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mc_piqmc.cc
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mc_piqmc.cc
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// LIMITATION : only one atom type and one molecule type at this point
#include "mc_input.h"
#include "mc_confg.h"
#include "mc_const.h"
#include "mc_setup.h"
#include "mc_randg.h"
#include "mc_utils.h"
#include "mc_poten.h"
#include "mc_piqmc.h"
#include "mc_qworm.h"
#include "mc_estim.h"
//#include <mpi.h>
#include <omp.h>
#include <cmath>
#include "rngstream.h"
#include "omprng.h"
// counters
double ** MCTotal; // MC counters (total number of moves)
double ** MCAccep; // MC counters (number of accepted moves)
// counters for parallel 3d rotation move. They are supposed to be declared for all CPUs
double MCRotChunkAcp; // total number of rotational moves for one chunk loop
double MCRotChunkTot; // total accept number of rotational moves for one chunk loop
double MCRotTot; // the sum of all MCRotChunkTot from all CPUs
double MCRotAcp; // the sum of all MCRotChunkAcp from all CPUs
extern "C" void rotden_(double *Eulan1,double *Eulan2,double *Eulrel,double *rho,double *erot,double *esq,double *rhoprp, double *erotpr,double *erotsq,int *istop); // external fortran subroutine by Toby
extern "C" void vcord_(double *Eulang, double *RCOM, double *Rpt, double *vtable, int *Rgrd, int *THgrd, int *CHgrd, double *Rvmax, double *Rvmin, double *Rvstep, double *vpot3d, double *radret, double *theret, double *chiret, double *hatx, double *haty, double *hatz, int *ivcord);
extern "C" void rsrot_(double *Eulan1,double *Eulan2,double *X_Rot,double *Y_Rot,double *Z_Rot,double *tau,int *iodevn,double *eoff,double *rho,double *erot);
extern "C" void rsline_(double *X_Rot,double *p0,double *tau,double *rho,double *erot);
extern "C" void vspher_(double *r,double *vpot);
extern "C" void reflec_(double *coord,double *rcom,double *hatx,double *haty,double *hatz);
extern "C" void rflmfx_(double *RCOM,double *hatx,double *haty,double *hatz,double *Eulang);
extern "C" void rflmfy_(double *RCOM,double *hatx,double *haty,double *hatz,double *Eulang);
extern "C" void rflmfz_(double *RCOM,double *hatx,double *haty,double *hatz,double *Eulang);
// GG ---> potentiel H2O ---- H2O
extern "C" void caleng_(double *com_1, double *com_2, double *E_2H2O, double *Eulang_1, double *Eulang_2);
int PrintYrfl; // integer flag for printing reflected coordinates
int PrintXrfl; // integer flag for printing reflected coordinates
int PrintZrfl; // integer flag for printing reflected coordinates
void MCMolecularMove(int type)
{
int numb = MCAtom[type].numb;
double disp[NDIM];
for (int atom=0;atom<numb;atom++)
{
int offset = MCAtom[type].offset + NumbTimes*atom;
int gatom = offset/NumbTimes;
for (int id=0;id<NDIM;id++) // MOVE
disp[id] = MCAtom[type].mcstep*(rnd1()-0.5);
for (int id=0;id<NDIM;id++) // MOVE
{
#pragma omp parallel for
for (int it=0;it<NumbTimes;it++)
{
newcoords[id][offset+it] = MCCoords[id][offset+it];
