source: pcp/src/run.h@ 64ca279

Last change on this file since 64ca279 was a0bcf1, checked in by Frederik Heber <heber@…>, 17 years ago

-initial commit
-Minimum set of files needed from ESPACK SVN repository
-Switch to three tantamount package parts instead of all relating to pcp (as at some time Ralf's might find inclusion as well)
  • Property mode set to 100644
File size: 9.1 KB
RevLine 
[a0bcf1]1#ifndef run_h
2#define run_h
3
4/** \file run.h
5 * Header file for \ref run.c
6 *
7 * Contains declarations of the functions implemented in \ref run.c and declaration
8 * of RunStruct structure, which contains LatticeLevels, do or don't variables and
9 * all the current stop conditions.
10 *
11 Project: ParallelCarParrinello
12 Jan Hamaekers
13 2000
14
15 File: run.h
16 $Id: run.h,v 1.42 2007/02/09 09:37:29 foo Exp $
17*/
18
19#define RUNMAXOLD 2 //!< store this many old values of relative kinetic and total energ in RunStruct
20
21
22/** Structure containing values needed during the simulation.
23 * contains values such as LatticeLevel, densities, MaxMinStep, UseAddGramSch,
24 * deltat, energies, MeanForce
25 */
26struct RunStruct {
27 struct LatticeLevel *LevS; //!< _S_tandard level
28 int LevSNo; //!< number of standard level within Lattice::Lev array
29 struct LatticeLevel *Lev0; //!< topmost (zeroth) level
30 int Lev0No; //!< number of topmost level within Lattice::Lev array
31 struct LatticeLevel *LevR; //!< _R_iemann level (only for RiemannTensor use)
32 int LevRNo; //!< number of Riemann level within Lattice::Lev array
33 struct LatticeLevel *LevRS; //!< _R_iemann _S_tandard level (only for RiemannTensor use)
34 int LevRSNo; //!< number of Riemann standard level within Lattice::Lev array
35 struct LatticeLevel *LevR0; //!< _R_iemann topmost level (only for RiemannTensor use)
36 int LevR0No; //!< number of Riemann topmost level within Lattice::Lev array
37 struct LatticeLevel *InitLevS; //!< initial _S_tandard LatticeLevel
38 int InitLevSNo; //!< number of initial standard level within Lattice::Lev array
39 struct LatticeLevel *InitLev0; //!< initial topmost (zeroth) level
40 int InitLev0No; //!< number of inital topmost level within Lattice::Lev array
41 double FactorDensityR; //!< one over volume of lattice cell
42 double FactorDensityC; //!< volume of lattice cell
43 int ActualLocalPsiNo; //!< number among local Psis of wave function currently minimised
44 int OldActualLocalPsiNo; //!< number among local Psis of wave function minimised last step
45
46 int MinStep; //!< holds count of minimisation steps
47 int MaxMinStep; //!< Maximum number of minimisation steps until stop
48 int MaxInitMinStep; //!< initial Maximum number of minimisation steps until stop
49 int ActualMaxMinStep; //!< actual maximum number of minimisation steps until stop: MaxMinStep times MaxPsiStep times MaxMinStepFactor
50
51 int ScanPotential; //!< prevents CGradient from being calculated more than once (for testing the potential)
52 int ScanAtStep; //!< as RunStruct#ScanPotential is steadily increased, this gives the step where CGradient is no more updated furtheron
53 double ScanDelta; //!< step size for delta within the 0..PI array whilst scanning the potential form
54 int ScanFlag; //!< Indicates whether Scan step is to be made (1) or just for testing (0)
55
56 int DoBrent; //!< whether line search shall be approximative (0) or numerically exact by a brent algorithm (1) per wave function
57
58 int UseOldPsi; //!< 1 - old Psis are used, 0 - not
59 int UseAddGramSch; //!< whether additional Gram-Schmidt-Orthogonalization is used
60 int DoCalcCGGauss; //!< whether to calculate the gaussian part in the second derivative of the hartree exchange potential or not
61 int DoUnOccupied; //!< whether unoccupied states shall be minimised in a separate run per level or not
62 int DoFullCurrent; //!< whether in current density \f$\Delta j_k(r')\f$ is always (1), never (0) or when needed (2) calculated and added
63 int DoPerturbation; //!< States whether an external magnetic field is applied and perturbed wave functions, energies and derivated currents shall be calculated
64 int CommonWannier; //!< Defines whether the same Wannier centre for all orbitals (1), individual (0) or combined ones in regard to spread (2) shall be used
65 int VectorPlane; //!< output current vector plane perpendicular to this axis (0,1,2, -1=don't)
66 double VectorCut; //!< Do the plane cut at this position along the axis defined by RunStruct#VectorPlane
