| 1 | #ifndef data_h
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| 2 | #define data_h
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| 3 |
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| 4 | /** \file data.h
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| 5 | * Defines most of the important data structures.
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| 6 | * Such as structures containing command line options CallOptions, densities Density, energies Energy,
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| 7 | * lattice information Lattice and levelwise LatticeLevel, for all wave functions Psis downto one Psi
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| 8 | * OnePsiElement and OnePsiElementAddData, wave functions on the lattice level LevelPsi, the reciprocal
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| 9 | * grid vector OneGData, filenames and paths FileData oder super structures containing the whole Problem
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| 10 | * or data for the parallelisation ParallelSimulationData and the fft plans RPlans.
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| 11 | *
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| 12 | Project: ParallelCarParrinello
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| 13 | Jan Hamaekers
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| 14 | 2000
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| 15 |
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| 16 | File: data.h
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| 17 | $Id: data.h,v 1.102 2007-02-09 09:13:48 foo Exp $
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| 18 | */
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| 19 | #include "mpi.h"
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| 20 |
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| 21 | // use double precision fft when we have it
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| 22 | #ifdef HAVE_CONFIG_H
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| 23 | #include <config.h>
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| 24 | #endif
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| 25 |
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| 26 | #ifdef HAVE_DFFTW_H
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| 27 | #include "dfftw.h"
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| 28 | #else
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| 29 | #include "fftw.h"
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| 30 | #endif
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| 31 |
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| 32 | #include "defs.h"
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| 33 | #include <signal.h>
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| 34 | /*extern volatile sig_atomic_t cpulim;*/
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| 35 | #define PROCDIM (2) //!< specifying the number in \ref ParallelDivideDims
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| 36 | #define MaxOutGroup 7 //!< specifying the number in \ref OutGroup
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| 37 | //! various verbose output groups, individually associable with levels (LeaderOut = process 0,...)
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| 38 | enum OutGroup { MinOut, //!< minimum output
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| 39 | NormalOut, //!< normal output
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| 40 | ValueOut, //!< output of calculated value
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| 41 | LeaderOut, //!< output of process 0
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| 42 | ReadOut, //!< output of parsed values
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| 43 | PsiOut, //!< output of Psi-related numbers
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| 44 | StepLeaderOut //!< output of minimsation step and NIDensity
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| 45 | };
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| 46 | //! enumerating output verbosity levels
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| 47 | enum OutType { OutNone, //!< no -v specified (no output)
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| 48 | OutNormal, //!< -v (status information, minimum output, some calculate values)
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| 49 | OutNormalP, //!< -vv (status information, minimum output, more calculated values)
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| 50 | OutMore, //!< -vvv (steady output while minimising)
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| 51 | OutMoreP, //!< -vvvv (all processes)
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| 52 | OutAll, //!< not used
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| 53 | OutAllP //!< not used
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| 54 | };
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| 55 |
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| 56 | //! enumerating whether to parse source coefficients from file
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| 57 | enum ParseSrcDensities { DoNotParse,
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| 58 | DoReadAllSrcDensities,
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| 59 | DoReadOccupiedSrcDensities,
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| 60 | DoReadAndMinimise
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| 61 | };
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| 62 |
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| 63 | //! enumerating usage status
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| 64 | enum UseType { NotInUse, //!< is not in use
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| 65 | InUse //!< is in use
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| 66 | };
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| 67 | //! enumerating the two groups in parallel divide&conquer strategy
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| 68 | enum ParallelDivideDims { PEGamma, //!< process in Psi group among coefficients are shared
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| 69 | PEPsi //!< process groups among wave functions are shared
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| 70 | };
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| 71 | //! enumerating RiemannTensor usage
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| 72 | enum UseRiemannTensor { UseNotRT, //!< don't use RiemannTensor calculus
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| 73 | UseRT //!< use RiemannTensor calculus
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| 74 | };
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| 75 | //! enumerating how to deal with spin
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| 76 | enum UseSpinType { UseSpinDouble, //!< Spin is always double in each orbit (occupation number is 2)
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| 77 | UseSpinUpDown //!< Treat each orbit differently for its SpinType#SpinUp and SpinType#SpinDown part
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| 78 | };
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| 79 | //! SpinType is separated Up and Down or combined Double
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| 80 | enum SpinType { SpinDouble, //!< Type is double, orbits always fully occupied
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| 81 | SpinUp, //!< Type of orbit spin is up
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| 82 | SpinDown //!< Type of orbit spin is down
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| 83 | }; /*!< Double == 0 !!! */
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| 84 | #define MaxDensityTypes 22 //!< number of different densities
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| 85 | #define MaxInitDensityTypes 13 //!< cardinal number of density up to which all before need to be reseted in InitDensityCalculation()
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| 86 | //! enumerating the various density types
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| 87 | enum DensityTypes { ActualDensity, //!< current density (in calculation)
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| 88 | TotalDensity, //!< total density over all processes
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| 89 | TotalLocalDensity, //!< total density stored in this process
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| 90 | TotalUpDensity, //!< total density with spin up over all processes
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| 91 | TotalDownDensity, //!< total density with spin down over all processes
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| 92 | CoreWaveDensity, //!< density of the wave functions in the core range, see PseudoPot
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| 93 | HGcDensity, //!< sum of gaussian and local PseudoPot'ential density
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| 94 | GapDensity, //!< density of the all "unoccupied" additional wave functions
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| 95 | GapUpDensity, //!< density of the all "unoccupied" additional wave functions
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| 96 | GapDownDensity, //!< density of the all "unoccupied" additional wave functions
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| 97 | GapLocalDensity, //!< density of the "unoccupied" additional wave functions stored in this process
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| 98 | TempDensity, //!< temporal working array, used mostly in fft transforms
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| 99 | Temp2Density, //!< another temporal working array
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| 100 | CurrentDensity0, //!< current density[0][0] = d/dB_0 current[0]
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| 101 | CurrentDensity1, //!< current density[1][0] = d/dB_0 current[1]
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| 102 | CurrentDensity2, //!< current density[2][0] = d/dB_0 current[2]
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| 103 | CurrentDensity3, //!< current density[0][1] = d/dB_1 current[0]
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| 104 | CurrentDensity4, //!< current density[1][1] = d/dB_1 current[1]
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| 105 | CurrentDensity5, //!< current density[2][1] = d/dB_1 current[2]
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| 106 | CurrentDensity6, //!< current density[0][2] = d/dB_2 current[0]
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| 107 | CurrentDensity7, //!< current density[1][2] = d/dB_2 current[1]
