Pscf::Rpg::ScftThermo< D > Class Template Reference

Computes SCFT free energies. More...

#include <ScftThermo.h>

Inheritance diagram for Pscf::Rpg::ScftThermo< D >:

Public Types
using	Base = ScftThermoTmpl<D, System<D> >
	Alias for base class.
Public Types inherited from Pscf::Prdc::ScftThermoTmpl< D, System< D > >
using	Base
	Base class type name alias.
using	SystemT
	Parent System type name alias.

Public Member Functions
	ScftThermo (System< D > const &system)
	Constructor.
Public Member Functions inherited from Pscf::Prdc::ScftThermoTmpl< D, System< D > >
	ScftThermoTmpl (SystemT const &system)
	Constructor.
virtual	~ScftThermoTmpl ()
	Destructor.
void	compute ()
	Compute SCFT free energy density and pressure for current fields.
void	clear ()
	Clear all thermodynamic data.
bool	hasData () const
	Have free energies and pressure been computed?
double	fHelmholtz () const
	Get total Helmholtz free energy per monomer / kT.
double	fIdeal () const
	Get the ideal gas contribution to fHelmholtz.
double	fInter () const
	Get the interaction contribution to fHelmholtz.
double	fExt () const
	Get the external field contribution to fHelmholtz.
double	pressure () const
	Get the precomputed pressure times monomer volume / kT.
void	write (std::ostream &out)
	Write SCFT thermodynamic properties to a file.

Protected Types
using	RFieldT = typename Base::RFieldT
	Alias for r-grid field type.

Protected Member Functions
double	innerProduct (RFieldT const &A, RFieldT const &B) const override
	Inner product of fields (sum of elements on a grid).
Protected Member Functions inherited from Pscf::Prdc::ScftThermoTmpl< D, System< D > >
virtual double	innerProduct (RFieldT const &A, RFieldT const &B) const
	Inner product of two fields.
Protected Member Functions inherited from Pscf::Prdc::SystemConstRefTmpl< System< D > >
	SystemConstRefTmpl ()
	Default constructor.
	SystemConstRefTmpl (SystemT const &system)
	Constructor.
	~SystemConstRefTmpl ()
	Destructor.
void	associate (SystemT const &system)
	Create associations with a system and its components.
SystemT const &	system () const
	Get the associated System.
MixtureT const &	mixture () const
	Get the Mixture.
InteractionT const &	interaction () const
	Get the Interaction.
DomainT const &	domain () const
	Get the Domain.
CFieldsT const &	c () const
	Get the concentration (c) field container.
WFieldsT const &	w () const
	Get the chemical potential (w) field container.
WFieldsT const &	h () const
	Get the external potential (h) field container.
MaskT const &	mask () const
	Get the mask.
FileMaster const &	fileMaster () const
	Get the FileMaster.

Detailed Description

template<int D>
class Pscf::Rpg::ScftThermo< D >

Computes SCFT free energies.

Definition at line 26 of file rpg/scft/ScftThermo.h.

Member Typedef Documentation

Base

template<int D>

using Pscf::Rpg::ScftThermo< D >::Base = ScftThermoTmpl<D, System<D> >

Alias for base class.

Definition at line 31 of file rpg/scft/ScftThermo.h.

RFieldT

template<int D>

using Pscf::Rpg::ScftThermo< D >::RFieldT = typename Base::RFieldT

protected

Alias for r-grid field type.

Definition at line 43 of file rpg/scft/ScftThermo.h.

Constructor & Destructor Documentation

ScftThermo()

template<int D>

Pscf::Rpg::ScftThermo< D >::ScftThermo

(

System< D > const &

system

)

Constructor.

Parameters

system

parent System

Definition at line 32 of file ScftThermo.cu.

References Pscf::Prdc::ScftThermoTmpl< D, System< D > >::system().

Member Function Documentation

innerProduct()

template<int D>

double Pscf::Rpg::ScftThermo< D >::innerProduct ( RFieldT const & A, RFieldT const & B ) const

overrideprotected

Inner product of fields (sum of elements on a grid).

Parameters

A	1st field
B	2nd field

Returns

sum of product A[i]*B[i] of values at mesh nodes.

Definition at line 40 of file ScftThermo.cu.

References Pscf::Prdc::Cuda::Reduce::innerProduct().

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The documentation for this class was generated from the following files:

• rpg/scft/ScftThermo.h
• ScftThermo.cu