source: pcp/src/perturbed.h@ f70c2a

Last change on this file since f70c2a was e08f45, checked in by Frederik Heber <heber@…>, 17 years ago

Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull

Conflicts:

molecuilder/src/boundary.cpp
molecuilder/src/boundary.hpp
molecuilder/src/builder.cpp
molecuilder/src/linkedcell.cpp
molecuilder/src/linkedcell.hpp
molecuilder/src/vector.cpp
molecuilder/src/vector.hpp
util/src/NanoCreator.c

Basically, this resulted from a lot of conversions two from spaces to one tab, which is my standard indentation. The mess was caused by eclipse auto-indenting. And in espack2:ConcaveHull was the new stuff, so all from ConcaveHull was replaced in case of doubt.
Additionally, vector had ofstream << operator instead ostream << ...
  • Property mode set to 100755
File size: 3.6 KB
Line 
1#ifndef PERTURBED_H_
2#define PERTURBED_H_
3
4/** \file perturbed.h
5 * Header file for \ref perturbed.c
6 *
7 * Contains declarations of the functions implemented in \ref perturbed.c
8 *
9 Project: ParallelCarParrinello
10 \author Frederik Heber
11 \date 2006
12
13*/
14
15#ifdef HAVE_CONFIG_H
16#include <config.h>
17#endif
18
19
20void MinimisePerturbed (struct Problem *P, int *Stop, int *SuperStop);
21void InitPerturbedEnergyCalculation(struct Problem *P, const int first);
22void UpdatePerturbedEnergyCalculation(struct Problem *P);
23void CalculatePerturbedEnergy(struct Problem *P, const int l, const int DoGradient, const int first);
24void CalculatePerturbationOperator_PxR(struct Problem *P, const fftw_complex *source, fftw_complex *dest, const int l, const int index_pxr);
25void CalculatePerturbationOperator_RxP(struct Problem *P, const fftw_complex *source, fftw_complex *dest, const int l, const int index_rxp);
26void CalculatePerturbationOperator_R(struct Problem *P, const fftw_complex *source, fftw_complex *dest, const fftw_complex *source2, const int index_r, const int wavenr);
27void CalculatePerturbationOperator_P(struct Problem *P, const fftw_complex *source, fftw_complex *dest, const int index_g);
28void FillCurrentDensity(struct Problem *P);
29void FillDeltaCurrentDensity(struct Problem *P);
30double 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);
31double 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);
32void FindPerturbedMinimum(struct Problem *P);
33void CalculateOverlap(struct Problem *P, const int l, const enum PsiTypeTag state);
34int CheckOrbitalOverlap(struct Problem *P);
35void ApplyTotalHamiltonian(struct Problem *P, const fftw_complex *source, fftw_complex *dest, fftw_complex ***fnl, const double PsiFactor, const int first);
36void CalculateMagneticSusceptibility (struct Problem *P);
37void CalculateMagneticMoment(struct Problem *P);
38void CalculateChemicalShieldingByReciprocalCurrentDensity(struct Problem *P);
39void CalculateChemicalShieldingbyDESolver(struct Problem *P);
40void OutputOrbitalPositions(struct Problem *P, const enum PsiTypeTag type);
41void fft_Psi(struct Problem *P, const fftw_complex *Psi, fftw_real *PsiR, const int index, const int symmetry);
42void AllocCurrentDensity(struct Density *Dens0);
43void DisAllocCurrentDensity(struct Density *Dens0);
44void PlotVectorPlane(struct Problem *P, int B_Index, int n_orth);
45void ReadSrcPerturbedPsis(struct Problem *P, enum PsiTypeTag type);
46double ShiftGaugeOrigin(struct Problem *P, double r[NDIM], const int index);
47#ifdef HAVE_INLINE
48 inline double sawtooth(struct Lattice *Lat, double L[NDIM], const int index);
49 inline void MinImageConv(struct Lattice *Lat, const double R[NDIM], const double r[NDIM], double *result);
50 inline int cross(const int i, const int j);
51 inline int crossed(int i, int j);
52#else
53 double sawtooth(struct Lattice *Lat, double L[NDIM], const int index);
54 void MinImageConv(struct Lattice *Lat, const double R[NDIM], const double r[NDIM], double *result);
55 int cross(const int i, const int j);
56 int crossed(int i, int j);
57#endif
58void test_fft_symmetry(struct Problem *P, const int l);
59void test_rxp(struct Problem *P);
60void TestSawtooth(struct Problem *P, const int index);
61void TestCurrent(struct Problem *P, const int index);
62void TestReciprocalCurrent(struct Problem *P, const fftw_complex *currentC, struct OneGData *GArray, int in);
63
64#endif /*PERTURBED_H_*/
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