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| 108 | CurrentDensity8 //!< current density[2][2] = d/dB_2 current[2]
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| 109 | };
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| 110 | /*! enumerating density types which differ for DensityArray and DensityCArray, as follows:
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| 111 | CoreWave only DensityArray (real)
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| 112 | ActualPsiDensity only DensityCArray (complex)
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| 113 | HGcDensity only DensityArray (real)
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| 114 | HGDensity only DensityCArray (complex)
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| 115 | */
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| 116 |
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| 117 | enum DoubleDensityTypes { HGDensity=HGcDensity, //!< the local potential \f$V^H (G) + V^{ps,loc} (G)\f$
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| 118 | ActualPsiDensity=CoreWaveDensity //!< the local psi coefficients
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| 119 | };
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| 120 | #define MaxPsiNoType 7 //!< maximum number of different wave function types
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| 121 | //! enumerating Psi numbering type
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| 122 | enum PsiNoType { PsiMaxNo, //!< maximum number of wave functions
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| 123 | PsiMaxNoDouble, //!< maximum number of wave functions in SpinType#SpinDouble case
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| 124 | PsiMaxNoUp, //!< maximum number of wave functions with spin up
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| 125 | PsiMaxNoDown, //!< maximum number of wave functions with spin down
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| 126 | PsiMaxAdd //!< number of additional (unoccupied) wave functions helpful in improving the minimisation
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| 127 | };
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| 128 | //! Enumerating different G vector types, due to the gamma point symmetry! (mirroring of Gs)
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| 129 | enum DoubleGType { DoubleGNot, //!< not a reciprocal grid vector on (z=0)-plane (no symmetry can be utilized)
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| 130 | DoubleG0, //!< is the (0,0,0) reciprocal grid vector
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| 131 | DoubleGUse, //!< reciprocal grid vector which resides on the (z=0)-plane in the first and third sector and thus has symmetry \f$c_{i,G}^\ast = -c_{i,-G}\f$
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| 132 | DoubleGNotUse //!< reciprocal grid vector which resides on the (z=0)-plane in the second and fourth sector
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| 133 | };
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| 134 | //! Enumerating states of the current GramSchmidt-Orthonormalization of a wave function
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| 135 | enum PsiGramSchStatusType { NotOrthogonal, //!< is not yet orthogonalized
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| 136 | IsOrthogonal, //!< is orthohonal yet not normalized
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| 137 | IsOrthonormal, //!< is orthonormal
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| 138 | NotUsedToOrtho //!< not touched during GramSch()
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| 139 | };
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| 140 | //! Enumerating what remains to do for this wave function
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| 141 | enum PsiGramSchToDoType { Orthonormalize, //!< must still be orthogonalized and normalized
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| 142 | Orthogonalize //!< must still be normalized
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| 143 | };
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| 144 |
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| 145 | //! Enumerating the ToDo status for this wave function
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| 146 | enum MinimisationStatusType { Minimalise, //!< wave function ought to be minimalized
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| 147 | DoNotMinimalise, //!< wave function is used to evaluate however not itself minimised
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| 148 | NotUsedToMinimalise //!< ignore this wave function completely during minimisation
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| 149 | };
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| 150 |
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| 151 |
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| 152 | #define perturbations 6
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| 153 |
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| 154 | //! Enumerating the Type of this wave function
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| 155 | enum PsiTypeTag { Occupied, //!< normal occupied wave function
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| 156 | UnOccupied, //!< additional unoccupied wave function foor gap energy
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| 157 | Perturbed_P0, //!< perturbed wave function \f$|\varphi^{(p_0)}\rangle\f$ used to evaluate current density
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| 158 | Perturbed_P1, //!< perturbed wave function \f$|\varphi^{(p_1)}\rangle\f$ used to evaluate current density
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| 159 | Perturbed_P2, //!< perturbed wave function \f$|\varphi^{(p_2)}\rangle\f$ used to evaluate current density
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| 160 | Perturbed_RxP0, //!< perturbed wave function \f$|\varphi^{(r\times p)_0}\rangle\f$ used to evaluate current density
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| 161 | Perturbed_RxP1, //!< perturbed wave function \f$|\varphi^{(r\times p)_1}\rangle\f$ used to evaluate current density
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| 162 | Perturbed_RxP2, //!< perturbed wave function \f$|\varphi^{(r\times p)_2}\rangle\f$ used to evaluate current density
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| 163 | Extra //!< extra wave function (used for gradient calculation)
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| 164 | };
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| 165 |
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| 166 | //! Enumerating whether this is active or not (such as motion of ions, use of RiemannTensor, ...)
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| 167 | enum ModeType { inactive, //!< generally deactivated
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| 168 | active, //!< activated
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| 169 | standby //!< temporarily deactivated
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| 170 | };
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| 171 | /* MPI Tags */
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| 172 | #define GramSchTag1 100 //!< Message consists of wave function coefficients needed during the Orthogonalization in GramSch()
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| 173 | #define GramSchTag2 101 //!< Message consists of orthogonal projections calculated during the Orthogonalization in GramSch()
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| 174 | #define GramSchTag3 102 //!< Message consists of wave function coefficients during Testing in TestGramSch()
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| 175 | #define InterTag1 110
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| 176 | #define DensityTag1 120 //!< Message on exchange of complex TotalUpDensity, see InitDensityCalculation()
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| 177 | #define DensityTag2 121 //!< Message on exchange of complex TotalDownDensity, see InitDensityCalculation()
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| 178 | #define DensityTag3 122 //!< Message on exchange of TotalUpDensity, see InitDensityCalculation()
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| 179 | #define DensityTag4 123 //!< Message on exchange of TotalDownDensity, see InitDensityCalculation()
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| 180 | #define DensityTag5 124 //!< Message on exchange of NIUpDensity, see InitDensityCalculation()
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| 181 | #define DensityTag6 125 //!< Message on exchange of NIDownDensity, see InitDensityCalculation()
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| 182 | #define DensityTag7 126 //!< Message on exchange of complex GapUpDensity, see InitDensityCalculation()
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| 183 | #define DensityTag8 127 //!< Message on exchange of complex GapDownDensity, see InitDensityCalculation()
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| 184 | #define DensityTag9 128 //!< Message on exchange of GapUpDensity, see InitDensityCalculation()
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| 185 | #define DensityTag0 129 //!< Message on exchange of GapDownDensity, see InitDensityCalculation()
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| 186 | #define OutputDensTag 140 //!< Message consists of FileData::work being sent to process 0 on output of visual data, see OutputOutVisDensity()
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| 187 | #define ReadSrcPsiTag 141 //!< Used during reading and send/recv of psi coefficients in ReadSrcPsiDensity()
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| 188 | #define OutputSrcPsiTag 142 //!< Message consists of Density::DensityArray[TempDensity] being sent to process 0 on output of source Psis (saving of current state), see OutputSrcPsiDensity()
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| 189 | #define ParseWannierTag 143 //!< Used during send/recv of wannier centres and spread in ParseWannierFile()
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| 190 | #define PlotRealDensityTag 145 //!< 4 doubles exchanged during PlotRealDensity() storing to file
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| 191 | #define AllMaxLocalNoTag1 150
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| 192 | #define AllMaxLocalNoTag2 151
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| 193 | #define HamiltonianTag 160 //!< Message consists of orbit coefficients sent/received during the setup of the hamiltonian matrix