newcoords[id][offset+it] += disp[id];
}
}
double deltav = 0.0; // ACCEPT/REJECT
deltav += (PotEnergy(gatom,newcoords)-PotEnergy(gatom,MCCoords));
bool Accepted = false;
if (deltav<0.0) Accepted = true;
else if
(exp(-deltav*MCTau)>rnd2()) Accepted = true;
MCTotal[type][MCMOLEC] += 1.0;
if (Accepted)
{
MCAccep[type][MCMOLEC] += 1.0;
for (int id=0;id<NDIM;id++) // save accepted configuration
{
#pragma omp parallel for
for (int it=0;it<NumbTimes;it++)
MCCoords[id][offset+it] = newcoords[id][offset+it];
}
}
} // END sum over atoms (fixed atom type)
}
void MCMolecularMoveExchange(int type)
// particular atom type
{
#ifdef DEBUG_PIMC
const char *_proc_ = __func__; // MCMolecularMoveExchange(int)
if (type != BSTYPE)
nrerror(_proc_,"Wrong atom type");
#endif
bool Accepted;
double disp[NDIM];
int numb = MCAtom[type].numb;
for (int atom=0;atom<numb;atom++)
_pflags[atom] = 0;
for (int atom=0;atom<numb;atom++)
if (_pflags[atom] == 0) // start a new cycle
{
int amax = 0; // number of atoms in the current
atom_list[amax] = atom; // exchange loop
amax ++;
int patom = PIndex[atom];
while (patom != atom) // count all atoms involved
{ // in current exchange loop
atom_list[amax] = patom;
amax ++;
_pflags[patom] = 1;
patom = PIndex[patom];
}
for (int id=0;id<NDIM;id++) // MOVE
disp[id] = MCAtom[type].mcstep*(rnd1()-0.5);
for (int ia=0;ia<amax;ia++) // loop over atoms in the current
{ // exchange loop
int offset = MCAtom[type].offset + NumbTimes*atom_list[ia];
int gatom = offset/NumbTimes;
for (int id=0;id<NDIM;id++) // MOVE
{
#pragma omp parallel for
for (int it=0;it<NumbTimes;it++)
{
newcoords[id][offset+it] = MCCoords[id][offset+it];
newcoords[id][offset+it] += disp[id];
}
}
double deltav = 0.0; // ACCEPT/REJECT
deltav += (PotEnergy(gatom,newcoords)-PotEnergy(gatom,MCCoords));
Accepted = false;
if (deltav<0.0) Accepted = true;
else if
(exp(-deltav*MCTau)>rnd2()) Accepted = true;
if (!Accepted) break;
} // END sum over atoms in the current exchange loop
MCTotal[type][MCMOLEC] += 1.0;
if (Accepted)
{
MCAccep[type][MCMOLEC] += 1.0;
for (int ia=0;ia<amax;ia++) // loop over atoms in the current
{ // exchange loop
int offset = MCAtom[type].offset + NumbTimes*atom_list[ia];
for (int id=0;id<NDIM;id++) // save accepted configuration
{
#pragma omp parallel for
for (int it=0;it<NumbTimes;it++)
MCCoords[id][offset+it] = newcoords[id][offset+it];
}
}
}
} // END sum over atoms (fixed atom type)
}
void MCBisectionMove(int type, int time) // multilevel Metropolis
{
int numb = MCAtom[type].numb;
double mclambda = MCAtom[type].lambda;
int mclevels = MCAtom[type].levels; // number of levels
int seg_size = MCAtom[type].mlsegm; // segmen size
for (int atom=0;atom<numb;atom++) // one atom to move only
{
int offset = MCAtom[type].offset + NumbTimes*atom;
int gatom = offset/NumbTimes;
// initialize the end points
int pit = (time+seg_size) % NumbTimes; // periodicity in time
for (int id=0;id<NDIM;id++)
{
newcoords[id][offset + time] = MCCoords[id][offset + time];
