Classical and joint DFT

Files
file	Fex_LJ.h
	Lennard-Jones fluids.
file	Fex_ScalarEOS.h
file	Fex_ScalarEOS_internal.h
file	MixedFMT.h
	Sphere mixture functional via (optionally soft) Fundamental Measure Theory.
file	MixedFMT_internal.h
file	S2quad.h

Classes
class	ConvCoupling
	Convolution coupling between electrons and fluids. More...
class	ErfFMTweight
	Utility for creating (optionally soft) FMT weight functions. More...
class	Fex
	Abstract base class for excess functionals. More...
class	Fex_H2O_BondedVoids
	Water 'BondedVoids' excess functional from [31]. More...
class	Fex_H2O_FittedCorrelations
	Water excess functional from [16]. More...
class	Fex_LJ
	Lennard Jones fluid treated as a mean field perturbation about a soft FMT core. More...
class	Fmix_LJ
	Lennard-Jones interaction functional. More...
class	Fmix_GaussianKernel
	Gaussian Kernel interaction functional. More...
struct	ScalarEOS
	Abstract base class for the equation of state evaluator for ScalarEOS functionals. More...
class	Fex_ScalarEOS
	Scalar EOS functional from [28] and its extension from [33]. More...
struct	JeffereyAustinEOS
	Jefferey-Austin equation of state for water. More...
struct	TaoMasonEOS
	Tao-Mason equation of state for moderately polar liquids. More...
struct	ScalarEOS_eval
	Base class for equation of state evaluators. More...
struct	JeffereyAustinEOS_eval
	Jefferey-Austin Equation of state for water. More...
struct	TaoMasonEOS_eval
	Tao-Mason equation of state [F. Tao and E. A. Mason, J. Chem. Phys. 100, 9075 (1994)]. More...
class	FluidMixture
	Mixture of fluids that provides the total free energy functional for minimization Constructing Fex and IdealGas objects require a FluidMixture reference, to which they add themselves. The FluidMixture object is ready to use after initialize() is called. More...
class	Fmix
	Abstract base class for mixing functionals: interactions between fluids (beyond hard sphere and scaled coulomb) More...
class	IdealGas
	Abstract base class for an IdealGas evaluator. More...
class	IdealGasMonoatomic
	IdealGas for monoatomic molecules (i.e. no orientation integral) More...
class	IdealGasMuEps
	IdealGas for polyatomic molecules with the monopole-dipole 'MuEps' independent variables. More...
class	IdealGasPomega
class	IdealGasPsiAlpha
	IdealGas for polyatomic molecules with the effective potential 'psi_alpha' independent variables. More...
struct	S2quad
	Abstract base class for a S2 quadrature definition (used to generate the SO3 qudarature) More...
class	EulerProduct
	Outer-product quadrature on ZYZ euler angles. More...
class	Tetrahedron
	Tetrahedron rotation group. More...
class	Octahedron
	Octahedron rotation group. More...
class	Icosahedron
	Icosahedron rotation group. More...
class	S2_7design_24
	Spherical 7-design with 24 nodes. More...
class	S2_8design_36
	Spherical 8-design with 36 nodes. More...
class	S2_9design_48
	Spherical 9-design with 48 nodes. More...
class	S2_10design_60
	Spherical 10-design with 60 nodes. More...
class	S2_11design_70
	Spherical 11-design with 70 nodes. More...
class	S2_12design_84
	Spherical 12-design with 84 nodes. More...
class	S2_13design_94
	Spherical 13-design with 94 nodes. More...
class	S2_14design_108
	Spherical 14-design with 108 nodes. More...
class	S2_15design_120
	Spherical 15-design with 120 nodes. More...
class	S2_16design_144
	Spherical 16-design with 144 nodes. More...
class	S2_17design_156
	Spherical 17-design with 156 nodes. More...
class	S2_18design_180
	Spherical 18-design with 180 nodes. More...
class	S2_19design_204
	Spherical 19-design with 204 nodes. More...
class	S2_20design_216
	Spherical 20-design with 216 nodes. More...
class	S2_21design_240
	Spherical 21-design with 240 nodes. More...
class	SO3quad
	Quadrature for SO(3) More...
class	VDWCoupling
	Van der Waals coupling between atoms from electronic DFT and fluid density fields. More...

Enumerations
enum	S2quadType {   QuadEuler, QuadTetrahedron, QuadOctahedron, QuadIcosahedron,   Quad7design_24, Quad8design_36, Quad9design_48, Quad10design_60,   Quad11design_70, Quad12design_84, Quad13design_94, Quad14design_108,   Quad15design_120, Quad16design_144, Quad17design_156, Quad18design_180,   Quad19design_204, Quad20design_216, Quad21design_240 }
	List of available quadratures.

