BraboBase::WidgetData Struct Reference

List of all members.

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Detailed Description

A struct for saving the contents of all BraboWidget widgets.

Private to the class BraboBase.

Definition at line 147 of file brabobase.h.

Public Attributes
unsigned int	SCFMethod
	ComboBoxSCFMethod SCF/UHF/MP2E.
unsigned int	SCFType
	ComboBoxSCFType MIA/DRCT/TWOE.
bool	useStartvector
	CheckBoxSTAR STAR.
QString	startvector
	LineEditSTAR F99=.
bool	preferStartvector
	CheckBoxSTAR2 F99=.
int	charge
	SpinBoxCHAR CHAR.
bool	useOneBasisset
	RadioButtonBAS{1|2} GBAS/ABAS.
unsigned int	basisset1
	ComboBoxBAS1 GBAS.
unsigned int	basissetAtom
	ComboBoxBAS2 ABAS.
unsigned int	basisset2
	ComboBoxBAS3 ABAS.
vector< unsigned int >	listAtoms
	ListViewBAS ABAS.
vector< unsigned int >	listBasissets
	ListViewBAS ABAS.
unsigned int	MP2Type
	RadioButtonMP2E{1|2|3} MP2E (0, 1, 2).
unsigned int	MP2ExcludeOcc
	SpinBoxMP2E1 MP2E.
unsigned int	MP2ExcludeVirt
	SpinBoxMP2E2 MP2E.
bool	MP2Density
	CheckBoxMP2D MP2D.
bool	useField
	CheckBoxFIEL FIEL.
QString	fieldX
	LineEditFIELx FIEL.
QString	fieldY
	LineEditFIELy FIEL.
QString	fieldZ
	LineEditFIELz FIEL.
bool	useSCRF
	CheckBoxSCRF SCRF.
QString	SCRFEpsilon
	LineEditSCRF1 SCRF.
QString	SCRFRadius
	LineEditSCRF2 SCRF.
bool	useSymmetry
	CheckBoxSYMM SYMM.
bool	useSymmAuto
	RadioButtonSYMM{1|2} SYMM.
bool	useSymmX
	CheckBoxSYMMx SYMM.
bool	useSymmY
	CheckBoxSYMMy SYMM.
bool	useSymmZ
	CheckBoxSYMMz SYMM.
bool	useSymmXY
	CheckBoxSYMMxy SYMM.
bool	useSymmYZ
	CheckBoxSYMMyz SYMM.
bool	useSymmXZ
	CheckBoxSYMMxz SYMM.
bool	useSymmXYZ
	CheckBoxSYMMxyz SYMM.
QString	valueIpol
	LineEditIPOL IPOL.
bool	useSkpc
	CheckBoxSKPC SKPC.
bool	printGeop
	CheckBoxGEOP GEOP.
bool	printWF
	CheckBoxPRWF PRWF.
bool	printDM
	CheckBoxPRDM PRDM.
bool	useDST
	CheckBoxDST DS=T.
bool	useACD
	CheckBoxACD AC=D.
bool	saveF11
	CheckBoxF11 F11=.
bool	useFato
	CheckBoxFATO FATO.
unsigned int	numFato
	SpinBoxFATO FATO.
bool	useMIAForce
	CheckBoxMIAForc MIA.
bool	useMulliken
	CheckBoxMULL1 MULL.
bool	MullikenNoOverlap
	CheckBoxMULL2 MULL.
bool	MullikenEachIter
	CheckBoxMULL3 MUL1.
bool	useStock
	CheckBoxSTOCK stock.
unsigned int	stockType
	RadioButtonStockDENS{1|2|3|4|5} stock HOMO/LUMO/TRDE/UHF.
bool	stockTotalDensity
	ComboBoxStockMOLD stock MOLD.
unsigned int	stockTransition1
	SpinBoxStockTRDE1 stock TRDE.
unsigned int	stockTransition2
	SpinBoxStockTRDE2 stock TRDE.
bool	useStockElmo
	CheckBoxStockELMO stock ELMO.
bool	useStockEpar
	CheckBoxStockEPAR stock EPAR.
bool	useBoys
	CheckBoxLOCA LOCA.
unsigned int	numBoysIter
	SpinBoxLOCA LOCA.
