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mc_setup.h
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mc_setup.h
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#ifndef _MM_SETUP_H
#define _MM_SETUP_H 1
#include "mc_confg.h"
#include <string>
//------------- MC FLAGS ---------------------------------
extern bool WORM; // use the worm algorithm
//------------- MC SYSTEM ---------------------------------
extern bool IMPURITY; // set true if there is a molecule in the system
extern bool MINIMAGE; // set true to apply minimum image convention
extern bool CRYSTAL; // set true to use crystal geometry
//Add by Lecheng Wang, June 2014
extern bool FCC; // set true if CRYSTAL and FCC structure
extern bool HCP; // set true if CRYSTAL and HCP structure
extern bool BOSONS; // true if there're bosons in the system
extern int BSTYPE; // atom type for bosons
extern int IMTYPE; // atom type for dopant molecule
extern int ISPHER; // whether to treat the asymmetric top dopant as spherical particle. 0: no; 1: yes
extern int IREFLY; // whether to reflect all particles wrt the xz plane of the dopant, 0: no; 1: yes
extern int IREFLX; // whether to reflect all particles wrt the yz plane of the dopant, 0: no; 1: yes
extern int IREFLZ; // whether to reflect all particles wrt the xy plane of the dopant, 0: no; 1: yes
extern int IROTSYM; // whether to rotate the dopants by their body-fixed axis, 0: no; 1: yes
extern int NFOLD_ROT; // foldness of rotational symmetry of the dopant
extern bool ROTATION; // set to 1 to account for the rotational degrees of freedom
extern bool FERMIONS; // true if there're fermions in the system
extern int FERMTYPE; // atom type for fermions
extern int NUMB_ATOMS; // total number of atoms
extern int NUMB_MOLCS; // total number of molecules
extern int NUMB_ATOMTYPES; // total number of atoms types
extern int NUMB_MOLCTYPES; // total number of molecules types
extern int NDIM;
extern double Temperature;
extern double Density;
extern double *BoxSize;
extern int N1d[3];
extern double MCBeta; // imaginary time step
extern double MCTau; // imaginary time step
extern double MCRotTau; // imaginary time step for rotational degrees of freedom
extern int RotDenType; // Rotational Density Type, exact (default 0) or rattle and shake(1)
extern int RotOdEvn; // rotor symmetry info: -1 distinguishable, 0 pH2O type, 1 oH2O type
extern double RotEoff; // offset for the rotational energy estimator taken from Noya's formula at relative Euler angles = 0 0 0
extern double X_Rot; // rotational constant along principal x-axis in the unit of cm-1
extern double Y_Rot; // rotational constant along principal y-axis in the unit of cm-1
extern double Z_Rot; // rotational constant along principal z-axis in the unit of cm-1
extern int RNratio; // ratio between RS and Noya steps in hybrid rotational energy estimation
extern int NumbRotLim; // limit of number of one type of rotors
extern int NumbAtoms; // total number of atoms and molecules
extern int NumbTypes; // Number of particles' types
struct TParticle
{
int numb; // number of atoms/molecule of this type
double mass; // mass of atom/molecule
double brot; // rotational constant (for molecules only)
char type[MAX_STRING_LENGTH]; // type of atoms/molecules
char fpot[MAX_STRING_LENGTH]; // the file with the tabulated potential
int stat; // statistics: Boltzmann,BE
int pmod; // model of interaction (1D/2D, primitive/effective)
int molecule; // 1 molecule, 0 - atoms
double rtstep; // step for the rotational degrees of freedom
// char rdens [MAX_STRING_LENGTH];// the file name with the rotational density matrix
int offset; // MCCoords[][offset+NumbTimes*atom+it]
int gatom; // global atom counter: offset = NumbTimes*gatom
double mcstep; // MC step for molecular move
int levels; // number of levels for multilevel Metropolis
int mlsegm; // mlsegm = (int)pow(2.0,mclevels)
double lambda; // \hbar^2/2m
double twave2; // 4\lamda*tau
};
extern TParticle MCAtom[];
// -------------- MC TABLES -------------------------------
extern int * MCType; // convert atom number into atom type
extern int * PIndex; // permutation index
extern int * RIndex; // inverse permutation index
//------------- MC PARAMETERS -----------------------------
extern int NumbTimes; // number of time slices (Max Number of Slices)
extern int MaxnTimes; // Max number of time slices (NumbAtoms*NumbTimes)
extern int NumbRotTimes; // number of time slices for rotational degrees of freedom
