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lammps/src/KOKKOS/pair_tersoff_zbl_kokkos.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(tersoff/zbl/kk,PairTersoffZBLKokkos<LMPDeviceType>)
PairStyle(tersoff/zbl/kk/device,PairTersoffZBLKokkos<LMPDeviceType>)
PairStyle(tersoff/zbl/kk/host,PairTersoffZBLKokkos<LMPHostType>)
#else
#ifndef LMP_PAIR_TERSOFF_ZBL_KOKKOS_H
#define LMP_PAIR_TERSOFF_ZBL_KOKKOS_H
#include <stdio.h>
#include "pair_kokkos.h"
#include "pair_tersoff_zbl.h"
#include "neigh_list_kokkos.h"
namespace LAMMPS_NS {
template<int NEIGHFLAG, int EVFLAG>
struct TagPairTersoffZBLComputeHalf{};
template<int NEIGHFLAG, int EVFLAG>
struct TagPairTersoffZBLComputeFullA{};
template<int NEIGHFLAG, int EVFLAG>
struct TagPairTersoffZBLComputeFullB{};
template<class DeviceType>
class PairTersoffZBLKokkos : public PairTersoffZBL {
public:
enum {EnabledNeighFlags=FULL};
enum {COUL_FLAG=0};
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
typedef EV_FLOAT value_type;
PairTersoffZBLKokkos(class LAMMPS *);
virtual ~PairTersoffZBLKokkos();
virtual void compute(int, int);
void init_style();
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairTersoffZBLComputeHalf<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;
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;
KOKKOS_INLINE_FUNCTION
double ters_fa_k(const int &i, const int &j, const int &k, 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;
KOKKOS_INLINE_FUNCTION
double ters_bij_k(const int &i, const int &j, const int &k, 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;
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;
KOKKOS_INLINE_FUNCTION
double ters_gijk(const int &i, const int &j, const int &k, 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;
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;
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;
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;
KOKKOS_INLINE_FUNCTION
double vec3_dot(const F_FLOAT x[3], const double y[3]) const {
return x[0]*y[0] + x[1]*y[1] + x[2]*y[2];
}
KOKKOS_INLINE_FUNCTION
void vec3_add(const F_FLOAT x[3], const double y[3], double * const z) const {
z[0] = x[0]+y[0]; z[1] = x[1]+y[1]; z[2] = x[2]+y[2];
}
KOKKOS_INLINE_FUNCTION
void vec3_scale(const F_FLOAT k, const double x[3], double y[3]) const {
y[0] = k*x[0]; y[1] = k*x[1]; y[2] = k*x[2];
}
KOKKOS_INLINE_FUNCTION
void vec3_scaleadd(const F_FLOAT k, const double x[3], const double y[3], double * const z) const {
z[0] = k*x[0]+y[0]; z[1] = k*x[1]+y[1]; z[2] = k*x[2]+y[2];
}
KOKKOS_INLINE_FUNCTION
int sbmask(const int& j) const;
struct params_ters{
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;};
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,
const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
const F_FLOAT &dely, const F_FLOAT &delz) const;
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;
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;
void allocate();
void setup_params();
KOKKOS_INLINE_FUNCTION
double fermi_k(const int &i, const int &j, const int &k, 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;
protected:
void cleanup_copy();
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 15 atom types
//params_ters m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename AT::t_x_array_randomread x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_tagint_1d tag;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
DAT::t_efloat_1d d_eatom;
DAT::t_virial_array d_vatom;
typedef Kokkos::DualView<F_FLOAT**[7],Kokkos::LayoutRight,DeviceType> tdual_ffloat_2d_n7;
typedef typename tdual_ffloat_2d_n7::t_dev_const_randomread t_ffloat_2d_n7_randomread;
typedef typename tdual_ffloat_2d_n7::t_host t_host_ffloat_2d_n7;
typename ArrayTypes<DeviceType>::t_neighbors_2d d_neighbors;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_ilist;
typename ArrayTypes<DeviceType>::t_int_1d_randomread d_numneigh;
//NeighListKokkos<DeviceType> k_list;
class AtomKokkos *atomKK;
int neighflag,newton_pair;
int nlocal,nall,eflag,vflag;
// ZBL
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)
friend void pair_virial_fdotr_compute<PairTersoffZBLKokkos>(PairTersoffZBLKokkos*);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Pair tersoff/zbl/kk requires metal or real units
This is a current restriction of this pair potential.
E: Cannot use chosen neighbor list style with tersoff/zbl/kk
Self-explanatory.
*/
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