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Last change
on this file since c510a7 was a0bcf1, checked in by Frederik Heber <heber@…>, 18 years ago |
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-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)
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Property mode
set to
100644
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File size:
840 bytes
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| 1 | #ifndef energy_h
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| 2 | #define energy_h
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| 3 | /** \file energy.h
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| 4 | * Header file for \ref energy.c
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| 5 | *
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| 6 | * Contains declarations of the functions implemented in \ref energy.c
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| 7 | *
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| 8 | Project: ParallelCarParrinello
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| 9 | Jan Hamaekers
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| 10 | 2000
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| 11 |
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| 12 | File: energy.h
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| 13 | $Id: energy.h,v 1.11 2007/02/05 13:49:56 foo Exp $
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| 14 | */
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| 15 | void CalculatePsiEnergy(struct Problem *P, const int p, const int UseInitTime);
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| 16 | void CalculateDensityEnergy(struct Problem *P, const int UseInitTime);
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| 17 | void CalculateGapEnergy(struct Problem *P);
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| 18 | void CalculateIonsEnergy(struct Problem *P);
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| 19 | void InitPsiEnergyCalculation(struct Problem *P, enum PsiTypeTag type);
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| 20 | void UpdatePsiEnergyCalculation(struct Problem *P);
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| 21 | void InitEnergyArray(struct Problem *P);
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| 22 | void UpdateEnergyArray(struct Problem *P);
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| 23 | void EnergyAllReduce(struct Problem *P);
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| 24 | void EnergyOutput(struct Problem *P, int doout);
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| 25 | #endif
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