extern int RotRatio; // RotRatio = NumbTimes/NumbRotTimes;
extern long int NumberOfMCPasses; // number of steps within a block
extern long int NumberOfMCBlocks; // number of blocks
extern long int InitialBlock; // starting block number
extern long int NumberOfEQBlocks; // number of equilibr blocks
//------------- NONLINEAR MOLECULAR PARAMETERS--------------
const int SizeRotDen=181*361*361;
const int SizePotTab=501*181*181;
//------------- MPI PARAMETERS ----------------------------
extern int NProcs; // the number of processors as a global variable
extern int chunksize; // the size of a chunk of rotational time slices treated by MPI
const int tagrho = 1; // tag for passing rhoprp
const int tagero = 2; // tag for passing erotpr
const int tagpot = 3; // tag for passing potential
const int tagWORM = 4; // tag for passing WORM
const int tagMCType = 5; // tag for passing MCType[NumbAtoms]
const int tagMCAtom_molecule = 6; // tag for passing MCAtom[MAX_NUMBER_TYPES].molecule
const int tagRotRatio = 7; // tag for passing RotRatio
const int tagWormtype = 8; // tag for passing Worm.type
const int tagNumbRotTimes = 9; // tag for passing NumbRotTimes
const int tagMCAtom_offset = 10; // tag for passing MCAtom[MAX_NUMBER_TYPES].offset
const int tagIMTYPE = 11; // tag for passing IMTYPE
const int tagMCAtom_numb = 12; // tag for passing MCAtom[MAX_NUMBER_TYPES].numb
const int tagNumbTypes = 13; // tag for passing NumbTypes
const int tagNumbAtoms = 14; // tag for passing NumbAtoms
const int tagMCTau = 15; // tag for passing MCTau
const int tagTAGRUN = 16; // tag for passing tagrunning
const int tagROTATION = 17; // tag for passing the flag of ROTATION
const int tagMCStartBlock = 18; // tag for passing MCStartBlock
const int tagNumberOfMCBlocks = 19; // tag for passing NumberOfMCBlocks
const int tagNumberOfMCPasses = 20; // tag for passing NumberOfMCPasses
//const int tagTZMAT = 21; // tag for passing TZMAT
const int tagRotDenType = 21;
const int tagRotOdEvn = 22;
const int tagRotEoff = 23;
const int tagARot = 24;
const int tagBRot = 25;
const int tagCRot = 26;
const int tagMCRotTau = 27;
extern int tagrunning; // tag for the running MPI tag, which runs with the loop but alway within 0-32767
const int tagUpper = 32767; // MPI tag upper limit
extern long int SEED; // random seed that depends on CPU id
//------------- OpenMP Parameters ----------------
extern int NThreads; // the number of threads as a global variable
// number of MC steps to skip ...
extern int MCSKIP_RATIO; // to save information regarding the accept ratio
extern int MCSKIP_TOTAL; // to save accumulated average
extern int MCSKIP_AVERG; // to evaluate averages
// MC move types
const int MCMAXMOVES = 3; // Max number of different types of MC moves
const int MCMOLEC = 0; // "molecule" move
const int MCMULTI = 1; // multilevel move
const int MCROTAT = 2; // rotational degrees of freedom
//-------------MC STATUS -----------------------------------
extern long int MCStartBlock;
//------------ MC DATA STORAGE -----------------------------
extern double ** MCCoords; // translational degrees of freedom
extern double ** MCCosine; // orientational cosines
extern double ** MCAngles; // cost and phi
//------------ Initial MCCoords and MCAngles;
extern double * MCCooInit; // store the read in MCCoords
extern double * MCAngInit; // store the read in MCAngles
//extern double ** TZMAT; // a temporary matrix for testing data structure
extern double ** newcoords; // buffer for new coordinates
extern int * atom_list; // buffer for atom labels
extern double * rhoprp; // rotatinal propagator for non-linear rotor
extern double * erotpr; // rotational energy estimator for non-linear rotor
extern double * erotsq; // rotational energy square estimator for non-linear rotor
extern int InitMCCoords; // integer flag for read in MCCoords;
void MCMemAlloc(void); // allocate memory
void MCMemFree(void); // free memory
//------------ MC SYSTEM OF UNITS --------------------------
struct TSystemOfUnits
{
double mass;
double energy;
double length;
double temperature;
// double momentum;
// double velocity;
// double time;
string slength;
string senergy;
};
extern TSystemOfUnits Units;
//-------------------------
extern int MPIsize; // MPI
extern int MPIrank; // MPI
//-----------------------------
void MCInitParams(void);
void MCSetUnits(void);
void MCInit(void);
void MCConfigInit(void);
void MCSetUnits_HO_TEST(void);
#endif //MM_setup.h