.
static double	min_far

Detailed Description

MMM2D algorithm for long range coulomb interaction.

For more information about MMM2D, see mmm2d.h.

Definition in file mmm2d.c.

Define Documentation

#define ABEQQM 2

Definition at line 178 of file mmm2d.c.

Referenced by z_energy().

#define ABEQQP 0

Definition at line 176 of file mmm2d.c.

Referenced by setup_z_energy(), and z_energy().

#define ABEQZM 3

Definition at line 179 of file mmm2d.c.

Referenced by z_energy().

#define ABEQZP 1

Definition at line 177 of file mmm2d.c.

Referenced by setup_z_energy(), and z_energy().

#define checkpoint	(	text,
		p,
		q,
		size
	)

Definition at line 538 of file mmm2d.c.

Referenced by add_force_contribution(), and energy_contribution().

#define COMPLEX_FAC (COMPLEX_STEP/(.5 + 0.01))

map numbers from 0 to 1/2 onto the complex cutoff table (with security margin)

Definition at line 97 of file mmm2d.c.

Referenced by add_mmm2d_coulomb_pair_force(), calc_mmm2d_copy_pair_energy(), and MMM2D_tune_near().

#define COMPLEX_STEP 16

number of steps in the complex cutoff table

Definition at line 94 of file mmm2d.c.

Referenced by add_mmm2d_coulomb_pair_force(), calc_mmm2d_copy_pair_energy(), and MMM2D_tune_near().

#define ERROR_BESSEL 3

no reasonable bessel cutoff found

Definition at line 138 of file mmm2d.c.

Referenced by MMM2D_tune_near().

#define ERROR_BOXL 2

box too large

Definition at line 136 of file mmm2d.c.

Referenced by MMM2D_tune_near().

#define ERROR_FARC 5

no reasonable cutoff for the far formula found

Definition at line 142 of file mmm2d.c.

Referenced by MMM2D_tune_far().

#define ERROR_ICL 7

IC layer requirement.

Definition at line 146 of file mmm2d.c.

Referenced by MMM2D_set_params().

#define ERROR_LARGE 1

return codes for MMM2D_tune_near and MMM2D_tune_far

cell too large

Definition at line 134 of file mmm2d.c.

Referenced by MMM2D_tune_near().

#define ERROR_POLY 4

no reasonable polygamma cutoff found

Definition at line 140 of file mmm2d.c.

Referenced by MMM2D_tune_near().

#define ERROR_SMALL 6

cell too small

Definition at line 144 of file mmm2d.c.

Referenced by MMM2D_tune_near().

#define FARRELPREC 1e-6

internal relative precision of far formula.

This controls how many p,q vectors are done at once. This has nothing to do with the effective precision, but rather controls how different values can be we add up without loosing the smallest values. In principle one could choose smaller values, but that would not make things faster

Definition at line 91 of file mmm2d.c.

Referenced by MMM2D_add_far().

#define K0 LPK0

Definition at line 65 of file mmm2d.c.

#define K1 LPK1

Definition at line 66 of file mmm2d.c.

#define LOG_FORCES ( x )

if you define this, the Besselfunctions are calculated up to machine precision, otherwise 10^-14, which should be definitely enough for daily life.

Definition at line 61 of file mmm2d.c.

Referenced by add_P_force(), add_PQ_force(), add_Q_force(), and add_z_force().

#define MAXIMAL_B_CUT 50

Largest reasonable cutoff for Bessel function.

The Bessel functions are quite slow, so do not make too large.

Definition at line 79 of file mmm2d.c.

Referenced by MMM2D_tune_near().

#define MAXIMAL_FAR_CUT 100

Largest reasonable cutoff for far formula.

A double cannot overflow with this value.

Definition at line 75 of file mmm2d.c.

Referenced by MMM2D_tune_far().

#define MAXIMAL_POLYGAMMA 100

Largest reasonable order of polygamma series.

These are pretty fast, so use more of them. Also, the real cutoff is determined at run time, so normally we are faster

Definition at line 84 of file mmm2d.c.

Referenced by MMM2D_tune_near().

#define POQECM 3

Definition at line 162 of file mmm2d.c.

Referenced by add_P_force(), add_Q_force(), P_energy(), Q_energy(), setup_P(), and setup_Q().

#define POQECP 1

Definition at line 160 of file mmm2d.c.