Functions
void	setLJatt (RadialFunctionG &kernel, const GridInfo &gInfo, double eps, double sigma)
	Initialize kernel to the attarctive part of a Lennard-Jones potential.
double	PhiFMT (const ScalarField &n0, const ScalarField &n1, const ScalarField &n2, const ScalarFieldTilde &n3tilde, const ScalarFieldTilde &n1vTilde, const ScalarFieldTilde &n2mTilde, ScalarField &grad_n0, ScalarField &grad_n1, ScalarField &grad_n2, ScalarFieldTilde &grad_n3tilde, ScalarFieldTilde &grad_n1vTilde, ScalarFieldTilde &grad_n2mTilde)
double	phiFMTuniform (double n0, double n1, double n2, double n3, double &grad_n0, double &grad_n1, double &grad_n2, double &grad_n3)
double	PhiBond (double Rhm, double scale, const ScalarField &n0mol, const ScalarField &n2, const ScalarFieldTilde &n3tilde, ScalarField &grad_n0mol, ScalarField &grad_n2, ScalarFieldTilde &grad_n3tilde)
double	phiBondUniform (double Rhm, double scale, double n0mol, double n2, double n3, double &grad_n0mol, double &grad_n2, double &grad_n3)
__hostanddev__ void	tensorKernel_calc (int i, const vector3< int > iG, bool nyq, const matrix3<> G, const complex *nTilde, tensor3< complex * > mTilde)
	Calculate tensor derivative.
__hostanddev__ void	tensorKernel_grad_calc (int i, const vector3< int > iG, bool nyq, const matrix3<> G, tensor3< const complex * > grad_mTilde, complex *grad_nTilde)
	Propagate gradients with respect to tensor derivative.
__hostanddev__ double	mul_vTmv (const tensor3<> &m, const vector3<> &v)
	Compute vT*m*v for a vector v and a symmetric traceless tensor m.
__hostanddev__ void	mul_vTmv_grad (const double grad_mul, const tensor3<> &m, const vector3<> &v, tensor3<> &grad_m, vector3<> &grad_v)
	Accumulate gradient of above function.
__hostanddev__ double	trace_cubed (const tensor3<> &m)
	Compute tr(m^3) for a symmetric traceless tensor m (See ~/Water1D/FMT_tensorWeights.m for expressions)
__hostanddev__ void	trace_cubed_grad (const double grad_trace, const tensor3<> &m, tensor3<> &grad_m)
	Accumulate gradient of above function.
__hostanddev__ double	WB_f2 (double x, double &f2_x)
	White-Bear mark II FMT scale function f2 (and derivative) [replace with f2(x)=f3(x)=1 for standard Tarazona FMT]:
__hostanddev__ double	WB_f3 (double x, double &f3_x)
	White-Bear mark II FMT scale function f3 (and derivative) [replace with f2(x)=f3(x)=1 for standard Tarazona FMT]:
__hostanddev__ double	phiFMT_calc (int i, const double *n0arr, const double *n1arr, const double *n2arr, const double *n3arr, vector3< const double * > n1vArr, vector3< const double * > n2vArr, tensor3< const double * > n2mArr, double *grad_n0arr, double *grad_n1arr, double *grad_n2arr, double *grad_n3arr, vector3< double * > grad_n1vArr, vector3< double * > grad_n2vArr, tensor3< double * > grad_n2mArr)
	Calculate FMT functional.
__hostanddev__ double	phiBond_calc (int i, double Rhm, double scale, const double *n0arr, const double *n2arr, const double *n3arr, vector3< const double * > n2vArr, double *grad_n0arr, double *grad_n2arr, double *grad_n3arr, vector3< double * > grad_n2vArr)
	Calculate bonding term.

Detailed Description

Function Documentation

double PhiBond	(	double	Rhm,
		double	scale,
		const ScalarField &	n0mol,
		const ScalarField &	n2,
		const ScalarFieldTilde &	n3tilde,
		ScalarField &	grad_n0mol,
		ScalarField &	grad_n2,
		ScalarFieldTilde &	grad_n3tilde
	)

Bonding correction for tangentially bonded hard spheres Rhm = Ra Rb /(Ra+Rb) is the harmonic sum of the sphere radii scale is a scale factor for the correction (ratio of bond multiplicity to number of hard sphere sites in molecule) n0mol is the suitably weighted partial measure-0 weighted density of this molecule n2 and n3 are the usual FMT weighted densities. Returns the free energy/T of bonding and accumulates gradients in grad_n* Note that n3 is in fourier space for faster computation of n2v = -gradient n3

double phiBondUniform	(	double	Rhm,
		double	scale,
		double	n0mol,
		double	n2,
		double	n3,
		double &	grad_n0mol,
		double &	grad_n2,
		double &	grad_n3
	)

Returns the free energy density/T and accumulates derivatives corresponding to PhiBond() for the uniform fluid

double PhiFMT	(	const ScalarField &	n0,
		const ScalarField &	n1,
		const ScalarField &	n2,
		const ScalarFieldTilde &	n3tilde,
		const ScalarFieldTilde &	n1vTilde,
		const ScalarFieldTilde &	n2mTilde,
		ScalarField &	grad_n0,
		ScalarField &	grad_n1,
		ScalarField &	grad_n2,
		ScalarFieldTilde &	grad_n3tilde,
		ScalarFieldTilde &	grad_n1vTilde,
		ScalarFieldTilde &	grad_n2mTilde
	)

Returns the `White-Bear mark II' mixed sphere free energy/T given the weighted densities n* and accumulates the gradients in grad_n*. Note that n1v and n2m are scalar weighted densities, from which the vector and tensor weighted densities are obtained internally by a gradient and traceless tensor second derivative respectively. n2v is obtained as the negative gradient of n3. This is why n3, n1v and n2m are passed in reciprocal space: they need fourier space processing for gradients etc.

double phiFMTuniform	(	double	n0,
		double	n1,
		double	n2,
		double	n3,
		double &	grad_n0,
		double &	grad_n1,
		double &	grad_n2,
		double &	grad_n3
	)

Returns the free energy density/T and accumulates derivatives corresponding to PhiFMT() for the uniform fluid