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mc_estim.cc
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mc_estim.cc
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// estimators for MC
#include <cmath>
#include <iomanip>
//#include <gsl/gsl_sf_legendre.h>
#include "mc_setup.h"
#include "mc_poten.h"
#include "mc_utils.h"
#include "mc_estim.h"
#include "mc_input.h"
#include "mc_qworm.h"
#include "mc_confg.h"
#include "mc_const.h"
#include <omp.h>
// ----- density distributions ----------------------------
int NUMB_DENS1D; // number of 1D density distributions
int NUMB_DENS2D; // number of 2D density distributions
int NUMB_DENS3D; // number of 3D density distributions added by Toby
const int MC_BINSR = 300; // number of bins for radius original value=500
const int MC_BINST = 50; // number of bins for theta original value=100
const int MC_BINSC = 100; // number of bins for chi, added by Toby original value=200
const double MIN_RADIUS = 0.0; // [AA], min radius for radial distribution functions
const double MAX_RADIUS = 15.0; // [AA], max radius for radial distribution functions original value=25
double _delta_radius; // \delta r for density distributions
double _delta_theta; // \delta\theta density distributions
double _delta_chi; // \delta\chi density distributions
double _max_radius; // max radius for density distributions
double _min_radius; // min radius for density distributions
double ** _gr1D; // 1D radial distribution functions
double ** _gr1D_sum; // 1D radial distribution functions accumulated
double *** _gr2D; // 2D distribution functions
double *** _gr2D_sum; // 2D distribution functions accumulated
double ** _gr3D; // 3D distribution functions, added by Toby
double ** _gr3D_sum; // 3D distribution functions accumulated, added by Toby
double * _relthe_sum; // Binning of relative euler angle theta between two rotational imaginary slices
double * _relphi_sum; // Binning of relative euler angle phi between two rotational imaginary slices
double * _relchi_sum; // Binning of relative euler angle chi between two rotational imaginary slices
double * _drgid; // radial grid for distribution functions
double * _trgid; // angular grid for distribution functions
void densities_malloc(void);
void densities_init (void);
void densities_mfree (void);
void densities_reset (int); //revised by Hui Li
void bin_1Ddensity(double,int);
void bin_2Ddensity(double,double,int);
void bin_3Ddensity(double,double,double,int);
// ----- Rotational correlation functions ----
double ** _rcf;
double ** _rcf_sum;
void rcf_malloc(void);
void rcf_init (void);
void rcf_mfree (void);
void rcf_reset (int);
// SUPER (area estimator)
double _areas[2];
double _area2[2];
double _inert[2];
const int PERP = 0;
const int PARL = 1;
// SUPER (area estimator) for non-linear dopant
double _areas3DMFF[6]; // block accumulated area tensor estimator in dopant-fixed frame
double _inert3DMFF[9]; // block accumulated classical moment of inertia in dopant-fixed frame
double _areas3DSFF[6]; // block accumulated area tensor estimator in space-fixed frame
double _inert3DSFF[9]; // block accumulated classical moment of inertia in space-fixed frame
