JDFTx  1.7.0
NonlinearPCM Class Reference

Nonlinear solvation models: shared electrostatic part implementation. More...

#include <NonlinearPCM.h>

Inheritance diagram for NonlinearPCM:
PCM Minimizable< ScalarFieldTilde > FluidSolver

Public Member Functions

 NonlinearPCM (const Everything &e, const FluidSolverParams &params)
 See createFluidSolver()
bool prefersGummel () const
 Specify whether fluid prefers a gummel loop (true) or is minimized each time (false)
void loadState (const char *filename)
 Load state from file.
void saveState (const char *filename) const
 Save state to file.
void dumpDensities (const char *filenamePattern) const
void minimizeFluid ()
 Converge using nonlinear conjugate gradients.
void step (const ScalarFieldTilde &dir, double alpha)
 Move the state in parameter space along direction dir with scale alpha.
double compute (ScalarFieldTilde *grad, ScalarFieldTilde *Kgrad)
 Returns the objective function at the current state and store the gradient in grad and preconditioned gradient in Kgrad, if non-null.
bool report (int iter)
- Public Member Functions inherited from PCM
 PCM (const Everything &e, const FluidSolverParams &fsp)
void dumpDensities (const char *filenamePattern) const
 dump cavity shape functions
void dumpDebug (const char *filenamePattern) const
 generate fluidDebug text file with common info to all PCMs
- Public Member Functions inherited from FluidSolver
 FluidSolver (const Everything &e, const FluidSolverParams &fsp)
 Any non-electrostatic contributions to A_rhoExplicitTilde (removed from dumped d_fluid / d_tot) More...
double ionWidthMuCorrection () const
 correction to electron chemical potential due to finite ion width in fluid interaction
bool useGummel () const
void set (const ScalarFieldTilde &rhoExplicitTilde, const ScalarFieldTilde &nCavityTilde)
double get_Adiel_and_grad (ScalarFieldTilde *Adiel_rhoExplicitTilde=0, ScalarFieldTilde *Adiel_nCavityTilde=0, IonicGradient *extraForces=0, matrix3<> *Adiel_RRT=0) const
void getSusceptibility (const std::vector< complex > &omega, std::vector< SusceptibilityTerm > &susceptibility, ScalarFieldTildeArray &sTilde, bool elecOnly) const
 Get susceptibility for a list of specified (complex) frequencies.
virtual double bulkPotential ()
- Public Member Functions inherited from Minimizable< ScalarFieldTilde >
virtual void constrain (ScalarFieldTilde &)
 Constrain search directions to the space of free directions for minimize.
virtual double sync (double x) const
 Override to synchronize scalars over MPI processes (if the same minimization is happening in sync over many processes)
virtual double safeStepSize (const ScalarFieldTilde &dir) const
 Override to return maximum safe step size along a given direction. Steps can be arbitrarily large by default.
double minimize (const MinimizeParams &params)
 Minimize this objective function with algorithm controlled by params and return the minimized value.
void fdTest (const MinimizeParams &params)

Public Attributes

ScalarFieldTilde phiTot
 State of the solver = total electrostatic potential.
- Public Attributes inherited from FluidSolver
const Everythinge
const GridInfogInfo
const FluidSolverParamsfsp
double epsBulk
double epsInf
 bulk dielectric constants of fluid
double k2factor
 prefactor to screening term (0 => no ionic screening)
std::vector< std::vector< vector3<> > > atpos
ScalarFieldTilde A_rhoNonES
 atomic positions per species in the relevant coordinate system (depending on embedding option)

Protected Member Functions

void set_internal (const ScalarFieldTilde &rhoExplicitTilde, const ScalarFieldTilde &nCavityTilde)
 Fluid-dependent implementation of set()
double get_Adiel_and_grad_internal (ScalarFieldTilde &Adiel_rhoExplicitTilde, ScalarFieldTilde &Adiel_nCavityTilde, IonicGradient *extraForces, matrix3<> *Adiel_RRT) const
 Fluid-dependent implementation of get_Adiel_and_grad()
- Protected Member Functions inherited from PCM
virtual void printDebug (FILE *fp) const
 over-ride to get extra PCM-specific output in fluidDebug text file
void updateCavity ()
 update shape function(s) from nCavity, and energies dependent upon shape alone
void propagateCavityGradients (const ScalarFieldArray &A_shape, ScalarField &A_nCavity, ScalarFieldTilde &A_rhoExplicitTilde, IonicGradient *forces, matrix3<> *Adiel_RRT) const
void accumExtraForces (IonicGradient *forces, const ScalarFieldTilde &A_nCavityTilde) const
 Accumulate extra fluid forces (vdw and full-core forces, when applicable)
ScalarFieldTilde getFullCore () const
 get full core correction for PCM variants that need them
- Protected Member Functions inherited from FluidSolver
virtual void getSusceptibility_internal (const std::vector< complex > &omega, std::vector< SusceptibilityTerm > &susceptibility, ScalarFieldArray &sArr, bool elecOnly) const
 Fluid-dependent implementation of getSusceptibility()

Additional Inherited Members

- Static Protected Member Functions inherited from PCM
static ScalarFieldTilde coulomb (const ScalarFieldTilde &rho)
static matrix3 coulombStress (const ScalarFieldTilde &X, const ScalarFieldTilde &Y)
- Protected Attributes inherited from PCM
EnergyComponents Adiel
 PCM energy components.
ScalarFieldTilde rhoExplicitTilde
 Charge density of explicit (electronic) system.
ScalarField nCavity
ScalarField tauCavity
ScalarField nCavityEx [2]
 Cavity determining electron density (or product for SaLSA, or KE density for SG14tauVW, and expanded electron densities for the SGA13 variant)
ScalarFieldArray shape
 Electrostatic cavity shape function. Second component, if any, is separate ionic cavity.
ScalarField shapeVdw
 Separate cavitation/dispersion shape function for the SGA13 variant.
std::vector< RadialFunctionGSf
 spherically-averaged structure factors for each solvent site
std::vector< int > atomicNumbers
 atomic number for each solvent site (for dispersion interactions)

Detailed Description

Nonlinear solvation models: shared electrostatic part implementation.

Member Function Documentation

◆ dumpDensities()

void NonlinearPCM::dumpDensities ( const char *  filenamePattern) const

Dump relevant fluid densities (eg. NO and NH) to file(s) the provided pattern will have a single s which may be substituted Fluid solver implementations may override to dump fluid densities, no dumping by default

Reimplemented from FluidSolver.

◆ report()

bool NonlinearPCM::report ( int  iter)

Override for optional processing/reporting after each/every few iterations It should return whether the state was modified

Reimplemented from Minimizable< ScalarFieldTilde >.

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