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make coulomb part of lj/class2/coul/long/cs consistent with lj/cut/coul/long

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This commit is contained in:
Axel Kohlmeyer
2020-04-14 21:55:24 -04:00
parent 03634b12df
commit 8a6664eb4c
2 changed files with 33 additions and 49 deletions
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74
src/CORESHELL/pair_lj_class2_coul_long_cs.cpp
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@ -12,33 +12,21 @@
------------------------------------------------------------------------- */
#include "pair_lj_class2_coul_long_cs.h"
#include <mpi.h>
#include <cmath>
#include <cstring>
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "kspace.h"
#include "update.h"
#include "respa.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
#include "utils.h"
using namespace LAMMPS_NS;
using namespace MathConst;
#define EWALD_F 1.12837917
#define EWALD_P 0.3275911
#define A1 0.254829592
#define A2 -0.284496736
#define A3 1.421413741
#define A4 -1.453152027
#define A5 1.061405429
#define EWALD_P 9.95473818e-1
#define B0 -0.1335096380159268
#define B1 -2.57839507e-1
#define B2 -1.37203639e-1
#define B3 -8.88822059e-3
#define B4 -5.80844129e-3
#define B5 1.14652755e-1
#define EPSILON 1.0e-20
#define EPS_EWALD 1.0e-6
@ -49,7 +37,7 @@ using namespace MathConst;
PairLJClass2CoulLongCS::PairLJClass2CoulLongCS(LAMMPS *lmp) : PairLJClass2CoulLong(lmp)
{
ewaldflag = pppmflag = 1;
respa_enable = 1;
respa_enable = 0; // TODO: r-RESPA handling is inconsistent and thus disabled until fixed
writedata = 1;
ftable = NULL;
}
@ -62,7 +50,7 @@ void PairLJClass2CoulLongCS::compute(int eflag, int vflag)
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
double fraction,table;
double rsq,r,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj;
double grij,expm2,prefactor,t,erfc;
double grij,expm2,prefactor,t,erfc,u;
double factor_coul,factor_lj;
int *ilist,*jlist,*numneigh,**firstneigh;
@ -111,7 +99,6 @@ void PairLJClass2CoulLongCS::compute(int eflag, int vflag)
if (rsq < cutsq[itype][jtype]) {
rsq += EPSILON; // Add Epsilon for case: r = 0; Interaction must be removed by special bond;
r2inv = 1.0/rsq;
if (rsq < cut_coulsq) {
if (!ncoultablebits || rsq <= tabinnersq) {
r = sqrt(rsq);
@ -123,7 +110,8 @@ void PairLJClass2CoulLongCS::compute(int eflag, int vflag)
grij = g_ewald * (r+EPS_EWALD);
expm2 = exp(-grij*grij);
t = 1.0 / (1.0 + EWALD_P*grij);
erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
u = 1.0 - t;
erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2;
prefactor /= (r+EPS_EWALD);
forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - (1.0-factor_coul));
// Additionally r2inv needs to be accordingly modified since the later
@ -133,7 +121,8 @@ void PairLJClass2CoulLongCS::compute(int eflag, int vflag)
grij = g_ewald * r;
expm2 = exp(-grij*grij);
t = 1.0 / (1.0 + EWALD_P*grij);
erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
u = 1.0 - t;
erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2;
prefactor /= r;
forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
}
@ -260,8 +249,8 @@ void PairLJClass2CoulLongCS::compute_inner()
jtype = type[j];
if (rsq < cut_ljsq[itype][jtype]) {
rinv = sqrt(r2inv);
r3inv = r2inv*rinv;
rinv = sqrt(r2inv);
r3inv = r2inv*rinv;
r6inv = r3inv*r3inv;
forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
} else forcelj = 0.0;
@ -352,8 +341,8 @@ void PairLJClass2CoulLongCS::compute_middle()
jtype = type[j];
if (rsq < cut_ljsq[itype][jtype]) {
rinv = sqrt(r2inv);
r3inv = r2inv*rinv;
rinv = sqrt(r2inv);
r3inv = r2inv*rinv;
r6inv = r3inv*r3inv;
forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
} else forcelj = 0.0;
@ -389,7 +378,7 @@ void PairLJClass2CoulLongCS::compute_outer(int eflag, int vflag)
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
double fraction,table;
