Changeset 9b2f5d for pcp


Ignore:
Timestamp:
Apr 21, 2008, 2:19:23 PM (17 years ago)
Author:
Frederik Heber <heber@…>
Children:
13d7f6
Parents:
27a5bf
git-author:
Frederik Heber <heber@…> (04/18/08 14:15:47)
git-committer:
Frederik Heber <heber@…> (04/21/08 14:19:23)
Message:

-ResetForces() declaration added
-Ions:Thermostat and others added

File:
1 edited

Legend:

Unmodified
Added
Removed

  • pcp/src/ions.h

    r27a5bf r9b2f5d  
    9292        int MaxLocalVec;
    9393  double *RLatticeVec;
    94   double *FTemp;                        //!<
     94  double *FTemp;                        //!< Array for temporary force
    9595  double EKin;                          //!< Kinetic energy of electrons
    9696  double ActualTemp;    //!< Actual temperature
    9797  double TotalMass;             //!< Total mass of all ions in the structure
    9898  int StructOpt;      //!< whether structure optimization (1) (with CG) or MD (0) shall be done
     99  int IsAngstroem;    //!< 1 - lengths in config file in angstroem, 0 - lengths in atomic units
     100  enum thermostats Thermostat;     //!< 0 - none, 1 - Woodcock, 2 - Gaussian, 3 - Langevin, 4 - Berendsen, 5 - Nose-Hoover
     101  char **ThermostatNames;
     102  int *ThermostatImplemented;
    99103};
    100104
    … …  
    115119void GetOuterStop(struct Problem *P);
    116120void CorrectForces(struct Problem *P);
     121void ResetForces(struct Problem *P);
    117122void CorrectVelocity(struct Problem *P);
    118123#endif
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