Referenced by add_P_force(), add_Q_force(), P_energy(), Q_energy(), setup_P(), and setup_Q().

#define POQESM 2

Definition at line 161 of file mmm2d.c.

Referenced by add_P_force(), add_Q_force(), P_energy(), Q_energy(), setup_P(), and setup_Q().

#define POQESP 0

Definition at line 159 of file mmm2d.c.

Referenced by add_P_force(), add_Q_force(), P_energy(), Q_energy(), setup_P(), and setup_Q().

#define PQECCM 7

Definition at line 171 of file mmm2d.c.

Referenced by add_PQ_force(), PQ_energy(), and setup_PQ().

#define PQECCP 3

Definition at line 167 of file mmm2d.c.

Referenced by add_PQ_force(), PQ_energy(), and setup_PQ().

#define PQECSM 6

Definition at line 170 of file mmm2d.c.

Referenced by add_PQ_force(), PQ_energy(), and setup_PQ().

#define PQECSP 2

Definition at line 166 of file mmm2d.c.

Referenced by add_PQ_force(), PQ_energy(), and setup_PQ().

#define PQESCM 5

Definition at line 169 of file mmm2d.c.

Referenced by add_PQ_force(), PQ_energy(), and setup_PQ().

#define PQESCP 1

Definition at line 165 of file mmm2d.c.

Referenced by add_PQ_force(), PQ_energy(), and setup_PQ().

#define PQESSM 4

Definition at line 168 of file mmm2d.c.

Referenced by add_PQ_force(), PQ_energy(), and setup_PQ().

#define PQESSP 0

Definition at line 164 of file mmm2d.c.

Referenced by add_PQ_force(), PQ_energy(), and setup_PQ().

#define QQEQQM 1

Definition at line 174 of file mmm2d.c.

Referenced by add_z_force(), and setup_z_force().

#define QQEQQP 0

Definition at line 173 of file mmm2d.c.

Referenced by add_z_force(), and setup_z_force().

Function Documentation

MDINLINE double* abventry	(	double *	p,
		int	index,
		int	e_size
	)

Definition at line 397 of file mmm2d.c.

Referenced by clear_image_contributions(), distribute(), gather_image_contributions(), setup_P(), setup_PQ(), setup_Q(), setup_z_energy(), and setup_z_force().

static void add_force_contribution	(	int	p,
		int	q
	)		`[static]`

Definition at line 1193 of file mmm2d.c.

References add_P_force(), add_PQ_force(), add_Q_force(), add_z_force(), C_2PI, checkpoint, clear_image_contributions(), MMM2D_struct::dielectric_contrast_on, distribute(), gather_image_contributions(), layer_h, setup_P(), setup_PQ(), setup_Q(), setup_z_force(), SQR(), ux, and uy.

Referenced by MMM2D_add_far().

void add_mmm2d_coulomb_pair_force	(	double	charge_factor,
		double	d[3],
		double	dl2,
		double	dl,
		double	force[3]
	)

pairwise calculated parts of MMM2D force (near neighbors)

Definition at line 1511 of file mmm2d.c.

References box_l, C_2PI, COMPLEX_FAC, COMPLEX_STEP, complexCutoff, coulomb, IntList::e, DoubleList::e, ERROR_SPRINTF, i, K0, K1, LPK01(), mod_psi_even(), mod_psi_odd(), IntList::n, n_modPsi, part_error, Coulomb_parameters::prefactor, runtime_error(), ux, ux2, uy, and uy2.

Referenced by add_non_bonded_pair_force(), add_non_bonded_pair_force_iccp3m(), and MMM2D_dielectric_layers_force_contribution().

static void add_P_force ( ) [static]

Definition at line 909 of file mmm2d.c.

References block(), cells, ParticleForce::f, Particle::f, gblcblk, i, LOG_FORCES, ParticleList::n, n_layers, part, ParticleList::part, partblk, POQECM, POQECP, POQESM, POQESP, and this_node.

Referenced by add_force_contribution().

static void add_PQ_force	(	int	p,
		int	q,
		double	omega
	)		`[static]`

Definition at line 1127 of file mmm2d.c.

