#define ALMOST_ONE 1-(1e-30)
#include<math.h>
+#include "nb_kernel312_adress.h"
+
/*
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;
int * jindex,
int * jjnr,
int * shift,
- float * shiftvec,
- float * fshift,
+ real * shiftvec,
+ real * fshift,
int * gid,
- float * pos,
- float * faction,
- float * charge,
- float * p_facel,
- float * p_krf,
- float * p_crf,
- float * Vc,
+ real * pos,
+ real * faction,
+ real * charge,
+ real * p_facel,
+ real * p_krf,
+ real * p_crf,
+ real * Vc,
int * type,
int * p_ntype,
- float * vdwparam,
- float * Vvdw,
- float * p_tabscale,
- float * VFtab,
- float * invsqrta,
- float * dvda,
- float * p_gbtabscale,
- float * GBtab,
+ real * vdwparam,
+ real * Vvdw,
+ real * p_tabscale,
+ real * VFtab,
+ real * invsqrta,
+ real * dvda,
+ real * p_gbtabscale,
+ real * GBtab,
int * p_nthreads,
int * count,
void * mtx,
int * outeriter,
int * inneriter,
- float force_cap,
- float * wf)
+ real force_cap,
+ real * wf)
{
int nri,ntype,nthreads;
- float facel,krf,crf,tabscale,gbtabscale;
+ real facel,krf,crf,tabscale,gbtabscale;
int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
int nn0,nn1,nouter,ninner;
- float shX,shY,shZ;
- float fscal,tx,ty,tz;
- float rinvsq;
- float qq,vcoul,vctot;
+ real shX,shY,shZ;
+ real fscal,tx,ty,tz;
+ real rinvsq;
+ real qq,vcoul,vctot;
int tj;
- float rinvsix;
- float Vvdw6,Vvdwtot;
- float Vvdw12;
- float r,rt,eps,eps2;
+ real rinvsix;
+ real Vvdw6,Vvdwtot;
+ real Vvdw12;
+ real r,rt,eps,eps2;
int n0,nnn;
- float Y,F,Geps,Heps2,Fp,VV;
- float FF;
- float fijC;
- float ix1,iy1,iz1,fix1,fiy1,fiz1;
- float ix2,iy2,iz2,fix2,fiy2,fiz2;
- float ix3,iy3,iz3,fix3,fiy3,fiz3;
- float jx1,jy1,jz1,fjx1,fjy1,fjz1;
- float jx2,jy2,jz2,fjx2,fjy2,fjz2;
- float jx3,jy3,jz3,fjx3,fjy3,fjz3;
- float dx11,dy11,dz11,rsq11,rinv11;
- float dx12,dy12,dz12,rsq12,rinv12;
- float dx13,dy13,dz13,rsq13,rinv13;
- float dx21,dy21,dz21,rsq21,rinv21;
- float dx22,dy22,dz22,rsq22,rinv22;
- float dx23,dy23,dz23,rsq23,rinv23;
- float dx31,dy31,dz31,rsq31,rinv31;
- float dx32,dy32,dz32,rsq32,rinv32;
- float dx33,dy33,dz33,rsq33,rinv33;
- float qO,qH,qqOO,qqOH,qqHH;
- float c6,c12;
- float weight_cg1, weight_cg2, weight_product;
- float hybscal;
+ real Y,F,Geps,Heps2,Fp,VV;
+ real FF;
+ real fijC;
+ real ix1,iy1,iz1,fix1,fiy1,fiz1;
+ real ix2,iy2,iz2,fix2,fiy2,fiz2;
+ real ix3,iy3,iz3,fix3,fiy3,fiz3;
+ real jx1,jy1,jz1,fjx1,fjy1,fjz1;
+ real jx2,jy2,jz2,fjx2,fjy2,fjz2;
+ real jx3,jy3,jz3,fjx3,fjy3,fjz3;
+ real dx11,dy11,dz11,rsq11,rinv11;
+ real dx12,dy12,dz12,rsq12,rinv12;
+ real dx13,dy13,dz13,rsq13,rinv13;
+ real dx21,dy21,dz21,rsq21,rinv21;
+ real dx22,dy22,dz22,rsq22,rinv22;
+ real dx23,dy23,dz23,rsq23,rinv23;
+ real dx31,dy31,dz31,rsq31,rinv31;
+ real dx32,dy32,dz32,rsq32,rinv32;
+ real dx33,dy33,dz33,rsq33,rinv33;
+ real qO,qH,qqOO,qqOH,qqHH;
+ real c6,c12;
+ real weight_cg1, weight_cg2, weight_product;
+ real hybscal;
nri = *p_nri;
ntype = *p_ntype;