67 int PsiStep; //!< holds count of number of made minimisation steps per state
68 int MaxPsiStep; //!< maximum number of minimisation steps per state (0 - default)
69 int AlphaStep; //!< holds count of how often alpha was recalculated, due to wrong jump prediction in the CG-minimisation of the wave functions
70 enum PsiTypeTag CurrentMin; //!< within which minimisation loop are we right now (only useful in DoSeparated-case)
71 int Seed; //!< initial value for random seed on randomisation of Psi coefficients
72 int WaveNr; //!< wave function number that OutputVis writes to file
73 double Lambda; //!< test factor with no meaning
74 double Diffcount; //!< sums up difference between TE and ATE for measure
75 double Diffsteps; //!< start value of MinStep, when summation began
76
77 int MinStopStep; //!< counts how often stop condition was checked
78 int MaxMinStopStep; //!< check whether to check if to stop every ..th steps
79 int ActualMaxMinStopStep; //!< actual check whether to check if to stop every ..th steps
80 int InitMaxMinStopStep; //!< initial check whether to check if to stop every ..th steps
81 int MaxMinGapStopStep; //!< check whether to check if to stop gap calcs every ..th steps
82 int ActualMaxMinGapStopStep; //!< actual check whether to check if to stop gap calcs every ..th steps
83 int InitMaxMinGapStopStep; //!< initial check whether to check if to stop gap calcs every ..th steps
84
85 int MaxOuterStep; //!< maximum number of MolecularDynamics steps
86 int NewRStep; //!< holds count of how often the ions were moved (position R has changed)
87 int MaxMinStepFactor; //!< Additional factor for setting RunStruct::ActualMaxMinStep, see InitRun()
88 double XCEnergyFactor; //!< part of discrete integration width factor in exchange correlation energy calculation, equal to volume of lattice cell
89 double HGcFactor; //!< ..., equal to one over volume of lattice cell
90
91 double RelEpsTotalEnergy; //!< minimal relative change in total energy
92 double InitRelEpsTotalEnergy; //!< initial relative change in total energy
93 double ActualRelEpsTotalEnergy; //!< actual relative change in total energy
94 double ActualRelTE[Extra][RUNMAXOLD-1]; //!< current [0] and archived relative change in total energy up to RUNMAXOLD-1
95 double *ActualRelTotalEnergy; //!< points to \a ActualRelTE with respect to current RunStruct#CurrentMin
96 double RelEpsKineticEnergy; //!< minimal relative change in kinetic energy
97 double InitRelEpsKineticEnergy; //!< initial minimal relative change in kinetic energy
98 double ActualRelEpsKineticEnergy; //!< actual minimal relative change in kinetic energy
99 double ActualRelKE[Extra][RUNMAXOLD-1]; //!< current [0] and archived relative change in kinetic energy up to RUNMAXOLD-1
100 double *ActualRelKineticEnergy; //!< points to \a ActualRelKE with respect to current RunStruct#CurrentMin
101
102 double TE[Extra][RUNMAXOLD]; //!< current [0] and archived total energy up to RUNMAXOLD
103 double KE[Extra][RUNMAXOLD]; //!< current [0] and archived kinetic energy up to RUNMAXOLD-1
104 double *TotalEnergy; //!< points to \a TE with respect to current RunStruct#CurrentMin
105 double *KineticEnergy; //!< points to \a KE with respect to current RunStruct#CurrentMin
106
107 double MeanForce[MAXOLD]; //!< stores old mean force values (see GetOuterStop), [0] is recent one
108 double delta_t; //!< time per MD step
109 double t; //!< Current time
110 int OutVisStep; //!< Output data for OpenDX every ..th step
111 int OutSrcStep; //!< Output data for measurements every ..th step
112 int OuterStep; //!< Current MD/CG/Simplex step in structure optimization
113 double TargetTemp; //!< Target temperature
114 int ScaleTempStep; //!< MD temperature is scaled every ..step
115 double EpsWannier; //!< tolerance value for spread minimisation of orbitals, \sa ComputeMLWF()
116
117 char **MinimisationName;
118 /*[8]={"Occ",
119 "UnOcc",
120 "P0",
121 "P1",
122 "P2",
123 "RxP0",
124 "RxP1",
125 "RxP2"}; //!< suffixes for SrcPsiFiles
126 */
127};
128
129void InitRunLevel(struct Problem *P);
130void InitRun(struct Problem *P);
131void CalculateMD(struct Problem *P);
132void UpdateActualPsiNo(struct Problem *P, enum PsiTypeTag SkipType);
133void SetCurrentMinState(struct Problem *P, enum PsiTypeTag state);
134int CalculateMinimumStop(struct Problem *P, int SuperStop);
135#endif
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