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| 194 | #define HamiltonianTag2 161 //!< Message consists of orbit coefficients sent/received during the setup of the hamiltonian matrix
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| 195 | #define WannierTag1 170 //!< Message consists of orbital coefficients sent/received during iteration of wannier functions
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| 196 | #define WannierTag2 171 //!< Message consists of orbital coefficients sent/received during application of transformation matrix
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| 197 | #define WannierTag3 172 //!< Message consists of matrix elements A_ij sent/received during evaluating of operator matrices
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| 198 | #define WannierTag4 173 //!< Message consists of matrix elements B_ij sent/received during evaluating of operator matrices
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| 199 | #define WannierTag5 174 //!< Message consists of wannier centres and spread sent/received during ChangeWannierCentres()
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| 200 | #define OtherPsiTag1 180 //!< Message consists of OnePsiElement data from the Spinype#SpinUp group
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| 201 | #define OtherPsiTag2 181 //!< Message consists of OnePsiElement data from the Spinype#SpinDown group
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| 202 | #define StopTag1 190 //!< Message consists of stop flag from the Spinype#SpinUp group
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| 203 | #define StopTag2 191 //!< Message consists of stop flag from the Spinype#SpinDown group
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| 204 | #define EnergyTag1 200 //!< Message consists of Energy#AllUpPsiEnergy during EnergyAllReduce()
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| 205 | #define EnergyTag2 201 //!< Message consists of Energy#AllDownPsiEnergy during EnergyAllReduce()
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| 206 | #define EnergyTag3 203
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| 207 | #define EnergyTag4 204
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| 208 | #define EnergyTag5 205 //!< Message consists of partial Energy#TotalEnergy results, sent during EnergyAllReduce()
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| 209 | #define EnergyTag6 206 //!< Message consists of partial Energy#TotalEnergy results, sent during EnergyAllReduce()
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| 210 | #define OverlapTag 210 //!< Message consists of wave function coefficients sent during CalculatePerturbedOverlap()
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| 211 | #define PerturbedTag 211 //!< Message consists of wave function coefficients sent during Calculate1stPerturbedDerivative()
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| 212 | #define CurrentTag1 221 //!< Message consists of current density SpinType#SpinUp components sent during CalculateForce()
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| 213 | #define CurrentTag2 222 //!< Message consists of current density Spinype#SpinDown components sent during CalculateForce()
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| 214 | #define WannierCTag 230 //!< Wannier rotation exchange
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| 215 | #define WannierSTag 231 //!< Wannier rotation exchange
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| 216 | #define WannierALTag 240 //!< Wannier index exchange
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| 217 | #define WannierARTag 241 //!< Wannier index exchange
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| 218 |
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| 219 |
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| 220 | /** Options from command line.
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| 221 | * This structure is generally filled with options from the command
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| 222 | * line, scanned by \ref GetOptions()
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| 223 | */
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| 224 | struct CallOptions {
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| 225 | char* MainParameterFile; //!< main parameter file
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| 226 | char* ForcesFile; //!< ForcesFile: is NULL if we don't parse forces from file and solve the ground state problem, otherwise don't solve and parse
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| 227 | int debug; //!< (1) debug, (2) debug on errors
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| 228 | int nicelevel; //!< nice level for executable
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| 229 | int Out; //!< verbosity level
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| 230 | int out[MaxOutGroup]; //!< print stderr-msg? for each group -v
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| 231 | unsigned int alarm; //!< set alarm after alarm seconds
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| 232 | int proc[PROCDIM]; //!< process per gamma point, process per wave fct
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| 233 | enum ParseSrcDensities ReadSrcFiles; //!< whether to parse source coefficients from file or use minimisation
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| 234 | int WriteSrcFiles; //!< 0 - don't, 1 - write source file on exit with so far made calculations
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| 235 | int AddNFactor; //!< ugly hack to fix read srcpsi
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| 236 | };
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| 237 |
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| 238 | /** Structure containing file names and paths.
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| 239 | * mainname, mainpath, path to config file, but also integers stating
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| 240 | * whether outputfile (visual, measures) should be written and their
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| 241 | * respective output file pointers
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| 242 | */
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| 243 | struct FileData {
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| 244 | char *mainname; //!< full name of programme including path
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| 245 | char *filename; //!< name of programme
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| 246 | char *mainpath; //!< full path to programme
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| 247 | char *default_path; //!< path to default parameter file
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| 248 | char *pseudopot_path; //!< path ot pseudopotential files
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| 249 | int *OutVisStep; //!< Currently so and so often has visual data output occurred
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| 250 | int MeOutVis; //!< 1 - visual data are written to files, 0 - no output (for this process)
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| 251 | int MeOutCurr; //!< 1 - visual data of current density written to file, 0 - no output, no calculation (for this process)
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| 252 | int MeOutMes; //!< 1 - energy, forces and temperatures are written to files, 0 - no output (for this process)
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| 253 | FILE *ForcesFile; //!< where the forces are written to
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| 254 | FILE *EnergyFile; //!< where the energies are written to
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| 255 | FILE *SpeedFile; //!< where the timing are written to
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| 256 | FILE *HamiltonianFile;//!< where the explicit hamiltonian is written to (for retrieving Kohn-Sham-Eigenvalues)
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| 257 | FILE *SpreadFile; //!< where spread and wannier centers for each orbital are written to
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| 258 | FILE *ReciSpreadFile; //!< where reciprocal spread for each orbital is written to
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| 259 | FILE *MinimisationFile; //!< where TE, ATE, delta and various other elements from each minimisation steps are written to
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| 260 | FILE *TemperatureFile;//!< where the temperatures are written to
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| 261 | /* Arrays */
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| 262 | int TotalSize; //!< total number of coefficients (nodes) on all processes
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| 263 | int LocalSizeR; //!< local (total) number of real nodes, twice FileData::LocalSizeC
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| 264 | int LocalSizeC; //!< local (total) number of real nodes
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| 265 | int MaxNUp;
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| 266 | fftw_complex *PosC; //!< complex coefficients array for the output of densities
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| 267 | fftw_complex *PosTemp;
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| 268 | fftw_complex *PosFactor;
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| 269 | fftw_complex *work; //!< working coefficients array for the output of densities
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| 270 | fftw_real *PosR; //!< real coefficients array for the output of densities
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| 271 | enum ModeType *OutputPosType; //!< active - RiemannTensor is used, nonactive/standby - not
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| 272 | int DoOutVis; //!< 1 - visual data are written to files, 0 - no output (generally)
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| 273 | int DoOutMes; //!< 1 - energy and forces are written to files, 0 - no output (generally)
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| 274 | int DoOutCurr; //!< 1 - visual data of current density written to file, 0 - no output, no calculation
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| 275 | int DoOutNICS; //!< 1 - visual data of nuclear induced current shieldings written to file, 0 - no output, no calculation
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| 276 | int DoOutOrbitals; //!< 1 - output each orbital density, 0 - just total density
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| 277 | };
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| 278 |
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| 279 | /** Structure containing info for MPI interface.
