SCFT and PS-FTS with real periodic fields (GPU) More...

Namespaces
namespace	VecOpFts
	Element-wise vector operations performed on the GPU for FTS classes.

Classes
class	AmCompressor
	Rpg implementation of the Anderson Mixing compressor. More...

class	AmIteratorBasis
	Rpg implementation of the Anderson Mixing iterator. More...

class	AmIteratorGrid
	Rpg implementation of the Anderson Mixing iterator. More...

class	Analyzer
	Abstract base for periodic output and/or analysis actions. More...

class	AnalyzerFactory
	Factory for subclasses of Analyzer. More...

class	AnalyzerManager
	Manager for a list of Analyzer objects. More...

class	AverageAnalyzer
	Analyze averages and block averages of several real variables. More...

class	AverageListAnalyzer
	Analyze averages and block averages of several real variables. More...

class	BasisFieldState
	FieldState for fields in symmetry-adapted basis format. More...

class	BdSimulator
	Brownian dynamics simulator. More...

class	BdStep
	BdStep is an abstract base class for Brownian dynamics steps. More...

class	BdStepFactory
	Factory for subclasses of BdStep. More...

class	BinaryStructureFactorGrid
	BinaryStructureFactorGrid evaluates AB diblock structure factors in Fourier space. More...

class	Block
	Block within a branched polymer. More...

class	CFieldContainer
	A list of c fields stored in both basis and r-grid format. More...

class	ChiDerivative
	Evaluate the derivative of H with respect to chi. More...

class	Compressor
	Base class for iterators that impose incompressibility. More...

class	CompressorFactory
	Factory for subclasses of Compressor. More...

class	ConcentrationDerivative
	Evaluate the derivative of H with respect to concentration. More...

class	ConcentrationWriter
	Periodically write snapshots to a trajectory file. More...

class	Domain
	Spatial domain and spatial discretization for a periodic structure. More...

class	EinsteinCrystalPerturbation
	Perturbation for Einstein crystal thermodynamic integration method. More...

class	ExplicitBdStep
	BdStep is an abstract base class for Brownian dynamics steps. More...

class	ExtGenFilm
	External field generator for a thin film geometry. More...

class	FieldIo
	File input/output operations and format conversions for fields. More...

class	FieldState
	Record of a state of a System (fields + unit cell). More...

class	ForceBiasMove
	ForceBiasMove attempts a Brownian dynamics move. More...

class	FourthOrderParameter
	FourthOrderParameter is used to detect an order-disorder transition. More...

class	HamiltonianAnalyzer
	Compute averages and output block averages of Hamiltonian components. More...

class	HostDArrayComplex
	HostDArray containing cudaComplex elements. More...

class	ImposedFieldsGenerator
	Class defining mask & external fields to impose on the calculation. More...

class	IntraCorrelation
	Base class for iterators that impose incompressibility. More...

class	Iterator
	Base class for iterative solvers for SCF equations. More...

class	IteratorFactory
	Factory for subclasses of Iterator. More...

class	LinearRamp
	Linear ramp - parameters vary linearly with step index. More...

class	LinearSweep
	Base class for a sweep in parameter space where parameters change linearly with the sweep variable. More...

class	LMBdStep
	Leimkuhler-Matthews Brownian dynamics stepper. More...

class	LrAmCompressor
	Anderson Mixing compressor with linear-response mixing step. More...

class	LrAmPreCompressor
	Anderson Mixing compressor with linear-response preconditioning. More...

class	LrCompressor
	Linear response compressor. More...

class	Mask
	A field to which the total monomer concentration is constrained. More...

class	MaskGenFilm
	Mask generator for a thin film geometry. More...

class	MaxOrderParameter
	MaxOrderParameter is used to detect an order-disorder transition. More...

class	McMove
	McMove is an abstract base class for Monte Carlo moves. More...

class	McMoveFactory
	Factory for subclasses of McMove. More...

class	McMoveManager
	Manager for a set of McMove objects. More...

class	McSimulator
	Monte-Carlo simulation coordinator. More...

class	Mixture
	Solver for a mixture of polymers and solvents. More...

class	Perturbation
	Base class for additive perturbations of standard FTS Hamiltonian. More...

class	PerturbationDerivative
	Evaluate the derivative of H w/ respect to perturbation parameter lambda. More...

class	PerturbationFactory
	Factory for subclasses of Perturbation. More...

class	Polymer
	Descriptor and solver for a branched polymer species. More...

class	PredCorrBdStep
	Predictor-corrector Brownian dynamics stepper. More...

class	Propagator
	MDE solver for one-direction of one block. More...

class	Ramp
	Class that varies parameters during a simulation (abstract). More...

class	RampFactory
	Factory for subclasses of Ramp. More...

class	RampParameter
	Class for storing data about an individual ramp parameter. More...

class	RealMove
	RealMove is a Monte Carlo move in real space. More...

class	RGridTrajectoryReader
	Trajectory file reader. More...

struct	SimState
	SimState stores the state used by an fts simulation. More...

class	Simulator
	Field theoretic simulator (base class). More...

class	SimulatorFactory
	Factory for subclasses of Simulator. More...

class	Solvent
	Solver and descriptor for a solvent species. More...

class	StepLogger
	Periodically write snapshots to a trajectory file. More...

class	Sweep
	Solve a sequence of problems along a line in parameter space. More...

class	SweepFactory
	Default Factory for subclasses of Sweep. More...

class	SweepParameter
	Class for storing data about an individual sweep parameter. More...

class	System
	Main class for calculations that represent one system. More...

class	TrajectoryReader
	Trajectory file reader. More...

class	TrajectoryReaderFactory
	Factory for subclasses of TrajectoryReader. More...

class	TrajectoryWriter
	Periodically write snapshots to a trajectory file. More...

class	WaveList
	Class to calculate and store properties of wavevectors. More...

class	WFieldContainer
	A list of fields stored in both basis and r-grid format. More...