newcoords[id][offset + pit] = MCCoords[id][offset + pit];
}
double bnorm = 1.0/(mclambda*MCTau); // variance for gaussian sampling
bool Accepted;
int t0,t1,t2;
double pot0 = 0.0; // potential, current level
double pot1 = 0.0; // potential, previous level
for (int level=0;level<mclevels;level++) // loop over bisection levels
{
int level_seg_size = (int)pow(2.0,(mclevels-level));
double bkin_norm = bnorm/(double) level_seg_size;
double bpot_norm = MCTau*(double)(level_seg_size/2);
pot1 = pot0; // swap level potentials
pot0 = 0.0;
t2 = 0;
do // loop over middle points
{
t0 = t2; // left point
t2 = t0 + level_seg_size; // right point
t1 = (t0 + t2)/2; // middle point
int pt0 = (time + t0) % NumbTimes;
int pt1 = (time + t1) % NumbTimes;
int pt2 = (time + t2) % NumbTimes;
// change the offset if exchange
for (int id=0;id<NDIM;id++)
{
newcoords[id][offset+pt1] = 0.5*(newcoords[id][offset+pt0]+newcoords[id][offset+pt2]);
newcoords[id][offset+pt1] += gauss(bkin_norm);
}
//---------------------------- the end point approximation
pot0 += (PotEnergy(gatom,newcoords,pt1) - PotEnergy(gatom,MCCoords,pt1));
if (t0!=0) // skip the contributions of the end points
pot0 += (PotEnergy(gatom,newcoords,pt0) - PotEnergy(gatom,MCCoords,pt0));
}
while (t2<seg_size); // end the loop over middle points
// inefficient version
double deltav = (pot0-2.0*pot1); // rho(0,1;tau)
deltav *= bpot_norm;
Accepted = false;
if (deltav<0.0) Accepted = true;
else if (exp(-deltav)>rnd3()) Accepted = true;
if (!Accepted) break;
} // END loop over levels
MCTotal[type][MCMULTI] += 1.0;
if (Accepted)
{
MCAccep[type][MCMULTI] += 1.0;
for (int id=0;id<NDIM;id++) // save new coordinates
for (int it=time;it<=(time+seg_size);it++)
{
int pit = it % NumbTimes; // periodicity in time
MCCoords[id][offset+pit] = newcoords[id][offset+pit];
}
}
//-----------------------------------------------------------------------
// END bisection
//-----------------------------------------------------------------------
} // END loop over time slices/atoms
}
void MCBisectionMoveExchange(int type, int time0) // multilevel Metropolis
{
int numb = MCAtom[type].numb;
double mclambda = MCAtom[type].lambda;
int mclevels = MCAtom[type].levels; // number of levels
int seg_size = MCAtom[type].mlsegm; // segment size
for (int atom=0;atom<numb;atom++) // one atom to move only
{
int offset0 = MCAtom[type].offset + NumbTimes*atom;
int offset1 = offset0;
int time1 = time0 + seg_size; // the end of the segment
int timep = time1 % NumbTimes;
if (timep != time1)
offset1 = MCAtom[type].offset + NumbTimes*PIndex[atom];
for (int id=0;id<NDIM;id++)
{
newcoords[id][offset0 + time0] = MCCoords[id][offset0 + time0];
newcoords[id][offset1 + timep] = MCCoords[id][offset1 + timep];
}
double bnorm = 1.0/(mclambda*MCTau); // variance for gaussian sampling
bool Accepted;
int t0,t1,t2;
double pot0 = 0.0; // potential, current level
double pot1 = 0.0; // potential, previous level
for (int level=0;level<mclevels;level++) // loop over bisection levels
