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Initialize pointers in KSPACE

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This commit is contained in:
Anders Hafreager
2016-11-07 16:54:59 +01:00
parent 77bbf03f0f
commit a5c6104d64
9 changed files with 87 additions and 17 deletions
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12
src/KSPACE/ewald.cpp
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@ -40,14 +40,20 @@ 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]));
kmax = 0;

4
src/KSPACE/ewald_disp.cpp
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@ -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");

16
src/KSPACE/msm.cpp
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@ -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;

4
src/KSPACE/msm_cg.cpp
View File

@ -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;
}
/* ----------------------------------------------------------------------

17
src/KSPACE/pppm.cpp
View File

@ -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

4
src/KSPACE/pppm_cg.cpp
View File

@ -48,7 +48,8 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
/* ---------------------------------------------------------------------- */
PPPMCG::PPPMCG(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg)
PPPMCG::PPPMCG(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg),
is_charged(NULL)
{
if ((narg < 1) || (narg > 2))
error->all(FLERR,"Illegal kspace_style pppm/cg command");
@ -59,7 +60,6 @@ PPPMCG::PPPMCG(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg)
else smallq = SMALLQ;
num_charged = -1;
is_charged = NULL;
group_group_enable = 1;
}

43
src/KSPACE/pppm_disp.cpp
View File

@ -64,7 +64,48 @@ enum{FORWARD_IK, FORWARD_AD, FORWARD_IK_PERATOM, FORWARD_AD_PERATOM,
/* ---------------------------------------------------------------------- */
PPPMDisp::PPPMDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg)
PPPMDisp::PPPMDisp(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg),
factors(NULL), csumi(NULL), cii(NULL), B(NULL), density_brick(NULL), vdx_brick(NULL),
vdy_brick(NULL), vdz_brick(NULL), density_fft(NULL), u_brick(NULL), v0_brick(NULL),
v1_brick(NULL), v2_brick(NULL), v3_brick(NULL), v4_brick(NULL), v5_brick(NULL),
density_brick_g(NULL), vdx_brick_g(NULL), vdy_brick_g(NULL), vdz_brick_g(NULL),
density_fft_g(NULL), u_brick_g(NULL), v0_brick_g(NULL), v1_brick_g(NULL), v2_brick_g(NULL),
v3_brick_g(NULL), v4_brick_g(NULL), v5_brick_g(NULL), density_brick_a0(NULL),
vdx_brick_a0(NULL), vdy_brick_a0(NULL), vdz_brick_a0(NULL), density_fft_a0(NULL),
u_brick_a0(NULL), v0_brick_a0(NULL), v1_brick_a0(NULL), v2_brick_a0(NULL),
v3_brick_a0(NULL), v4_brick_a0(NULL), v5_brick_a0(NULL), density_brick_a1(NULL),
vdx_brick_a1(NULL), vdy_brick_a1(NULL), vdz_brick_a1(NULL), density_fft_a1(NULL),
u_brick_a1(NULL), v0_brick_a1(NULL), v1_brick_a1(NULL), v2_brick_a1(NULL),
v3_brick_a1(NULL), v4_brick_a1(NULL), v5_brick_a1(NULL), density_brick_a2(NULL),
