some cleanup for missed steps in previous change sets (a1f0c007) · Commits · 郑智淋 / lammps

src/KSPACE/pppm.h

+1 −4

Original line number	Diff line number	Diff line
		@@ -20,8 +20,7 @@ KSpaceStyle(pppm,PPPM)
		#ifndef LMP_PPPM_H
		#define LMP_PPPM_H

		#include "lmptype.h"
		#include <mpi.h>
		#include "kspace.h"

		#ifdef FFT_SINGLE
		typedef float FFT_SCALAR;
		@@ -31,8 +30,6 @@ typedef double FFT_SCALAR;
		#define MPI_FFT_SCALAR MPI_DOUBLE
		#endif

		#include "kspace.h"

		namespace LAMMPS_NS {

		class PPPM : public KSpace {

+1 −4

Original line number	Diff line number	Diff line
		@@ -20,8 +20,7 @@ KSpaceStyle(pppm/disp,PPPMDisp)
		#ifndef LMP_PPPM_DISP_H
		#define LMP_PPPM_DISP_H

		#include "lmptype.h"
		#include <mpi.h>
		#include "kspace.h"

		#ifdef FFT_SINGLE
		typedef float FFT_SCALAR;
		@@ -31,8 +30,6 @@ typedef double FFT_SCALAR;
		#define MPI_FFT_SCALAR MPI_DOUBLE
		#endif

		#include "kspace.h"

		namespace LAMMPS_NS {

+0 −1

+0 −1

Original line number	Diff line number	Diff line
		@@ -16,7 +16,6 @@
		------------------------------------------------------------------------- */

		#include "atom_vec_wavepacket.h"
		#include <cmath>
		#include <cstring>
		#include "atom.h"
		#include "comm.h"

+3 −4

Original line number	Diff line number	Diff line
		@@ -16,14 +16,13 @@
		------------------------------------------------------------------------- */

		#include "fix_nve_awpmd.h"
		#include <cmath>
		#include <cstdio>
		#include <cstring>
		#include "pair_awpmd_cut.h"
		#include "atom.h"
		#include "force.h"
		#include "update.h"
		#include "respa.h"
		#include "error.h"
		#include "utils.h"

		#include "TCP/wpmd_split.h"

		@@ -62,7 +61,7 @@ void FixNVEAwpmd::init()
		dtv = update->dt;
		dtf = 0.5 * update->dt * force->ftm2v;

		if (strstr(update->integrate_style,"respa"))
		if (utils::strmatch(update->integrate_style,"^respa"))
		step_respa = ((Respa *) update->integrate)->step;

		awpmd_pair=(PairAWPMDCut *)force->pair;