void super_reset (void);
// integer flag
int PrintXYZprl; // for printing instantaneous xyz coordinates and permutation table for each block
// rotational energy square estimator
double ErotSQ; // asymmetric top rotational energy square estimator
double Erot_termSQ; // sum of square of each bead's rotational energy estimator
//----------------------------------------------------
int * _pflags;
double * _ploops;
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 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 *v);
extern "C" void caleng_(double *com_1, double *com_2, double *E_2H2O, double *Eulang_1, double *Eulang_2);
void InitMCEstims(void)
{
densities_init();
densities_malloc();
densities_reset (MC_TOTAL); //revised by Hui
_pflags = new int [MCAtom[BSTYPE].numb];
_ploops = new double [MCAtom[BSTYPE].numb];
if (ROTATION)
{
rcf_init();
rcf_malloc();
rcf_reset(MC_TOTAL);
}
// SAVE RESULTS OF PREVIOUS SIMULATIONS
string fname;
// energy
fname = MCFileName.c_str();
fname += IO_EXT_ENG;
if (FileExist(fname.c_str()))
{
IOFileBackUp(fname.c_str());
IOFileDelete(fname.c_str());
}
// area estimators
fname = MCFileName.c_str();
fname += IO_EXT_SUP;
if (FileExist(fname.c_str()))
{
IOFileBackUp(fname.c_str());
IOFileDelete(fname.c_str());
}
// 3d area estimators in dopant-fixed frame
fname = MCFileName.c_str();
fname += IO_EXT_MFFSUP3D;
if (FileExist(fname.c_str()))
{
IOFileBackUp(fname.c_str());
IOFileDelete(fname.c_str());
}
// 3d area estimators in space-fixed frame
fname = MCFileName.c_str();
fname += IO_EXT_SFFSUP3D;
if (FileExist(fname.c_str()))
{
IOFileBackUp(fname.c_str());
IOFileDelete(fname.c_str());
}
// exchange length
fname = MCFileName.c_str();
fname += IO_EXT_PRL;
if (FileExist(fname.c_str()))
{
IOFileBackUp(fname.c_str());
IOFileDelete(fname.c_str());
}
}
void DoneMCEstims(void)
{
densities_mfree();
delete [] _pflags;
delete [] _ploops;
if (ROTATION)
rcf_mfree();
}
void ResetMCEstims(void) // reset BLOCK averages
{
densities_reset(MC_BLOCK); //revised by Hui
if (BOSONS)
for (int atom=0;atom<MCAtom[BSTYPE].numb;atom++)
{
_pflags [atom] = 0;
_ploops [atom] = 0.0;
}
if (ROTATION)
rcf_reset(MC_BLOCK);
super_reset();
}
// ----- BEGIN densities ------------------------------
void densities_init(void)
//
// atom-atom (the same type) and
// atom-molecule distribution functions
//
// LIMITATION: the density type corresponds to the atom type
// no cross densities
{
const char *_proc_=__func__; // "densities_init()";
if ((NUMB_ATOMTYPES > 1) || (NUMB_MOLCTYPES > 1))
nrerror(_proc_,"No more then one atom/molecule type: densities and potential energy");
// if ((NUMB_MOLCTYPES>0) && (NUMB_MOLCS!=1))
// nrerror(_proc_,"Only one molecular impurity");
NUMB_DENS1D = NUMB_ATOMTYPES; //# atom-atom densities [no cross-distributions]
if (IMPURITY && (MCAtom[IMTYPE].molecule == 1))
NUMB_DENS2D = NUMB_ATOMTYPES; //# molecule-atoms distributions
// Toby adds 3d distribution
if (IMPURITY && (MCAtom[IMTYPE].molecule == 2))
NUMB_DENS3D = NUMB_ATOMTYPES+NUMB_MOLCTYPES; //# non-linear molecule-atoms distributions
_max_radius = MAX_RADIUS/Units.length; // max radius for radial distributions;
