forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14867 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
129796adc2
commit
184d5dc0f0
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@ -71,9 +71,6 @@ int CoulLongT::init(const int ntypes, double **host_scale,
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for (int i=0; i<lj_types*lj_types; i++)
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host_write[i]=0.0;
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lj1.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
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lj3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
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scale.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
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this->atom->type_pack1(ntypes,lj_types,scale,host_write,host_scale);
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@ -88,8 +85,7 @@ int CoulLongT::init(const int ntypes, double **host_scale,
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_g_ewald=g_ewald;
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_allocated=true;
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this->_max_bytes=lj1.row_bytes()+lj3.row_bytes()+scale.row_bytes()+
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sp_cl.row_bytes();
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this->_max_bytes=scale.row_bytes()+sp_cl.row_bytes();
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return 0;
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}
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@ -106,8 +102,6 @@ void CoulLongT::clear() {
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return;
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_allocated=false;
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lj1.clear();
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lj3.clear();
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scale.clear();
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sp_cl.clear();
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this->clear_atomic();
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@ -124,8 +124,7 @@ texture<int2> q_tex;
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#endif
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__kernel void k_coul_long(const __global numtyp4 *restrict x_,
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const __global numtyp4 *restrict lj1,
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const __global numtyp4 *restrict lj3,
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const __global numtyp *restrict scale,
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const int lj_types,
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const __global numtyp *restrict sp_cl_in,
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const __global int *dev_nbor,
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@ -161,6 +160,7 @@ __kernel void k_coul_long(const __global numtyp4 *restrict x_,
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n_stride,nbor_end,nbor);
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numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
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int itype=ix.w;
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numtyp qtmp; fetch(qtmp,i,q_tex);
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for ( ; nbor<nbor_end; nbor+=n_stride) {
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@ -171,6 +171,7 @@ __kernel void k_coul_long(const __global numtyp4 *restrict x_,
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j &= NEIGHMASK;
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numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
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int jtype=jx.w;
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// Compute r12
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numtyp delx = ix.x-jx.x;
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@ -178,6 +179,7 @@ __kernel void k_coul_long(const __global numtyp4 *restrict x_,
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numtyp delz = ix.z-jx.z;
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numtyp rsq = delx*delx+dely*dely+delz*delz;
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int mtype=itype*lj_types+jtype;
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if (rsq < cut_coulsq) {
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numtyp r2inv=ucl_recip(rsq);
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numtyp force, prefactor, _erfc;
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@ -188,7 +190,7 @@ __kernel void k_coul_long(const __global numtyp4 *restrict x_,
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numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij);
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_erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
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fetch(prefactor,j,q_tex);
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prefactor *= qqrd2e * qtmp/r;
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prefactor *= qqrd2e * scale[mtype] * qtmp/r;
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force = prefactor * (_erfc + EWALD_F*grij*expm2-factor_coul) * r2inv;
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f.x+=delx*force;
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@ -196,7 +198,7 @@ __kernel void k_coul_long(const __global numtyp4 *restrict x_,
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f.z+=delz*force;
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if (eflag>0) {
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e_coul += prefactor*(_erfc-factor_coul);
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e_coul += prefactor*(_erfc-factor_coul);
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}
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if (vflag>0) {
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virial[0] += delx*delx*force;
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@ -215,8 +217,7 @@ __kernel void k_coul_long(const __global numtyp4 *restrict x_,
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}
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__kernel void k_coul_long_fast(const __global numtyp4 *restrict x_,
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const __global numtyp4 *restrict lj1_in,
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const __global numtyp4 *restrict lj3_in,
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const __global numtyp *restrict scale_in,
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const __global numtyp *restrict sp_cl_in,
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const __global int *dev_nbor,
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const __global int *dev_packed,
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@ -230,9 +231,12 @@ __kernel void k_coul_long_fast(const __global numtyp4 *restrict x_,
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int tid, ii, offset;
