sVpmgp Struct Reference
[Vpmgp class]

Contains public data members for Vpmgp class/module. More...

#include <vpmgp.h>

Data Fields

int nx
int ny
int nz
int nlev
double hx
double hy
double hzed
int nonlin
int nxc
int nyc
int nzc
int nf
int nc
int narrc
int n_rpc
int n_iz
int n_ipc
int nrwk
int niwk
int narr
int ipkey
double xcent
double ycent
double zcent
double errtol
int itmax
int istop
int iinfo
Vbcfl bcfl
int key
int iperf
int meth
int mgkey
int nu1
int nu2
int mgsmoo
int mgprol
int mgcoar
int mgsolv
int mgdisc
double omegal
double omegan
int irite
int ipcon
double xlen
double ylen
double zlen
double xmin
double ymin
double zmin
double xmax
double ymax
double zmax

Detailed Description

Contains public data members for Vpmgp class/module.

Author:
Nathan Baker
Bug:
Value ipcon does not currently allow for preconditioning in PMG

Field Documentation

Vbcfl sVpmgp::bcfl

Boundary condition method [default = BCFL_SDH]

Referenced by bcCalc(), fillcoChargeSpline1(), fillcoChargeSpline2(), fillcoCoefMolDielNoSmooth(), fillcoCoefMolIon(), fillcoCoefSpline(), fillcoCoefSpline3(), fillcoCoefSpline4(), qfForceSpline1(), qfForceSpline2(), Vpmg_ctor2(), Vpmg_dbForce(), Vpmg_fillco(), Vpmg_ibForce(), Vpmg_qfAtomEnergy(), and Vpmg_qfEnergyPoint().

double sVpmgp::errtol

Desired error tolerance [default = 1e-9]

Referenced by Vpmg_ctor2().

double sVpmgp::hx

Grid x spacings [no default]

Referenced by extEnergy(), fillcoChargeMap(), fillcoChargeSpline1(), fillcoChargeSpline2(), fillcoCoefMap(), fillcoCoefMolDielNoSmooth(), fillcoCoefMolIon(), fillcoCoefSpline(), fillcoCoefSpline3(), fillcoCoefSpline4(), fillcoPermanentMultipole(), focusFillBound(), qfForceSpline1(), qfForceSpline2(), qfForceSpline4(), Vpmg_dbForce(), Vpmg_dielEnergy(), Vpmg_dielGradNorm(), Vpmg_fillArray(), Vpmg_fillco(), Vpmg_ibForce(), Vpmg_polarizEnergy(), Vpmg_qfAtomEnergy(), Vpmg_qfEnergyPoint(), Vpmg_qfEnergyVolume(), Vpmg_qmEnergySMPBE(), Vpmg_setPart(), Vpmg_solveLaplace(), writedataMG(), and zlapSolve().

double sVpmgp::hy

Grid y spacings [no default]

Referenced by extEnergy(), fillcoChargeMap(), fillcoChargeSpline1(), fillcoChargeSpline2(), fillcoCoefMap(), fillcoCoefMolDielNoSmooth(), fillcoCoefMolIon(), fillcoCoefSpline(), fillcoCoefSpline3(), fillcoCoefSpline4(), fillcoPermanentMultipole(), focusFillBound(), qfForceSpline1(), qfForceSpline2(), qfForceSpline4(), Vpmg_dbForce(), Vpmg_dielEnergy(), Vpmg_dielGradNorm(), Vpmg_fillArray(), Vpmg_fillco(), Vpmg_ibForce(), Vpmg_polarizEnergy(), Vpmg_qfAtomEnergy(), Vpmg_qfEnergyPoint(), Vpmg_qfEnergyVolume(), Vpmg_qmEnergySMPBE(), Vpmg_setPart(), Vpmg_solveLaplace(), writedataMG(), and zlapSolve().

double sVpmgp::hzed

Grid z spacings [no default]

Referenced by extEnergy(), fillcoChargeMap(), fillcoChargeSpline1(), fillcoChargeSpline2(), fillcoCoefMap(), fillcoCoefMolDielNoSmooth(), fillcoCoefMolIon(), fillcoCoefSpline(), fillcoCoefSpline3(), fillcoCoefSpline4(), fillcoPermanentMultipole(), focusFillBound(), qfForceSpline1(), qfForceSpline2(), qfForceSpline4(), Vpmg_dbForce(), Vpmg_dielEnergy(), Vpmg_dielGradNorm(), Vpmg_fillArray(), Vpmg_fillco(), Vpmg_ibForce(), Vpmg_polarizEnergy(), Vpmg_qfAtomEnergy(), Vpmg_qfEnergyPoint(), Vpmg_qfEnergyVolume(), Vpmg_qmEnergySMPBE(), Vpmg_setPart(), Vpmg_solveLaplace(), writedataMG(), and zlapSolve().