QString	BoysThreshold
	LineEditLOCA LOCA.
QString	listNucl
	LineEditNUCL NUCL.
bool	useElmo
	CheckBoxELMO ELMO.
bool	useExit
	CheckBoxEXIT EXIT.
bool	useJab
	CheckBoxJAB JAB.
int	numIter
	SpinBoxITER ITER.
bool	useJacobi
	CheckBoxJACO JACO.
bool	useDIIS
	CheckBoxDIIS DIIS.
QString	DIISThre
	LineEditDIIS DIIS.
int	numDIISCoeff
	SpinBoxDIIS DIIS.
QString	valueLvsh
	LineEditLVSH LVSH.
bool	useDlvs
	CheckBoxDLVS DLVS.
QString	thresholdINTEa
	LineEditThreINTEa THRE.
QString	thresholdINTEb
	LineEditThreINTEb THRE.
QString	thresholdMIAa
	LineEditThreSCF1a THRE.
QString	thresholdMIAb
	LineEditThreSCf1b THRE.
QString	thresholdSCFa
	LineEditThreSCF2a THRE.
QString	thresholdSCFb
	LineEditThreSCF2b THRE.
QString	thresholdOverlapa
	LineEditSthrSCFa STHR.
QString	thresholdOverlapb
	LineEditSthrSCFb STHR.
bool	useVarThreMIA
	CheckBoxVthrSCF VTHR.
bool	usePVM
	CheckBoxPVM PVM.
QStringList	PVMExcludeHosts
	ListBoxNOTH1 NOTH.
unsigned int	PVMNumShells
	SpinBoxNCST NCST.
unsigned int	PVMNumTasks
	SpinBoxNTAS NTAS.
bool	notOnMaster
	CheckBoxNOSE NOSE.
int	valueNice
	SpinBoxNICE NICE.
bool	usePacked
	CheckBoxPACK PACK.
bool	printDebugPVM
	CheckBoxDebugPVM PRIN.
bool	printDebugFORC
	CheckBoxDebugFORC PRIN.
bool	goonINTE
	CheckBoxGoonINTE GOON.
bool	goonSCF
	CheckBoxGoonSCF GOON.
bool	printIntegrals
	CheckBoxIntINTE PRIN.
bool	printShells
	CheckBoxShellsINTE LONG.
unsigned int	levelPrintSCF
	CheckBoxPrintSCF{1|2|3} PRIN.
unsigned int	numVirtual
	SpinBoxPrintSCFNumVirtual PRIN.
unsigned int	numLinesExtraMain
	TableMain{1|2} Each table element is saved.
unsigned int	numLinesExtraPVM
	TablePVM{1|2} by its column (hPos), row.
unsigned int	numLinesExtraINTE
	TableINTE{1|2} (vPos) and contents.
unsigned int	numLinesExtraSCF
	TableSCF{1|2} The total number of lines.
unsigned int	numLinesExtraFORC
	TableFORC{1|2} of the table is also saved.
vector< unsigned int >	hPosExtraMain
	TableMain{1|2}.
vector< unsigned int >	hPosExtraPVM
	TablePVM{1|2}.
vector< unsigned int >	hPosExtraINTE
	TableINTE{1|2}.
vector< unsigned int >	hPosExtraSCF
	TableSCF{1|2}.
vector< unsigned int >	hPosExtraFORC
	TableFORC{1|2}.
vector< unsigned int >	vPosExtraMain
	TableMain{1|2}.
vector< unsigned int >	vPosExtraPVM
	TablePVM{1|2}.
vector< unsigned int >	vPosExtraINTE
	TableINTE{1|2}.
vector< unsigned int >	vPosExtraSCF
	TableSCF{1|2}.
vector< unsigned int >	vPosExtraFORC
	TableFORC{1|2}.
QStringList	contentsExtraMain
	TableMain{1|2}.
QStringList	contentsExtraPVM
	TablePVM{1|2}.
QStringList	contentsExtraINTE
	TableINTE{1|2}.
QStringList	contentsExtraSCF
	TableSCF{1|2}.
QStringList	contentsExtraFORC
	TableFORC{1|2}.