{
int level_seg_size = (int)pow(2.0,(mclevels-level));
double bkin_norm = bnorm/(double) level_seg_size;
double bpot_norm = MCTau*(double)(level_seg_size/2);
pot1 = pot0; // swap level potentials
pot0 = 0.0;
t2 = 0;
do // loop over middle points
{
t0 = t2; // left point
t2 = t0 + level_seg_size; // right point
t1 = (t0 + t2)/2; // middle point
int pt0 = (time0 + t0) % NumbTimes;
int pt1 = (time0 + t1) % NumbTimes;
int pt2 = (time0 + t2) % NumbTimes;
int off0 = offset0;
int off1 = offset0;
int off2 = offset0;
if (pt0 != (time0 + t0))
off0 = offset1;
if (pt1 != (time0 + t1))
off1 = offset1;
if (pt2 != (time0 + t2))
off2 = offset1;
// change the offset if exchange
for (int id=0;id<NDIM;id++)
{
newcoords[id][off1+pt1] = 0.5*(newcoords[id][off0+pt0] + newcoords[id][off2+pt2]);
newcoords[id][off1+pt1] += gauss(bkin_norm);
}
//---------------------------- the end point approximation
int gatom0 = off0/NumbTimes;
int gatom1 = off1/NumbTimes;
pot0 += (PotEnergy(gatom0,newcoords,pt1) - PotEnergy(gatom0,MCCoords,pt1));
if (t0!=0) // skip the contributions of the end points
pot0 += (PotEnergy(gatom0,newcoords,pt0) - PotEnergy(gatom0,MCCoords,pt0));
}
while (t2<seg_size); // end the loop over middle points
// inefficient version
double deltav = (pot0-2.0*pot1); // rho(0,1;tau)
deltav *= bpot_norm;
Accepted = false;
if (deltav<0.0) Accepted = true;
else if (exp(-deltav)>rnd3()) Accepted = true;
if (!Accepted) break;
} // END loop over levels
MCTotal[type][MCMULTI] += 1.0;
if (Accepted)
{
MCAccep[type][MCMULTI] += 1.0;
for (int id=0;id<NDIM;id++) // save new coordinates
for (int it=time0;it<=time1;it++)
{
int pit = it % NumbTimes; // periodicity in time
int offset = offset0;
if (pit != it)
offset = offset1;
MCCoords[id][offset+pit] = newcoords[id][offset+pit];
}
}
//-----------------------------------------------------------------------
// END bisection
//-----------------------------------------------------------------------
} // END loop over time slices/atoms
}
void MCRotationsMove(int type) // update all time slices for rotational degrees of freedom
{
#ifdef DEBUG_PIMC
const char *_proc_=__func__; // MCRotationsMove()
if (type != IMTYPE)
nrerror(_proc_,"Wrong impurity type");
if (NDIM != 3)
nrerror(_proc_,"Rotational sampling for 3D systems only");
#endif
double step = MCAtom[type].rtstep;
int offset = MCAtom[type].offset;
int atom0 = 0; // only one molecular impurtiy
offset += (NumbTimes*atom0); // the same offset for rotational
int gatom = offset/NumbTimes; // and translational degrees of freedom
double MCRotChunkTot = 0.0;
double MCRotChunkAcp = 0.0;
RngStream Rng[omp_get_num_procs()]; // initialize a parallel RNG named "Rng"
double rand1,rand2,rand3;
/*
for (int it1=0;it1<NumbRotTimes;it1++)
{
rand1=runif(Rng);
rand2=runif(Rng);
rand3=runif(Rng);
MCRotLinStep(it1,offset,gatom,type,step,rand1,rand2,rand3,MCRotChunkTot,MCRotChunkAcp);
}
*/
/*
#pragma omp parallel reduction(+: MCRotChunkTot,MCRotChunkAcp) private(rand1,rand2,rand3)
