| [a0bcf1] | 1 | #ifndef PERTURBED_H_
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| 2 | #define PERTURBED_H_
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| 3 |
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| 4 | /** \file perturbed.h
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| 5 | * Header file for \ref perturbed.c
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| 6 | *
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| 7 | * Contains declarations of the functions implemented in \ref perturbed.c
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| 8 | *
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| 9 | Project: ParallelCarParrinello
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| 10 | \author Frederik Heber
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| 11 | \date 2006
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| 12 |
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| 13 | */
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| 14 |
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| 15 |
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| 16 | void MinimisePerturbed (struct Problem *P, int *Stop, int *SuperStop);
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| 17 | void InitPerturbedEnergyCalculation(struct Problem *P, const int first);
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| 18 | void UpdatePerturbedEnergyCalculation(struct Problem *P);
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| 19 | void CalculatePerturbedEnergy(struct Problem *P, const int l, const int DoGradient, const int first);
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| 20 | void CalculatePerturbationOperator_PxR(struct Problem *P, const fftw_complex *source, fftw_complex *dest, const int l, const int index_pxr);
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| 21 | void CalculatePerturbationOperator_RxP(struct Problem *P, const fftw_complex *source, fftw_complex *dest, const int l, const int index_rxp);
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| 22 | void CalculatePerturbationOperator_R(struct Problem *P, const fftw_complex *source, fftw_complex *dest, const fftw_complex *source2, const int index_r, const int wavenr);
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| 23 | void CalculatePerturbationOperator_P(struct Problem *P, const fftw_complex *source, fftw_complex *dest, const int index_g);
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| 24 | void FillCurrentDensity(struct Problem *P);
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| 25 | void FillDeltaCurrentDensity(struct Problem *P);
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| 26 | double Calculate1stPerturbedDerivative(struct Problem *P, const fftw_complex *source0, const fftw_complex *source, const fftw_complex *ConDir, const fftw_complex *Hc_grad, const fftw_complex *H1c_grad);
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| 27 | double Calculate2ndPerturbedDerivative(struct Problem *P, const fftw_complex *source0, const fftw_complex *source, const fftw_complex *ConDir, const double sourceHsource, const double ConDirHConDir, const double ConDirConDir);
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| 28 | void FindPerturbedMinimum(struct Problem *P);
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| 29 | void CalculateOverlap(struct Problem *P, const int l, const enum PsiTypeTag state);
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| 30 | int CheckOrbitalOverlap(struct Problem *P);
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| 31 | void ApplyTotalHamiltonian(struct Problem *P, const fftw_complex *source, fftw_complex *dest, fftw_complex ***fnl, const double PsiFactor, const int first);
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| 32 | void CalculateMagneticSusceptibility (struct Problem *P);
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| 33 | void CalculateChemicalShielding(struct Problem *P);
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| 34 | void CalculateChemicalShieldingByReciprocalCurrentDensity(struct Problem *P);
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| 35 | void CalculateChemicalShieldingbyDESolver(struct Problem *P);
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| 36 | void OutputOrbitalPositions(struct Problem *P, const enum PsiTypeTag type);
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| 37 | void fft_Psi(struct Problem *P, const fftw_complex *Psi, fftw_real *PsiR, const int index, const int symmetry);
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| 38 | inline int cross(const int i, const int j);
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| 39 | inline int crossed(int i, int j);
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| 40 | void AllocCurrentDensity(struct Density *Dens0);
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| 41 | void DisAllocCurrentDensity(struct Density *Dens0);
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| 42 | void PlotVectorPlane(struct Problem *P, int B_Index, int n_orth);
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| 43 | void ReadSrcPerturbedPsis(struct Problem *P, enum PsiTypeTag type);
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| 44 | inline double ShiftGaugeOrigin(struct Problem *P, double r, const int index);
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| 45 | inline double sawtooth(struct Lattice *Lat, const double L, const int index);
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| 46 | inline double MinImageConv(struct Lattice *Lat, const double R, const double r, const int index);
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| 47 | void test_fft_symmetry(struct Problem *P, const int l);
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| 48 | void test_rxp(struct Problem *P);
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| 49 | void TestSawtooth(struct Problem *P, const int index);
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| 50 | void TestCurrent(struct Problem *P, const int index);
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| 51 |
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| 52 | #endif /*PERTURBED_H_*/
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