replace variable length arrays with std::vector (47b0c77d) · Commits · 郑智淋 / lammps

src/USER-SMTBQ/pair_smtbq.cpp

+16 −17

Original line number	Diff line number	Diff line
		@@ -42,6 +42,7 @@
		#include <cstdio>
		#include <cstdlib>
		#include <cstring>
		#include <vector>
		#include "pair_smtbq.h"
		#include "atom.h"
		#include "comm.h"
		@@ -2539,10 +2540,10 @@ void PairSMTBQ::Charge()
		// ---------------------------


		double enegtotall[nteam+1],enegchkall[nteam+1],enegmaxall[nteam+1],qtota[nteam+1],qtotc[nteam+1];
		double qtotcll[nteam+1],qtotall[nteam+1];
		double sigmaa[nteam+1],sigmac[nteam+1],sigmaall[nteam+1],sigmacll[nteam+1];
		int end[nteam+1], nQEq[nteam+1],nQEqc[nteam+1],nQEqa[nteam+1];
		std::vector<double> enegtotall(nteam+1),enegchkall(nteam+1),enegmaxall(nteam+1);
		std::vector<double> qtotcll(nteam+1),qtotall(nteam+1),qtota(nteam+1),qtotc(nteam+1);
		std::vector<double> sigmaa(nteam+1),sigmac(nteam+1),sigmaall(nteam+1),sigmacll(nteam+1);
		std::vector<int> end(nteam+1), nQEq(nteam+1),nQEqc(nteam+1),nQEqa(nteam+1);


		iloop = 0;
		@@ -2553,9 +2554,7 @@ void PairSMTBQ::Charge()
		dtq = 0.0006; // 0.0006
		dtq2 = 0.5dtqdtq/qmass;

		double enegchk[nteam+1];
		double enegtot[nteam+1];
		double enegmax[nteam+1];
		std::vector<double> enegchk(nteam+1),enegtot(nteam+1),enegmax(nteam+1);



		@@ -2580,12 +2579,12 @@ void PairSMTBQ::Charge()
		if (itype == 0) { qtota[gp] += q[i]; nQEqa[gp] += 1; }
		}

		MPI_Allreduce(nQEq,nQEqall,nteam+1,MPI_INT,MPI_SUM,world);
		MPI_Allreduce(nQEqc,nQEqcall,nteam+1,MPI_INT,MPI_SUM,world);
		MPI_Allreduce(nQEqa,nQEqaall,nteam+1,MPI_INT,MPI_SUM,world);
		MPI_Allreduce(nQEq.data(),nQEqall,nteam+1,MPI_INT,MPI_SUM,world);
		MPI_Allreduce(nQEqc.data(),nQEqcall,nteam+1,MPI_INT,MPI_SUM,world);
		MPI_Allreduce(nQEqa.data(),nQEqaall,nteam+1,MPI_INT,MPI_SUM,world);

		MPI_Allreduce(qtotc,qtotcll,nteam+1,MPI_DOUBLE,MPI_SUM,world);
		MPI_Allreduce(qtota,qtotall,nteam+1,MPI_DOUBLE,MPI_SUM,world);
		MPI_Allreduce(qtotc.data(),qtotcll.data(),nteam+1,MPI_DOUBLE,MPI_SUM,world);
		MPI_Allreduce(qtota.data(),qtotall.data(),nteam+1,MPI_DOUBLE,MPI_SUM,world);
		MPI_Allreduce(&qtot,&qtotll,1,MPI_DOUBLE,MPI_SUM,world);


		@@ -2704,8 +2703,8 @@ void PairSMTBQ::Charge()

		} // Boucle local

		MPI_Allreduce(enegchk,enegchkall,nteam+1,MPI_DOUBLE,MPI_SUM,world);
		MPI_Allreduce(enegmax,enegmaxall,nteam+1,MPI_DOUBLE,MPI_MAX,world);
		MPI_Allreduce(enegchk.data(),enegchkall.data(),nteam+1,MPI_DOUBLE,MPI_SUM,world);
		MPI_Allreduce(enegmax.data(),enegmaxall.data(),nteam+1,MPI_DOUBLE,MPI_MAX,world);


		for (gp = 0; gp < nteam+1; gp++) {
		@@ -2793,8 +2792,8 @@ void PairSMTBQ::Charge()
		if (itype == 1) sigmac[gp] += (q[i]-TransfAll[gp+cluster])*(q[i]-TransfAll[gp+cluster]);
		}

		MPI_Allreduce(sigmaa,sigmaall,nteam+1,MPI_DOUBLE,MPI_SUM,world);
		MPI_Allreduce(sigmac,sigmacll,nteam+1,MPI_DOUBLE,MPI_SUM,world);
		MPI_Allreduce(sigmaa.data(),sigmaall.data(),nteam+1,MPI_DOUBLE,MPI_SUM,world);
		MPI_Allreduce(sigmac.data(),sigmacll.data(),nteam+1,MPI_DOUBLE,MPI_SUM,world);

		for (gp = 1; gp < nteam+1; gp++) {
		sigmaall[gp] = sqrt(sigmaall[gp]/static_cast<double>(nQEqaall[gp])) ;

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