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atom_info(t_per_atom,ii,tid,offset);
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__local numtyp scale[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
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__local numtyp sp_cl[4];
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if (tid<4)
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sp_cl[tid]=sp_cl_in[tid];
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if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES)
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scale[tid]=scale_in[tid];
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acctyp e_coul=(acctyp)0;
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acctyp4 f;
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@ -252,6 +256,8 @@ __kernel void k_coul_long_fast(const __global numtyp4 *restrict x_,
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numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
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numtyp qtmp; fetch(qtmp,i,q_tex);
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int iw=ix.w;
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int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
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for ( ; nbor<nbor_end; nbor+=n_stride) {
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int j=dev_packed[nbor];
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@ -261,6 +267,7 @@ __kernel void k_coul_long_fast(const __global numtyp4 *restrict x_,
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j &= NEIGHMASK;
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numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
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int mtype=itype+jx.w;
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// Compute r12
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numtyp delx = ix.x-jx.x;
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@ -278,15 +285,15 @@ __kernel void k_coul_long_fast(const __global numtyp4 *restrict x_,
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numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*grij);
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_erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
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fetch(prefactor,j,q_tex);
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prefactor *= qqrd2e * qtmp/r;
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force = prefactor * (_erfc + EWALD_F*grij*expm2-factor_coul) * r2inv;
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prefactor *= qqrd2e * scale[mtype] * qtmp/r;
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force = prefactor*(_erfc + EWALD_F*grij*expm2-factor_coul) * r2inv;
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f.x+=delx*force;
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f.y+=dely*force;
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f.z+=delz*force;
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if (eflag>0) {
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e_coul += prefactor*(_erfc-factor_coul);
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e_coul += prefactor*(_erfc-factor_coul);
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}
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if (vflag>0) {
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virial[0] += delx*delx*force;
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@ -59,10 +59,6 @@ class CoulLong : public BaseCharge<numtyp, acctyp> {
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// --------------------------- TYPE DATA --------------------------
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/// lj1 dummy
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UCL_D_Vec<numtyp4> lj1;
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/// lj3 dummy
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UCL_D_Vec<numtyp4> lj3;
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/// scale
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UCL_D_Vec<numtyp> scale;
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/// Special Coul values [0-3]
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@ -23,7 +23,7 @@ FILES = $(SRC) Makefile
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DIR = Obj_mingw32/
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LIB = $(DIR)libmeam.a
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OBJ = $(SRC:%.F=$(DIR)%.o)
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OBJ = $(SRC:%.F=$(DIR)%.o) $(DIR)fm_exp.o
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# ------ SETTINGS ------
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@ -23,7 +23,7 @@ FILES = $(SRC) Makefile
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DIR = Obj_mingw64/
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LIB = $(DIR)libmeam.a
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OBJ = $(SRC:%.F=$(DIR)%.o)
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OBJ = $(SRC:%.F=$(DIR)%.o) $(DIR)fm_exp.o
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# ------ SETTINGS ------
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@ -19,7 +19,7 @@ c A_meam = adjustable parameter
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c alpha_meam = sqrt(9*Omega*B/Ec)
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c rho0_meam = density scaling parameter
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c delta_meam = heat of formation for alloys
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c beta[0-3]_meam = electron density constants
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c beta[0-3]_meam = electron density constants
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c t[0-3]_meam = coefficients on densities in Gamma computation
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c rho_ref_meam = background density for reference structure
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c ibar_meam(i) = selection parameter for Gamma function for elt i,
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@ -71,7 +71,7 @@ c nrar,rdrar = spline coeff array parameters
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$ phirar3(:,:),phirar4(:,:),phirar5(:,:),phirar6(:,:)
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real*8 attrac_meam(maxelt,maxelt),repuls_meam(maxelt,maxelt)
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real*8 Cmin_meam(maxelt,maxelt,maxelt)
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real*8 Cmax_meam(maxelt,maxelt,maxelt)
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real*8 rc_meam,delr_meam,ebound_meam(maxelt,maxelt)
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@ -3,7 +3,7 @@ c
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c void meam_dens_final_(int *, int *, int *, int *, int *, double *, double *,
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c int *, int *, int *,
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c double *, double *, double *, double *, double *, double *,
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c double *, double *, double *, double *, double *, double *,
