ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Port changes to other flavors of Tersoff

Browse Source
This commit is contained in:
Stan Gerald Moore
2022-04-13 13:50:49 -06:00
parent 2d5fadd88f
commit 44f67330e2
5 changed files with 499 additions and 1209 deletions
Download Patch File Download Diff File Expand all files Collapse all files

9
src/KOKKOS/pair_tersoff_kokkos.cpp
View File

@ -686,7 +686,7 @@ double PairTersoffKokkos<DeviceType>::ters_dbij(const Param& param, const F_FLOA
return param.beta * (factor *
// error in negligible 2nd term fixed 2/21/2022
// (1.0 - 0.5*(1.0 + 1.0/(2.0*param.powern)) *
(1.0 - (1.0 + 1.0/(2.0*param.powern)) *
(1.0 - (1.0 + 1.0/(2.0*param.powern)) *
pow(tmp,-param.powern)));
if (tmp < param.c4) return 0.0;
if (tmp < param.c3)
@ -936,8 +936,6 @@ void PairTersoffKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const i
const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
const F_FLOAT &dely, const F_FLOAT &delz) const
{
const int VFLAG = vflag_either;
// The eatom and vatom arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_eatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
@ -952,7 +950,7 @@ void PairTersoffKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const i
a_eatom[j] += epairhalf;
}
if (VFLAG) {
if (vflag_either) {
const E_FLOAT v0 = delx*delx*fpair;
const E_FLOAT v1 = dely*dely*fpair;
const E_FLOAT v2 = delz*delz*fpair;
@ -1043,7 +1041,8 @@ void PairTersoffKokkos<DeviceType>::v_tally3(EV_FLOAT &ev,
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void PairTersoffKokkos<DeviceType>::v_tally3_atom(EV_FLOAT &ev, const int &i, const int & /*j*/,
const int & /*k*/, F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drjk) const
const int & /*k*/, F_FLOAT *fj, F_FLOAT *fk,
F_FLOAT *drji, F_FLOAT *drjk) const
{
F_FLOAT v[6];