_min_radius = MIN_RADIUS/Units.length; // min radius for radial distributions;
_delta_radius = (_max_radius - _min_radius)/(double)MC_BINSR;
_delta_theta = M_PI/(double)(MC_BINST - 1);
// Toby adds chi bin
_delta_chi = 2.0*M_PI/(double)(MC_BINSC - 1);
}
void densities_malloc(void)
// memory allocation for densities
{
_gr1D = doubleMatrix(NUMB_DENS1D,MC_BINSR);
_gr1D_sum = doubleMatrix(NUMB_DENS1D,MC_BINSR);
if (IMPURITY && (MCAtom[IMTYPE].molecule == 1))
{
_gr2D = new double ** [NUMB_DENS2D];
_gr2D_sum = new double ** [NUMB_DENS2D]; //added by Hui Li
for (int id=0;id<NUMB_DENS2D;id++)
{
_gr2D[id] = doubleMatrix(MC_BINSR,MC_BINST);
_gr2D_sum[id] = doubleMatrix(MC_BINSR,MC_BINST); //added by Hui Li
}
}
// the following if block added by Toby
if (IMPURITY && (MCAtom[IMTYPE].molecule == 2))
{
_gr3D = doubleMatrix(NUMB_DENS3D,MC_BINSR*MC_BINST*MC_BINSC);
_gr3D_sum = doubleMatrix(NUMB_DENS3D,MC_BINSR*MC_BINST*MC_BINSC);
_relthe_sum = new double [MC_BINST];
_relphi_sum = new double [MC_BINSC];
_relchi_sum = new double [MC_BINSC];
}
}
void densities_mfree(void)
{
free_doubleMatrix(_gr1D);
free_doubleMatrix(_gr1D_sum);
if (IMPURITY && MCAtom[IMTYPE].molecule == 1)
{
for (int id=0;id<NUMB_DENS2D;id++)
{
free_doubleMatrix(_gr2D[id]);
free_doubleMatrix(_gr2D_sum[id]); //added by Hui Li
}
delete [] _gr2D;
delete [] _gr2D_sum; //added by Hui Li
}
if (IMPURITY && MCAtom[IMTYPE].molecule == 2)
{
free_doubleMatrix(_gr3D);
free_doubleMatrix(_gr3D_sum);
}
}
void densities_reset(int mode) //revised by Hui Li
{
#ifdef DEBUG_PIMC
const char *_proc_= __func__; // rcf_reset()
if ((mode != MC_BLOCK) && (mode != MC_TOTAL))
nrerror(_proc_,"Unknow mode");
#endif
for (int id=0;id<NUMB_DENS1D;id++)
for (int ir=0;ir<MC_BINSR;ir++)
{
if(mode == MC_BLOCK)
_gr1D[id][ir] = 0.0;
if(mode == MC_TOTAL)
_gr1D_sum[id][ir] = 0.0;
}
if (IMPURITY && (MCAtom[IMTYPE].molecule == 1))
for (int id=0;id<NUMB_DENS2D;id++)
for (int ir=0;ir<MC_BINSR;ir++)
for (int it=0;it<MC_BINST;it++)
{
if(mode == MC_BLOCK)
_gr2D[id][ir][it] = 0.0; // block average
if(mode == MC_TOTAL)
_gr2D_sum[id][ir][it] = 0.0; // accumulated average
}
if (IMPURITY && (MCAtom[IMTYPE].molecule == 2))
{
for (int id=0;id<NUMB_DENS3D;id++)
for (int ir=0;ir<MC_BINSR;ir++)
for (int it=0;it<MC_BINST;it++)
for (int ic=0;ic<MC_BINSC;ic++)
{
int ijk = (ir*MC_BINST + it)*MC_BINSC + ic;
if(mode == MC_BLOCK)
_gr3D[id][ijk] = 0.0; // block average
if(mode == MC_TOTAL)
_gr3D_sum[id][ijk] = 0.0; // accumulated average
}
if(mode == MC_TOTAL)
{
for (int it=0;it<MC_BINST;it++)
_relthe_sum[it]=0.0;
for (int ic=0;ic<MC_BINSC;ic++)
{
_relphi_sum[ic]=0.0;
_relchi_sum[ic]=0.0;
}
}
}
}
//------- RCF -------------------
void rcf_init(void)
{
}
void rcf_malloc(void)
// memory allocation for rotational correlation functions
{
_rcf = doubleMatrix(NUMB_RCF,NumbRotTimes);
_rcf_sum = doubleMatrix(NUMB_RCF,NumbRotTimes);
}
void rcf_mfree(void)
{
free_doubleMatrix(_rcf);
free_doubleMatrix(_rcf_sum);
}
void rcf_reset(int mode)
{
#ifdef DEBUG_PIMC
const char *_proc_= __func__; // rcf_reset()
if ((mode != MC_BLOCK) && (mode != MC_TOTAL))
nrerror(_proc_,"Unknow mode");
#endif
for (int ip=0;ip<NUMB_RCF; ip++)
for (int it=0;it<NumbRotTimes;it++)