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c double *, double *, double *, double *, double *, double *,
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c double *, double *, double *, double *, double *, int *);
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c
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c Call from pair_meam.cpp has the form:
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@ -69,7 +69,7 @@ c Complete the calculation of density
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do m = 1,10
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rho3(i) = rho3(i) + v3D(m)*Arho3(m,i)*Arho3(m,i)
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enddo
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if( rho0(i) .gt. 0.0 ) then
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if (ialloy.eq.1) then
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t_ave(1,i) = t_ave(1,i)/tsq_ave(1,i)
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@ -85,10 +85,10 @@ c Complete the calculation of density
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t_ave(3,i) = t_ave(3,i)/rho0(i)
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endif
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endif
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Gamma(i) = t_ave(1,i)*rho1(i)
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Gamma(i) = t_ave(1,i)*rho1(i)
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$ + t_ave(2,i)*rho2(i) + t_ave(3,i)*rho3(i)
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if( rho0(i) .gt. 0.0 ) then
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Gamma(i) = Gamma(i)/(rho0(i)*rho0(i))
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end if
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@ -137,9 +137,9 @@ c Complete the calculation of density
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denom = 1.d0/rho_bkgd
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call dG_gam(Gamma(i),ibar_meam(elti),gsmooth_factor,G,dG)
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dGamma1(i) = (G - 2*dG*Gamma(i))*denom
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if( rho0(i) .ne. 0.d0 ) then
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dGamma2(i) = (dG/rho0(i))*denom
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else
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@ -156,7 +156,7 @@ c included for backward compatibility
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endif
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B = A_meam(elti)*Ec_meam(elti,elti)
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if( rhob .ne. 0.d0 ) then
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if (emb_lin_neg.eq.1 .and. rhob.le.0) then
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fp(i) = -B
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@ -188,7 +188,7 @@ c included for backward compatibility
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endif
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endif
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enddo
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return
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end
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@ -198,7 +198,7 @@ cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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c Compute G(Gamma) based on selection flag ibar:
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c 0 => G = sqrt(1+Gamma)
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c 1 => G = exp(Gamma/2)
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c 2 => not implemented
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c 2 => not implemented
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c 3 => G = 2/(1+exp(-Gamma))
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c 4 => G = sqrt(1+Gamma)
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c -5 => G = +-sqrt(abs(1+Gamma))
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@ -241,7 +241,7 @@ cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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c Compute G(Gamma) and dG(gamma) based on selection flag ibar:
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c 0 => G = sqrt(1+Gamma)
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c 1 => G = fm_exp(Gamma/2)
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c 2 => not implemented
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c 2 => not implemented
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c 3 => G = 2/(1+fm_exp(-Gamma))
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c 4 => G = sqrt(1+Gamma)
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c -5 => G = +-sqrt(abs(1+Gamma))
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@ -1,23 +1,23 @@
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c Extern "C" declaration has the form:
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c
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c
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c void meam_dens_init_(int *, int *, int *, double *, int *, int *, int *, double *,
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c int *, int *, int *, int *,
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c double *, double *, double *, double *, double *, double *,
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c double *, double *, double *, double *, double *, int *);
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c
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c
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c
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c
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c Call from pair_meam.cpp has the form:
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c
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c
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c meam_dens_init_(&i,&nmax,ntype,type,fmap,&x[0][0],
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c &numneigh[i],firstneigh[i],&numneigh_full[i],firstneigh_full[i],
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c &scrfcn[offset],&dscrfcn[offset],&fcpair[offset],
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c rho0,&arho1[0][0],&arho2[0][0],arho2b,
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c &arho3[0][0],&arho3b[0][0],&t_ave[0][0],&tsq_ave[0][0],&errorflag);
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c
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c
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subroutine meam_dens_init(i, nmax,
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$ ntype, type, fmap, x,
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$ numneigh, firstneigh,
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$ numneigh, firstneigh,
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$ numneigh_full, firstneigh_full,
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$ scrfcn, dscrfcn, fcpair, rho0, arho1, arho2, arho2b,
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$ arho3, arho3b, t_ave, tsq_ave, errorflag)