697
src/KOKKOS/pair_tersoff_mod_kokkos.cpp
View File

File diff suppressed because it is too large Load Diff

113
src/KOKKOS/pair_tersoff_mod_kokkos.h
View File

@ -30,20 +30,14 @@ PairStyle(tersoff/mod/kk/host,PairTersoffMODKokkos<LMPHostType>);
namespace LAMMPS_NS {
template<int NEIGHFLAG, int EVFLAG>
struct TagPairTersoffMODComputeHalf{};
template<int NEIGHFLAG, int EVFLAG>
struct TagPairTersoffMODComputeFullA{};
template<int NEIGHFLAG, int EVFLAG>
struct TagPairTersoffMODComputeFullB{};
struct TagPairTersoffMODCompute{};
struct TagPairTersoffMODComputeShortNeigh{};
template<class DeviceType>
class PairTersoffMODKokkos : public PairTersoffMOD {
public:
enum {EnabledNeighFlags=FULL};
enum {EnabledNeighFlags=HALF|HALFTHREAD};
enum {COUL_FLAG=0};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
@ -52,81 +46,66 @@ class PairTersoffMODKokkos : public PairTersoffMOD {
PairTersoffMODKokkos(class LAMMPS *);
~PairTersoffMODKokkos() override;
void compute(int, int) override;
void coeff(int, char **) override;
void init_style() override;
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairTersoffMODComputeHalf<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT&) const;
void operator()(TagPairTersoffMODCompute<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT&) const;
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairTersoffMODComputeHalf<NEIGHFLAG,EVFLAG>, const int&) const;
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairTersoffMODComputeFullA<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT&) const;
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairTersoffMODComputeFullA<NEIGHFLAG,EVFLAG>, const int&) const;
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairTersoffMODComputeFullB<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT&) const;
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairTersoffMODComputeFullB<NEIGHFLAG,EVFLAG>, const int&) const;
void operator()(TagPairTersoffMODCompute<NEIGHFLAG,EVFLAG>, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagPairTersoffMODComputeShortNeigh, const int&) const;
KOKKOS_INLINE_FUNCTION
double ters_fc_k(const int &i, const int &j, const int &k, const F_FLOAT &r) const;
double ters_fc_k(const Param& param, const F_FLOAT &r) const;
KOKKOS_INLINE_FUNCTION
double ters_dfc(const int &i, const int &j, const int &k, const F_FLOAT &r) const;
double ters_dfc(const Param& param, const F_FLOAT &r) const;
KOKKOS_INLINE_FUNCTION
double ters_fa_k(const int &i, const int &j, const int &k, const F_FLOAT &r) const;
double ters_fa_k(const Param& param, const F_FLOAT &r) const;
KOKKOS_INLINE_FUNCTION
double ters_dfa(const int &i, const int &j, const int &k, const F_FLOAT &r) const;
double ters_dfa(const Param& param, const F_FLOAT &r) const;
KOKKOS_INLINE_FUNCTION
double ters_bij_k(const int &i, const int &j, const int &k, const F_FLOAT &bo) const;
double ters_bij_k(const Param& param, const F_FLOAT &bo) const;
KOKKOS_INLINE_FUNCTION
double ters_dbij(const int &i, const int &j, const int &k, const F_FLOAT &bo) const;
double ters_dbij(const Param& param, const F_FLOAT &bo) const;
KOKKOS_INLINE_FUNCTION
double bondorder(const int &i, const int &j, const int &k,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2) const;
double bondorder(const Param& param,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2) const;
KOKKOS_INLINE_FUNCTION
double ters_gijk(const int &i, const int &j, const int &k, const F_FLOAT &cos) const;
double ters_gijk(const Param& param, const F_FLOAT &cos) const;
KOKKOS_INLINE_FUNCTION
double ters_dgijk(const int &i, const int &j, const int &k, const F_FLOAT &cos) const;
double ters_dgijk(const Param& param, const F_FLOAT &cos) const;
KOKKOS_INLINE_FUNCTION
void ters_dthb(const int &i, const int &j, const int &k, const F_FLOAT &prefactor,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fi, F_FLOAT *fj, F_FLOAT *fk) const;
void ters_dthb(const Param& param, const F_FLOAT &prefactor,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fi, F_FLOAT *fj, F_FLOAT *fk) const;
KOKKOS_INLINE_FUNCTION
void ters_dthbj(const int &i, const int &j, const int &k, const F_FLOAT &prefactor,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fj, F_FLOAT *fk) const;
void ters_dthbj(const Param& param, const F_FLOAT &prefactor,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fj, F_FLOAT *fk) const;
KOKKOS_INLINE_FUNCTION
void ters_dthbk(const int &i, const int &j, const int &k, const F_FLOAT &prefactor,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fk) const;
void ters_dthbk(const Param& param, const F_FLOAT &prefactor,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fk) const;
KOKKOS_INLINE_FUNCTION
double vec3_dot(const F_FLOAT x[3], const double y[3]) const {
@ -151,17 +130,6 @@ class PairTersoffMODKokkos : public PairTersoffMOD {
KOKKOS_INLINE_FUNCTION
int sbmask(const int& j) const;
struct params_ters {
KOKKOS_INLINE_FUNCTION
params_ters() {powerm=0;lam3=0;h=0;powern=0;beta=0;lam2=0;bigb=0;bigr=0;bigd=0;
lam1=0;biga=0;powern_del=0;cutsq=0;c1=0;c2=0;c3=0;c4=0;c5=0;ca1=0;ca4=0;};
KOKKOS_INLINE_FUNCTION
params_ters(int /*i*/) {powerm=0;lam3=0;h=0;powern=0;beta=0;lam2=0;bigb=0;bigr=0;bigd=0;
lam1=0;biga=0;powern_del=0;cutsq=0;c1=0;c2=0;c3=0;c4=0;c5=0;ca1=0;ca4=0;};
F_FLOAT powerm, lam3, h, powern, beta, lam2, bigb, bigr, bigd,
lam1, biga, powern_del, cutsq, c1, c2, c3, c4, c5, ca1, ca4;
};
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
@ -171,24 +139,27 @@ class PairTersoffMODKokkos : public PairTersoffMOD {
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void v_tally3(EV_FLOAT &ev, const int &i, const int &j, const int &k,
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drij, F_FLOAT *drik) const;
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drij, F_FLOAT *drik) const;
KOKKOS_INLINE_FUNCTION
void v_tally3_atom(EV_FLOAT &ev, const int &i, const int &j, const int &k,
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drjk) const;
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drjk) const;
void allocate() override;
void setup_params() override;
protected:
using KKDeviceType = typename KKDevice<DeviceType>::value;
typedef Kokkos::DualView<int***,DeviceType> tdual_int_3d;
Kokkos::DualView<params_ters***,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_ters***,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um paramskk;
// hardwired to space for 12 atom types
//params_ters m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typedef typename tdual_int_3d::t_dev_const_randomread t_int_3d_randomread;
typedef typename tdual_int_3d::t_host t_host_int_3d;
t_int_3d_randomread d_elem3param;
typename AT::t_int_1d_randomread d_map;
typedef Kokkos::DualView<Param*,DeviceType> tdual_param_1d;
typedef typename tdual_param_1d::t_dev t_param_1d;
typedef typename tdual_param_1d::t_host t_host_param_1d;
t_param_1d d_params;
int inum;
typename AT::t_x_array_randomread x;
@ -203,6 +174,7 @@ class PairTersoffMODKokkos : public PairTersoffMOD {
int need_dup;
using KKDeviceType = typename KKDevice<DeviceType>::value;
template<typename DataType, typename Layout>
using DupScatterView = KKScatterView<DataType, Layout, KKDeviceType, KKScatterSum, KKScatterDuplicated>;
@ -213,6 +185,7 @@ class PairTersoffMODKokkos : public PairTersoffMOD {
DupScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout> dup_f;
DupScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout> dup_eatom;
DupScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout> dup_vatom;
NonDupScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout> ndup_f;
NonDupScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout> ndup_eatom;
NonDupScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout> ndup_vatom;

