Changeset 995ff3 for pcp/src

Timestamp:

Apr 18, 2008, 1:31:02 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

094b41

Parents:

f915e1

Message:

declaration of Thermostats() and various variables needed in Run structure

File:

• pcp/src/run.h (modified) (4 diffs)

pcp/src/run.h

@@ -55 +55 @@
   
   int DoBrent;                    //!< whether line search shall be approximative (0) or numerically exact by a brent algorithm (1) per wave function
-  int UseForcesFile;                            //!< 1 - do not calculate electronic forces but parse values from file, 0 - calculate force by solving ground state problem
+        int UseForcesFile;                                                      //!< 1 - do not calculate electronic forces but parse values from file, 0 - calculate force by solving ground state problem
   int UseOldPsi;                  //!< 1 - old Psis are used, 0 - not
-  int UseAddGramSch;                            //!< whether additional Gram-Schmidt-Orthogonalization is used
+  int UseAddGramSch;                                                    //!< whether additional Gram-Schmidt-Orthogonalization is used
   int DoCalcCGGauss;              //!< whether to calculate the gaussian part in the second derivative of the hartree exchange potential or not
   int DoUnOccupied;               //!< whether unoccupied states shall be minimised in a separate run per level or not
@@ -84 +84 @@
 
   int MaxOuterStep;                                                             //!< maximum number of MolecularDynamics steps
+  int MaxStructOptStep;               //!< maximum number of structure optimization steps
   int NewRStep;                   //!< holds count of how often the ions were moved (position R has changed)
   int MaxMinStepFactor;           //!< Additional factor for setting RunStruct::ActualMaxMinStep, see InitRun()
@@ -110 +111 @@
   int OutVisStep;                                                                               //!< Output data for OpenDX every ..th step
   int OutSrcStep;                                                                               //!< Output data for measurements every ..th step
-  int OuterStep;                    //!< Current MD/CG/Simplex step in structure optimization
+  int OuterStep;                    //!< Current MD step
+  int StructOptStep;                //!< Current step in structure optimization
   double TargetTemp;                                                            //!< Target temperature
   int ScaleTempStep;                                                            //!< MD temperature is scaled every ..step
+  double HooverMass;                //!< Hoover Mass for Nose-Hoover Thermostat in atom mass units (not atom_ic_ units), \sa Thermostat()
+  double TempFrequency;             //!< collision frequency for Langevin/Stochastic Thermostat/\f$\tau_T\f$ for Berendsen Thermostat, \sa Thermostat()
+  double alpha;                     //!< interpolation coefficent for Langevin/Stochastic Thermostat, \sa Thermostat()
   double EpsWannier;                //!< tolerance value for spread minimisation of orbitals, \sa ComputeMLWF()
+  
+  double BField[NDIM];
   
   char **MinimisationName;
@@ -133 +140 @@
 void SetCurrentMinState(struct Problem *P, enum PsiTypeTag state);
 int CalculateMinimumStop(struct Problem *P, int SuperStop);
+void Thermostats(struct Problem *P, enum thermostats i);
 #endif