int sVpmgp::iinfo

Runtime status messages [default = 1]

  • 0: none
  • 1: some
  • 2: lots
  • 3: more

Referenced by Vpmg_ctor2().

int sVpmgp::ipcon

Preconditioning method [default = 3]

  • 0: diagonal
  • 1: ICCG
  • 2: ICCGDW
  • 3: MICCGDW
  • 4: none

Referenced by Vpmg_ctor2().

int sVpmgp::iperf

Analysis of the operator [default = 0]

  • 0: no
  • 1: condition number
  • 2: spectral radius
  • 3: cond. number & spectral radius

Referenced by Vpmg_ctor2().

int sVpmgp::ipkey

Toggles nonlinearity (set by nonlin)

  • -2: Size-Modified PBE
  • -1: Linearized PBE
  • 0: Nonlinear PBE with capped sinh term [default]
  • >1: Polynomial approximation to sinh, note that ipkey must be odd

Referenced by Vpmg_ctor2().

int sVpmgp::irite

FORTRAN output unit [default = 8]

Referenced by Vpmg_ctor2().

int sVpmgp::istop

Stopping criterion [default = 1]

  • 0: residual
  • 1: relative residual
  • 2: diff
  • 3: errc
  • 4: errd
  • 5: aerrd

Referenced by Vpmg_ctor2().

int sVpmgp::itmax

Maximum number of iters [default = 100]

Referenced by Vpmg_ctor2().

int sVpmgp::key

Print solution to file [default = 0]

  • 0: no
  • 1: yes

Referenced by Vpmg_solve().

int sVpmgp::meth

Solution method [default = 2]

  • 0: conjugate gradient multigrid
  • 1: newton
  • 2: multigrid
  • 3: conjugate gradient
  • 4: sucessive overrelaxation
  • 5: red-black gauss-seidel
  • 6: weighted jacobi
  • 7: richardson
  • 8: conjugate gradient multigrid aqua
  • 9: newton aqua

Referenced by Vpmg_ctor2(), and Vpmg_solve().

int sVpmgp::mgcoar

Coarsening method [default = 2]

  • 0: standard
  • 1: harmonic
  • 2: galerkin

Referenced by Vpmg_ctor2().

int sVpmgp::mgdisc

Discretization method [default = 0]

  • 0: finite volume
  • 1: finite element

Referenced by Vpmg_ctor2().

int sVpmgp::mgkey

Multigrid method [default = 0]

  • 0: variable v-cycle
  • 1: nested iteration

Referenced by Vpmg_ctor2().

int sVpmgp::mgprol

Prolongation method [default = 0]

  • 0: trilinear
  • 1: operator-based
  • 2: mod. operator-based

Referenced by Vpmg_ctor2().

int sVpmgp::mgsmoo

Smoothing method [default = 1]

  • 0: weighted jacobi
  • 1: gauss-seidel
  • 2: SOR
  • 3: richardson
  • 4: cghs

Referenced by Vpmg_ctor2().

int sVpmgp::mgsolv

Coarse equation solve method [default = 1]

  • 0: cghs
  • 1: banded linpack

Referenced by Vpmg_ctor2().

int sVpmgp::n_ipc

Integer info work array required storage

Referenced by Vpmg_ctor2().

int sVpmgp::n_iz

Integer storage parameter (index max)

Referenced by Vpmg_ctor2().

int sVpmgp::n_rpc

Real info work array required storage

Referenced by Vpmg_ctor2().

int sVpmgp::narr

Array work storage

Referenced by Vpmg_ctor2(), and Vpmg_dtor2().

int sVpmgp::narrc

Size of vector on coarse level

Referenced by Vpmg_ctor2().

int sVpmgp::nc

Number of coarse grid unknowns

Referenced by Vpmg_ctor2().

int sVpmgp::nf

Number of fine grid unknowns

Referenced by Vpmg_ctor2().

int sVpmgp::niwk

Integer work storage

Referenced by Vpmg_ctor2(), and Vpmg_dtor2().

int sVpmgp::nlev

Number of mesh levels [no default]

Referenced by Vpmg_ctor2().

int sVpmgp::nonlin

Problem type [no default]

  • 0: linear
  • 1: nonlinear
  • 2: linear then nonlinear

Referenced by Vpmg_ctor2(), Vpmg_energy(), Vpmg_ibForce(), and Vpmg_qmEnergySMPBE().