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Member Data Documentation

unsigned int BraboBase::WidgetData::SCFMethod

ComboBoxSCFMethod SCF/UHF/MP2E. Definition at line 153 of file brabobase.h.

unsigned int BraboBase::WidgetData::SCFType

ComboBoxSCFType MIA/DRCT/TWOE. Definition at line 154 of file brabobase.h.

bool BraboBase::WidgetData::useStartvector

CheckBoxSTAR STAR. Definition at line 155 of file brabobase.h.

QString BraboBase::WidgetData::startvector

LineEditSTAR F99=. Definition at line 156 of file brabobase.h.

bool BraboBase::WidgetData::preferStartvector

CheckBoxSTAR2 F99=. Definition at line 157 of file brabobase.h.

int BraboBase::WidgetData::charge

SpinBoxCHAR CHAR. Definition at line 158 of file brabobase.h.

bool BraboBase::WidgetData::useOneBasisset

RadioButtonBAS{1|2} GBAS/ABAS. Definition at line 161 of file brabobase.h.

unsigned int BraboBase::WidgetData::basisset1

ComboBoxBAS1 GBAS. Definition at line 162 of file brabobase.h.

unsigned int BraboBase::WidgetData::basissetAtom

ComboBoxBAS2 ABAS. Definition at line 163 of file brabobase.h.

unsigned int BraboBase::WidgetData::basisset2

ComboBoxBAS3 ABAS. Definition at line 164 of file brabobase.h.

vector<unsigned int> BraboBase::WidgetData::listAtoms

ListViewBAS ABAS. Definition at line 165 of file brabobase.h.

vector<unsigned int> BraboBase::WidgetData::listBasissets

ListViewBAS ABAS. Definition at line 166 of file brabobase.h.

unsigned int BraboBase::WidgetData::MP2Type

RadioButtonMP2E{1|2|3} MP2E (0, 1, 2). Definition at line 169 of file brabobase.h.

unsigned int BraboBase::WidgetData::MP2ExcludeOcc

SpinBoxMP2E1 MP2E. Definition at line 170 of file brabobase.h.

unsigned int BraboBase::WidgetData::MP2ExcludeVirt

SpinBoxMP2E2 MP2E. Definition at line 171 of file brabobase.h.

bool BraboBase::WidgetData::MP2Density

CheckBoxMP2D MP2D. Definition at line 172 of file brabobase.h.

bool BraboBase::WidgetData::useField

CheckBoxFIEL FIEL. Definition at line 173 of file brabobase.h.

QString BraboBase::WidgetData::fieldX

LineEditFIELx FIEL. Definition at line 174 of file brabobase.h.

QString BraboBase::WidgetData::fieldY

LineEditFIELy FIEL. Definition at line 175 of file brabobase.h.

QString BraboBase::WidgetData::fieldZ

LineEditFIELz FIEL. Definition at line 176 of file brabobase.h.

bool BraboBase::WidgetData::useSCRF

CheckBoxSCRF SCRF. Definition at line 177 of file brabobase.h.

QString BraboBase::WidgetData::SCRFEpsilon

LineEditSCRF1 SCRF. Definition at line 178 of file brabobase.h.

QString BraboBase::WidgetData::SCRFRadius

LineEditSCRF2 SCRF. Definition at line 179 of file brabobase.h.

bool BraboBase::WidgetData::useSymmetry

CheckBoxSYMM SYMM. Definition at line 182 of file brabobase.h.

bool BraboBase::WidgetData::useSymmAuto

RadioButtonSYMM{1|2} SYMM. Definition at line 183 of file brabobase.h.

bool BraboBase::WidgetData::useSymmX

CheckBoxSYMMx SYMM. Definition at line 184 of file brabobase.h.

bool BraboBase::WidgetData::useSymmY

CheckBoxSYMMy SYMM. Definition at line 185 of file brabobase.h.

bool BraboBase::WidgetData::useSymmZ

CheckBoxSYMMz SYMM. Definition at line 186 of file brabobase.h.

bool BraboBase::WidgetData::useSymmXY

CheckBoxSYMMxy SYMM. Definition at line 187 of file brabobase.h.

bool BraboBase::WidgetData::useSymmYZ

CheckBoxSYMMyz SYMM. Definition at line 188 of file brabobase.h.

bool BraboBase::WidgetData::useSymmXZ

CheckBoxSYMMxz SYMM. Definition at line 189 of file brabobase.h.

bool BraboBase::WidgetData::useSymmXYZ

CheckBoxSYMMxyz SYMM. Definition at line 190 of file brabobase.h.