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@ -51,7 +51,7 @@ c Compute screening function and derivatives
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$ ntype, type, fmap)
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c Calculate intermediate density terms to be communicated
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call calc_rho1(i, nmax, ntype, type, fmap, x,
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call calc_rho1(i, nmax, ntype, type, fmap, x,
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$ numneigh, firstneigh,
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$ scrfcn, fcpair, rho0, arho1, arho2, arho2b,
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$ arho3, arho3b, t_ave, tsq_ave)
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@ -61,7 +61,7 @@ c Calculate intermediate density terms to be communicated
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cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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subroutine getscreen(i, nmax, scrfcn, dscrfcn, fcpair, x,
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subroutine getscreen(i, nmax, scrfcn, dscrfcn, fcpair, x,
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$ numneigh, firstneigh,
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$ numneigh_full, firstneigh_full,
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$ ntype, type, fmap)
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@ -99,13 +99,13 @@ cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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xitmp = x(1,i)
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yitmp = x(2,i)
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zitmp = x(3,i)
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do jn = 1,numneigh
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j = firstneigh(jn)
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eltj = fmap(type(j))
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if (eltj.gt.0) then
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c First compute screening function itself, sij
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xjtmp = x(1,j)
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yjtmp = x(2,j)
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@ -127,7 +127,7 @@ c First compute screening function itself, sij
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fcij = fc
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dfcij = dfc*drinv
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endif
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c Now compute derivatives
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dscrfcn(jn) = 0.d0
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sfcij = sij*fcij
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@ -180,23 +180,23 @@ c Note that we never have 0<cikj<Cmin here, else sij=0 (rejected above)
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coef2 = sij*dfcij/rij
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dscrfcn(jn) = dscrfcn(jn)*coef1 - coef2
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100 continue
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scrfcn(jn) = sij
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fcpair(jn) = fcij
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endif
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enddo
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endif
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return
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end
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cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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subroutine calc_rho1(i, nmax, ntype, type, fmap, x,
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subroutine calc_rho1(i, nmax, ntype, type, fmap, x,
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$ numneigh, firstneigh,
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$ scrfcn, fcpair, rho0, arho1, arho2, arho2b,
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$ arho3, arho3b, t_ave, tsq_ave)
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@ -236,7 +236,7 @@ cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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delij(1) = x(1,j) - xtmp
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delij(2) = x(2,j) - ytmp
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delij(3) = x(3,j) - ztmp
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rij2 = delij(1)*delij(1) + delij(2)*delij(2)
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rij2 = delij(1)*delij(1) + delij(2)*delij(2)
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$ + delij(3)*delij(3)
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if (rij2.lt.cutforcesq) then
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eltj = fmap(type(j))
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@ -307,7 +307,7 @@ c For ialloy = 2, use single-element value (not average)
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Arho2(nv2,j) = Arho2(nv2,j) + A2i*delij(m)*delij(n)
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nv2 = nv2+1
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do p = n,3
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Arho3(nv3,i) = Arho3(nv3,i)
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Arho3(nv3,i) = Arho3(nv3,i)
|
||||
$ + A3j*delij(m)*delij(n)*delij(p)
|
||||
Arho3(nv3,j) = Arho3(nv3,j)
|
||||
$ - A3i*delij(m)*delij(n)*delij(p)
|
||||
|
|
@ -330,7 +330,7 @@ c Screening function
|
|||
c Inputs: i = atom 1 id (integer)
|
||||
c j = atom 2 id (integer)
|
||||
c rijsq = squared distance between i and j
|
||||
c Outputs: sij = screening function
|
||||
c Outputs: sij = screening function
|
||||
use meam_data
|
||||
implicit none
|
||||
|
||||
|
|
@ -485,7 +485,7 @@ c cutoff function
|
|||
a = a*a
|
||||
a = a*a
|
||||
a = 1.d0-a
|
||||
fc = a*a
|
||||
fc = a*a
|
||||
c fc = xi
|
||||
endif
|
||||
return
|
||||
|
|
@ -558,7 +558,7 @@ c dCikj2 = derivative of Cikj w.r.t. rjk
|
|||
end
|
||||
|
||||
cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -1,13 +1,13 @@
|
|||
c Extern "C" declaration has the form:
|
||||
c
|
||||
c
|
||||
c void meam_force_(int *, int *, int *, double *, int *, int *, int *, double *,
|
||||
c int *, int *, int *, int *, double *, double *,
|
||||
c double *, double *, double *, double *, double *, double *,
|
||||
c double *, double *, double *, double *, double *, double *,
|
||||
c double *, double *, double *, double *, double *, double *, int *);
|
||||
c
|
||||
c
|
||||
c Call from pair_meam.cpp has the form:
|
||||
c
|
||||
c
|
||||
c meam_force_(&i,&nmax,&eflag_either,&eflag_global,&eflag_atom,&vflag_atom,
|
||||
c &eng_vdwl,eatom,&ntype,type,fmap,&x[0][0],
|
||||
c &numneigh[i],firstneigh[i],&numneigh_full[i],firstneigh_full[i],
|
||||
|
|
@ -15,15 +15,15 @@ c &scrfcn[offset],&dscrfcn[offset],&fcpair[offset],
|
|||
c dgamma1,dgamma2,dgamma3,rho0,rho1,rho2,rho3,frhop,
|
||||
c &arho1[0][0],&arho2[0][0],arho2b,&arho3[0][0],&arho3b[0][0],
|
||||