References block(), C_2PI, cells, ParticleForce::f, Particle::f, gblcblk, i, LOG_FORCES, ParticleList::n, n_layers, part, ParticleList::part, partblk, PQECCM, PQECCP, PQECSM, PQECSP, PQESCM, PQESCP, PQESSM, PQESSP, this_node, ux, and uy.

Referenced by add_force_contribution().

static void add_Q_force ( ) [static]

Definition at line 959 of file mmm2d.c.

References block(), cells, ParticleForce::f, Particle::f, gblcblk, i, LOG_FORCES, ParticleList::n, n_layers, part, ParticleList::part, partblk, POQECM, POQECP, POQESM, POQESP, and this_node.

Referenced by add_force_contribution().

MDINLINE void add_vec	(	double *	pdc_d,
		double *	pdc_s1,
		double *	pdc_s2,
		int	size
	)

pdc_d = pdc_s1 + pdc_s2

Definition at line 359 of file mmm2d.c.

References i.

static void add_z_force ( ) [static]

Definition at line 626 of file mmm2d.c.

References block(), cells, ParticleForce::f, Particle::f, gblcblk, i, LOG_FORCES, ParticleList::n, n_layers, Particle::p, part, ParticleList::part, ParticleProperties::q, QQEQQM, QQEQQP, and this_node.

Referenced by add_force_contribution().

MDINLINE void addscale_vec	(	double *	pdc_d,
		double	scale,
		double *	pdc_s1,
		double *	pdc_s2,
		int	size
	)

pdc_d = scale*pdc_s1 + pdc_s2

Definition at line 367 of file mmm2d.c.

References i.

MDINLINE double* block	(	double *	p,
		int	index,
		int	size
	)

Definition at line 387 of file mmm2d.c.

MDINLINE double* blwentry	(	double *	p,
		int	index,
		int	e_size
	)

Definition at line 392 of file mmm2d.c.

Referenced by clear_image_contributions(), distribute(), gather_image_contributions(), setup_P(), setup_PQ(), setup_Q(), setup_z_energy(), and setup_z_force().

MDINLINE double calc_mmm2d_copy_pair_energy ( double d[3] )

Definition at line 1683 of file mmm2d.c.

References box_l, C_2PI, COMPLEX_FAC, COMPLEX_STEP, complexCutoff, IntList::e, DoubleList::e, K0, M_PI, mod_psi_even(), IntList::n, n_modPsi, part_error, ux, ux2, uy, and uy2.

Referenced by mmm2d_coulomb_pair_energy(), and MMM2D_self_energy().

void clear_image_contributions ( int size ) [static]

clear the image contributions if there is no dielectric contrast and no image charges

Definition at line 404 of file mmm2d.c.

References abventry(), blwentry(), clear_vec(), gblcblk, n_layers, n_nodes, and this_node.

Referenced by add_force_contribution(), and energy_contribution().

MDINLINE void clear_vec	(	double *	pdc,
		int	size
	)

pdc = 0

Definition at line 343 of file mmm2d.c.

References i.

MDINLINE void copy_vec	(	double *	pdc_d,
		double *	pdc_s,
		int	size
	)

pdc_d = pdc_s

Definition at line 351 of file mmm2d.c.

References i.

void distribute	(	int	size,
		double	fac
	)		`[static]`

spread the top/bottom sums

Definition at line 434 of file mmm2d.c.

References abventry(), addscale_vec(), blwentry(), comm_cart, copy_vec(), gblcblk, lclcblk, MPI_DOUBLE, MPI_Recv(), MPI_Send(), n_layers, n_nodes, and this_node.

Referenced by add_force_contribution(), and energy_contribution().

static double energy_contribution	(	int	p,
		int	q
	)		`[static]`

Definition at line 1249 of file mmm2d.c.

References C_2PI, checkpoint, clear_image_contributions(), MMM2D_struct::dielectric_contrast_on, distribute(), gather_image_contributions(), layer_h, P_energy(), PQ_energy(), Q_energy(), setup_P(), setup_PQ(), setup_Q(), setup_z_energy(), SQR(), ux, uy, and z_energy().

Referenced by MMM2D_add_far().

void gather_image_contributions ( int size ) [static]

gather the informations for the far away image charges

Definition at line 416 of file mmm2d.c.

References abventry(), blwentry(), comm_cart, copy_vec(), gblcblk, lclimge, MPI_Allreduce(), MPI_DOUBLE, MPI_SUM, n_layers, n_nodes, and this_node.