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| 280 | * Such as process number, various communicators (interfacing groups in MPI), TID.
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| 281 | * Always it's my (of this current process) process number within the group, within
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| 282 | * the communicator, etc.
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| 283 | */
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| 284 | struct ParallelSimulationData {
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| 285 | int procs; //!< overall number of processes
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| 286 | int proc[PROCDIM]; //!< number of processes per gamma point and per wave function
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| 287 | int mypos[PROCDIM]; //!< I am the mypos-th process with the per gamma point or per wave function group
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| 288 | int me; //!< my process id among all
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| 289 | int mytid; //!< My TID
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| 290 | int partid; //!< Parent TID
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| 291 |
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| 292 | MPI_Comm world; //!< Group: MPI_COMM_WORLD (including maybe callers)
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| 293 | MPI_Comm comm; //!< Group: all participating processe on this Problem at hand
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| 294 |
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| 295 | MPI_Comm comm_ST; //!< Communicator for SpinDouble or SpinUpDown, thus either the whold world of one half of the world
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| 296 | int me_comm_ST; //!< my number within this communicator (going from 0 to Max_me_comm_ST-1)
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| 297 | int my_color_comm_ST; //!< either just 0 color(SpinDouble) or 0,1 (SpinUp - SpinDown)
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| 298 | int Max_me_comm_ST; //!< maximum number of processes in this SinUp/Down communicator, full number of total processes in SpinDouble, half the number in SpinUpDown
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| 299 | int Max_my_color_comm_ST; //!< maximum number regarding color (either 1 for SpinDouble or 2 for SpinUpDown)
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| 300 |
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| 301 | MPI_Comm comm_STInter; //!< InterComm needed for SpinUp/Down case
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| 302 |
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| 303 | MPI_Comm comm_ST_Psi; //!< SubComm for comm_ST Communicator Psi, these refer to the same wave function, sharing its coefficients on both grids
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| 304 | int me_comm_ST_Psi; //!< my number within this communicator
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| 305 | int my_color_comm_ST_Psi; //!< my number, either just one color(SpinDouble) or two (SpinUp - SpinDown)
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| 306 | int Max_me_comm_ST_Psi; //!< maximum number of processes in this Psi communicator
|
|---|
| 307 | int Max_my_color_comm_ST_Psi; //!< ??? maximum number regarding color (one or two)
|
|---|
| 308 |
|
|---|
| 309 | MPI_Comm comm_ST_PsiT; //!< SubComm of comm_ST Communicator of processes that need to exchange wave funcions (GramSch())
|
|---|
| 310 | int me_comm_ST_PsiT; //!< Transposed of comm_ST_Psi
|
|---|
| 311 | int my_color_comm_ST_PsiT; //!< either just one color(SpinDouble) or two (SpinUp - SpinDown)
|
|---|
| 312 | int Max_me_comm_ST_PsiT; //!< maximum number of processes in this GramSch communicator
|
|---|
| 313 | int Max_my_color_comm_ST_PsiT;//!< ??? maximum number regarding color (one or two)
|
|---|
| 314 | };
|
|---|
| 315 |
|
|---|
| 316 | struct RPlans {
|
|---|
| 317 | struct LevelPlan *plan;
|
|---|
| 318 | fftw_complex *cdata;
|
|---|
| 319 | fftw_real *rdata;
|
|---|
| 320 | };
|
|---|
| 321 |
|
|---|
| 322 | /** one reciprocal grid vector G.
|
|---|
| 323 | */
|
|---|
| 324 | struct OneGData {
|
|---|
| 325 | int Index; //!< index is needed to access elements in the upper Lev0, when densities are stored in reciprocal base, Density#DensityCArray
|
|---|
| 326 | int GlobalIndex;
|
|---|
| 327 | double GSq; //!< squared norm of G vector
|
|---|
| 328 | double G[NDIM]; //!< integer cooefficients of reciprocal vector
|
|---|
| 329 | };
|
|---|
| 330 |
|
|---|
| 331 | struct GDataHash {
|
|---|
| 332 | int i; //!< index running over each GArray from process zero to max.
|
|---|
| 333 | int myPE; //!< to which process does it belong
|
|---|
| 334 | };
|
|---|
| 335 |
|
|---|
| 336 | /** Structure for the Psis per LatticeLevel.
|
|---|
| 337 | */
|
|---|
| 338 | struct LevelPsi {
|
|---|
| 339 | fftw_complex **LocalPsi; //!< are the current complex coefficients of Psis, stored locally in this process (OnePsiElement::LocalNo), initialised by PsiDat, used for orthonormlization of non-Psis
|
|---|
| 340 | fftw_complex **OldLocalPsi;//!< are the old complex coefficients of Psis, stored locally in this process (OnePsiElement::LocalNo), initialised by OldPsiDat. Needed to UpdateWavesAfterIonMove() and ComputeMLWF()
|
|---|
| 341 | fftw_complex *PsiDat; //!< contains the initial complex coefficients of all wave functions (even temporary ones)
|
|---|
| 342 | fftw_complex *OldPsiDat; //!< contains the old complex coefficients of all wave functions (even temporary ones)
|
|---|
| 343 | fftw_complex *TempPsi; //!< temporal array used in GramSch(), size of LatticeLevel:MaxG, always the Psi to be orthogonalized
|
|---|
| 344 | fftw_complex *TempPsi2; //!< pointer to a Psi used in GramSch(), always the Psi already orthogonalized
|
|---|
| 345 | };
|
|---|
| 346 |
|
|---|
| 347 | /** Structure containing one wave function.
|
|---|
| 348 | */
|
|---|
| 349 | struct OnePsiElement {
|
|---|
| 350 | int me_comm_ST_Psi; //!< this wave function belongs to this process in the communicator Psi
|
|---|
| 351 | int my_color_comm_ST_Psi; //!< this wave function belongs to this process in the communicator PsiT
|
|---|
| 352 | int MyLocalNo; //!< continuing number among the Psis that are local to this process
|
|---|
| 353 | int MyGlobalNo; //!< continuing global number among all Psis
|
|---|
| 354 | int/*enum PsiGramSchStatusType*/ PsiGramSchStatus; //!< Status of how far the Gram-Schmidt-Orthonormalization has gone yet for this Psi
|
|---|
| 355 | enum MinimisationStatusType MinimisationStatus; //!< Status of how far the Gram-Schmidt-Orthonormalization has gone yet for this Psi
|
|---|
| 356 | enum PsiTypeTag PsiType; //!< what type of wave function: normal (occupied), extra (gradient) or unoccupied Psi
|
|---|
| 357 | double PsiFactor; //!< occupation number, hard-coded (2.0 in SpinDouble case or 1.0 in SpinUpDown case)
|
|---|
| 358 | double PsiReciNorm2; //!< reciprocal norm of Psi being the Sum over all reciprocal grid vectors.