c &t_ave[0][0],&tsq_ave[0][0],&f[0][0],&vatom[0][0],&errorflag);
|
||||
c
|
||||
c
|
||||
|
||||
subroutine meam_force(i, nmax,
|
||||
$ eflag_either, eflag_global, eflag_atom, vflag_atom,
|
||||
$ eng_vdwl, eatom, ntype, type, fmap, x,
|
||||
$ numneigh, firstneigh, numneigh_full, firstneigh_full,
|
||||
$ scrfcn, dscrfcn, fcpair,
|
||||
$ scrfcn, dscrfcn, fcpair,
|
||||
$ dGamma1, dGamma2, dGamma3, rho0, rho1, rho2, rho3, fp,
|
||||
$ Arho1, Arho2, Arho2b, Arho3, Arho3b, t_ave, tsq_ave, f,
|
||||
$ Arho1, Arho2, Arho2b, Arho3, Arho3b, t_ave, tsq_ave, f,
|
||||
$ vatom, errorflag)
|
||||
|
||||
use meam_data
|
||||
|
|
@ -92,20 +92,20 @@ c
|
|||
c Compute forces atom i
|
||||
|
||||
elti = fmap(type(i))
|
||||
|
||||
|
||||
if (elti.gt.0) then
|
||||
xitmp = x(1,i)
|
||||
yitmp = x(2,i)
|
||||
zitmp = x(3,i)
|
||||
|
||||
|
||||
c Treat each pair
|
||||
do jn = 1,numneigh
|
||||
|
||||
|
||||
j = firstneigh(jn)
|
||||
eltj = fmap(type(j))
|
||||
|
||||
if (scrfcn(jn).ne.0.d0.and.eltj.gt.0) then
|
||||
|
||||
|
||||
sij = scrfcn(jn)*fcpair(jn)
|
||||
delij(1) = x(1,j) - xitmp
|
||||
delij(2) = x(2,j) - yitmp
|
||||
|
|
@ -115,7 +115,7 @@ c Treat each pair
|
|||
if (rij2.lt.cutforcesq) then
|
||||
rij = sqrt(rij2)
|
||||
r = rij
|
||||
|
||||
|
||||
c Compute phi and phip
|
||||
ind = eltind(elti,eltj)
|
||||
pp = rij*rdrar + 1.0D0
|
||||
|
|
@ -123,12 +123,12 @@ c Compute phi and phip
|
|||
kk = min(kk,nrar-1)
|
||||
pp = pp - kk
|
||||
pp = min(pp,1.0D0)
|
||||
phi = ((phirar3(kk,ind)*pp + phirar2(kk,ind))*pp
|
||||
phi = ((phirar3(kk,ind)*pp + phirar2(kk,ind))*pp
|
||||
$ + phirar1(kk,ind))*pp + phirar(kk,ind)
|
||||
phip = (phirar6(kk,ind)*pp + phirar5(kk,ind))*pp
|
||||
phip = (phirar6(kk,ind)*pp + phirar5(kk,ind))*pp
|
||||
$ + phirar4(kk,ind)
|
||||
recip = 1.0d0/r
|
||||
|
||||
|
||||
if (eflag_either.ne.0) then
|
||||
if (eflag_global.ne.0) eng_vdwl = eng_vdwl + phi*sij
|
||||
if (eflag_atom.ne.0) then
|
||||
|
|
@ -136,10 +136,10 @@ c Compute phi and phip
|
|||
eatom(j) = eatom(j) + 0.5*phi*sij
|
||||
endif
|
||||
endif
|
||||
|
||||
|
||||
c write(1,*) "force_meamf: phi: ",phi
|
||||
c write(1,*) "force_meamf: phip: ",phip
|
||||
|
||||
|
||||
c Compute pair densities and derivatives
|
||||
invrei = 1.d0/re_meam(elti,elti)
|
||||
ai = rij*invrei - 1.d0
|
||||
|
|
@ -152,7 +152,7 @@ c Compute pair densities and derivatives
|
|||
drhoa2i = -beta2_meam(elti)*invrei*rhoa2i
|
||||
rhoa3i = ro0i*fm_exp(-beta3_meam(elti)*ai)
|
||||
drhoa3i = -beta3_meam(elti)*invrei*rhoa3i
|
||||
|
||||
|
||||
if (elti.ne.eltj) then
|
||||
invrej = 1.d0/re_meam(eltj,eltj)
|
||||
aj = rij*invrej - 1.d0
|
||||
|
|
@ -175,7 +175,7 @@ c Compute pair densities and derivatives
|
|||
rhoa3j = rhoa3i
|
||||
drhoa3j = drhoa3i
|
||||
endif
|
||||
|
||||
|
||||
if (ialloy.eq.1) then
|
||||
rhoa1j = rhoa1j * t1_meam(eltj)
|
||||
rhoa2j = rhoa2j * t2_meam(eltj)
|
||||
|
|
@ -217,15 +217,15 @@ c Compute pair densities and derivatives
|
|||
arg1i1 = arg1i1 + Arho1(n,i)*delij(n)
|
||||
arg1j1 = arg1j1 - Arho1(n,j)*delij(n)
|
||||
arg3i3 = arg3i3 + Arho3b(n,i)*delij(n)
|
||||
arg3j3 = arg3j3 - Arho3b(n,j)*delij(n)
|
||||
arg3j3 = arg3j3 - Arho3b(n,j)*delij(n)
|
||||
enddo
|
||||
|
||||
|
||||
c rho0 terms
|
||||
drho0dr1 = drhoa0j * sij
|
||||
drho0dr2 = drhoa0i * sij
|
||||
|
||||
c rho1 terms
|
||||
a1 = 2*sij/rij
|
||||
|
||||
c rho1 terms
|
||||
a1 = 2*sij/rij
|
||||
drho1dr1 = a1*(drhoa1j-rhoa1j/rij)*arg1i1
|
||||
drho1dr2 = a1*(drhoa1i-rhoa1i/rij)*arg1j1
|
||||
a1 = 2.d0*sij/rij
|
||||
|
|
@ -233,10 +233,10 @@ c rho1 terms
|
|||
drho1drm1(m) = a1*rhoa1j*Arho1(m,i)
|
||||
drho1drm2(m) = -a1*rhoa1i*Arho1(m,j)
|
||||
enddo
|
||||
|
||||
|
||||
c rho2 terms
|
||||
a2 = 2*sij/rij2
|
||||
drho2dr1 = a2*(drhoa2j - 2*rhoa2j/rij)*arg1i2
|
||||
drho2dr1 = a2*(drhoa2j - 2*rhoa2j/rij)*arg1i2
|
||||
$ - 2.d0/3.d0*Arho2b(i)*drhoa2j*sij
|
||||
drho2dr2 = a2*(drhoa2i - 2*rhoa2i/rij)*arg1j2
|
||||
$ - 2.d0/3.d0*Arho2b(j)*drhoa2i*sij
|
||||
|
|
@ -245,7 +245,7 @@ c rho2 terms
|
|||
drho2drm1(m) = 0.d0
|
||||
drho2drm2(m) = 0.d0
|
||||
do n = 1,3
|
||||
drho2drm1(m) = drho2drm1(m)
|
||||
drho2drm1(m) = drho2drm1(m)
|
||||
$ + Arho2(vind2D(m,n),i)*delij(n)
|
||||
drho2drm2(m) = drho2drm2(m)
|
||||
$ - Arho2(vind2D(m,n),j)*delij(n)
|
||||
|
|
@ -253,14 +253,14 @@ c rho2 terms
|
|||
drho2drm1(m) = a2*rhoa2j*drho2drm1(m)
|
||||
drho2drm2(m) = -a2*rhoa2i*drho2drm2(m)
|
||||
enddo
|
||||
|
||||
|
||||
c rho3 terms
|
||||
rij3 = rij*rij2
|
||||
a3 = 2*sij/rij3
|
||||
a3a = 6.d0/5.d0*sij/rij
|
||||
drho3dr1 = a3*(drhoa3j - 3*rhoa3j/rij)*arg1i3
|
||||
drho3dr1 = a3*(drhoa3j - 3*rhoa3j/rij)*arg1i3
|
||||
$ - a3a*(drhoa3j - rhoa3j/rij)*arg3i3
|
||||
drho3dr2 = a3*(drhoa3i - 3*rhoa3i/rij)*arg1j3
|
||||
drho3dr2 = a3*(drhoa3i - 3*rhoa3i/rij)*arg1j3
|
||||
$ - a3a*(drhoa3i - rhoa3i/rij)*arg3j3
|
||||
a3 = 6*sij/rij3
|
||||
a3a = 6*sij/(5*rij)
|
||||
|
|
@ -327,7 +327,7 @@ c Compute derivatives of weighting functions t wrt rij
|
|||
dt3dr2 = a3j*(t3_meam(elti)-t3j*t3_meam(elti)**2)
|
||||
|
||||
else if (ialloy.eq.2) then
|
||||
|
||||
|
||||
dt1dr1 = 0.d0
|
||||
dt1dr2 = 0.d0
|
||||
dt2dr1 = 0.d0
|
||||
|
|
@ -352,7 +352,7 @@ c Compute derivatives of weighting functions t wrt rij
|
|||
dt2dr2 = aj*(t2_meam(elti)-t2j)
|
||||
dt3dr1 = ai*(t3_meam(eltj)-t3i)
|
||||
dt3dr2 = aj*(t3_meam(elti)-t3j)
|
||||
|
||||
|
||||
endif
|
||||
|
||||
c Compute derivatives of total density wrt rij, sij and rij(3)
|
||||
|
|
@ -393,9 +393,9 @@ c Compute derivatives wrt sij, but only if necessary
|
|||
drho1ds1 = a1*rhoa1j*arg1i1
|
||||
drho1ds2 = a1*rhoa1i*arg1j1
|
||||
a2 = 2.d0/rij2
|
||||
drho2ds1 = a2*rhoa2j*arg1i2
|
||||
drho2ds1 = a2*rhoa2j*arg1i2
|
||||
$ - 2.d0/3.d0*Arho2b(i)*rhoa2j
|
||||
drho2ds2 = a2*rhoa2i*arg1j2
|
||||
drho2ds2 = a2*rhoa2i*arg1j2
|
||||
$ - 2.d0/3.d0*Arho2b(j)*rhoa2i
|
||||
a3 = 2.d0/rij3
|
||||
a3a = 6.d0/(5.d0*rij)
|
||||
|
|
@ -403,7 +403,7 @@ c Compute derivatives wrt sij, but only if necessary
|
|||
drho3ds2 = a3*rhoa3i*arg1j3 - a3a*rhoa3i*arg3j3
|
||||
|
||||
if (ialloy.eq.1) then
|
||||
|
||||
|
||||
a1i = 0.d0
|
||||
a1j = 0.d0
|
||||
a2i = 0.d0
|
||||
|
|
@ -455,7 +455,7 @@ c Compute derivatives wrt sij, but only if necessary
|
|||
if( rho0(j) .ne. 0.d0 ) then
|
||||
aj = rhoa0i/rho0(j)
|
||||
end if
|
||||
|
||||
|
||||
dt1ds1 = ai*(t1_meam(eltj)-t1i)
|
||||
dt1ds2 = aj*(t1_meam(elti)-t1j)
|
||||
dt2ds1 = ai*(t2_meam(eltj)-t2i)
|
||||
|
|
@ -492,7 +492,7 @@ c Compute derivatives of energy wrt rij, sij and rij(3)
|
|||
do m = 1,3
|
||||
dUdrijm(m) = fp(i)*drhodrm1(m) + fp(j)*drhodrm2(m)
|
||||
enddo
|
||||
|
||||
|
||||
c Add the part of the force due to dUdrij and dUdsij
|
||||
|
||||
force = dUdrij*recip + dUdsij*dscrfcn(jn)
|
||||
|
|
@ -603,6 +603,6 @@ c end of j loop
|
|||
|
||||
c else if elti=0, this is not a meam atom
|
||||
endif
|
||||
|
||||
|
||||
return
|
||||
end
|
||||
|
|
|
|||
|
|
@ -121,7 +121,7 @@ c If i<j and term is unset, use default values (e.g. mean of i-i and j-j)
|
|||
$ - delta_meam(i,j)
|
||||
endif
|
||||
else
|
||||
Ec_meam(i,j) = (Ec_meam(i,i)+Ec_meam(j,j))/2.d0
|
||||
Ec_meam(i,j) = (Ec_meam(i,i)+Ec_meam(j,j))/2.d0
|
||||
$ - delta_meam(i,j)
|
||||
endif
|
||||
endif
|
||||
|
|
@ -147,7 +147,7 @@ c where i>j, set equal to the i<j element. Likewise for Cmax.