Referenced by add_force_contribution(), and energy_contribution().

double MMM2D_add_far	(	int	f,
		int	e
	)

the general long range force/energy calculation

Definition at line 1302 of file mmm2d.c.

References add_force_contribution(), box_l, C_2PI, energy_contribution(), MMM2D_struct::far_cut, MMM2D_struct::far_cut2, FARRELPREC, free, malloc, n_scxcache, n_scycache, prepare_scx_cache(), prepare_scy_cache(), self_energy, SQR(), ux, ux2, uy2, and uz.

Referenced by MMM2D_add_far_force(), and MMM2D_far_energy().

double mmm2d_coulomb_pair_energy	(	double	charge_factor,
		double	dv[3],
		double	d2,
		double	d
	)

pairwise calculated parts of MMM2D force (near neighbors)

Definition at line 1796 of file mmm2d.c.

References calc_mmm2d_copy_pair_energy(), coulomb, and Coulomb_parameters::prefactor.

Referenced by add_non_bonded_pair_energy(), and MMM2D_dielectric_layers_energy_contribution().

double MMM2D_dielectric_layers_energy_contribution ( )

energy contribution from dielectric layers

Definition at line 2022 of file mmm2d.c.

References box_l, C_2PI, cells, coulomb, MMM2D_struct::delta_mid_bot, MMM2D_struct::delta_mid_top, MMM2D_struct::dielectric_contrast_on, i, layered_get_mi_vector(), mmm2d_coulomb_pair_energy(), ParticleList::n, n_layers, n_nodes, ParticlePosition::p, Particle::p, ParticleList::part, Coulomb_parameters::prefactor, ParticleProperties::q, Particle::r, sqrlen(), this_node, ux, and uy.

Referenced by calc_long_range_energies().

void MMM2D_dielectric_layers_force_contribution ( )

force contribution from dielectric layers

Definition at line 1962 of file mmm2d.c.

References add_mmm2d_coulomb_pair_force(), box_l, cells, MMM2D_struct::delta_mid_bot, MMM2D_struct::delta_mid_top, MMM2D_struct::dielectric_contrast_on, ParticleForce::f, Particle::f, i, layered_get_mi_vector(), ParticleList::n, n_layers, n_nodes, ParticlePosition::p, Particle::p, ParticleList::part, ParticleProperties::q, Particle::r, sqrlen(), and this_node.

Referenced by calc_long_range_forces(), and calc_long_range_forces_iccp3m().

void MMM2D_init ( )

initialize the MMM2D constants

Definition at line 1910 of file mmm2d.c.

References cell_structure, CELL_STRUCTURE_LAYERED, CELL_STRUCTURE_NSQUARE, coulomb, COULOMB_NONE, MMM2D_struct::dielectric_contrast_on, err, ERROR_SPRINTF, MMM2D_struct::far_calculated, MMM2D_struct::far_cut, MMM2D_struct::maxPWerror, Coulomb_parameters::method, mmm2d_errors, MMM2D_sanity_checks(), MMM2D_setup_constants(), MMM2D_tune_far(), MMM2D_tune_near(), n_nodes, runtime_error(), and CellStructure::type.

Referenced by on_boxl_change(), on_cell_structure_change(), and on_coulomb_change().

void MMM2D_on_resort_particles ( )

if the number of particles has changed (even per node), the particle buffers for the coefficients have to be resized.

Definition at line 1944 of file mmm2d.c.

References cell_structure, CELL_STRUCTURE_LAYERED, cells_get_n_particles(), MMM2D_struct::far_cut, gblcblk, lclcblk, MMM2D_self_energy(), n_cells, n_scxcache, n_scycache, partblk, realloc, scxcache, scycache, CellStructure::type, ux, and uy.

Referenced by on_resort_particles().

int MMM2D_sanity_checks ( )

check that MMM2D can run with the current parameters

Definition at line 1891 of file mmm2d.c.

References cell_structure, CELL_STRUCTURE_LAYERED, CELL_STRUCTURE_NSQUARE, ERROR_SPRINTF, PERIODIC, runtime_error(), and CellStructure::type.

Referenced by check_obs_calc_initialized(), and MMM2D_init().

void MMM2D_self_energy ( )

energy of all local particles with their copies

Definition at line 1807 of file mmm2d.c.