|
|---|
| 359 | int DoBrent; //!< signals switching to brent iteration in line search
|
|---|
| 360 | };
|
|---|
| 361 |
|
|---|
| 362 | /** Additional Data to a wave function OnePsiElement.
|
|---|
| 363 | * Contains energy, kinetic eigenvalues, performed minimalization steps.
|
|---|
| 364 | */
|
|---|
| 365 | struct OnePsiElementAddData {
|
|---|
| 366 | double Lambda; //!< energy eigenvalue \f$\lambda_i = \langle \psi_i^{(m)}|H|\psi_i^{(m)} \rangle\f$
|
|---|
| 367 | double T; //!< kinetic eigenvalue \f$\langle \psi_i | \ \frac{1}{2} \nabla^2 | psi_i \rangle\f$
|
|---|
| 368 | double Gamma; //!< scalar product between the gradient of the wave function and the preconditioned one at this \ref Step
|
|---|
| 369 | int Step; //!< holds count of currently made minimalization steps
|
|---|
| 370 | double WannierCentre[NDIM]; //!< NDIM coordinates of wannier centre of this orbital
|
|---|
| 371 | double WannierSpread; //!< current spread of this orbital
|
|---|
| 372 | };
|
|---|
| 373 |
|
|---|
| 374 |
|
|---|
| 375 | /** Structure about all wave functions a.k.a orbits.
|
|---|
| 376 | * Containing variables such as SpinType, LocalNo, PsiGroup, OnePsiElement array and
|
|---|
| 377 | * various densities.
|
|---|
| 378 | */
|
|---|
| 379 | struct Psis {
|
|---|
| 380 | enum UseSpinType Use; //!< Use Spin Up/Down or not (Double)
|
|---|
| 381 | enum SpinType PsiST; //!< Spin Type: Up, Down or Double
|
|---|
| 382 | int GlobalNo[MaxPsiNoType];//!< global number of Psis for the four plus one cases: Max, MaxDouble, MaxUp, MaxDown, MaxAdd
|
|---|
| 383 | int LocalNo; //!< number of occupied and unoccupied Psis that are local (ly accessible) in this process
|
|---|
| 384 | int LocalNoAdd; //!< number of unoccupied Psis that are local (ly accessible) in this process (spinup/-down or double)
|
|---|
| 385 | int NoOfPsis; //!< contains SpinType-dependent sum of GlobalNo, giving number of wave functions in the current minimisation group (except for PsiTypeTag#UnOccupied of course)
|
|---|
| 386 | int NoOfTotalPsis; //!< contains SpinType-dependent sum of GlobalNo with added PsiTypeTag#UnOccupied states
|
|---|
| 387 | int TypeStartIndex[Extra+2];//!< index array where the respective PsiTypeTag type starts in LocalPsiStatus
|
|---|
| 388 | int AllMaxLocalNo; //!< maximum local number of Psis on one process (some processes have one more due to modulo != 0 on sharing)
|
|---|
| 389 | int MaxPsiGroup; //!< number of processes among which the Psis are divided
|
|---|
| 390 | int PsiGroup; //!< rank of this process in the communicator ParallelSimulationData::comm_ST_Psi
|
|---|
| 391 | int MaxPsiOfType; //!< overall number of Psis
|
|---|
| 392 | int *AllLocalNo; //!< array over all processes in the GramSch() communicator ParallelSimulationData::comm_ST_PsiT containing their number of local Psis, AllLocalNo[i] = RealAllLocalNo[i] + 1
|
|---|
| 393 | int *RealAllLocalNo; //!< array over all processes in the GramSch() communicator ParallelSimulationData::comm_ST_PsiT containing their number of local Psis, i-th process: Psi->LocalNo = RealAllLocalNo[i]
|
|---|
| 394 | int MyStartNo; //!< at which Psis do the locally accessible of this process start (going to MyStartNo+LocalNo)
|
|---|
| 395 | struct OnePsiElement *AllPsiStatus; //!< array over all PsiTypeTag's of all wave functions, yet without coefficients (see Psis::LocalPsiStatus)
|
|---|
| 396 | struct OnePsiElement *AllPsiStatusForSort; //!< temporary array of same size as *AllPsiStatus, only used in naturalmergesort()
|
|---|
| 397 | struct OnePsiElement *LocalPsiStatus; //!< array over all PsiTypeTag's of the local wave functions which are accessible to/stored in this process
|
|---|
| 398 | int *TempSendA; //!< In GramSch(): Holds count to which process in GramSch group a local wave function has been sent
|
|---|
| 399 | double NIDensity[Extra]; //!< Density over all
|
|---|
| 400 | double NIDensityUp[Extra]; //!< Density of SpinUp
|
|---|
| 401 | double NIDensityDown[Extra]; //!< Density of SpinDown
|
|---|
| 402 | int *AllActualLocalPsiNo;
|
|---|
| 403 | int *AllOldActualLocalPsiNo;
|
|---|
| 404 | struct OnePsiElementAddData *AddData; //!< some additional local data, such as energy eigenvalue
|
|---|
| 405 | double **lambda; //!< contains \f$\lambda_{kl} = \langle \varphi_k^{(0)} | H^{(0)} | \varphi_l^{(0)} \rangle\f$, sa CalculateHamiltonian()
|
|---|
| 406 | double **Overlap; //!< contains \f$S_{kl} = \langle \varphi_k^{(1)} | \varphi_l^{(1)} \rangle\f$, sa CalculatePerturbedOverlap()
|
|---|
| 407 | };
|
|---|
| 408 |
|
|---|
| 409 | /** Structure containing the various (radially discretized) densities.
|
|---|
| 410 | * Densities are always calculated on one level higher than the respective wave functions as the fftransformation then
|
|---|
| 411 | * becomes exact (fourier basis).
