(8372b98a) · Commits · 郑智淋 / lammps

src/KSPACE/ewald.cpp

+11 −9

Original line number	Diff line number	Diff line
		@@ -18,6 +18,7 @@
		#include "mpi.h"
		#include "stdlib.h"
		#include "stdio.h"
		#include "string.h"
		#include "math.h"
		#include "ewald.h"
		#include "atom.h"
		@@ -97,10 +98,12 @@ void Ewald::init()
		// extract short-range Coulombic cutoff from pair style

		qqrd2e = force->qqrd2e;
		scale = 1.0;

		if (force->pair == NULL)
		error->all("KSpace style is incompatible with Pair style");
		double p_cutoff = (double ) force->pair->extract("cut_coul");
		int itmp;
		double p_cutoff = (double ) force->pair->extract("cut_coul",itmp);
		if (p_cutoff == NULL)
		error->all("KSpace style is incompatible with Pair style");
		double cutoff = *p_cutoff;
		@@ -270,9 +273,9 @@ void Ewald::compute(int eflag, int vflag)
		// convert E-field to force

		for (i = 0; i < nlocal; i++) {
		f[i][0] += qqrd2eq[i]ek[i][0];
		f[i][1] += qqrd2eq[i]ek[i][1];
		f[i][2] += qqrd2eq[i]ek[i][2];
		f[i][0] += qqrd2escale q[i]*ek[i][0];
		f[i][1] += qqrd2escale q[i]*ek[i][1];
		f[i][2] += qqrd2escale q[i]*ek[i][2];
		}

		// energy if requested
		@@ -284,7 +287,7 @@ void Ewald::compute(int eflag, int vflag)
		PI = 4.0*atan(1.0);
		energy -= g_ewald*qsqsum/1.772453851 +
		0.5PIqsumqsum / (g_ewaldg_ewald*volume);
		energy *= qqrd2e;
		energy = qqrd2escale;
		}

		// virial if requested
		@@ -295,11 +298,10 @@ void Ewald::compute(int eflag, int vflag)
		uk = ug[k] * (sfacrl_all[k]sfacrl_all[k] + sfacim_all[k]sfacim_all[k]);
		for (n = 0; n < 6; n++) virial[n] += uk*vg[k][n];
		}
		for (n = 0; n < 6; n++) virial[n] *= qqrd2e;
		for (n = 0; n < 6; n++) virial[n] = qqrd2escale;
		}

		if (slabflag) slabcorr(eflag);

		}

		/* ---------------------------------------------------------------------- */
		@@ -820,14 +822,14 @@ void Ewald::slabcorr(int eflag)

		double e_slabcorr = 2.0PIdipole_all*dipole_all/volume;

		if (eflag) energy += qqrd2e*e_slabcorr;
		if (eflag) energy += qqrd2escale e_slabcorr;

		// add on force corrections

		double ffact = -4.0PIdipole_all/volume;
		double **f = atom->f;

		for (int i = 0; i < nlocal; i++) f[i][2] += qqrd2eq[i]ffact;
		for (int i = 0; i < nlocal; i++) f[i][2] += qqrd2escale q[i]*ffact;
		}

		/* ----------------------------------------------------------------------

src/KSPACE/pair_born_coul_long.cpp

+2 −1

Original line number	Diff line number	Diff line
		@@ -497,8 +497,9 @@ double PairBornCoulLong::single(int i, int j, int itype, int jtype,

		/* ---------------------------------------------------------------------- */

		void PairBornCoulLong::extract(char str)
		void PairBornCoulLong::extract(char str, int &dim)
		{
		dim = 0;
		if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
		return NULL;
		}

src/KSPACE/pair_born_coul_long.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -38,7 +38,7 @@ class PairBornCoulLong : public Pair {
		void write_restart_settings(FILE *);
		void read_restart_settings(FILE *);
		double single(int, int, int, int, double, double, double, double &);
		void extract(char );
		void extract(char , int &);

		private:
		double cut_lj_global;

src/KSPACE/pair_buck_coul_long.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -437,9 +437,9 @@ double PairBuckCoulLong::single(int i, int j, int itype, int jtype,

		/* ---------------------------------------------------------------------- */

		void PairBuckCoulLong::extract(char str)
		void PairBuckCoulLong::extract(char str, int &dim)
		{
		dim = 0;
		if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
		return NULL;
		}

src/KSPACE/pair_buck_coul_long.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -38,7 +38,7 @@ class PairBuckCoulLong : public Pair {
		void write_restart_settings(FILE *);
		void read_restart_settings(FILE *);
		double single(int, int, int, int, double, double, double, double &);
		void extract(char );
		void extract(char , int &);

		private:
		double cut_lj_global;

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