{
int tid=omp_get_thread_num();
int itini=chunksize*tid;
int itfnl=itini+chunksize;
for (int itrot=itini;itrot<itfnl-1;itrot++)
{
rand1=runif(Rng);
rand2=runif(Rng);
rand3=runif(Rng);
MCRotLinStep(itrot,offset,gatom,type,step,rand1,rand2,rand3,MCRotChunkTot,MCRotChunkAcp);
}
} // end omp parallel
for (int itrot=chunksize-1;itrot<NumbRotTimes;itrot=itrot+chunksize)
{
rand1=runif(Rng);
rand2=runif(Rng);
rand3=runif(Rng);
MCRotLinStep(itrot,offset,gatom,type,step,rand1,rand2,rand3,MCRotChunkTot,MCRotChunkAcp);
}
for (int itrot=NThreads*chunksize;itrot<NumbRotTimes;itrot++)
{
rand1=runif(Rng);
rand2=runif(Rng);
rand3=runif(Rng);
MCRotLinStep(itrot,offset,gatom,type,step,rand1,rand2,rand3,MCRotChunkTot,MCRotChunkAcp);
}
MCTotal[type][MCROTAT] += MCRotChunkTot;
MCAccep[type][MCROTAT] += MCRotChunkAcp;
*/
#pragma omp parallel for reduction(+: MCRotChunkTot,MCRotChunkAcp) private(rand1,rand2,rand3)
for (int itrot=0;itrot<NumbRotTimes;itrot=itrot+2)
{
rand1=runif(Rng);
rand2=runif(Rng);
rand3=runif(Rng);
MCRotLinStep(itrot,offset,gatom,type,step,rand1,rand2,rand3,MCRotChunkTot,MCRotChunkAcp);
}
MCTotal[type][MCROTAT] += MCRotChunkTot;
MCAccep[type][MCROTAT] += MCRotChunkAcp;
MCRotChunkTot = 0;
MCRotChunkAcp = 0;
#pragma omp parallel for reduction(+: MCRotChunkTot,MCRotChunkAcp) private(rand1,rand2,rand3)
for (int itrot=1;itrot<NumbRotTimes;itrot=itrot+2)
{
rand1=runif(Rng);
rand2=runif(Rng);
rand3=runif(Rng);
MCRotLinStep(itrot,offset,gatom,type,step,rand1,rand2,rand3,MCRotChunkTot,MCRotChunkAcp);
}
MCTotal[type][MCROTAT] += MCRotChunkTot;
MCAccep[type][MCROTAT] += MCRotChunkAcp;
}
/*
void MCRotationsMove(int type) // update all time slices for rotational degrees of freedom
{
#ifdef DEBUG_PIMC
const char *_proc_=__func__; // MCRotationsMove()
if (type != IMTYPE)
nrerror(_proc_,"Wrong impurity type");
if (NDIM != 3)
nrerror(_proc_,"Rotational sampling for 3D systems only");
#endif
double step = MCAtom[type].rtstep;
int offset = MCAtom[type].offset;
int atom0 = 0; // only one molecular impurtiy
offset += (NumbTimes*atom0); // the same offset for rotational
int gatom = offset/NumbTimes; // and translational degrees of freedom
for (int it1=0;it1<NumbRotTimes;it1++)
{
int it0 = (it1 - 1);
int it2 = (it1 + 1);
if (it0<0) it0 += NumbRotTimes; // NumbRotTimes - 1
if (it2>=NumbRotTimes) it2 -= NumbRotTimes; // 0
int t0 = offset + it0;
int t1 = offset + it1;
int t2 = offset + it2;
double n1[NDIM];
double cost = MCAngles[CTH][t1];
double phi = MCAngles[PHI][t1];
cost += (step*(rnd1()-0.5));
phi += (step*(rnd1()-0.5));
if (cost > 1.0)
{
cost = 2.0 - cost;
// phi = phi + M_PI;
}
if (cost < -1.0)
{
cost = -2.0 - cost;
// phi = phi + M_PI;
}
double sint = sqrt(1.0 - cost*cost);
newcoords[AXIS_X][t1] = sint*cos(phi);
newcoords[AXIS_Y][t1] = sint*sin(phi);
newcoords[AXIS_Z][t1] = cost;
//----------------------------------------------
// the old density
double p0 = 0.0;
double p1 = 0.0;
for (int id=0;id<NDIM;id++)
{
p0 += (MCCosine[id][t0]*MCCosine[id][t1]);