|
|---|
| 412 | */
|
|---|
| 413 | struct Density {
|
|---|
| 414 | int TotalSize; // total number of nodes
|
|---|
| 415 | int LocalSizeC; // number of nodes in radial mesh of the complex density (locally accessible)
|
|---|
| 416 | int LocalSizeR; // number of nodes in radial mesh of the density (locally accessible)
|
|---|
| 417 | enum UseType DensityTypeUse[MaxDensityTypes]; //!< Density is used or not (e.g. Up/Down not used in SpinType::SpinDouble case)
|
|---|
| 418 | fftw_real *DensityArray[MaxDensityTypes]; //!< density array (wave functions summed and squared, R-dependent) (radially discretized), \sa CalculateOneDensityR()
|
|---|
| 419 | fftw_complex *DensityCArray[MaxDensityTypes]; //!< density array (wave functions summed and squared, G-dependent), \sa CalculateOneDensityC()
|
|---|
| 420 | enum UseType LockArray[MaxDensityTypes]; //!< 1 - real density array is currently in use, 0 - array may be locked for sole
|
|---|
| 421 | enum UseType LockCArray[MaxDensityTypes]; //!< 1 - complex density array is currently in use, 0 - array may be locked for sole
|
|---|
| 422 | };
|
|---|
| 423 |
|
|---|
| 424 | enum complex {
|
|---|
| 425 | real, //!< number is real
|
|---|
| 426 | imag //!< number is complex
|
|---|
| 427 | };
|
|---|
| 428 | /** Structure containing one lattice level.
|
|---|
| 429 | * Containing Level number LevelNo, maximum grid mesh points normal MaxN and reciprocal MaxG, factors
|
|---|
| 430 | * between this one and upper levels, array of the grid vectors GArray, wave function on this level
|
|---|
| 431 | * LPsi and densities Dens.
|
|---|
| 432 | */
|
|---|
| 433 | struct LatticeLevel {
|
|---|
| 434 | int LevelNo; //!< current number of this level
|
|---|
| 435 | int MaxN; //!< number of grid points
|
|---|
| 436 | int N[NDIM]; //!< number of grid points for this level in each dimension NDIM
|
|---|
| 437 | int NUp[NDIM]; //!< ratio of number of mesh points between this and the upper level for each dimension NDIM
|
|---|
| 438 | int NUp0[NDIM]; //!< ratio of number of mesh points this and the 0th level for each dimension NDIM
|
|---|
| 439 | int NUp1[NDIM]; //!< ratio of number of mesh points and the first level for each dimension NDIM
|
|---|
| 440 | int MaxNUp; //!< ratio of grid points between this and the upper level overall (all dimensions together)
|
|---|
| 441 | int MaxG; //!< number of reciprocal grid vectors
|
|---|
| 442 | int MaxDoubleG; //!< number of reciprocal grid vectors which are double by gamma point symmetry (only one is stored)
|
|---|
| 443 | int *AllMaxG; //!< number of reciprocal grid vectors for each process
|
|---|
| 444 | int TotalAllMaxG; //!< number of reciprocal grid (complex) vectors for all process
|
|---|
| 445 | int TotalRealAllMaxG; //!< number of reciprocal grid (real) vectors for all process
|
|---|
| 446 | double ECut; //!< Cutoff energy (discretizes possible reciprocal vectors), here: maximum norm of reciprocal grid vector
|
|---|
| 447 | struct RPlans Plan0;
|
|---|
| 448 | struct OneGData *GArray; //!< Array of reciprocal grid vectors
|
|---|
| 449 | struct GDataHash *HashG; //!< Hash-array with global index for each G
|
|---|
| 450 | int *DoubleG; //!< Array of indices of the doubly appearing grid vectors, with twice entries per vector: normal index and the inverse index (-x,-y,-z)
|
|---|
| 451 | int G0; //!< OneGData::Index of the reciprocal grid vector with zero components
|
|---|
| 452 | fftw_complex *PosFactorUp; //!< precalculated position factor \f$P_p(G) \f$when going from wave coefficients to density, huge array of \ref MaxNUp times \ref MaxG, see CreatePosFacForG()
|
|---|
| 453 | struct LevelPsi *LPsi;
|
|---|
| 454 | struct Density *Dens; //!< Density on this level
|
|---|
| 455 | int Step; //!< holds count of Molecular Dynamics steps
|
|---|
| 456 | };
|
|---|
| 457 |
|
|---|
| 458 |
|
|---|
| 459 | //! List of NField types, for this level, for the upper level
|
|---|
| 460 | //! Enumerating entries in nFields for current and upper level
|
|---|
| 461 | enum FFTNFields { FFTNF1, //!< Number of nFields in current level
|
|---|
| 462 | FFTNFUp //!< Number of nFields in upper level
|
|---|
| 463 | };
|
|---|
| 464 | enum FFTNFieldsS { FFTNFSVecUp=2,
|
|---|
| 465 | FFTNFSVec
|
|---|
| 466 | };
|
|---|
| 467 | enum FFTNFieldsR { FFTNFRMatUp0=2,
|
|---|
| 468 | FFTNFRMatVecUpS,
|
|---|
| 469 | FFTNFRVecUp0
|
|---|
| 470 | };
|
|---|
| 471 | enum FFTNFields0 { FFTNF0Vec=1
|
|---|
| 472 | };
|
|---|
| 473 |
|
|---|
| 474 | #define MAXRTPOSFAC 2 //!< maximum number of different RiemannTensor position factors
|
|---|
| 475 | //! Enumerating to which level the position factor relates
|
|---|
| 476 | enum RTPosFacType { RTPFRtoS, //!< position factor is relative to STANDARDLEVEL
|
|---|
| 477 | RTPFRto0 //!< position factor is relative to topmost level
|
|---|
| 478 | };
|
|---|
| 479 |
|
|---|
