#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 |
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Processor ID for asynchronous calculation |
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Coarse grid center. |
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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. |
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Coarse grid centering method |
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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. |
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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. |
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Coarse grid side lengths |
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Charge discretization method |
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Charge source (Charge, Multipole, Induced Dipole, NL Induced |
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Centering method |
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Grid dimensions |
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Fine grid center. |
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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. |
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Fine grid centering method |
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Fine grid side lengths |
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Grid side lengths. |
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Grid spacings |
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Solver Method |
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Levels in multigrid hierarchy
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Linearity Type Method to be used |
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Overlap fraction between procs |
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Has this structure been filled? (0 = no, 1 = yes) |
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This gives the center of the disjoint partitions |
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This gives the lengths of the disjoint partitions |
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Tells whether the boundary points are ours (1) or not (0) |
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Grid of processors to be used in calculation |
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Rank of this processor |
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Total number of processors |
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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Flag,
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What type of MG calculation? |
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Enable use of lpbe/aqua |
1.3.4