|
|||
enddo
|
||||
|
||||
c ebound gives the squared distance such that, for rik2 or rjk2>ebound,
|
||||
c atom k definitely lies outside the screening function ellipse (so
|
||||
c atom k definitely lies outside the screening function ellipse (so
|
||||
c there is no need to calculate its effects). Here, compute it for all
|
||||
c triplets (i,j,k) so that ebound(i,j) is the maximized over k
|
||||
do i = 1,neltypes
|
||||
|
|
@ -237,7 +237,7 @@ c phi_aa
|
|||
$ (-Z2*scrn/Z1)**n * phi_meam(rarat*arat**n,a,a)
|
||||
enddo
|
||||
endif
|
||||
|
||||
|
||||
c phi_bb
|
||||
phibb = phi_meam(rarat,b,b)
|
||||
call get_Zij(Z1,lattce_meam(b,b))
|
||||
|
|
@ -250,7 +250,7 @@ c phi_bb
|
|||
$ (-Z2*scrn/Z1)**n * phi_meam(rarat*arat**n,b,b)
|
||||
enddo
|
||||
endif
|
||||
|
||||
|
||||
if (lattce_meam(a,b).eq.'b1'.
|
||||
$ or.lattce_meam(a,b).eq.'b2') then
|
||||
c Add contributions to the B1 or B2 potential
|
||||
|
|
@ -276,11 +276,11 @@ c atoms.
|
|||
call get_sijk(C,b,b,a,s221)
|
||||
S11 = s111 * s111 * s112 * s112
|
||||
S22 = s221**4
|
||||
phir(j,nv2) = phir(j,nv2) -
|
||||
phir(j,nv2) = phir(j,nv2) -
|
||||
$ 0.75*S11*phiaa - 0.25*S22*phibb
|
||||
|
||||
endif
|
||||
|
||||
|
||||
else
|
||||
nmax = 10
|
||||
do n = 1,nmax
|
||||
|
|
@ -307,7 +307,7 @@ c endif
|
|||
phir(j,nv2) = frac*phir(j,nv2) + (1-frac)*phizbl
|
||||
endif
|
||||
endif
|
||||
|
||||
|
||||
enddo
|
||||
|
||||
c call interpolation
|
||||
|
|
@ -320,14 +320,14 @@ c call interpolation
|
|||
end
|
||||
|
||||
|
||||
c----------------------------------------------------------------------c
|
||||
c----------------------------------------------------------------------c
|
||||
c Compute MEAM pair potential for distance r, element types a and b
|
||||
c
|
||||
real*8 recursive function phi_meam(r,a,b)result(phi_m)
|
||||
use meam_data
|
||||
implicit none
|
||||
|
||||
|
||||
|
||||
integer a,b
|
||||
real*8 r
|
||||
real*8 a1,a2,a12
|
||||
|
|
@ -375,15 +375,15 @@ c calculate average weighting factors for the reference structure
|
|||
t31av = t3_meam(a)
|
||||
t32av = t3_meam(b)
|
||||
else
|
||||
scalfac = 1.0/(rho01+rho02)
|
||||
scalfac = 1.0/(rho01+rho02)
|
||||
t11av = scalfac*(t1_meam(a)*rho01 + t1_meam(b)*rho02)
|
||||
t12av = t11av
|
||||
t12av = t11av
|
||||
t21av = scalfac*(t2_meam(a)*rho01 + t2_meam(b)*rho02)
|
||||
t22av = t21av
|
||||
t22av = t21av
|
||||
t31av = scalfac*(t3_meam(a)*rho01 + t3_meam(b)*rho02)
|
||||
t32av = t31av
|
||||
t32av = t31av
|
||||
endif
|
||||
else
|
||||
else
|
||||
c average weighting factors for the reference structure, eqn. I.8
|
||||
call get_tavref(t11av,t21av,t31av,t12av,t22av,t32av,
|
||||
$ t1_meam(a),t2_meam(a),t3_meam(a),
|
||||
|
|
@ -411,10 +411,10 @@ c for c11b structure, calculate background electron densities
|
|||
rhobar1 = (Z12*rho02)**2 + 2.0/3.0*t22av*rho22**2
|
||||
rhobar1 = sqrt(rhobar1)
|
||||
endif
|
||||
else
|
||||
else
|
||||
c for other structures, use formalism developed in Huang's paper
|
||||
c
|
||||
c composition-dependent scaling, equation I.7
|
||||
c composition-dependent scaling, equation I.7
|
||||
c If using mixing rule for t, apply to reference structure; else
|
||||
c use precomputed values
|
||||
if (mix_ref_t.eq.1) then
|
||||
|
|
@ -508,8 +508,8 @@ c account for second neighbor a-a potential here...
|
|||
enddo
|
||||
endif
|
||||
phi_m = Eu/3. - F1/4. - F2/12. - phiaa
|
||||
else
|
||||
c
|
||||
else
|
||||
c
|
||||
c potential is computed from Rose function and embedding energy
|
||||
phi_m = (2*Eu - F1 - F2)/Z12
|
||||
c
|
||||
|
|
@ -519,7 +519,7 @@ c if r = 0, just return 0
|
|||
if (r.eq.0.d0) then
|
||||
phi_m = 0.d0
|
||||
endif
|
||||
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
|
|
@ -546,7 +546,7 @@ c loop over element types
|
|||
call G_gam(gam,ibar_meam(a),gsmooth_factor,
|
||||
$ Gbar,errorflag)
|
||||
endif
|
||||
|
||||
|
||||
c The zeroth order density in the reference structure, with
|
||||
c equilibrium spacing, is just the number of first neighbors times
|
||||
c the rho0_meam coefficient...
|
||||
|
|
@ -569,7 +569,7 @@ c screening)
|
|||
return
|
||||
end
|
||||
|
||||
c----------------------------------------------------------------------c
|
||||
c----------------------------------------------------------------------c
|
||||
c Shape factors for various configurations
|
||||
subroutine get_shpfcn(s,latt)
|
||||
implicit none
|
||||
|
|
@ -599,7 +599,7 @@ c call error('Lattice not defined in get_shpfcn.')
|
|||
endif
|
||||
return
|
||||
end
|
||||
c------------------------------------------------------------------------------c
|
||||
c------------------------------------------------------------------------------c
|
||||
c Average weighting factors for the reference structure
|
||||
subroutine get_tavref(t11av,t21av,t31av,t12av,t22av,t32av,
|
||||
$ t11,t21,t31,t12,t22,t32,
|
||||
|
|
@ -651,7 +651,7 @@ c call error('Lattice not defined in get_tavref.')