vdx_brick_a2(NULL), vdy_brick_a2(NULL), vdz_brick_a2(NULL), density_fft_a2(NULL),
u_brick_a2(NULL), v0_brick_a2(NULL), v1_brick_a2(NULL), v2_brick_a2(NULL),
v3_brick_a2(NULL), v4_brick_a2(NULL), v5_brick_a2(NULL), density_brick_a3(NULL),
vdx_brick_a3(NULL), vdy_brick_a3(NULL), vdz_brick_a3(NULL), density_fft_a3(NULL),
u_brick_a3(NULL), v0_brick_a3(NULL), v1_brick_a3(NULL), v2_brick_a3(NULL),
v3_brick_a3(NULL), v4_brick_a3(NULL), v5_brick_a3(NULL), density_brick_a4(NULL),
vdx_brick_a4(NULL), vdy_brick_a4(NULL), vdz_brick_a4(NULL), density_fft_a4(NULL),
u_brick_a4(NULL), v0_brick_a4(NULL), v1_brick_a4(NULL), v2_brick_a4(NULL),
v3_brick_a4(NULL), v4_brick_a4(NULL), v5_brick_a4(NULL), density_brick_a5(NULL),
vdx_brick_a5(NULL), vdy_brick_a5(NULL), vdz_brick_a5(NULL), density_fft_a5(NULL),
u_brick_a5(NULL), v0_brick_a5(NULL), v1_brick_a5(NULL), v2_brick_a5(NULL),
v3_brick_a5(NULL), v4_brick_a5(NULL), v5_brick_a5(NULL), density_brick_a6(NULL),
vdx_brick_a6(NULL), vdy_brick_a6(NULL), vdz_brick_a6(NULL), density_fft_a6(NULL),
u_brick_a6(NULL), v0_brick_a6(NULL), v1_brick_a6(NULL), v2_brick_a6(NULL),
v3_brick_a6(NULL), v4_brick_a6(NULL), v5_brick_a6(NULL), density_brick_none(NULL),
vdx_brick_none(NULL), vdy_brick_none(NULL), vdz_brick_none(NULL),
density_fft_none(NULL), u_brick_none(NULL), v0_brick_none(NULL), v1_brick_none(NULL),
v2_brick_none(NULL), v3_brick_none(NULL), v4_brick_none(NULL), v5_brick_none(NULL),
greensfn(NULL), vg(NULL), vg2(NULL), greensfn_6(NULL), vg_6(NULL), vg2_6(NULL),
fkx(NULL), fky(NULL), fkz(NULL), fkx2(NULL), fky2(NULL), fkz2(NULL), fkx_6(NULL),
fky_6(NULL), fkz_6(NULL), fkx2_6(NULL), fky2_6(NULL), fkz2_6(NULL), gf_b(NULL),
gf_b_6(NULL), sf_precoeff1(NULL), sf_precoeff2(NULL), sf_precoeff3(NULL),
sf_precoeff4(NULL), sf_precoeff5(NULL), sf_precoeff6(NULL), sf_precoeff1_6(NULL),
sf_precoeff2_6(NULL), sf_precoeff3_6(NULL), sf_precoeff4_6(NULL), sf_precoeff5_6(NULL),
sf_precoeff6_6(NULL), rho1d(NULL), rho_coeff(NULL), drho1d(NULL), drho_coeff(NULL),
rho1d_6(NULL), rho_coeff_6(NULL), drho1d_6(NULL), drho_coeff_6(NULL), work1(NULL),
work2(NULL), work1_6(NULL), work2_6(NULL), fft1(NULL), fft2(NULL), fft1_6(NULL),
fft2_6(NULL), remap(NULL), remap_6(NULL), cg(NULL), cg_peratom(NULL), cg_6(NULL),
cg_peratom_6(NULL), part2grid(NULL), part2grid_6(NULL), boxlo(NULL)
{
if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/disp command");

3
src/KSPACE/pppm_stagger.cpp
View File

@ -52,7 +52,8 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
/* ---------------------------------------------------------------------- */
PPPMStagger::PPPMStagger(LAMMPS *lmp, int narg, char **arg) :
PPPM(lmp, narg, arg)
PPPM(lmp, narg, arg),
gf_b2(NULL)
{
if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm/stagger command");
stagger_flag = 1;

1
src/kspace.cpp
View File

@ -32,6 +32,7 @@ using namespace LAMMPS_NS;
KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
{
order_allocated = 0;
energy = 0.0;
virial[0] = virial[1] = virial[2] = virial[3] = virial[4] = virial[5] = 0.0;