Merge pull request #259 from andeplane/IP_KSPACE (5e2b9d8b) · Commits · 郑智淋 / lammps

src/KSPACE/ewald.cpp

+9 −3

Original line number	Diff line number	Diff line
		@@ -40,13 +40,19 @@ using namespace MathConst;

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

		Ewald::Ewald(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg)
		Ewald::Ewald(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg),
		kxvecs(NULL), kyvecs(NULL), kzvecs(NULL), ug(NULL), eg(NULL), vg(NULL),
		ek(NULL), sfacrl(NULL), sfacim(NULL), sfacrl_all(NULL), sfacim_all(NULL),
		cs(NULL), sn(NULL), sfacrl_A(NULL), sfacim_A(NULL), sfacrl_A_all(NULL),
		sfacim_A_all(NULL), sfacrl_B(NULL), sfacim_B(NULL), sfacrl_B_all(NULL),
		sfacim_B_all(NULL)
		{
		group_allocate_flag = 0;
		kmax_created = 0;
		if (narg != 1) error->all(FLERR,"Illegal kspace_style ewald command");

		ewaldflag = 1;
		group_group_enable = 1;
		group_allocate_flag = 0;

		accuracy_relative = fabs(force->numeric(FLERR,arg[0]));

src/KSPACE/ewald_disp.cpp

+3 −1

Original line number	Diff line number	Diff line
		@@ -45,7 +45,9 @@ enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // same as in pair.h

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

		EwaldDisp::EwaldDisp(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg)
		EwaldDisp::EwaldDisp(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg),
		kenergy(NULL), kvirial(NULL), energy_self_peratom(NULL), virial_self_peratom(NULL),
		ekr_local(NULL), hvec(NULL), kvec(NULL), B(NULL), cek_local(NULL), cek_global(NULL)
		{
		if (narg!=1) error->all(FLERR,"Illegal kspace_style ewald/n command");

src/KSPACE/msm.cpp

+13 −3

Original line number	Diff line number	Diff line
		@@ -44,7 +44,19 @@ enum{REVERSE_RHO,REVERSE_AD,REVERSE_AD_PERATOM};
		enum{FORWARD_RHO,FORWARD_AD,FORWARD_AD_PERATOM};
		/* ---------------------------------------------------------------------- */

		MSM::MSM(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg)
		MSM::MSM(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg),
		factors(NULL), delxinv(NULL), delyinv(NULL), delzinv(NULL), nx_msm(NULL),
		ny_msm(NULL), nz_msm(NULL), nxlo_in(NULL), nylo_in(NULL), nzlo_in(NULL),
		nxhi_in(NULL), nyhi_in(NULL), nzhi_in(NULL), nxlo_out(NULL), nylo_out(NULL),
		nzlo_out(NULL), nxhi_out(NULL), nyhi_out(NULL), nzhi_out(NULL), ngrid(NULL),
		active_flag(NULL), alpha(NULL), betax(NULL), betay(NULL), betaz(NULL), peratom_allocate_flag(0),
		levels(0), world_levels(NULL), qgrid(NULL), egrid(NULL), v0grid(NULL), v1grid(NULL),
		v2grid(NULL), v3grid(NULL), v4grid(NULL), v5grid(NULL), g_direct(NULL),
		v0_direct(NULL), v1_direct(NULL), v2_direct(NULL), v3_direct(NULL), v4_direct(NULL),
		v5_direct(NULL), g_direct_top(NULL), v0_direct_top(NULL), v1_direct_top(NULL),
		v2_direct_top(NULL), v3_direct_top(NULL), v4_direct_top(NULL), v5_direct_top(NULL),
		phi1d(NULL), dphi1d(NULL), procneigh_levels(NULL), cg(NULL), cg_peratom(NULL),
		cg_all(NULL), cg_peratom_all(NULL), part2grid(NULL), boxlo(NULL)
		{
		if (narg < 1) error->all(FLERR,"Illegal kspace_style msm command");

		@@ -96,8 +108,6 @@ MSM::MSM(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg)
		egrid = NULL;
		v0grid = v1grid = v2grid = v3grid = v4grid = v5grid = NULL;

		levels = 0;

		peratom_allocate_flag = 0;
		scalar_pressure_flag = 1;
		warn_nonneutral = 0;

src/KSPACE/msm_cg.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -42,7 +42,8 @@ enum{FORWARD_RHO,FORWARD_AD,FORWARD_AD_PERATOM};

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

		MSMCG::MSMCG(LAMMPS lmp, int narg, char *arg) : MSM(lmp, narg, arg)
		MSMCG::MSMCG(LAMMPS lmp, int narg, char *arg) : MSM(lmp, narg, arg),
		is_charged(NULL)
		{
		if ((narg < 1) \|\| (narg > 2))
		error->all(FLERR,"Illegal kspace_style msm/cg command");
		@@ -53,7 +54,6 @@ MSMCG::MSMCG(LAMMPS lmp, int narg, char *arg) : MSM(lmp, narg, arg)
		else smallq = SMALLQ;

		num_charged = -1;
		is_charged = NULL;
		}

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

src/KSPACE/pppm.cpp

+13 −4

Original line number	Diff line number	Diff line
		@@ -64,8 +64,20 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};

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

		PPPM::PPPM(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg)
		PPPM::PPPM(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg),
		factors(NULL), density_brick(NULL), vdx_brick(NULL), vdy_brick(NULL), vdz_brick(NULL),
		u_brick(NULL), v0_brick(NULL), v1_brick(NULL), v2_brick(NULL), v3_brick(NULL),
		v4_brick(NULL), v5_brick(NULL), greensfn(NULL), vg(NULL), fkx(NULL), fky(NULL),
		fkz(NULL), density_fft(NULL), work1(NULL), work2(NULL), gf_b(NULL), rho1d(NULL),
		rho_coeff(NULL), drho1d(NULL), drho_coeff(NULL), sf_precoeff1(NULL), sf_precoeff2(NULL),
		sf_precoeff3(NULL), sf_precoeff4(NULL), sf_precoeff5(NULL), sf_precoeff6(NULL),
		acons(NULL), density_A_brick(NULL), density_B_brick(NULL), density_A_fft(NULL),
		density_B_fft(NULL), fft1(NULL), fft2(NULL), remap(NULL), cg(NULL), cg_peratom(NULL),
		part2grid(NULL), boxlo(NULL)
		{
		peratom_allocate_flag = 0;
		group_allocate_flag = 0;

		if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm command");

		pppmflag = 1;
		@@ -108,9 +120,6 @@ PPPM::PPPM(LAMMPS lmp, int narg, char *arg) : KSpace(lmp, narg, arg)
		nmax = 0;
		part2grid = NULL;

		peratom_allocate_flag = 0;
		group_allocate_flag = 0;

		// define acons coefficients for estimation of kspace errors
		// see JCP 109, pg 7698 for derivation of coefficients
		// higher order coefficients may be computed if needed

Admin message