Parameter structure for MG-specific variables from input files. More...
#include <mgparm.h>
Data Fields | |
| MGparm_CalcType | type |
| int | parsed |
| int | dime [3] |
| int | setdime |
| Vchrg_Meth | chgm |
| int | setchgm |
| Vchrg_Src | chgs |
| int | nlev |
| int | setnlev |
| double | grid [3] |
| int | setgrid |
| double | glen [3] |
| int | setglen |
| MGparm_CentMeth | cmeth |
| double | center [3] |
| int | centmol |
| int | setgcent |
| double | cglen [3] |
| int | setcglen |
| double | fglen [3] |
| int | setfglen |
| MGparm_CentMeth | ccmeth |
| double | ccenter [3] |
| int | ccentmol |
| int | setcgcent |
| MGparm_CentMeth | fcmeth |
| double | fcenter [3] |
| int | fcentmol |
| int | setfgcent |
| double | partDisjCenter [3] |
| double | partDisjLength [3] |
| int | partDisjOwnSide [6] |
| int | pdime [3] |
| int | setpdime |
| int | proc_rank |
| int | setrank |
| int | proc_size |
| int | setsize |
| double | ofrac |
| int | setofrac |
| int | async |
| int | setasync |
| int | nonlintype |
| int | setnonlintype |
| int | method |
| int | setmethod |
| int | useAqua |
| int | setUseAqua |
Parameter structure for MG-specific variables from input files.
| int sMGparm::async |
Processor ID for asynchronous calculation
Referenced by MGparm_copy().
| double sMGparm::ccenter[3] |
Coarse grid center.
Referenced by MGparm_copy(), and NOsh_setupElecCalc().
Particular molecule on which we want to center the grid. This should be the appropriate index in an array of molecules, not the positive definite integer specified by the user.
Referenced by MGparm_copy(), and NOsh_setupElecCalc().
Coarse grid centering method
Referenced by MGparm_copy(), and NOsh_setupElecCalc().
| double sMGparm::center[3] |
Grid center. If ispart = 0, then this is only meaningful if cmeth = 0. However, if ispart = 1 and cmeth = MCM_PNT, then this is the center of the non-disjoint (overlapping) partition. If ispart = 1 and cmeth = MCM_MOL, then this is the vector that must be added to the center of the molecule to give the center of the non-disjoint partition.
Referenced by initMG(), MGparm_copy(), MGparm_getCenterX(), MGparm_getCenterY(), MGparm_getCenterZ(), MGparm_setCenterX(), MGparm_setCenterY(), MGparm_setCenterZ(), NOsh_setupElecCalc(), setPartMG(), and Vpmg_ctor2().
| int sMGparm::centmol |
Particular molecule on which we want to center the grid. This should be the appropriate index in an array of molecules, not the positive definite integer specified by the user.
Referenced by MGparm_copy(), and NOsh_setupElecCalc().
| double sMGparm::cglen[3] |
Coarse grid side lengths
Referenced by MGparm_copy().
Charge discretization method
Referenced by forceMG(), initMG(), MGparm_copy(), and printMGPARM().
Charge source (Charge, Multipole, Induced Dipole, NL Induced
Referenced by MGparm_copy(), MGparm_ctor2(), and Vpmg_ctor2().
Centering method
Referenced by MGparm_copy(), and NOsh_setupElecCalc().
| int sMGparm::dime[3] |
Grid dimensions
Referenced by MGparm_check(), MGparm_copy(), MGparm_ctor2(), MGparm_getNx(), MGparm_getNy(), MGparm_getNz(), printMGPARM(), writedataFlat(), and writedataXML().
| double sMGparm::fcenter[3] |
Fine grid center.
Referenced by MGparm_copy(), and NOsh_setupElecCalc().
Particular molecule on which we want to center the grid. This should be the appropriate index in an array of molecules, not the positive definite integer specified by the user.
Referenced by MGparm_copy(), and NOsh_setupElecCalc().
Fine grid centering method
Referenced by MGparm_copy(), and NOsh_setupElecCalc().
| double sMGparm::fglen[3] |
Fine grid side lengths
Referenced by MGparm_copy().
| double sMGparm::glen[3] |
Grid side lengths.
Referenced by MGparm_copy(), printMGPARM(), setPartMG(), Vpmg_ctor2(), writedataFlat(), and writedataXML().
| double sMGparm::grid[3] |
Grid spacings
Referenced by MGparm_copy(), MGparm_getHx(), MGparm_getHy(), MGparm_getHz(), printMGPARM(), writedataFlat(), and writedataXML().
| int sMGparm::method |
Solver Method
Referenced by initMG(), and MGparm_copy().
| int sMGparm::nlev |
Levels in multigrid hierarchy
Referenced by MGparm_check(), MGparm_copy(), MGparm_ctor2(), and printMGPARM().
Linearity Type Method to be used
Referenced by initMG(), and MGparm_copy().
| double sMGparm::ofrac |
Overlap fraction between procs
Referenced by MGparm_copy(), and printMGPARM().
| int sMGparm::parsed |
Has this structure been filled? (0 = no, 1 = yes)
Referenced by MGparm_check(), MGparm_copy(), and MGparm_ctor2().
| double sMGparm::partDisjCenter[3] |
This gives the center of the disjoint partitions
Referenced by MGparm_copy(), setPartMG(), and Vpmg_ctor2().
| double sMGparm::partDisjLength[3] |
This gives the lengths of the disjoint partitions
Referenced by MGparm_copy(), setPartMG(), and Vpmg_ctor2().
| int sMGparm::partDisjOwnSide[6] |
Tells whether the boundary points are ours (1) or not (0)
Referenced by MGparm_copy(), MGparm_ctor2(), setPartMG(), and Vpmg_ctor2().
| int sMGparm::pdime[3] |
Grid of processors to be used in calculation
Referenced by MGparm_copy(), MGparm_ctor2(), and printMGPARM().
Rank of this processor
Referenced by MGparm_copy().
Total number of processors
Referenced by MGparm_copy().
| int sMGparm::setchgm |
| int sMGparm::setdime |
| int sMGparm::setglen |
| int sMGparm::setgrid |
Flag,
| int sMGparm::setnlev |
| int sMGparm::setrank |
| int sMGparm::setsize |
What type of MG calculation?
Referenced by main(), MGparm_check(), MGparm_copy(), MGparm_ctor2(), printMGPARM(), setPartMG(), Vpmg_ctor2(), writedataFlat(), and writedataXML().
| int sMGparm::useAqua |
Enable use of lpbe/aqua
Referenced by initMG(), MGparm_check(), MGparm_copy(), MGparm_ctor2(), and Vpmg_ctor2().
1.6.2