References calc_mmm2d_copy_pair_energy(), CellPList::cell, coulomb, i, local_cells, CellPList::n, ParticleList::n, part, ParticleList::part, Coulomb_parameters::prefactor, self_energy, and SQR().

Referenced by MMM2D_on_resort_particles().

int MMM2D_set_params	(	double	maxPWerror,
		double	far_cut,
		double	delta_top,
		double	delta_mid
	)

set parameters for MMM2D.

This assumes that the particles do NOT leave the box. For the near formula (nsquared cell structure), precision might be lost, while the far formula might have problems with overflows.

Parameters:

maxPWerror	the maximal error for the pairwise interactions. Both for potential and force components. The potential is therefore always slightly more precise
far_cut	sets the cutoff for the far formula in inverse lengths. If -1, the far cutoff is determined by maxPWerror. Manual setting is probably only good for testing
delta_top	dielectric contrast at top of the simulation box
delta_mid	dielectric contrast in the middle of the simulation box

Definition at line 1835 of file mmm2d.c.

References cell_structure, CELL_STRUCTURE_LAYERED, CELL_STRUCTURE_NSQUARE, coulomb, COULOMB_MMM2D, MMM2D_struct::delta_mid_bot, MMM2D_struct::delta_mid_top, MMM2D_struct::delta_mult, MMM2D_struct::dielectric_contrast_on, err, ERROR_ICL, ES_ERROR, ES_OK, MMM2D_struct::far_calculated, MMM2D_struct::far_cut, MMM2D_struct::far_cut2, MMM2D_struct::maxPWerror, Coulomb_parameters::method, MMM2D_setup_constants(), MMM2D_tune_far(), MMM2D_tune_near(), mpi_bcast_coulomb_params(), n_nodes, SQR(), and CellStructure::type.

Referenced by tclcommand_inter_coulomb_parse_mmm2d().

void MMM2D_setup_constants ( )

Definition at line 262 of file mmm2d.c.

References box_l, cell_structure, CELL_STRUCTURE_LAYERED, CELL_STRUCTURE_NSQUARE, errexit(), layer_h, max_near, min_far, skin, this_node, CellStructure::type, ux, ux2, uy, uy2, and uz.

Referenced by MMM2D_init(), and MMM2D_set_params().

static int MMM2D_tune_far ( double error ) [static]

cutoff error setup.

Returns error code

Definition at line 1373 of file mmm2d.c.

References C_2PI, dmin(), err, ERROR_FARC, MMM2D_struct::far_cut, MMM2D_struct::far_cut2, layer_h, M_PI, MAXIMAL_FAR_CUT, min_far, SQR(), ux, and uy.

Referenced by MMM2D_init(), and MMM2D_set_params().

static int MMM2D_tune_near ( double error ) [static]

cutoff error setup.

Returns error code

Definition at line 1397 of file mmm2d.c.

References box_l, C_2PI, COMPLEX_FAC, COMPLEX_STEP, complexCutoff, create_mod_psi_up_to(), dmax(), IntList::e, err, ERROR_BESSEL, ERROR_BOXL, ERROR_LARGE, ERROR_POLY, ERROR_SMALL, i, K1, M_PI, M_SQRT2, max_near, MAXIMAL_B_CUT, MAXIMAL_POLYGAMMA, min_far, mod_psi_even(), IntList::n, part_error, prepareBernoulliNumbers(), realloc_intlist(), SQR(), ux, and uy.

Referenced by MMM2D_init(), and MMM2D_set_params().

static double P_energy ( double omega ) [static]

Definition at line 938 of file mmm2d.c.

References block(), cells, gblcblk, i, ParticleList::n, n_layers, partblk, POQECM, POQECP, POQESM, and POQESP.

Referenced by energy_contribution().

static double PQ_energy ( double omega ) [static]

Definition at line 1167 of file mmm2d.c.

References block(), cells, gblcblk, ParticleList::n, n_layers, partblk, PQECCM, PQECCP, PQECSM, PQECSP, PQESCM, PQESCP, PQESSM, and PQESSP.

Referenced by energy_contribution().

static void prepare_scx_cache ( ) [static]

sin/cos storage

Definition at line 290 of file mmm2d.c.

References C_2PI, cells, i, ParticleList::n, n_layers, n_localpart, n_scxcache, ParticlePosition::p, part, ParticleList::part, Particle::r, scxcache, and ux.

