sNOsh_calc Struct Reference
[NOsh class]

Calculation class for use when parsing fixed format input files. More...

#include <nosh.h>

Collaboration diagram for sNOsh_calc:

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Data Fields
MGparm *	mgparm
FEMparm *	femparm
PBEparm *	pbeparm
APOLparm *	apolparm
NOsh_CalcType	calctype

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Detailed Description

Calculation class for use when parsing fixed format input files.

Author:

Nathan Baker

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Field Documentation

APOLparm* sNOsh_calc::apolparm

Non-polar parameters

Referenced by main(), NOsh_calc_copy(), NOsh_calc_ctor(), NOsh_calc_dtor(), printApolEnergy(), and printApolForce().

NOsh_CalcType sNOsh_calc::calctype

Calculation type

Referenced by main(), NOsh_calc_copy(), NOsh_calc_ctor(), NOsh_calc_dtor(), NOsh_setupApolCalc(), and NOsh_setupElecCalc().

FEMparm* sNOsh_calc::femparm

Finite element parameters

Referenced by energyFE(), main(), NOsh_calc_copy(), NOsh_calc_ctor(), and NOsh_calc_dtor().

MGparm* sNOsh_calc::mgparm

Multigrid parameters

Referenced by energyMG(), main(), NOsh_calc_copy(), NOsh_calc_ctor(), NOsh_calc_dtor(), NOsh_setupElecCalc(), writedataFlat(), and writedataXML().

PBEparm* sNOsh_calc::pbeparm

Generic PBE parameters

Referenced by energyFE(), energyMG(), main(), NOsh_calc_copy(), NOsh_calc_ctor(), NOsh_calc_dtor(), NOsh_setupElecCalc(), printElecEnergy(), printElecForce(), printEnergy(), printForce(), returnEnergy(), writedataFlat(), and writedataXML().

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

• nosh.h