{
_rcf [ip][it] = 0.0; // block average
if (mode == MC_TOTAL) // total average
_rcf_sum[ip][it] = 0.0;
}
}
/*
//added by Hui Li
double GetPotEnergy_Diff(void)
{
const char *_proc_=__func__; // GetPotEnergy_Diff()
#ifdef DEBUG_WORM
if (Worm.exists)
nrerror(_proc_," Only for Z-configurations");
#endif
double dr[NDIM];
double dspot = 0.0;
for (int atom0=0;atom0<(NumbAtoms-1);atom0++)
for (int atom1=(atom0+1);atom1<NumbAtoms;atom1++)
{
int type0 = MCType[atom0];
int type1 = MCType[atom1];
int offset0 = NumbTimes*atom0;
int offset1 = NumbTimes*atom1;
for (int it=0;it<NumbTimes;it++)
{
int t0 = offset0 + it;
int t1 = offset1 + it;
double dr2 = 0.0;
for (int id=0;id<NDIM;id++)
{
dr[id] = (MCCoords[id][t0] - MCCoords[id][t1]);
if (MINIMAGE)
dr[id] -= (BoxSize[id]*rint(dr[id]/BoxSize[id]));
dr2 += (dr[id]*dr[id]);
}
//#ifdef _CUTOFF_
// if (dr2<dljcutoff2)
//#endif
double r = sqrt(dr2);
//----------- [ATOM - MOLECULE] ----------------------
if (MCAtom[type0].molecule||MCAtom[type1].molecule) // 2D interaction
{
// type 1 is a molecule
int sgn = 1; // set to -1 to correct the orientaion of dr
int tm = offset1 + it/RotRatio;
// int tm = offset1 + floor((double)it/(double)RotRatio);
int typep = type1; // define the type of the potential
int typed = type0; // define the type of the density
// type 0 is a molecule ?
if (MCAtom[type0].molecule) // does not work for two molecules
{
sgn = -1;
tm = offset0 + it/RotRatio;
typep = type0;
typed = type1;
}
double cost = 0.0;
for (int id=0;id<NDIM;id++) // n*dr = r*cos(theta)
cost += (MCCosine[id][tm]*dr[id]);
cost /= r; // cos(theta)
cost *= sgn; // correct the orientation
dspot += DLPot2D(r,cost,typep); // potential differencies
}
} // LOOP OVER TIME SLICES
} // LOOP OVER ATOM PAIRS
return (dspot/(double)NumbTimes);
}
*/
double GetPotEnergy_Densities(void)
// should be compatible with PotEnergy() from mc_piqmc.cc
{
const char *_proc_=__func__; // GetPotEnergy_Densities()
#ifdef DEBUG_WORM
if (Worm.exists)
nrerror(_proc_," Only for Z-configurations");
#endif
// double dr[NDIM];
double spot = 0.0;
for (int atom0=0;atom0<(NumbAtoms-1);atom0++)
for (int atom1=(atom0+1);atom1<NumbAtoms;atom1++)
{
int type0 = MCType[atom0];
int type1 = MCType[atom1];
int offset0 = NumbTimes*atom0;
int offset1 = NumbTimes*atom1;
double spot_pair=0.0;
#pragma omp parallel for reduction(+: spot_pair)
for (int it=0;it<NumbTimes;it++)
{
double dr[NDIM];
int t0 = offset0 + it;
int t1 = offset1 + it;
double dr2 = 0.0;
for (int id=0;id<NDIM;id++)
{
dr[id] = (MCCoords[id][t0] - MCCoords[id][t1]);
if (MINIMAGE)
dr[id] -= (BoxSize[id]*rint(dr[id]/BoxSize[id]));
dr2 += (dr[id]*dr[id]);
}
//#ifdef _CUTOFF_
// if (dr2<dljcutoff2)
//#endif
double r = sqrt(dr2);
//----------- [ATOM - MOLECULE] ----------------------
if ((MCAtom[type0].molecule == 1)||(MCAtom[type1].molecule == 1)) // 2D interaction
{
// type 1 is a molecule
int sgn = 1; // set to -1 to correct the orientaion of dr
int tm = offset1 + it/RotRatio;
// int tm = offset1 + floor((double)it/(double)RotRatio);
int typep = type1; // define the type of the potential
int typed = type0; // define the type of the density
// type 0 is a molecule ?
