| 1 | #ifndef ions_h
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| 2 | #define ions_h
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| 3 |
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| 4 | /** \file ions.h
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| 5 | * Header file for \ref ions.c
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| 6 | *
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| 7 | * Contains declarations of the functions implemented in \ref ions.c,
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| 8 | * enumerations such CoreCorrType - whether the config file has values for the
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| 9 | * core electron density - or IonMoveType - is the ion allowed to move or not -
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| 10 | * and structures for IonType, containg all Ions of a atomic type, which are all
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| 11 | * attached to Ions.
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| 12 | *
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| 13 | Project: ParallelCarParrinello
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| 14 | Jan Hamaekers
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| 15 | 2000
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| 16 |
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| 17 | File: ions.h
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| 18 | $Id: ions.h,v 1.19 2007/02/09 09:13:48 foo Exp $
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| 19 | */
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| 20 |
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| 21 |
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| 22 | // use double precision fft when available
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| 23 | #ifdef HAVE_CONFIG_H
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| 24 | #include <config.h>
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| 25 | #endif
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| 26 |
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| 27 | #ifdef HAVE_DFFTW_H
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| 28 | #include "dfftw.h"
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| 29 | #else
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| 30 | #include "fftw.h"
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| 31 | #endif
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| 32 |
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| 33 | enum CoreCorrType { NotCoreCorrected, CoreCorrected}; //!< Pseudopotential: Whether there is a correction factor for the potential ansatz or not
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| 34 | #define MaxIonMoveType 2 //!< Number of different IonMoveType
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| 35 | enum IonMoveType { MoveIon, FixedIon}; //!< Whether the Ion is movable or not (influences kinetic energy among others)
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| 36 |
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| 37 | #define MaxThermostats 6 //!< maximum number of thermostat entries in Ions#ThermostatNames and Ions#ThermostatImplemented
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| 38 | enum thermostats { None, Woodcock, Gaussian, Langevin, Berendsen, NoseHoover }; //!< Thermostat names for output
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| 39 |
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| 40 | /** Structure containing data for a single ion type.
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| 41 | * Contains Mass, atomic number, number of types, coordinates (current and the
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| 42 | * last two old positions), forces (and last one), velocity, some Pseudopotential
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| 43 | * values
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| 44 | */
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| 45 | struct IonType { /* A single Ion */
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| 46 | int Z; //!< Atomic number of ion
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| 47 | double IonMass; //!< Mass of ion
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| 48 | int Max_IonsOfType; //!< Maximum number of ions of this type (needed for memory allocation)
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| 49 | double *R; //!< coordinate (x,y,z) array for all ions of this type R[i][j] (i=x,y,z;j=1,..)
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| 50 | double *R_old; //!< (?) Remembers last position (two-dim array, see IonType::R)
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| 51 | double *R_old_old; //!< (?) Remembers position before the last one (two-dim array, see IonType::R)
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| 52 | double *FIon; //!< (?) Overall force acting on the ion (two-dim array, see IonType::R)
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| 53 | double *FIonL; //!< (?) Linear force acting on the ion (two-dim array, see IonType::R)
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| 54 | double *FIonNL; //!< (?) Nonlinear force acting on the ion (two-dim array, see IonType::R)
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| 55 | double *U; //!< Velocity of the ion (two-dim array, see IonType::R)
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| 56 | double *FIon_old; //!< (?) Remembers prior force acting on the ion (two-dim array, see IonType::R)
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| 57 | double *FEwald; //!< (?) Ewald force (two-dim array, see IonType::R)
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| 58 | double *FConstraint;//!< Constraint force acting on the ion, needed for Thermostat() (two-dim array, see IonType::R)
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| 59 | double IonFac; //!< mass-like factor in CG structure optimization to determinte step width
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| 60 | double *GammaA; //!<
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| 61 | double *SearchDir; //!<
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| 62 | double rgauss; //!< Gauss radius
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| 63 | double *alpha; //!< parameter for CSDGT gauge, see ShiftGaugeOrigin()
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| 64 | int l_max; //!< (?) Pseudopotential specific value
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| 65 | int l_loc; //!< (?) Pseudopotential specific value
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| 66 | double ZFactor; //!< (?) CalcVIFactor
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| 67 | fftw_complex *SFactor; //!< structure factor, \f$S_{I_s} (G) \f$, thereby the centre of a potential is shifted away from the origin
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| 68 | enum CoreCorrType corecorr; //!< (?) Core correction due to pseudo potential ansatz
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| 69 | enum IonMoveType *IMT; //!< Ion is moving or fixed
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| 70 | char *Name; //!< name of ion's element
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| 71 | char *Symbol; //!< short form of ion's element
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| 72 | double **sigma; //!< shielding tensor
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| 73 | double **sigma_rezi; //!< shielding tensor for reciprocal calculation
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| 74 | double **sigma_PAS; //!< Principal Axis System shielding tensor
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| 75 | double **sigma_rezi_PAS; //!< Principal Axis System shielding tensor for reciprocal calculation
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| 76 | double chi[NDIM*NDIM]; //!< magnetic susceptibility
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| 77 | double chi_PAS[NDIM]; //!< Principal Axis System magnetic susceptibility
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| 78 | };
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| 79 |
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| 80 | /** Containing structure for all ion data.
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| 81 | * Contains max types, counts, cut values, temperature and total mass among others
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| 82 | */
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| 83 | struct Ions { /* All Ions */
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| 84 | int Max_Types; //!< Number of types overall (needed for memory allocation)
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| 85 | int Max_TotalIons; //!< Maximum of of total ions (needed for memory allocation)
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| 86 | int Max_Max_IonsOfType; //!< Maximum of ions per type (needed for memory allocation)
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| 87 | int TotalZval;
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| 88 | struct IonType *I; //!< Structure containing data for each type
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| 89 | /* Ewald */
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| 90 | double R_cut; //!< Radial cut value
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| 91 | int MaxVec;
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| 92 | int MaxLocalVec;
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| 93 | double *RLatticeVec;
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| 94 | double *FTemp; //!<
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| 95 | double EKin; //!< Kinetic energy of electrons
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| 96 | double ActualTemp; //!< Actual temperature
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| 97 | double TotalMass; //!< Total mass of all ions in the structure
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| 98 | int StructOpt; //!< whether structure optimization (1) (with CG) or MD (0) shall be done
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| 99 | };
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| 100 |
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| 101 |
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| 102 | /* Functions */
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| 103 | void IonsInitRead(struct Problem *P, FILE *source);
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| 104 | void CalculateEwald(struct Problem *P, int first);
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| 105 | void RemoveIonsRead(struct Ions *I);
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| 106 | /*void CalculateIonLocalForce(struct Problem *P);*/
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| 107 | void CalculateIonForce(struct Problem *P);
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| 108 | void OutputIonForce(struct Problem *P);
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| 109 | void OutputIonCoordinates(struct Problem *P);
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| 110 | void UpdateIons(struct Problem *P);
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| 111 | void UpdateIonsR(struct Problem *P);
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| 112 | void UpdateIonsU(struct Problem *P);
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| 113 | void CalculateEnergyIonsU(struct Problem *P);
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| 114 | void ScaleTemp(struct Problem *P);
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| 115 | void GetOuterStop(struct Problem *P);
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| 116 | void CorrectForces(struct Problem *P);
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| 117 | void CorrectVelocity(struct Problem *P);
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| 118 | #endif
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