int sVpmgp::nrwk

Real work storage

Referenced by Vpmg_ctor2(), and Vpmg_dtor2().

int sVpmgp::nu1

Number of pre-smoothings [default = 2]

Referenced by Vpmg_ctor2().

int sVpmgp::nu2

Number of post-smoothings [default = 2]

Referenced by Vpmg_ctor2().

int sVpmgp::nx

Grid x dimensions [no default]

Referenced by bcCalc(), extEnergy(), fillcoChargeMap(), fillcoChargeSpline1(), fillcoChargeSpline2(), fillcoCoefMap(), fillcoCoefMolDielNoSmooth(), fillcoCoefMolDielSmooth(), fillcoCoefMolIon(), fillcoCoefSpline(), fillcoCoefSpline3(), fillcoCoefSpline4(), fillcoPermanentMultipole(), focusFillBound(), qfForceSpline1(), qfForceSpline2(), qfForceSpline4(), solveMG(), Vpmg_ctor2(), Vpmg_dbForce(), Vpmg_dielEnergy(), Vpmg_dielGradNorm(), Vpmg_dtor2(), Vpmg_fillArray(), Vpmg_fillco(), Vpmg_ibForce(), Vpmg_polarizEnergy(), Vpmg_printColComp(), Vpmg_qfAtomEnergy(), Vpmg_qfEnergyPoint(), Vpmg_qfEnergyVolume(), Vpmg_qmEnergySMPBE(), Vpmg_setPart(), Vpmg_solve(), Vpmg_solveLaplace(), Vpmg_unsetPart(), writedataMG(), and zlapSolve().

int sVpmgp::nxc

Coarse level grid x dimensions

Referenced by Vpmg_ctor2().

int sVpmgp::ny

Grid y dimensions [no default]

Referenced by bcCalc(), extEnergy(), fillcoChargeMap(), fillcoChargeSpline1(), fillcoChargeSpline2(), fillcoCoefMap(), fillcoCoefMolDielNoSmooth(), fillcoCoefMolDielSmooth(), fillcoCoefMolIon(), fillcoCoefSpline(), fillcoCoefSpline3(), fillcoCoefSpline4(), fillcoPermanentMultipole(), focusFillBound(), qfForceSpline1(), qfForceSpline2(), qfForceSpline4(), solveMG(), Vpmg_ctor2(), Vpmg_dbForce(), Vpmg_dielEnergy(), Vpmg_dielGradNorm(), Vpmg_dtor2(), Vpmg_fillArray(), Vpmg_fillco(), Vpmg_ibForce(), Vpmg_polarizEnergy(), Vpmg_printColComp(), Vpmg_qfAtomEnergy(), Vpmg_qfEnergyPoint(), Vpmg_qfEnergyVolume(), Vpmg_qmEnergySMPBE(), Vpmg_setPart(), Vpmg_solve(), Vpmg_solveLaplace(), Vpmg_unsetPart(), writedataMG(), and zlapSolve().

int sVpmgp::nyc

Coarse level grid y dimensions

Referenced by Vpmg_ctor2().

int sVpmgp::nz

Grid z dimensions [no default]

Referenced by bcCalc(), extEnergy(), fillcoChargeMap(), fillcoChargeSpline1(), fillcoChargeSpline2(), fillcoCoefMap(), fillcoCoefMolDielNoSmooth(), fillcoCoefMolDielSmooth(), fillcoCoefMolIon(), fillcoCoefSpline(), fillcoCoefSpline3(), fillcoCoefSpline4(), fillcoPermanentMultipole(), focusFillBound(), qfForceSpline1(), qfForceSpline2(), qfForceSpline4(), solveMG(), Vpmg_ctor2(), Vpmg_dbForce(), Vpmg_dielEnergy(), Vpmg_dielGradNorm(), Vpmg_dtor2(), Vpmg_fillArray(), Vpmg_fillco(), Vpmg_ibForce(), Vpmg_polarizEnergy(), Vpmg_printColComp(), Vpmg_qfAtomEnergy(), Vpmg_qfEnergyPoint(), Vpmg_qfEnergyVolume(), Vpmg_qmEnergySMPBE(), Vpmg_setPart(), Vpmg_solve(), Vpmg_solveLaplace(), Vpmg_unsetPart(), writedataMG(), and zlapSolve().

int sVpmgp::nzc

Coarse level grid z dimensions

Referenced by Vpmg_ctor2().

double sVpmgp::omegal

Linear relax parameter [default = 8e-1]

Referenced by Vpmg_ctor2().

double sVpmgp::omegan

Nonlin relax parameter [default = 9e-1]

Referenced by Vpmg_ctor2().

double sVpmgp::xcent

Grid x center [0]