if (MCAtom[type0].molecule == 1) // does not work for two molecules
{
sgn = -1;
tm = offset0 + it/RotRatio;
typep = type0;
typed = type1;
}
double cost = 0.0;
for (int id=0;id<NDIM;id++) // n*dr = r*cos(theta)
cost += (MCCosine[id][tm]*dr[id]);
cost /= r; // cos(theta)
cost *= sgn; // correct the orientation
bin_2Ddensity (r,cost,typed); // densities
spot_pair += LPot2D(r,cost,typep); // potential energy
// cout<<"it="<<it<<" spot_pair="<<spot_pair<<" LPot2D="<<LPot2D(r,cost,typep)<<endl;
}
//----------- [ATOM - NON-LINEAR MOLECULE] ----------------------
else if (((MCAtom[type0].molecule == 2)||(MCAtom[type1].molecule == 2)) && (MCAtom[type0].molecule != MCAtom[type1].molecule) ) // 3D interaction, no density is calculated now
{
int tm;
int typed;
double RCOM[3];
double Rpt[3];
double Eulang[3];
double vpot3d;
double radret;
double theret;
double chiret;
double hatx[3];
double haty[3];
double hatz[3];
int ivcord = 0;
if(MCAtom[type0].molecule == 2)
{
// determine type of atoms for bin_3Ddensity
typed = type1;
tm = offset0 + it/RotRatio;
for (int id=0;id<NDIM;id++)
{
RCOM[id] = MCCoords[id][t0];
Rpt[id] = MCCoords[id][t1];
}
}
else
{
// determine type of atoms for bin_3Ddensity
typed = type0;
tm = offset1 + it/RotRatio;
for (int id=0;id<NDIM;id++)
{
Rpt[id] = MCCoords[id][t0];
RCOM[id] = MCCoords[id][t1];
}
}
Eulang[PHI]=MCAngles[PHI][tm];
Eulang[CTH]=acos(MCAngles[CTH][tm]);
Eulang[CHI]=MCAngles[CHI][tm];
if( ISPHER == 0)
{
vcord_(Eulang,RCOM,Rpt,vtable,&Rgrd,&THgrd,&CHgrd,&Rvmax,&Rvmin,&Rvstep,&vpot3d,&radret,&theret,&chiret,hatx,haty,hatz,&ivcord);
}
else if( ISPHER == 1)
{
radret = r;
vspher_(&radret,&vpot3d);
theret = 0.0;
chiret = 0.0;
}
bin_3Ddensity (radret,theret,chiret,typed); // accumulate density
spot_pair += vpot3d;
}
//---------[NON-LINEAR - NON-LINEAR from GG]
else if ( ((MCAtom[type0].molecule == 2) && (MCAtom[type1].molecule == 2)) && (MCAtom[IMTYPE].numb > 1) )
{
// if ( (MCType[atom0] == IMTYPE) && (MCType[atom1] == IMTYPE) )
// {
// if ( (MCAtom[type0].molecule == 2) && (MCAtom[type1].molecule == 2) )
// {
// cout<<"Le if de GG: MCAtom[type0].molecule MCAtom[type1].molecule"<<MCAtom[type0].molecule<<" "<<MCAtom[type1].molecule<<endl;
double com_1[3];
double com_2[3];
double Eulang_1[3];
double Eulang_2[3];
double E_2H2O;
for (int id=0;id<NDIM;id++)