Referenced by MMM2D_add_far().

static void prepare_scy_cache ( ) [static]

Definition at line 313 of file mmm2d.c.

References C_2PI, cells, i, ParticleList::n, n_layers, n_localpart, n_scycache, ParticlePosition::p, part, ParticleList::part, Particle::r, scycache, and uy.

Referenced by MMM2D_add_far().

static void prepareBernoulliNumbers ( int nmax ) [static]

complex evaluation

Definition at line 1469 of file mmm2d.c.

References DoubleList::e, DoubleList::n, realloc_doublelist(), and uy.

Referenced by MMM2D_tune_near().

static double Q_energy ( double omega ) [static]

Definition at line 988 of file mmm2d.c.

References block(), cells, gblcblk, i, ParticleList::n, n_layers, partblk, POQECM, POQECP, POQESM, and POQESP.

Referenced by energy_contribution().

MDINLINE void scale_vec	(	double	scale,
		double *	pdc,
		int	size
	)

pdc_d = scale*pdc

Definition at line 375 of file mmm2d.c.

References i.

static void setup_P	(	int	p,
		double	omega,
		double	fac
	)		`[static]`

p=0 per frequency code

Definition at line 703 of file mmm2d.c.

References abventry(), add_vec(), block(), blwentry(), box_l, cells, clear_vec(), coulomb, MMM2D_struct::delta_mid_bot, MMM2D_struct::delta_mid_top, MMM2D_struct::delta_mult, MMM2D_struct::dielectric_contrast_on, i, layer_h, lclcblk, lclimge, M_PI, my_left, ParticleList::n, n_layers, n_nodes, Particle::p, part, ParticleList::part, partblk, POQECM, POQECP, POQESM, POQESP, Coulomb_parameters::prefactor, ParticleProperties::q, scale_vec(), scxcache, this_node, ux, and uy.

Referenced by add_force_contribution(), and energy_contribution().

static void setup_PQ	(	int	p,
		int	q,
		double	omega,
		double	fac
	)		`[static]`

p,q <> 0 per frequency code

Definition at line 1015 of file mmm2d.c.

References abventry(), add_vec(), block(), blwentry(), box_l, cells, clear_vec(), coulomb, MMM2D_struct::delta_mid_bot, MMM2D_struct::delta_mid_top, MMM2D_struct::delta_mult, MMM2D_struct::dielectric_contrast_on, i, layer_h, lclcblk, lclimge, M_PI, my_left, ParticleList::n, n_layers, n_localpart, n_nodes, Particle::p, part, ParticleList::part, partblk, PQECCM, PQECCP, PQECSM, PQECSP, PQESCM, PQESCP, PQESSM, PQESSP, Coulomb_parameters::prefactor, ParticleProperties::q, scale_vec(), scxcache, scycache, this_node, ux, and uy.

Referenced by add_force_contribution(), and energy_contribution().

static void setup_Q	(	int	q,
		double	omega,
		double	fac
	)		`[static]`

q=0 per frequency code

Definition at line 812 of file mmm2d.c.

References abventry(), add_vec(), block(), blwentry(), box_l, cells, clear_vec(), coulomb, MMM2D_struct::delta_mid_bot, MMM2D_struct::delta_mid_top, MMM2D_struct::delta_mult, MMM2D_struct::dielectric_contrast_on, i, layer_h, lclcblk, lclimge, M_PI, my_left, ParticleList::n, n_layers, n_nodes, Particle::p, part, ParticleList::part, partblk, POQECM, POQECP, POQESM, POQESP, Coulomb_parameters::prefactor, ParticleProperties::q, scale_vec(), scycache, this_node, ux, and uy.

Referenced by add_force_contribution(), and energy_contribution().

static void setup_z_energy ( ) [static]

Definition at line 648 of file mmm2d.c.

References ABEQQP, ABEQZP, abventry(), blwentry(), C_2PI, cells, clear_vec(), copy_vec(), coulomb, i, lclcblk, ParticleList::n, n_layers, n_nodes, ParticlePosition::p, Particle::p, part, ParticleList::part, Coulomb_parameters::prefactor, ParticleProperties::q, Particle::r, scale_vec(), this_node, ux, and uy.