Functions
template<int D>
std::istream &	operator>> (std::istream &in, RampParameter< D > &param)
	Inserter for reading a RampParameter from an istream.

template<int D>
std::ostream &	operator<< (std::ostream &out, RampParameter< D > const &param)
	Extractor for writing a RampParameter to ostream.

template<int D>
void	run (int argc, char **argv)
	Function template for main pscf_pg program.

template<int D>
std::istream &	operator>> (std::istream &in, SweepParameter< D > &param)
	Inserter for reading a SweepParameter from an istream.

template<int D>
std::ostream &	operator<< (std::ostream &out, SweepParameter< D > const &param)
	Extractor for writing a SweepParameter to ostream.

void	realMulVConjVV (DeviceArray< cudaReal > &a, DeviceArray< cudaComplex > const &b, DeviceArray< cudaComplex > const &c, DeviceArray< cudaReal > const &d)
	Element-wise calculation of a = real(b * conj(c) * d), kernel wrapper.

void	richardsonEx (DeviceArray< cudaReal > &qNew, DeviceArray< cudaReal > const &qr, DeviceArray< cudaReal > const &qr2, DeviceArray< cudaReal > const &expW2)
	Performs qNew = (4 * (qr2 * expW2) - qr) / 3 elementwise, kernel wrapper.

void	addEqMulVVc (DeviceArray< cudaReal > &a, DeviceArray< cudaReal > const &b, DeviceArray< cudaReal > const &c, cudaReal const d)
	Performs a[i] += b[i] * c[i] * d, kernel wrapper.

Detailed Description

SCFT and PS-FTS with real periodic fields (GPU)

Function Documentation

◆ operator>>() [1/2]

template<int D>

std::istream & Pscf::Rpg::operator>>	(	std::istream &	in,
		RampParameter< D > &	param )

Inserter for reading a RampParameter from an istream.

Parameters

in	input stream
param	RampParameter<D> object to read

Definition at line 263 of file rpg/fts/ramp/RampParameter.tpp.

◆ operator<<() [1/2]

template<int D>

std::ostream & Pscf::Rpg::operator<<	(	std::ostream &	out,
		RampParameter< D > const &	param )

Extractor for writing a RampParameter to ostream.

Parameters

out	output stream
param	RampParameter<D> object to write

Definition at line 286 of file rpg/fts/ramp/RampParameter.tpp.

References Pscf::Rpg::RampParameter< D >::id(), and Pscf::Rpg::RampParameter< D >::writeParamType().

◆ operator>>() [2/2]

template<int D>

std::istream & Pscf::Rpg::operator>>	(	std::istream &	in,
		SweepParameter< D > &	param )

Inserter for reading a SweepParameter from an istream.

Parameters

in	input stream
param	SweepParameter<D> object to read

Definition at line 277 of file rpg/scft/sweep/SweepParameter.tpp.

◆ operator<<() [2/2]

template<int D>

std::ostream & Pscf::Rpg::operator<<	(	std::ostream &	out,
		SweepParameter< D > const &	param )

Extractor for writing a SweepParameter to ostream.

Parameters

out	output stream
param	SweepParameter<D> object to write

Definition at line 299 of file rpg/scft/sweep/SweepParameter.tpp.

References Pscf::Rpg::SweepParameter< D >::id(), and Pscf::Rpg::SweepParameter< D >::writeParamType().

◆ realMulVConjVV()

void Pscf::Rpg::realMulVConjVV	(	DeviceArray< cudaReal > &	a,
		DeviceArray< cudaComplex > const &	b,
		DeviceArray< cudaComplex > const &	c,
		DeviceArray< cudaReal > const &	d )

Element-wise calculation of a = real(b * conj(c) * d), kernel wrapper.

Parameters

a	output array (real)
b	input array 1 (complex)
c	input array 2 (complex)
d	input array 3 (real)

Definition at line 87 of file rpg/solvers/Block.tpp.

References Pscf::DeviceArray< Data >::capacity(), Pscf::DeviceArray< Data >::cArray(), Pscf::ThreadArray::setThreadsLogical(), and UTIL_CHECK.

Referenced by Pscf::Rpg::Block< D >::computeStress().

◆ richardsonEx()

void Pscf::Rpg::richardsonEx	(	DeviceArray< cudaReal > &	qNew,
		DeviceArray< cudaReal > const &	qr,
		DeviceArray< cudaReal > const &	qr2,
		DeviceArray< cudaReal > const &	expW2 )

Performs qNew = (4 * (qr2 * expW2) - qr) / 3 elementwise, kernel wrapper.

Parameters

qNew	output array (a propagator slice)
qr	input array 1 (a propagator slice)
qr2	input array 2 (a propagator slice)
expW2	input array 3 (exp(-W[i]*ds/4) array)

Definition at line 109 of file rpg/solvers/Block.tpp.

References Pscf::DeviceArray< Data >::capacity(), Pscf::DeviceArray< Data >::cArray(), Pscf::ThreadArray::setThreadsLogical(), and UTIL_CHECK.

Referenced by Pscf::Rpg::Block< D >::step().