{
com_1[id] = MCCoords[id][t0];
com_2[id] = MCCoords[id][t1];
}
int tm0=offset0 + it/RotRatio;
int tm1=offset1 + it/RotRatio;
Eulang_1[PHI]=MCAngles[PHI][tm0];
Eulang_1[CTH]=acos(MCAngles[CTH][tm0]);
Eulang_1[CHI]=MCAngles[CHI][tm0];
Eulang_2[PHI]=MCAngles[PHI][tm1];
Eulang_2[CTH]=acos(MCAngles[CTH][tm1]);
Eulang_2[CHI]=MCAngles[CHI][tm1];
caleng_(com_1, com_2, &E_2H2O,
Eulang_1, Eulang_2);
spot_pair += E_2H2O;
// } //
// }
}
//------------- [ATOM - ATOM] -------------------------------
else // only one atom type
if ((type0 == type1) && MCAtom[type0].molecule == 0) // no "cross" densities
{
bin_1Ddensity (r,type1); // densities
spot_pair += SPot1D(r,type1); // potential energy
}
} // LOOP OVER TIME SLICES
spot += spot_pair;
} // LOOP OVER ATOM PAIRS
// cout<<"in GetPotDensity"<<" _gr1D[0][80]="<<_gr1D[0][80]<<" _gr1D_sum[0][80]="<<_gr1D_sum[0][80]<<endl;
// cout<<"spot="<<spot<<endl;
return (spot/(double)NumbTimes);
}
double GetPotEnergy(void)
// should be compatible with PotEnergy() from mc_piqmc.cc
{
const char *_proc_=__func__; // GetPotEnergy_Densities()
#ifdef DEBUG_WORM
if (Worm.exists)
nrerror(_proc_," Only for Z-configurations");
#endif
// double dr[NDIM];
double spot = 0.0;
for (int atom0=0;atom0<(NumbAtoms-1);atom0++)
for (int atom1=(atom0+1);atom1<NumbAtoms;atom1++)
{
int type0 = MCType[atom0];
int type1 = MCType[atom1];
int offset0 = NumbTimes*atom0;
int offset1 = NumbTimes*atom1;
double spot_pair=0.0;
#pragma omp parallel for reduction(+: spot_pair)
for (int it=0;it<NumbTimes;it++)
{
double dr[NDIM];
int t0 = offset0 + it;
int t1 = offset1 + it;
double dr2 = 0.0;
for (int id=0;id<NDIM;id++)
{
dr[id] = (MCCoords[id][t0] - MCCoords[id][t1]);
if (MINIMAGE)
dr[id] -= (BoxSize[id]*rint(dr[id]/BoxSize[id]));
dr2 += (dr[id]*dr[id]);
}
//#ifdef _CUTOFF_
// if (dr2<dljcutoff2)
//#endif
double r = sqrt(dr2);
//----------- [ATOM - MOLECULE] ----------------------
if ((MCAtom[type0].molecule == 1)||(MCAtom[type1].molecule == 1)) // 2D interaction
{
// type 1 is a molecule
int sgn = 1; // set to -1 to correct the orientaion of dr
int tm = offset1 + it/RotRatio;
// int tm = offset1 + floor((double)it/(double)RotRatio);
int typep = type1; // define the type of the potential
int typed = type0; // define the type of the density
// type 0 is a molecule ?