p1 += (MCCosine[id][t1]*MCCosine[id][t2]);
}
double dens_old;
double rho1,rho2,erot;
if(RotDenType == 0)
{
dens_old = SRotDens(p0,type)*SRotDens(p1,type);
}
else if(RotDenType == 1)
{
rsline_(&X_Rot,&p0,&MCRotTau,&rho1,&erot);
rsline_(&X_Rot,&p1,&MCRotTau,&rho2,&erot);
dens_old = rho1+rho2;
}
if (fabs(dens_old)<RZERO) dens_old = 0.0;
if (dens_old<0.0 && RotDenType == 0) nrerror("Rotational Moves: ","Negative rot density");
double pot_old = 0.0;
int itr0 = it1 * RotRatio; // interval to average over
int itr1 = itr0 + RotRatio; // translational time slices
for (int it=itr0;it<itr1;it++) // average over tr time slices
pot_old += (PotRotEnergy(gatom,MCCosine,it));
// the new density
p0 = 0.0;
p1 = 0.0;
for (int id=0;id<NDIM;id++)
{
p0 += (MCCosine [id][t0]*newcoords[id][t1]);
p1 += (newcoords[id][t1]*MCCosine [id][t2]);
}
double dens_new;
if(RotDenType == 0)
{
dens_new = SRotDens(p0,type)*SRotDens(p1,type);
}
else if(RotDenType == 1)
{
rsline_(&X_Rot,&p0,&MCRotTau,&rho1,&erot);
rsline_(&X_Rot,&p1,&MCRotTau,&rho2,&erot);
dens_new = rho1 + rho2;
}
if (fabs(dens_new)<RZERO) dens_new = 0.0;
if (dens_new<0.0 && RotDenType == 0) nrerror("Rotational Moves: ","Negative rot density");
double pot_new = 0.0;
for (int it=itr0;it<itr1;it++) // average over tr time slices
pot_new += (PotRotEnergy(gatom,newcoords,it));
double rd;
if(RotDenType == 0)
{
if (dens_old>RZERO)
rd = dens_new/dens_old;
else rd = 1.0;
rd *= exp(- MCTau*(pot_new-pot_old));
}
else if(RotDenType == 1)
{
rd = dens_new - dens_old - MCTau*(pot_new-pot_old);
// rd = exp(rd);
}
bool Accepted = false;
if(RotDenType == 0)
{
if (rd>1.0) Accepted = true;
else if (rd>rnd7()) Accepted = true;
}
else if (RotDenType == 1)
{
if (rd > 0.0) Accepted = true;
else if (rd > log(rnd7())) Accepted = true;
}
MCTotal[type][MCROTAT] += 1.0;
if (Accepted)
{
MCAccep[type][MCROTAT] += 1.0;
MCAngles[CTH][t1] = cost;
MCAngles[PHI][t1] = phi;
for (int id=0;id<NDIM;id++)
MCCosine [id][t1] = newcoords[id][t1];
}
} // end of the loop over time slices
}
*/
void MCRotations3D(int type) // update all time slices for rotational degrees of freedom
{
#ifdef DEBUG_PIMC
const char *_proc_=__func__; // MCRotationsMove()
if (type != IMTYPE)
nrerror(_proc_,"Wrong impurity type");
if (NDIM != 3)
nrerror(_proc_,"Rotational sampling for 3D systems only");
#endif
double step = MCAtom[type].rtstep;
// for(int atom0=0;atom0<MCAtom[type].numb;atom0++)
// {
// int offset = MCAtom[type].offset+(NumbTimes*atom0); // the same offset for rotational
// int gatom = offset/NumbTimes; // and translational degrees of freedom
// serial code
/*
MCRotChunkTot = 0;
MCRotChunkAcp = 0;
for (int it1=0;it1<NumbRotTimes;it1++)
{
MCRot3Dstep(it1,offset,gatom,type,step,MCRotChunkTot,MCRotChunkAcp);
}
MCTotal[type][MCROTAT] += MCRotChunkTot;
MCAccep[type][MCROTAT] += MCRotChunkAcp;
*/
// openmp code
MCRotChunkTot = 0;
MCRotChunkAcp = 0;
// randomseed(); //set seed according to clock
RngStream Rng[omp_get_num_procs()]; // initialize a parallel RNG named "Rng"