Referenced by extEnergy(), fillcoChargeSpline1(), fillcoChargeSpline2(), fillcoCoefMolDielNoSmooth(), fillcoCoefMolIon(), fillcoCoefSpline(), fillcoCoefSpline3(), fillcoCoefSpline4(), fillcoPermanentMultipole(), focusFillBound(), Vpmg_fillco(), Vpmg_setPart(), and writedataMG().

double sVpmgp::xlen

Domain x length

Referenced by fillcoChargeSpline1(), fillcoChargeSpline2(), fillcoCoefMolDielNoSmooth(), fillcoCoefMolIon(), fillcoCoefSpline(), fillcoCoefSpline3(), fillcoCoefSpline4(), fillcoPermanentMultipole(), qfForceSpline2(), qfForceSpline4(), Vpmg_dbForce(), Vpmg_fillco(), Vpmg_ibForce(), and zlapSolve().

double sVpmgp::xmax

Domain upper x corner

Referenced by qfForceSpline1(), qfForceSpline2(), qfForceSpline4(), Vpmg_dbForce(), Vpmg_fillco(), Vpmg_ibForce(), and Vpmg_qfEnergyPoint().

double sVpmgp::xmin

Domain lower x corner

Referenced by qfForceSpline1(), qfForceSpline2(), qfForceSpline4(), Vpmg_dbForce(), Vpmg_fillArray(), Vpmg_fillco(), Vpmg_ibForce(), Vpmg_polarizEnergy(), and Vpmg_qfEnergyPoint().

double sVpmgp::ycent

Grid y center [0]

Referenced by extEnergy(), fillcoChargeSpline1(), fillcoChargeSpline2(), fillcoCoefMolDielNoSmooth(), fillcoCoefMolIon(), fillcoCoefSpline(), fillcoCoefSpline3(), fillcoCoefSpline4(), fillcoPermanentMultipole(), focusFillBound(), Vpmg_fillco(), Vpmg_setPart(), and writedataMG().

double sVpmgp::ylen

Domain y length

Referenced by fillcoChargeSpline1(), fillcoChargeSpline2(), fillcoCoefMolDielNoSmooth(), fillcoCoefMolIon(), fillcoCoefSpline(), fillcoCoefSpline3(), fillcoCoefSpline4(), fillcoPermanentMultipole(), qfForceSpline2(), qfForceSpline4(), Vpmg_dbForce(), Vpmg_fillco(), Vpmg_ibForce(), and zlapSolve().

double sVpmgp::ymax

Domain upper y corner

Referenced by qfForceSpline1(), qfForceSpline2(), qfForceSpline4(), Vpmg_dbForce(), Vpmg_fillco(), Vpmg_ibForce(), and Vpmg_qfEnergyPoint().

double sVpmgp::ymin

Domain lower y corner

Referenced by qfForceSpline1(), qfForceSpline2(), qfForceSpline4(), Vpmg_dbForce(), Vpmg_fillArray(), Vpmg_fillco(), Vpmg_ibForce(), Vpmg_polarizEnergy(), and Vpmg_qfEnergyPoint().

double sVpmgp::zcent

Grid z center [0]

Referenced by extEnergy(), fillcoChargeSpline1(), fillcoChargeSpline2(), fillcoCoefMolDielNoSmooth(), fillcoCoefMolIon(), fillcoCoefSpline(), fillcoCoefSpline3(), fillcoCoefSpline4(), fillcoPermanentMultipole(), focusFillBound(), Vpmg_fillco(), Vpmg_setPart(), and writedataMG().

double sVpmgp::zlen

Domain z length

Referenced by fillcoChargeSpline1(), fillcoChargeSpline2(), fillcoCoefMolDielNoSmooth(), fillcoCoefMolIon(), fillcoCoefSpline(), fillcoCoefSpline3(), fillcoCoefSpline4(), fillcoPermanentMultipole(), qfForceSpline2(), qfForceSpline4(), Vpmg_dbForce(), Vpmg_fillco(), Vpmg_ibForce(), and zlapSolve().

double sVpmgp::zmax

Domain upper z corner

Referenced by qfForceSpline1(), qfForceSpline2(), qfForceSpline4(), Vpmg_dbForce(), Vpmg_fillco(), Vpmg_ibForce(), and Vpmg_qfEnergyPoint().

double sVpmgp::zmin

Domain lower z corner

Referenced by qfForceSpline1(), qfForceSpline2(), qfForceSpline4(), Vpmg_dbForce(), Vpmg_fillArray(), Vpmg_fillco(), Vpmg_ibForce(), and Vpmg_qfEnergyPoint().

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