| 480 | #define MAXRTARRAYS 8 //!< maximum number of different RiemannTensor arrays
|
|---|
| 481 | //! Enumerating different RiemannTensor arrays
|
|---|
| 482 | enum RTArrayType { RTADetPreRT,
|
|---|
| 483 | RTAPreA,
|
|---|
| 484 | RTAA,
|
|---|
| 485 | RTAIRT,
|
|---|
| 486 | RTARTA,
|
|---|
| 487 | RTAARTA,
|
|---|
| 488 | RTAiGcg,
|
|---|
| 489 | RTAcg
|
|---|
| 490 | };
|
|---|
| 491 |
|
|---|
| 492 | struct RiemannTensor {
|
|---|
| 493 | int RiemannLevel;
|
|---|
| 494 | int NUpLevRS[NDIM];
|
|---|
| 495 | int NUpLevR0[NDIM];
|
|---|
| 496 | enum UseRiemannTensor Use;
|
|---|
| 497 | enum ModeType ActualUse;
|
|---|
| 498 | fftw_complex *Coeff;
|
|---|
| 499 | struct LatticeLevel *LevR; /* RiemannLevel */
|
|---|
| 500 | struct LatticeLevel *LevS; /* StandartLevel */
|
|---|
| 501 | struct LatticeLevel *Lev0; /* 0 Level */
|
|---|
| 502 | int MaxNUp[MAXRTPOSFAC];
|
|---|
| 503 | int TotalSize[MAXRTARRAYS];
|
|---|
| 504 | int LocalSizeC[MAXRTARRAYS];
|
|---|
| 505 | int LocalSizeR[MAXRTARRAYS];
|
|---|
| 506 | int NFields[MAXRTARRAYS];
|
|---|
| 507 | fftw_complex *PosFactor[MAXRTPOSFAC];
|
|---|
| 508 | fftw_complex *DensityC[MAXRTARRAYS];
|
|---|
| 509 | fftw_real *DensityR[MAXRTARRAYS];
|
|---|
| 510 | fftw_complex *RTLaplaceS;
|
|---|
| 511 | fftw_complex *RTLaplace0;
|
|---|
| 512 | fftw_complex *TempC;
|
|---|
| 513 | size_t TempTotalSize;
|
|---|
| 514 | };
|
|---|
| 515 |
|
|---|
| 516 | #define MAXALLPSIENERGY 4 //!< number of different wave function energies
|
|---|
| 517 |
|
|---|
| 518 | //! Enumerating energy types of wave function
|
|---|
| 519 | enum AllPsiEnergyTypes { KineticEnergy, //!< kinetic energy
|
|---|
| 520 | NonLocalEnergy, //!< non-local pseudo potential energy
|
|---|
| 521 | Perturbed1_0Energy, //!< \f$\langle \varphi_l^{(1)} | H^{(1)} | \varphi_l^{(0)} \rangle \f$
|
|---|
| 522 | Perturbed0_1Energy //!< \f$\langle \varphi_l^{(0)} | H^{(1)} | \varphi_l^{(1)} \rangle \f$
|
|---|
| 523 | };
|
|---|
| 524 | #define MAXALLDENSITYENERGY 6 //!< number of different density energies
|
|---|
| 525 | //! Enumerating density energy types
|
|---|
| 526 | enum AllDensityEnergyTypes { CorrelationEnergy, //!< correlation energy \f$E_C\f$
|
|---|
| 527 | ExchangeEnergy, //!< exchange energy \f$E_X\f$
|
|---|
| 528 | GaussEnergy, //!< gaussian energy \f$E_{gauss}\f$
|
|---|
| 529 | PseudoEnergy, //!< pseudopotential energy \f$E_{ps}\f$
|
|---|
| 530 | HartreePotentialEnergy, //!< Hartree potential energy including gaussian density \f$E_H\f$
|
|---|
| 531 | HartreeEnergy //!< Hartree energy \f$E_H\f$
|
|---|
| 532 | };
|
|---|
| 533 | #define MAXALLIONSENERGY 2 //!< number of different ion energies
|
|---|
| 534 | //! Enumerating different ion energy types
|
|---|
| 535 | enum AllIonsEnergyTypes { GaussSelfEnergy, //!< Gaussian self energy due to charge
|
|---|
| 536 | EwaldEnergy //!< core to core energy summed over all super cells by ewald summation
|
|---|
| 537 | };
|
|---|
| 538 | #define MAXOLD 2 //!< how many older calculated values are archived in various arrays
|
|---|
| 539 |
|
|---|
| 540 | /** Energy structure.
|
|---|
| 541 | * Contains Total and local (i.e. within one process) energies of the
|
|---|
| 542 | * three classes: wave function, density and ion, also the first and
|
|---|
| 543 | * second time derivative, dating back to MAXOLD
|
|---|
| 544 | */
|
|---|
| 545 | struct Energy {
|
|---|
| 546 | double AllTotalPsiEnergy[MAXALLPSIENERGY]; //!< Total energy in SpinType#SpinDouble case
|
|---|
| 547 | double AllLocalPsiEnergy[MAXALLPSIENERGY]; //!< Calculated energies of the local process, summed up via MPI_Allreduce to Energy::AllUpPsiEnergy, Energy::AllDownPsiEnergy or Energy::AllTotalPsiEnergy respectively
|
|---|
| 548 | double AllUpPsiEnergy[MAXALLPSIENERGY]; //!< Total energy in SpinType#SpinUp case
|
|---|
| 549 | double AllDownPsiEnergy[MAXALLPSIENERGY]; //!< Total energy in SpinType#SpinDown case
|
|---|
| 550 | double *PsiEnergy[MAXALLPSIENERGY];
|
|---|
| 551 | double AllLocalDensityEnergy[MAXALLDENSITYENERGY]; //!< local total energy of electron density within one process
|
|---|
| 552 | double AllTotalDensityEnergy[MAXALLDENSITYENERGY]; //!< Total energy resulting from electron density
|
|---|
| 553 | double AllTotalIonsEnergy[MAXALLIONSENERGY]; //!< Total energy of the Ions, Ewald and gaussian
|
|---|
| 554 | double TotalEnergy[MAXOLD]; //!< Total energy as the sum of AllTotalPsiEnergy, AllTotalDensityEnergy and AllTotalIonsEnergy
|
|---|
| 555 | double TotalEnergyOuter[MAXOLD];
|
|---|
| 556 | double TotalEnergyFixed[MAXOLD];
|
|---|
| 557 | double delta[MAXOLD];
|
|---|
| 558 | double dEdt0[MAXOLD];
|
|---|
| 559 | double ddEddt0[MAXOLD];
|
|---|
| 560 | double ATE[MAXOLD];
|
|---|
| 561 | double parts[3];
|
|---|
| 562 | double bandgap;
|
|---|
| 563 | //double homolumo;
|
|---|
| 564 | };
|
|---|
| 565 |
|
|---|
| 566 | /** Lattice structure.