771
src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
View File

File diff suppressed because it is too large Load Diff

118
src/KOKKOS/pair_tersoff_zbl_kokkos.h
View File

@ -30,20 +30,14 @@ PairStyle(tersoff/zbl/kk/host,PairTersoffZBLKokkos<LMPHostType>);
namespace LAMMPS_NS {
template<int NEIGHFLAG, int EVFLAG>
struct TagPairTersoffZBLComputeHalf{};
template<int NEIGHFLAG, int EVFLAG>
struct TagPairTersoffZBLComputeFullA{};
template<int NEIGHFLAG, int EVFLAG>
struct TagPairTersoffZBLComputeFullB{};
struct TagPairTersoffZBLCompute{};
struct TagPairTersoffZBLComputeShortNeigh{};
template<class DeviceType>
class PairTersoffZBLKokkos : public PairTersoffZBL {
public:
enum {EnabledNeighFlags=FULL};
enum {EnabledNeighFlags=HALF|HALFTHREAD};
enum {COUL_FLAG=0};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
@ -52,80 +46,66 @@ class PairTersoffZBLKokkos : public PairTersoffZBL {
PairTersoffZBLKokkos(class LAMMPS *);
~PairTersoffZBLKokkos() override;
void compute(int, int) override;
void coeff(int, char **) override;
void init_style() override;
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairTersoffZBLComputeHalf<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT&) const;
void operator()(TagPairTersoffZBLCompute<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT&) const;
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairTersoffZBLComputeHalf<NEIGHFLAG,EVFLAG>, const int&) const;
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairTersoffZBLComputeFullA<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT&) const;
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairTersoffZBLComputeFullA<NEIGHFLAG,EVFLAG>, const int&) const;
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairTersoffZBLComputeFullB<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT&) const;
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairTersoffZBLComputeFullB<NEIGHFLAG,EVFLAG>, const int&) const;
void operator()(TagPairTersoffZBLCompute<NEIGHFLAG,EVFLAG>, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagPairTersoffZBLComputeShortNeigh, const int&) const;
KOKKOS_INLINE_FUNCTION
double ters_fc_k(const int &i, const int &j, const int &k, const F_FLOAT &r) const;
KOKKOS_INLINE_FUNCTION
double ters_dfc(const int &i, const int &j, const int &k, const F_FLOAT &r) const;
double ters_fc_k(const Param& param, const F_FLOAT &r) const;
KOKKOS_INLINE_FUNCTION
double ters_fa_k(const int &i, const int &j, const int &k, const F_FLOAT &r) const;
double ters_dfc(const Param& param, const F_FLOAT &r) const;
KOKKOS_INLINE_FUNCTION
double ters_dfa(const int &i, const int &j, const int &k, const F_FLOAT &r) const;
double ters_fa_k(const Param& param, const F_FLOAT &r) const;
KOKKOS_INLINE_FUNCTION
double ters_bij_k(const int &i, const int &j, const int &k, const F_FLOAT &bo) const;
double ters_dfa(const Param& param, const F_FLOAT &r) const;
KOKKOS_INLINE_FUNCTION
double ters_dbij(const int &i, const int &j, const int &k, const F_FLOAT &bo) const;
double ters_bij_k(const Param& param, const F_FLOAT &bo) const;
KOKKOS_INLINE_FUNCTION
double bondorder(const int &i, const int &j, const int &k,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2) const;
double ters_dbij(const Param& param, const F_FLOAT &bo) const;
KOKKOS_INLINE_FUNCTION
double ters_gijk(const int &i, const int &j, const int &k, const F_FLOAT &cos) const;
double bondorder(const Param& param,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2) const;
KOKKOS_INLINE_FUNCTION
double ters_dgijk(const int &i, const int &j, const int &k, const F_FLOAT &cos) const;
double ters_gijk(const Param& param, const F_FLOAT &cos) const;
KOKKOS_INLINE_FUNCTION
void ters_dthb(const int &i, const int &j, const int &k, const F_FLOAT &prefactor,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fi, F_FLOAT *fj, F_FLOAT *fk) const;
double ters_dgijk(const Param& param, const F_FLOAT &cos) const;
