| [a0bcf1] | 1 | #ifndef excor_h
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| 2 | #define excor_h
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| 3 |
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| 4 | /** \file excor.h
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| 5 | * Header file for \ref excor.c
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| 6 | *
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| 7 | * Contains declarations of the functions implemented in \ref excor.c,
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| 8 | * enumeration if density polarised or not UnPolarised and ExCor parameter
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| 9 | * structure.
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| 10 | *
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| 11 | Project: ParallelCarParrinello
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| 12 | Jan Hamaekers
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| 13 | 2000
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| 14 |
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| 15 | File: excor.h
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| 16 | $Id: excor.h,v 1.14 2006/05/23 14:22:05 foo Exp $
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| 17 | */
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| 18 |
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| 19 | //! exchange and correlation energy for the polarised or unpolarised one.
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| 20 | enum UnPolarised {unpolarised, //!< energy in SpinType#SpinDouble case (no polarisation)
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| 21 | polarised //!< energy in SpinType#SpinUp/SpinType#SpinDown case (polarisation)
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| 22 | };
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| 23 |
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| 24 | /** Exchange correlation structure.
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| 25 | * Contains simply all the parameters to evaluate the energy.
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| 26 | */
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| 27 | struct ExCor {
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| 28 | double gamma[2]; //!< un-/polarised parametrization value for \f${\cal E}_c \f$, \f$r_s \geq 1\f$
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| 29 | double beta_1[2]; //!< un-/polarised parametrization value for \f${\cal E}_c \f$, \f$r_s \geq 1\f$
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| 30 | double beta_2[2]; //!< un-/polarised parametrization value for \f${\cal E}_c \f$, \f$r_s \geq 1\f$
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| 31 | double A[2]; //!< un-/polarised parametrization value for \f${\cal E}_c \f$, \f$r_s < 1\f$
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| 32 | double B[2]; //!< un-/polarised parametrization value for \f${\cal E}_c \f$, \f$r_s < 1\f$
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| 33 | double C[2]; //!< un-/polarised parametrization value for \f${\cal E}_c \f$, \f$r_s < 1\f$
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| 34 | double D[2]; //!< un-/polarised parametrization value for \f${\cal E}_c \f$, \f$r_s < 1\f$
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| 35 | double fac34pi; //!< factor: \f$-\frac{3}{4\pi}\f$
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| 36 | double facexrs; //!< factor: \f$-\frac{3}{4\pi} (\frac{9\pi}{4})^{1/3}\f$
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| 37 | double epsilon0; //!< set to MYEPSILON
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| 38 | double fac6PI23; //!< factor: \f$(\frac{6}{\pi})^{2/3}\f$
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| 39 | double facPI213; //!< factor: \f$(\frac{\pi}{2})^{1/3}\f$
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| 40 | double fac3PI23; //!< factor: \f$(3\pi)^{2/3}\f$
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| 41 | double fac6PIPI23; //!< factor: \f$(6\pi^2)^{2/3}\f$
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| 42 | double fac243; //!< factor: \f$(2)^{4/3}\f$
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| 43 | double fac1213; //!< factor: \f$(\frac{1}{2})^{1/3}\f$
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| 44 | };
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| 45 |
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| 46 | double Calcrs(struct ExCor *EC, double p);
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| 47 | double CalcZeta(struct ExCor *EC, double pUp, double pDown);
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| 48 | double CalcSEXr(struct ExCor *EC, double rsUp, double rsDown, double pUp, double pDown);
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| 49 | double CalcSVVXr(struct ExCor *EC, double rs, enum SpinType ST);
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| 50 | double CalcSVVVXr(struct ExCor *EC, double rs, enum SpinType ST);
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| 51 | double CalcSECr(struct ExCor *EC, double rs, double zeta, double p);
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| 52 | double CalcSVVCr(struct ExCor *EC, double rs, double zeta, enum SpinType ST, double pUp, double pDown);
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| 53 | double CalcSVVVCr(struct ExCor *EC, double rs, double zeta, enum SpinType ST, double pUp, double pDown);
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| 54 | void InitExchangeCorrelationEnergy(struct Problem *P, struct ExCor *EC);
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| 55 | void CalculateXCEnergyNoRT(struct Problem *P);
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| 56 | void CalculateXCEnergyUseRT(struct Problem *P);
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| 57 | void CalculateXCPotentialNoRT(struct Problem *P, fftw_real *HGR);
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| 58 | double CalculateXCddEddt0NoRT(struct Problem *P, fftw_real *PsiCD);
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| 59 | #endif
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