|
|||
endif
|
||||
return
|
||||
end
|
||||
c------------------------------------------------------------------------------c
|
||||
c------------------------------------------------------------------------------c
|
||||
c Number of neighbors for the reference structure
|
||||
subroutine get_Zij(Zij,latt)
|
||||
implicit none
|
||||
|
|
@ -681,8 +681,8 @@ c call error('Lattice not defined in get_Zij.')
|
|||
return
|
||||
end
|
||||
|
||||
c------------------------------------------------------------------------------c
|
||||
c Zij2 = number of second neighbors, a = distance ratio R1/R2, and S = second
|
||||
c------------------------------------------------------------------------------c
|
||||
c Zij2 = number of second neighbors, a = distance ratio R1/R2, and S = second
|
||||
c neighbor screening function for lattice type "latt"
|
||||
|
||||
subroutine get_Zij2(Zij2,a,S,latt,cmin,cmax)
|
||||
|
|
@ -734,7 +734,7 @@ c this really shouldn't be allowed; make sure screening is zero
|
|||
c call error('Lattice not defined in get_Zij2.')
|
||||
endif
|
||||
|
||||
c Compute screening for each first neighbor
|
||||
c Compute screening for each first neighbor
|
||||
C = 4.d0/(a*a) - 1.d0
|
||||
x = (C-cmin)/(cmax-cmin)
|
||||
call fcut(x,sijk)
|
||||
|
|
@ -744,8 +744,8 @@ c There are numscr first neighbors screening the second neighbors
|
|||
return
|
||||
end
|
||||
|
||||
|
||||
c------------------------------------------------------------------------------c
|
||||
|
||||
c------------------------------------------------------------------------------c
|
||||
subroutine get_sijk(C,i,j,k,sijk)
|
||||
use meam_data
|
||||
implicit none
|
||||
|
|
@ -757,7 +757,7 @@ c------------------------------------------------------------------------------c
|
|||
return
|
||||
end
|
||||
|
||||
c------------------------------------------------------------------------------c
|
||||
c------------------------------------------------------------------------------c
|
||||
c Calculate density functions, assuming reference configuration
|
||||
subroutine get_densref(r,a,b,rho01,rho11,rho21,rho31,
|
||||
$ rho02,rho12,rho22,rho32)
|
||||
|
|
@ -787,7 +787,7 @@ c Calculate density functions, assuming reference configuration
|
|||
rhoa32 = rho0_meam(b)*fm_exp(-beta3_meam(b)*a2)
|
||||
|
||||
lat = lattce_meam(a,b)
|
||||
|
||||
|
||||
rho11 = 0.d0
|
||||
rho21 = 0.d0
|
||||
rho31 = 0.d0
|
||||
|
|
@ -807,13 +807,13 @@ c Calculate density functions, assuming reference configuration
|
|||
rho01 = 6*rhoa02
|
||||
rho02 = 6*rhoa01
|
||||
else if (lat.eq.'dia') then
|
||||
rho01 = 4*rhoa02
|
||||
rho02 = 4*rhoa01
|
||||
rho01 = 4*rhoa02
|
||||
rho02 = 4*rhoa01
|
||||
rho31 = 32.d0/9.d0*rhoa32*rhoa32
|
||||
rho32 = 32.d0/9.d0*rhoa31*rhoa31
|
||||
else if (lat.eq.'hcp') then
|
||||
rho01 = 12*rhoa02
|
||||
rho02 = 12*rhoa01
|
||||
rho01 = 12*rhoa02
|
||||
rho02 = 12*rhoa01
|
||||
rho31 = 1.d0/3.d0*rhoa32*rhoa32
|
||||
rho32 = 1.d0/3.d0*rhoa31*rhoa31
|
||||
else if (lat.eq.'dim') then
|
||||
|
|
@ -830,7 +830,7 @@ c Calculate density functions, assuming reference configuration
|
|||
rho01 = rhoa01
|
||||
rho02 = rhoa02
|
||||
rho11 = rhoa11
|
||||
rho12 = rhoa12
|
||||
rho12 = rhoa12
|
||||
rho21 = rhoa21
|
||||
rho22 = rhoa22
|
||||
rho31 = rhoa31
|
||||
|
|
@ -858,10 +858,10 @@ c call error('Lattice not defined in get_densref.')