double rand1,rand2,rand3,rand4;
#pragma omp parallel for reduction(+: MCRotChunkTot,MCRotChunkAcp) private(rand1,rand2,rand3,rand4)
for (int itrot=0;itrot<NumbRotTimes;itrot=itrot+2)
{
for(int atom0=0;atom0<MCAtom[type].numb;atom0++)
{
int offset = MCAtom[type].offset+(NumbTimes*atom0); // the same offset for rotational
int gatom = offset/NumbTimes; // and translational degrees of freedom
rand1=runif(Rng);
rand2=runif(Rng);
rand3=runif(Rng);
rand4=runif(Rng);
MCRot3Dstep(itrot,offset,gatom,type,step,rand1,rand2,rand3,rand4,IROTSYM,NFOLD_ROT,MCRotChunkTot,MCRotChunkAcp);
}
}
MCTotal[type][MCROTAT] += MCRotChunkTot;
MCAccep[type][MCROTAT] += MCRotChunkAcp;
MCRotChunkTot = 0;
MCRotChunkAcp = 0;
#pragma omp parallel for reduction(+: MCRotChunkTot,MCRotChunkAcp) private(rand1,rand2,rand3,rand4)
for (int itrot=1;itrot<NumbRotTimes;itrot=itrot+2)
{
for(int atom0=0;atom0<MCAtom[type].numb;atom0++)
{
int offset = MCAtom[type].offset+(NumbTimes*atom0); // the same offset for rotational
int gatom = offset/NumbTimes; // and translational degrees of freedom
rand1=runif(Rng);
rand2=runif(Rng);
rand3=runif(Rng);
rand4=runif(Rng);
MCRot3Dstep(itrot,offset,gatom,type,step,rand1,rand2,rand3,rand4,IROTSYM,NFOLD_ROT,MCRotChunkTot,MCRotChunkAcp);
}
}
MCTotal[type][MCROTAT] += MCRotChunkTot;
MCAccep[type][MCROTAT] += MCRotChunkAcp;
// }
}
void MCRotLinStep(int it1,int offset,int gatom,int type,double step,double rand1,double rand2,double rand3,double &MCRotChunkTot,double &MCRotChunkAcp)
{
int it0 = (it1 - 1);
int it2 = (it1 + 1);
if (it0<0) it0 += NumbRotTimes; // NumbRotTimes - 1
if (it2>=NumbRotTimes) it2 -= NumbRotTimes; // 0
int t0 = offset + it0;
int t1 = offset + it1;
int t2 = offset + it2;
double n1[NDIM];
double cost = MCAngles[CTH][t1];
double phi = MCAngles[PHI][t1];
// cost += (step*(rnd1()-0.5));
// phi += (step*(rnd1()-0.5));
cost += (step*(rand1-0.5));
phi += (step*(rand2-0.5));
if (cost > 1.0)
{
cost = 2.0 - cost;
// phi = phi + M_PI;
}
if (cost < -1.0)
{
cost = -2.0 - cost;
// phi = phi + M_PI;
}
double sint = sqrt(1.0 - cost*cost);
newcoords[AXIS_X][t1] = sint*cos(phi);
newcoords[AXIS_Y][t1] = sint*sin(phi);
newcoords[AXIS_Z][t1] = cost;
//----------------------------------------------
// the old density
double p0 = 0.0;
double p1 = 0.0;
for (int id=0;id<NDIM;id++)
{
p0 += (MCCosine[id][t0]*MCCosine[id][t1]);
p1 += (MCCosine[id][t1]*MCCosine[id][t2]);
}
double dens_old;
double rho1,rho2,erot;
if(RotDenType == 0)
{
dens_old = SRotDens(p0,type)*SRotDens(p1,type);
}
else if(RotDenType == 1)
{
rsline_(&X_Rot,&p0,&MCRotTau,&rho1,&erot);
rsline_(&X_Rot,&p1,&MCRotTau,&rho2,&erot);
dens_old = rho1+rho2;
}
if (fabs(dens_old)<RZERO) dens_old = 0.0;
if (dens_old<0.0 && RotDenType == 0) nrerror("Rotational Moves: ","Negative rot density");
double pot_old = 0.0;
int itr0 = it1 * RotRatio; // interval to average over
int itr1 = itr0 + RotRatio; // translational time slices
for (int it=itr0;it<itr1;it++) // average over tr time slices