if (MCAtom[type0].molecule == 1) // does not work for two molecules
{
sgn = -1;
tm = offset0 + it/RotRatio;
typep = type0;
typed = type1;
}
double cost = 0.0;
for (int id=0;id<NDIM;id++) // n*dr = r*cos(theta)
cost += (MCCosine[id][tm]*dr[id]);
cost /= r; // cos(theta)
cost *= sgn; // correct the orientation
// bin_2Ddensity (r,cost,typed); // densities
spot_pair += LPot2D(r,cost,typep); // potential energy
}
//----------- [ATOM - NON-LINEAR MOLECULE] ----------------------
else if (((MCAtom[type0].molecule == 2)||(MCAtom[type1].molecule == 2)) && (MCAtom[type0].molecule != MCAtom[type1].molecule) ) // 3D interaction, no density is calculated now
{
int tm;
int typed;
double RCOM[3];
double Rpt[3];
double Eulang[3];
double vpot3d;
double radret;
double theret;
double chiret;
double hatx[3];
double haty[3];
double hatz[3];
int ivcord = 0;
if(MCAtom[type0].molecule == 2)
{
// determine type of atoms for bin_3Ddensity
typed = type1;
tm = offset0 + it/RotRatio;
for (int id=0;id<NDIM;id++)
{
RCOM[id] = MCCoords[id][t0];
Rpt[id] = MCCoords[id][t1];
}
}
else
{
// determine type of atoms for bin_3Ddensity
typed = type0;
tm = offset1 + it/RotRatio;
for (int id=0;id<NDIM;id++)
{
Rpt[id] = MCCoords[id][t0];
RCOM[id] = MCCoords[id][t1];
}
}
Eulang[PHI]=MCAngles[PHI][tm];
Eulang[CTH]=acos(MCAngles[CTH][tm]);
Eulang[CHI]=MCAngles[CHI][tm];
if( ISPHER == 0)
{
vcord_(Eulang,RCOM,Rpt,vtable,&Rgrd,&THgrd,&CHgrd,&Rvmax,&Rvmin,&Rvstep,&vpot3d,&radret,&theret,&chiret,hatx,haty,hatz,&ivcord);
}
else if( ISPHER == 1)
{
radret = r;
vspher_(&radret,&vpot3d);
theret = 0.0;
chiret = 0.0;
}
// bin_3Ddensity (radret,theret,chiret,typed); // accumulate density
spot_pair += vpot3d;
}
//---------[NON-LINEAR - NON-LINEAR from GG]
else if ( ((MCAtom[type0].molecule == 2) && (MCAtom[type1].molecule == 2)) && (MCAtom[IMTYPE].numb > 1) )
{
// if ( (MCType[atom0] == IMTYPE) && (MCType[atom1] == IMTYPE) )
// {
// if ( (MCAtom[type0].molecule == 2) && (MCAtom[type1].molecule == 2) )
// {
// cout<<"Le if de GG: MCAtom[type0].molecule MCAtom[type1].molecule"<<MCAtom[type0].molecule<<" "<<MCAtom[type1].molecule<<endl;
double com_1[3];
double com_2[3];
double Eulang_1[3];
double Eulang_2[3];
double E_2H2O;
for (int id=0;id<NDIM;id++)
{
com_1[id] = MCCoords[id][t0];
com_2[id] = MCCoords[id][t1];
}
int tm0=offset0 + it/RotRatio;
int tm1=offset1 + it/RotRatio;
Eulang_1[PHI]=MCAngles[PHI][tm0];
Eulang_1[CTH]=acos(MCAngles[CTH][tm0]);
Eulang_1[CHI]=MCAngles[CHI][tm0];
Eulang_2[PHI]=MCAngles[PHI][tm1];
Eulang_2[CTH]=acos(MCAngles[CTH][tm1]);
Eulang_2[CHI]=MCAngles[CHI][tm1];
caleng_(com_1, com_2, &E_2H2O,
Eulang_1, Eulang_2);
spot_pair += E_2H2O;
// } //
// }
}
//------------- [ATOM - ATOM] -------------------------------
else // only one atom type
if ((type0 == type1) && MCAtom[type0].molecule == 0) // no "cross" densities