|
|||
|
||||
call get_Zij2(Zij2nn,arat,scrn,lat,
|
||||
$ Cmin_meam(a,a,b),Cmax_meam(a,a,b))
|
||||
|
||||
|
||||
a1 = arat*r/re_meam(a,a) - 1.d0
|
||||
a2 = arat*r/re_meam(b,b) - 1.d0
|
||||
|
||||
|
||||
rhoa01nn = rho0_meam(a)*fm_exp(-beta0_meam(a)*a1)
|
||||
rhoa02nn = rho0_meam(b)*fm_exp(-beta0_meam(b)*a2)
|
||||
|
||||
|
|
@ -895,41 +895,41 @@ c Assume Zij2nn and arat don't depend on order, but scrn might
|
|||
return
|
||||
end
|
||||
|
||||
c---------------------------------------------------------------------
|
||||
c Compute ZBL potential
|
||||
c
|
||||
real*8 function zbl(r,z1,z2)
|
||||
use meam_data , only : fm_exp
|
||||
implicit none
|
||||
integer i,z1,z2
|
||||
real*8 r,c,d,a,azero,cc,x
|
||||
dimension c(4),d(4)
|
||||
data c /0.028171,0.28022,0.50986,0.18175/
|
||||
data d /0.20162,0.40290,0.94229,3.1998/
|
||||
data azero /0.4685/
|
||||
data cc /14.3997/
|
||||
c azero = (9pi^2/128)^1/3 (0.529) Angstroms
|
||||
a = azero/(z1**0.23+z2**0.23)
|
||||
zbl = 0.0
|
||||
x = r/a
|
||||
do i=1,4
|
||||
zbl = zbl + c(i)*fm_exp(-d(i)*x)
|
||||
c---------------------------------------------------------------------
|
||||
c Compute ZBL potential
|
||||
c
|
||||
real*8 function zbl(r,z1,z2)
|
||||
use meam_data , only : fm_exp
|
||||
implicit none
|
||||
integer i,z1,z2
|
||||
real*8 r,c,d,a,azero,cc,x
|
||||
dimension c(4),d(4)
|
||||
data c /0.028171,0.28022,0.50986,0.18175/
|
||||
data d /0.20162,0.40290,0.94229,3.1998/
|
||||
data azero /0.4685/
|
||||
data cc /14.3997/
|
||||
c azero = (9pi^2/128)^1/3 (0.529) Angstroms
|
||||
a = azero/(z1**0.23+z2**0.23)
|
||||
zbl = 0.0
|
||||
x = r/a
|
||||
do i=1,4
|
||||
zbl = zbl + c(i)*fm_exp(-d(i)*x)
|
||||
enddo
|
||||
if (r.gt.0.d0) zbl = zbl*z1*z2/r*cc
|
||||
return
|
||||
end
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
c---------------------------------------------------------------------
|
||||
c Compute Rose energy function, I.16
|
||||
c
|
||||
real*8 function erose(r,re,alpha,Ec,repuls,attrac,form)
|
||||
use meam_data , only : fm_exp
|
||||
use meam_data , only : fm_exp
|
||||
implicit none
|
||||
real*8 r,re,alpha,Ec,repuls,attrac,astar,a3
|
||||
integer form
|
||||
|
||||
erose = 0.d0
|
||||
|
||||
|
||||
if (r.gt.0.d0) then
|
||||
astar = alpha * (r/re - 1.d0)
|
||||
a3 = 0.d0
|
||||
|
|
@ -950,7 +950,7 @@ c
|
|||
|
||||
return
|
||||
end
|
||||
|
||||
|
||||
c -----------------------------------------------------------------------
|
||||
|
||||
subroutine interpolate_meam(ind)
|
||||
|
|
@ -980,7 +980,7 @@ c phir interp
|
|||
phirar1(j,ind) = ((phirar(j-2,ind)-phirar(j+2,ind)) +
|
||||
$ 8.0D0*(phirar(j+1,ind)-phirar(j-1,ind)))/12.
|
||||
enddo
|
||||
|
||||
|
||||
do j = 1,nrar-1
|
||||
phirar2(j,ind) = 3.0D0*(phirar(j+1,ind)-phirar(j,ind)) -
|
||||
$ 2.0D0*phirar1(j,ind) - phirar1(j+1,ind)
|
||||
|
|
@ -989,7 +989,7 @@ c phir interp
|
|||
enddo
|
||||
phirar2(nrar,ind) = 0.0D0
|
||||
phirar3(nrar,ind) = 0.0D0
|
||||
|
||||
|
||||
do j = 1,nrar
|
||||
phirar4(j,ind) = phirar1(j,ind)/drar
|
||||
phirar5(j,ind) = 2.0D0*phirar2(j,ind)/drar
|
||||
|
|
@ -1014,7 +1014,7 @@ c
|
|||
kk = min(kk,nrar-1)
|
||||
pp = pp - kk
|
||||
pp = min(pp,1.0D0)
|
||||
compute_phi = ((phirar3(kk,ind)*pp + phirar2(kk,ind))*pp
|
||||
compute_phi = ((phirar3(kk,ind)*pp + phirar2(kk,ind))*pp
|
||||
$ + phirar1(kk,ind))*pp + phirar(kk,ind)
|
||||
|
||||
return
|
||||
|
|
|
|||
|
|
@ -14,7 +14,7 @@ c
|
|||
c
|
||||
|
||||
subroutine meam_setup_global(nelt, lat, z, ielement, atwt, alpha,
|
||||
$ b0, b1, b2, b3, alat, esub, asub,
|
||||
$ b0, b1, b2, b3, alat, esub, asub,
|
||||
$ t0, t1, t2, t3, rozero, ibar)
|
||||
|
||||
use meam_data
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
c
|
||||
c do a sanity check on index parameters
|
||||
c do a sanity check on index parameters
|
||||
subroutine meam_checkindex(num,lim,nidx,idx,ierr)
|
||||
implicit none
|
||||
integer i,num,lim,nidx,idx(3),ierr
|
||||
|
|
@ -18,20 +18,20 @@ c do a sanity check on index parameters
|
|||
enddo
|
||||
end
|
||||
|
||||
c
|
||||
c
|
||||
c Declaration in pair_meam.h:
|
||||
c
|
||||
c
|
||||
c void meam_setup_param(int *, double *, int *, int *, int *);
|
||||
c
|
||||
c
|
||||
c Call in pair_meam.cpp
|
||||
c
|
||||
c
|
||||
c meam_setup_param(&which,&value,&nindex,index,&errorflag);
|
||||
c
|
||||
c
|
||||
c
|
||||
c
|
||||
c
|
||||
c
|
||||
c The "which" argument corresponds to the index of the "keyword" array
|
||||
c in pair_meam.cpp:
|
||||
c
|
||||
c
|
||||
c 0 = Ec_meam
|
||||
c 1 = alpha_meam
|
||||
c 2 = rho0_meam
|
||||
|
|
@ -54,7 +54,7 @@ c 18 = zbl_meam
|
|||
c 19 = emb_lin_neg
|
||||
c 20 = bkgd_dyn
|
||||
|
||||
subroutine meam_setup_param(which, value, nindex,
|
||||
subroutine meam_setup_param(which, value, nindex,
|
||||
$ index, errorflag)
|
||||
|
||||
use meam_data
|
||||
|
|
@ -77,7 +77,7 @@ c 1 = alpha_meam
|
|||
call meam_checkindex(2,maxelt,nindex,index,errorflag)
|
||||
if (errorflag.ne.0) return
|
||||
alpha_meam(index(1),index(2)) = value
|
||||
|
||||
|
||||
c 2 = rho0_meam
|
||||
else if (which.eq.2) then
|
||||
call meam_checkindex(1,maxelt,nindex,index,errorflag)
|
||||
|
|
|
|||
Loading…
Reference in New Issue