#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 |
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 |
| int sVpmgp::ipcon |
Preconditioning method [default = 3]
Referenced by Vpmg_ctor2().
| int sVpmgp::iperf |
Analysis of the operator [default = 0]
Referenced by Vpmg_ctor2().
| int sVpmgp::ipkey |
Toggles nonlinearity (set by nonlin)
Referenced by Vpmg_ctor2().
| int sVpmgp::irite |
FORTRAN output unit [default = 8]
Referenced by Vpmg_ctor2().
| int sVpmgp::istop |
Stopping criterion [default = 1]
Referenced by Vpmg_ctor2().
| int sVpmgp::itmax |
Maximum number of iters [default = 100]
Referenced by Vpmg_ctor2().
| int sVpmgp::key |
| int sVpmgp::meth |
Solution method [default = 2]
Referenced by Vpmg_ctor2(), and Vpmg_solve().
| int sVpmgp::mgcoar |
| int sVpmgp::mgdisc |
| int sVpmgp::mgkey |
| int sVpmgp::mgprol |
Prolongation method [default = 0]
Referenced by Vpmg_ctor2().
| int sVpmgp::mgsmoo |
Smoothing method [default = 1]
Referenced by Vpmg_ctor2().
| int sVpmgp::mgsolv |
| 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]
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().
1.5.7.1