pot_old += (PotRotEnergy(gatom,MCCosine,it));
// the new density
p0 = 0.0;
p1 = 0.0;
for (int id=0;id<NDIM;id++)
{
p0 += (MCCosine [id][t0]*newcoords[id][t1]);
p1 += (newcoords[id][t1]*MCCosine [id][t2]);
}
double dens_new;
if(RotDenType == 0)
{
dens_new = SRotDens(p0,type)*SRotDens(p1,type);
}
else if(RotDenType == 1)
{
rsline_(&X_Rot,&p0,&MCRotTau,&rho1,&erot);
rsline_(&X_Rot,&p1,&MCRotTau,&rho2,&erot);
dens_new = rho1 + rho2;
}
if (fabs(dens_new)<RZERO) dens_new = 0.0;
if (dens_new<0.0 && RotDenType == 0) nrerror("Rotational Moves: ","Negative rot density");
double pot_new = 0.0;
for (int it=itr0;it<itr1;it++) // average over tr time slices
pot_new += (PotRotEnergy(gatom,newcoords,it));
double rd;
if(RotDenType == 0)
{
if (dens_old>RZERO)
rd = dens_new/dens_old;
else rd = 1.0;
rd *= exp(- MCTau*(pot_new-pot_old));
}
else if(RotDenType == 1)
{
rd = dens_new - dens_old - MCTau*(pot_new-pot_old);
// rd = exp(rd);
}
bool Accepted = false;
if(RotDenType == 0)
{
if (rd>1.0) Accepted = true;
// else if (rd>rnd7()) Accepted = true;
else if (rd>rand3) Accepted = true;
}
else if (RotDenType == 1)
{
if (rd > 0.0) Accepted = true;
// else if (rd > log(rnd7())) Accepted = true;
else if (rd > log(rand3)) Accepted = true;
}
MCRotChunkTot += 1.0;
if (Accepted)
{
MCRotChunkAcp += 1.0;
MCAngles[CTH][t1] = cost;
MCAngles[PHI][t1] = phi;
for (int id=0;id<NDIM;id++)
MCCosine [id][t1] = newcoords[id][t1];
}
}
void MCRot3Dstep(int it1, int offset, int gatom, int type, double step,double rand1,double rand2,double rand3,double rand4,int IROTSYM, int NFOLD_ROT,double &MCRotChunkTot,double &MCRotChunkAcp)
{
int it0 = (it1 - 1);
int it2 = (it1 + 1);
if (it0<0) it0 += NumbRotTimes; // NumbRotTimes - 1
if (it2>=NumbRotTimes) it2 -= NumbRotTimes; // 0
int t0 = offset + it0;
int t1 = offset + it1;
int t2 = offset + it2;
double cost = MCAngles[CTH][t1];
double phi = MCAngles[PHI][t1];
double chi = MCAngles[CHI][t1];
// cost += (step*(rnd1()-0.5));
cost += (step*(rand1-0.5));
// Toby change:
// cout<<"before random change "<<phi<<" "<<chi<<" "<<endl;
// phi += 2.0*M_PI*(step*(rnd1()-0.5));
// chi += 2.0*M_PI*(step*(rnd1()-0.5));
phi += 2.0*M_PI*(step*(rand2-0.5));
chi += 2.0*M_PI*(step*(rand3-0.5));
/*
// axial symmetry of the molecule controlled by IROTSYM and NFOLD_ROT. use rand1 to judge whether rotate or not
if( IROTSYM == 1 )
{
// if(rand1 < 1.0/3.0)
// chi += 2.0*M_PI/(double)NFOLD_ROT;
if(rand1 < 2.0/3.0 && rand1 >= 1.0/3.0)
chi += 2.0*M_PI/(double)NFOLD_ROT;
if(rand1 >= 2.0/3.0 )
chi -= 2.0*M_PI/(double)NFOLD_ROT;
}
*/
// get to the positive values of phi and chi
if(phi<0.0) phi = 2.0*M_PI + phi;
if(chi<0.0) chi = 2.0*M_PI + chi;
// Toby needs to recover the [0:2*Pi] range for phi and chi
phi = fmod(phi,2.0*M_PI);
chi = fmod(chi,2.0*M_PI);
if (cost > 1.0)
{
cost = 2.0 - cost;
// phi = phi + M_PI;
}
if (cost < -1.0)
{
cost = -2.0 - cost;
// phi = phi + M_PI;
}
double sint = sqrt(1.0 - cost*cost);
newcoords[PHI][t1] = phi;
newcoords[CHI][t1] = chi;