KOKKOS_INLINE_FUNCTION
void ters_dthbj(const int &i, const int &j, const int &k, const F_FLOAT &prefactor,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fj, F_FLOAT *fk) const;
void ters_dthb(const Param& param, const F_FLOAT &prefactor,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fi, F_FLOAT *fj, F_FLOAT *fk) const;
KOKKOS_INLINE_FUNCTION
void ters_dthbk(const int &i, const int &j, const int &k, const F_FLOAT &prefactor,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fk) const;
void ters_dthbj(const Param& param, const F_FLOAT &prefactor,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fj, F_FLOAT *fk) const;
KOKKOS_INLINE_FUNCTION
void ters_dthbk(const Param& param, const F_FLOAT &prefactor,
const F_FLOAT &rij, const F_FLOAT &dx1, const F_FLOAT &dy1, const F_FLOAT &dz1,
const F_FLOAT &rik, const F_FLOAT &dx2, const F_FLOAT &dy2, const F_FLOAT &dz2,
F_FLOAT *fk) const;
KOKKOS_INLINE_FUNCTION
double vec3_dot(const F_FLOAT x[3], const double y[3]) const {
@ -150,17 +130,6 @@ class PairTersoffZBLKokkos : public PairTersoffZBL {
KOKKOS_INLINE_FUNCTION
int sbmask(const int& j) const;
struct params_ters {
KOKKOS_INLINE_FUNCTION
params_ters() {powerm=0;gamma=0;lam3=0;c=0;d=0;h=0;powern=0;beta=0;lam2=0;bigb=0;
bigr=0;bigd=0;lam1=0;biga=0;cutsq=0;c1=0;c2=0;c3=0;c4=0;Z_i=0;Z_j=0;ZBLcut=0;ZBLexpscale=0;};
KOKKOS_INLINE_FUNCTION
params_ters(int /*i*/) {powerm=0;gamma=0;lam3=0;c=0;d=0;h=0;powern=0;beta=0;lam2=0;bigb=0;
bigr=0;bigd=0;lam1=0;biga=0;cutsq=0;c1=0;c2=0;c3=0;c4=0;Z_i=0;Z_j=0;ZBLcut=0;ZBLexpscale=0;};
F_FLOAT powerm, gamma, lam3, c, d, h, powern, beta, lam2, bigb, bigr,
bigd, lam1, biga, cutsq, c1, c2, c3, c4, Z_i, Z_j, ZBLcut, ZBLexpscale;
};
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
@ -170,28 +139,33 @@ class PairTersoffZBLKokkos : public PairTersoffZBL {
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void v_tally3(EV_FLOAT &ev, const int &i, const int &j, const int &k,
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drij, F_FLOAT *drik) const;
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drij, F_FLOAT *drik) const;
KOKKOS_INLINE_FUNCTION
void v_tally3_atom(EV_FLOAT &ev, const int &i, const int &j, const int &k,
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drjk) const;
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drjk) const;
void allocate() override;
void setup_params() override;
KOKKOS_INLINE_FUNCTION
double fermi_k(const int &i, const int &j, const int &k, const F_FLOAT &r) const;
double fermi_k(const Param& param, const F_FLOAT &r) const;
KOKKOS_INLINE_FUNCTION
double fermi_d_k(const int &i, const int &j, const int &k, const F_FLOAT &r) const;
double fermi_d_k(const Param& param, const F_FLOAT &r) const;
protected:
typedef Kokkos::DualView<int***,DeviceType> tdual_int_3d;
Kokkos::DualView<params_ters***,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_ters***,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um paramskk;
// hardwired to space for 12 atom types
//params_ters m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typedef typename tdual_int_3d::t_dev_const_randomread t_int_3d_randomread;
typedef typename tdual_int_3d::t_host t_host_int_3d;
t_int_3d_randomread d_elem3param;
typename AT::t_int_1d_randomread d_map;
typedef Kokkos::DualView<Param*,DeviceType> tdual_param_1d;
typedef typename tdual_param_1d::t_dev t_param_1d;
typedef typename tdual_param_1d::t_host t_host_param_1d;
t_param_1d d_params;
int inum;
typename AT::t_x_array_randomread x;
@ -238,7 +212,7 @@ class PairTersoffZBLKokkos : public PairTersoffZBL {
Kokkos::View<int*,DeviceType> d_numneigh_short;
// ZBL
F_FLOAT global_a_0; // Bohr radius for Coulomb repulsion
F_FLOAT global_a_0; // Bohr radius for Coulomb repulsion
F_FLOAT global_epsilon_0; // permittivity of vacuum for Coulomb repulsion
F_FLOAT global_e; // proton charge (negative of electron charge)