Referenced by energy_contribution().

static void setup_z_force ( ) [static]

2 pi |z| code

Definition at line 545 of file mmm2d.c.

References abventry(), blwentry(), C_2PI, cells, clear_vec(), coulomb, MMM2D_struct::delta_mid_bot, MMM2D_struct::delta_mid_top, MMM2D_struct::delta_mult, MMM2D_struct::dielectric_contrast_on, i, lclcblk, lclimge, ParticleList::n, n_layers, n_nodes, Particle::p, part, ParticleList::part, Coulomb_parameters::prefactor, ParticleProperties::q, QQEQQM, QQEQQP, scale_vec(), this_node, ux, and uy.

Referenced by add_force_contribution().

static double z_energy ( ) [static]

Definition at line 680 of file mmm2d.c.

References ABEQQM, ABEQQP, ABEQZM, ABEQZP, block(), cells, gblcblk, i, ParticleList::n, n_layers, ParticlePosition::p, Particle::p, part, ParticleList::part, ParticleProperties::q, and Particle::r.

Referenced by energy_contribution().

Variable Documentation

IntList besselCutoff = {NULL, 0, 0} [static]

cutoffs for the bessel sum

Definition at line 107 of file mmm2d.c.

DoubleList bon = {NULL, 0, 0} [static]

bernoulli numbers divided by n

Definition at line 112 of file mmm2d.c.

int complexCutoff[COMPLEX_STEP+1] [static]

cutoffs for the complex sum

Definition at line 110 of file mmm2d.c.

Referenced by add_mmm2d_coulomb_pair_force(), calc_mmm2d_copy_pair_energy(), and MMM2D_tune_near().

double* gblcblk = NULL [static]

collected data from the cells above the top neighbor of a cell rsp.

below the bottom neighbor (P=below, M=above, as the signs in the exp).

Definition at line 193 of file mmm2d.c.

Referenced by add_P_force(), add_PQ_force(), add_Q_force(), add_z_force(), clear_image_contributions(), distribute(), gather_image_contributions(), MMM2D_on_resort_particles(), P_energy(), PQ_energy(), Q_energy(), and z_energy().

double* lclcblk = NULL [static]

for all local cells including ghosts

Definition at line 189 of file mmm2d.c.

Referenced by distribute(), MMM2D_on_resort_particles(), setup_P(), setup_PQ(), setup_Q(), setup_z_energy(), and setup_z_force().

double lclimge[8] [static]

contribution from the image charges

Definition at line 196 of file mmm2d.c.

Referenced by gather_image_contributions(), setup_P(), setup_PQ(), setup_Q(), and setup_z_force().

double max_near [static]

maximal z for near formula, minimal z for far formula.

Is identical in the theory, but with the verlet tricks this is no longer true, the skin has to be added/subtracted

Definition at line 123 of file mmm2d.c.

Referenced by MMM2D_setup_constants(), and MMM2D_tune_near().

double min_far

Definition at line 123 of file mmm2d.c.

Referenced by MMM2D_setup_constants(), MMM2D_tune_far(), and MMM2D_tune_near().

char const* mmm2d_errors[]

Initial value:

 {
   "ok",
   "Layer height too large for MMM2D near formula, increase n_layers",
   "box_l[1]/box_l[0] too large for MMM2D near formula, please exchange x and y",
   "Could find not reasonable Bessel cutoff. Please decrease n_layers or the error bound",
   "Could find not reasonable Polygamma cutoff. Consider exchanging x and y",
   "Far cutoff too large, decrease the error bound",
   "Layer height too small for MMM2D far formula, decrease n_layers or skin",
   "IC requires layered cellsystem with more than 3 layers",
}

error messages, see above

Definition at line 41 of file mmm2d.c.

Referenced by MMM2D_init(), and tclcommand_inter_coulomb_parse_mmm2d().

MMM2D_struct mmm2d_params = { 1e100, 10, 1, 0, 0, 1, 1, 1 }

Definition at line 129 of file mmm2d.c.

Referenced by mpi_bcast_coulomb_params_slave(), and tclprint_to_result_MMM2D().

int n_localpart = 0 [static]

number of local particles

Definition at line 184 of file mmm2d.c.

Referenced by prepare_scx_cache(), prepare_scy_cache(), and setup_PQ().

int n_scxcache [static]

Definition at line 204 of file mmm2d.c.