|
|---|
| 567 | * containing real, inverted, reciprocal basis (squared and/or orthonormal), Volume,
|
|---|
| 568 | * ECut, LatticeLevel structure, Psis structure , the fft_plan_3d structure and
|
|---|
| 569 | * Energy structure
|
|---|
| 570 | */
|
|---|
| 571 | struct Lattice {
|
|---|
| 572 | double RealBasis[NDIM_NDIM]; //!< Coefficients of the basis vectors
|
|---|
| 573 | double RealBasisSQ[NDIM]; //!< squared Norm of each basis vector
|
|---|
| 574 | double RealBasisCenter[NDIM]; //!< center of the unit cell ((0.5,0.5,0.5) transformed by RealBasis)
|
|---|
| 575 | double InvBasis[NDIM_NDIM]; //!< Matrix-wise inverted basis vectors
|
|---|
| 576 | double ReciBasis[NDIM_NDIM]; //!< Coefficients of the transposed(!), inverse basis "matrix" (i.e. reciprocal basis)
|
|---|
| 577 | double ReciBasisSQ[NDIM]; //!< Norm of each reciprocal basis vectors
|
|---|
| 578 | double ReciBasisO[NDIM]; //!< Measure of how orthonormal each basis vectors is to the others
|
|---|
| 579 | double ReciBasisOSQ[NDIM]; //!< Square of the orthonormality measure ReciBasisO[]
|
|---|
| 580 | double Volume; //!< volume as the determinant of the matrix of the basis vectors
|
|---|
| 581 | double ECut; //!< Energy cutoff, limiting number of reciprocal wave vectors
|
|---|
| 582 | double SawtoothStart;
|
|---|
| 583 | int Lev0Factor; //!< LevelSizes of 0th level
|
|---|
| 584 | int LevRFactor; //!< LevelSizes of (RL-1)th level (upper of RiemannLevel)
|
|---|
| 585 | int MaxLevel; //!< Maximum number of levels
|
|---|
| 586 | int AddNFactor;
|
|---|
| 587 | int *LevelSizes; //!< Factor for all levels, stating the size in comparsion to the one below (most often factor 2)
|
|---|
| 588 | int *MaxNoOfnFields; //!< maximum number of entries in NFields array per level
|
|---|
| 589 | int **NFields;
|
|---|
| 590 | struct LatticeLevel *Lev; //!< Array of different LatticeLevels, up to MaxLevel
|
|---|
| 591 | struct OneGData *GArrayForSort;
|
|---|
| 592 | struct Psis Psi; //!< Wave function structure residing within the lattice
|
|---|
| 593 | struct RiemannTensor RT;
|
|---|
| 594 | struct fft_plan_3d *plan;
|
|---|
| 595 | struct Energy Energy[Extra]; //!< Energy structure for this particular lattice setting
|
|---|
| 596 | struct Energy *E; //!< pointer to current Energy structure within minimisation scheme
|
|---|
| 597 | };
|
|---|
| 598 |
|
|---|
| 599 | #define MAXTIMETYPES 19 //!< specifying number of TimeTypes
|
|---|
| 600 | //! Enumerating timing groups, each having its own timer \warning LevSMaxG must be the last one */
|
|---|
| 601 | enum TimeTypes { SimTime, //!< simulation time
|
|---|
| 602 | InitSimTime, //!< simulation time during which initialisation of calculations is performed
|
|---|
| 603 | InitTime, //!< initialization time at programme start
|
|---|
| 604 | InitGramSchTime, //!< initialization time for Gram-Schmidt-Orthogonalization
|
|---|
| 605 | InitLocTime, //!< initialization time for local pseudopotential calculations
|
|---|
| 606 | InitNonLocTime, //!< initialization time for non-local pseudopotential calculations
|
|---|
| 607 | InitDensityTime, //!< initialization time for density calculations
|
|---|
| 608 | GramSchTime, //!< time spent orthonormalizing the orbits
|
|---|
| 609 | LocTime, //!< time spent evaluating local pseudopotential
|
|---|
| 610 | NonLocTime, //!< time spent evaluating non-local pseudopotential
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|---|
| 611 | DensityTime, //!< time spent evaluating density
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|---|
| 612 | LocFTime, //!< time spent evaluating local form factors
|
|---|
| 613 | NonLocFTime, //!< time spent evaluating non-local form factors
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|---|
| 614 | EwaldTime, //!< time spent evaluating ewald summation over ion core-to-core forces
|
|---|
| 615 | GapTime, //!< time spent evaluating the gap energy
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|---|
| 616 | CurrDensTime, //!< time spent evaluating the current density
|
|---|
| 617 | WannierTime, //!< time spent localizing the orbitals
|
|---|
| 618 | ReadnWriteTime, //!< time spent during reading and writing of wave function coefficients
|
|---|
| 619 | LevSMaxG}; //!< number of reciprocal grid vectors to calculate standard deviation, must always be the last one!
|
|---|
| 620 |
|
|---|
| 621 | //! enumerating if time is started or stopped
|
|---|
| 622 | enum TimeDoTypes { StartTimeDo, //!< start timer
|
|---|
| 623 | StopTimeDo //!< stop timer
|
|---|
| 624 | };
|
|---|
| 625 |
|
|---|
| 626 |
|
|---|
| 627 | /** Array structure for timekeeping.
|
|---|
| 628 | * It consists of arrays for each timing group(!) for
|
|---|
| 629 | * steps, averages, stored times, deviations, min and max
|
|---|
| 630 | */
|
|---|
| 631 | struct SpeedStruct {
|
|---|
| 632 | double SpeedStep[MAXTIMETYPES];
|
|---|
| 633 | double time1[MAXTIMETYPES]; //!< time before the time before current time
|
|---|
| 634 | double time2[MAXTIMETYPES]; //!< time before current time
|
|---|
| 635 | double time[MAXTIMETYPES]; //!< current time
|
|---|
| 636 | double average[MAXTIMETYPES]; //!< storing average
|
|---|
| 637 | double stddev[MAXTIMETYPES]; //!< standard deviation
|
|---|
| 638 | double min[MAXTIMETYPES]; //!< minimum time
|
|---|
| 639 | double max[MAXTIMETYPES]; //!< maximum time
|
|---|
| 640 | int InitSteps;
|
|---|
| 641 | int LevUpSteps;
|
|---|
| 642 | int Steps; //!< holds count of made Molecular dynamic steps
|
|---|
| 643 | };
|
|---|
| 644 |
|
|---|
| 645 | struct Problem;
|
|---|
| 646 | #include "ions.h"
|
|---|
| 647 | #include "pseudo.h"
|
|---|
| 648 | #include "excor.h"
|
|---|
| 649 | #include "grad.h"
|
|---|
| 650 | #include "run.h"
|
|---|
| 651 |
|
|---|
| 652 | /** Physical problem superstructure.
|
|---|
| 653 | * This structure contains all the vital information specifying the
|
|---|
| 654 | * problem at hand, such as the command line and parameter file options,
|
|---|
| 655 | * also very important RunStruct for mpi groups and SpeedStruct for time measuring,
|
|---|
| 656 | * or simply all other structures.
|
|---|
| 657 | * \sa GetOptions() and ReadParameters()
|
|---|
| 658 | */
|
|---|
| 659 | struct Problem {
|
|---|
| 660 | struct CallOptions Call;
|
|---|
| 661 | struct FileData Files;
|
|---|
| 662 | struct ParallelSimulationData Par;
|
|---|
| 663 | struct Lattice Lat;
|
|---|
| 664 | struct Ions Ion;
|
|---|
| 665 | struct PseudoPot PP;
|
|---|
| 666 | struct ExCor ExCo;
|
|---|
| 667 | struct Gradient Grad;
|
|---|
| 668 | struct RunStruct R;
|
|---|
| 669 | struct SpeedStruct Speed;
|
|---|
| 670 | };
|
|---|
| 671 |
|
|---|
| 672 |
|
|---|
| 673 | #endif
|
|---|