double r,rinv,r2inv,r3inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
double grij,expm2,prefactor,t,erfc;
double grij,expm2,prefactor,t,erfc,u;
double rsw;
int *ilist,*jlist,*numneigh,**firstneigh;
double rsq;
@ -444,7 +433,6 @@ void PairLJClass2CoulLongCS::compute_outer(int eflag, int vflag)
jtype = type[j];
if (rsq < cutsq[itype][jtype]) {
rsq += EPSILON; // Add Epsilon for case: r = 0; Interaction must be removed by special bond;
r2inv = 1.0/rsq;
if (rsq < cut_coulsq) {
@ -453,7 +441,8 @@ void PairLJClass2CoulLongCS::compute_outer(int eflag, int vflag)
grij = g_ewald * r;
expm2 = exp(-grij*grij);
t = 1.0 / (1.0 + EWALD_P*grij);
erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
u = 1. - t;
erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2;
prefactor = qqrd2e * qtmp*q[j]/r;
forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - 1.0);
if (rsq > cut_in_off_sq) {
@ -486,9 +475,9 @@ void PairLJClass2CoulLongCS::compute_outer(int eflag, int vflag)
} else forcecoul = 0.0;
if (rsq < cut_ljsq[itype][jtype] && rsq > cut_in_off_sq) {
rinv = sqrt(r2inv);
r3inv = r2inv*rinv;
r6inv = r3inv*r3inv;
rinv = sqrt(r2inv);
r3inv = r2inv*rinv;
r6inv = r3inv*r3inv;
forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
if (rsq < cut_in_on_sq) {
rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
@ -524,9 +513,9 @@ void PairLJClass2CoulLongCS::compute_outer(int eflag, int vflag)
} else ecoul = 0.0;
if (rsq < cut_ljsq[itype][jtype]) {
rinv = sqrt(r2inv);
r3inv = r2inv*rinv;
r6inv = r3inv*r3inv;
rinv = sqrt(r2inv);
r3inv = r2inv*rinv;
r6inv = r3inv*r3inv;
evdwl = r6inv*(lj3[itype][jtype]*r3inv-lj4[itype][jtype]) -
offset[itype][jtype];
evdwl *= factor_lj;
@ -551,13 +540,13 @@ void PairLJClass2CoulLongCS::compute_outer(int eflag, int vflag)
if (rsq <= cut_in_off_sq) {
rinv = sqrt(r2inv);
r3inv = r2inv*rinv;
r6inv = r3inv*r3inv;
r3inv = r2inv*rinv;
r6inv = r3inv*r3inv;
forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
} else if (rsq <= cut_in_on_sq) {
rinv = sqrt(r2inv);
r3inv = r2inv*rinv;
r6inv = r3inv*r3inv;
rinv = sqrt(r2inv);
r3inv = r2inv*rinv;
r6inv = r3inv*r3inv;
forcelj = r6inv * (lj1[itype][jtype]*r3inv - lj2[itype][jtype]);
}
fpair = (forcecoul + factor_lj*forcelj) * r2inv;
@ -570,4 +559,3 @@ void PairLJClass2CoulLongCS::compute_outer(int eflag, int vflag)
}
}

8
src/CORESHELL/pair_lj_cut_coul_long_cs.cpp
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@ -41,7 +41,7 @@ using namespace LAMMPS_NS;
PairLJCutCoulLongCS::PairLJCutCoulLongCS(LAMMPS *lmp) : PairLJCutCoulLong(lmp)
{
ewaldflag = pppmflag = 1;
respa_enable = 1;
respa_enable = 0; // TODO: r-RESPA handling is inconsistent and thus disabled until fixed
writedata = 1;
ftable = NULL;
qdist = 0.0;
@ -173,7 +173,6 @@ void PairLJCutCoulLongCS::compute(int eflag, int vflag)
}
if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
} else ecoul = 0.0;
if (rsq < cut_ljsq[itype][jtype]) {
evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
offset[itype][jtype];
@ -433,7 +432,6 @@ void PairLJCutCoulLongCS::compute_outer(int eflag, int vflag)
jtype = type[j];
if (rsq < cutsq[itype][jtype]) {
rsq += EPSILON; // Add Epsilon for case: r = 0; Interaction must be removed by special bond;
r2inv = 1.0/rsq;
if (rsq < cut_coulsq) {
@ -442,9 +440,8 @@ void PairLJCutCoulLongCS::compute_outer(int eflag, int vflag)
grij = g_ewald * r;
expm2 = exp(-grij*grij);
t = 1.0 / (1.0 + EWALD_P*grij);
u = 1. - t;
u = 1. - t;
erfc = t * (1.+u*(B0+u*(B1+u*(B2+u*(B3+u*(B4+u*B5)))))) * expm2;
//erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
prefactor = qqrd2e * qtmp*q[j]/r;
forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - 1.0);
if (rsq > cut_in_off_sq) {
@ -543,7 +540,6 @@ void PairLJCutCoulLongCS::compute_outer(int eflag, int vflag)
r6inv = r2inv*r2inv*r2inv;
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
}
fpair = (forcecoul + factor_lj*forcelj) * r2inv;
}