{
// bin_1Ddensity (r,type1); // densities
spot_pair += SPot1D(r,type1); // potential energy
}
} // LOOP OVER TIME SLICES
spot += spot_pair;
} // LOOP OVER ATOM PAIRS
// cout<<"in GetPotDensity"<<" _gr1D[0][80]="<<_gr1D[0][80]<<" _gr1D_sum[0][80]="<<_gr1D_sum[0][80]<<endl;
return (spot/(double)NumbTimes);
}
double GetKinEnergy(void)
{
#ifdef DEBUG_PIMC
const char *_proc_=__func__; // GetKinEnergy()
#ifdef DEBUG_WORM
if (Worm.exists)
nrerror(_proc_," Only for Z-configurations");
#endif
#endif
int numb = 0; // atom number counter, grand canonical
double r2avr = 0.0; // <r^2>
for (int atom=0;atom<NumbAtoms;atom++)
{
numb ++; // grand canonical only
int type = MCType[atom];
int offset0 = NumbTimes*atom;
int offset1;
int gatom = MCAtom[type].offset/NumbTimes;
double sum = 0.0;
#pragma omp parallel for reduction(+: sum)
for (int it=0;it<NumbTimes;it++)
{
int t0 = offset0 + it;
offset1 = offset0;
if ((MCAtom[type].stat == BOSE) && ((it+1) == NumbTimes))
offset1 = NumbTimes*(gatom + PIndex[atom-gatom]);
int t1 = offset1 + (it+1) % NumbTimes; // = offset1
for (int dim=0;dim<NDIM;dim++)
{
double dr = MCCoords[dim][t0] - MCCoords[dim][t1];
if (MINIMAGE)
dr -= (BoxSize[dim]*rint(dr/BoxSize[dim]));
sum += (dr*dr);
}
} // END loop over time slices
r2avr += (sum/(4.0*MCBeta*MCAtom[type].lambda));
} // END loop over atoms
#ifdef DEBUG_PIMC
if (numb != NumbAtoms) // should be removed for grand canonical calculations
nrerror(_proc_,"Wrong number of atoms");
#endif
// r2avr /= (double)numb;
double kin = (double)NumbTimes*Temperature*(0.5*(double)(NDIM*numb) - r2avr);
return kin;
}
double GetRotEnergy(void)
{
int type = IMTYPE;
int offset = MCAtom[type].offset;
int atom = 0; // only one molecular impurtiy
offset += (NumbTimes*atom);
int gatom = offset/NumbTimes; // the same offset for rot and trans degrees
double srot = 0.0;
ErotSQ=0.0;
Erot_termSQ=0.0;
for (int it0=0;it0<NumbRotTimes;it0++)
{
int t0 = offset + it0;
int t1 = offset + (it0 + 1) % NumbRotTimes;
double p0 = 0.0;
for (int id=0;id<NDIM;id++)
p0 += (MCCosine[id][t0]*MCCosine[id][t1]);
if(RotDenType == 0)
{
double rdens = SRotDens(p0,type);
if (fabs(rdens)>RZERO) // need to find asymptotic for small rot dens
srot += (SRotDensDeriv(p0,type)/rdens);
Erot_termSQ += (SRotDensDeriv(p0,type)/rdens)*(SRotDensDeriv(p0,type)/rdens);
ErotSQ += SRotDensEsqrt(p0,type)/rdens;
}
else if(RotDenType == 1)
{
double rho,erot;
rsline_(&X_Rot,&p0,&MCRotTau,&rho,&erot);
// srot += erot/(double)NumbRotTimes;
srot += rho;
}
}
if(RotDenType == 1)
{
srot = srot/(double)NumbRotTimes;
srot = srot/MCRotTau + 1.0/MCRotTau;
}
return (srot);
}
double GetRotE3D(void)
{
int type = IMTYPE;
int offset = MCAtom[type].offset;
double ERot3D=0.0;
ErotSQ=0.0;
Erot_termSQ=0.0;
for(int atom = 0;atom<MCAtom[type].numb;atom++) // multi molecular impurtiy