QString BraboBase::WidgetData::valueIpol

LineEditIPOL IPOL. Definition at line 193 of file brabobase.h.

bool BraboBase::WidgetData::useSkpc

CheckBoxSKPC SKPC. Definition at line 194 of file brabobase.h.

bool BraboBase::WidgetData::printGeop

CheckBoxGEOP GEOP. Definition at line 195 of file brabobase.h.

bool BraboBase::WidgetData::printWF

CheckBoxPRWF PRWF. Definition at line 196 of file brabobase.h.

bool BraboBase::WidgetData::printDM

CheckBoxPRDM PRDM. Definition at line 197 of file brabobase.h.

bool BraboBase::WidgetData::useDST

CheckBoxDST DS=T. Definition at line 198 of file brabobase.h.

bool BraboBase::WidgetData::useACD

CheckBoxACD AC=D. Definition at line 199 of file brabobase.h.

bool BraboBase::WidgetData::saveF11

CheckBoxF11 F11=. Definition at line 200 of file brabobase.h.

bool BraboBase::WidgetData::useFato

CheckBoxFATO FATO. Definition at line 201 of file brabobase.h.

unsigned int BraboBase::WidgetData::numFato

SpinBoxFATO FATO. Definition at line 202 of file brabobase.h.

bool BraboBase::WidgetData::useMIAForce

CheckBoxMIAForc MIA. Definition at line 203 of file brabobase.h.

bool BraboBase::WidgetData::useMulliken

CheckBoxMULL1 MULL. Definition at line 206 of file brabobase.h.

bool BraboBase::WidgetData::MullikenNoOverlap

CheckBoxMULL2 MULL. Definition at line 207 of file brabobase.h.

bool BraboBase::WidgetData::MullikenEachIter

CheckBoxMULL3 MUL1. Definition at line 208 of file brabobase.h.

bool BraboBase::WidgetData::useStock

CheckBoxSTOCK stock. Definition at line 209 of file brabobase.h.

unsigned int BraboBase::WidgetData::stockType

RadioButtonStockDENS{1|2|3|4|5} stock HOMO/LUMO/TRDE/UHF. Definition at line 210 of file brabobase.h.

bool BraboBase::WidgetData::stockTotalDensity

ComboBoxStockMOLD stock MOLD. Definition at line 211 of file brabobase.h.

unsigned int BraboBase::WidgetData::stockTransition1

SpinBoxStockTRDE1 stock TRDE. Definition at line 212 of file brabobase.h.

unsigned int BraboBase::WidgetData::stockTransition2

SpinBoxStockTRDE2 stock TRDE. Definition at line 213 of file brabobase.h.

bool BraboBase::WidgetData::useStockElmo

CheckBoxStockELMO stock ELMO. Definition at line 214 of file brabobase.h.

bool BraboBase::WidgetData::useStockEpar

CheckBoxStockEPAR stock EPAR. Definition at line 215 of file brabobase.h.

bool BraboBase::WidgetData::useBoys

CheckBoxLOCA LOCA. Definition at line 218 of file brabobase.h.

unsigned int BraboBase::WidgetData::numBoysIter

SpinBoxLOCA LOCA. Definition at line 219 of file brabobase.h.

QString BraboBase::WidgetData::BoysThreshold

LineEditLOCA LOCA. Definition at line 220 of file brabobase.h.

QString BraboBase::WidgetData::listNucl

LineEditNUCL NUCL. Definition at line 221 of file brabobase.h.

bool BraboBase::WidgetData::useElmo

CheckBoxELMO ELMO. Definition at line 222 of file brabobase.h.

bool BraboBase::WidgetData::useExit

CheckBoxEXIT EXIT. Definition at line 223 of file brabobase.h.

bool BraboBase::WidgetData::useJab

CheckBoxJAB JAB. Definition at line 224 of file brabobase.h.

int BraboBase::WidgetData::numIter

SpinBoxITER ITER. Definition at line 227 of file brabobase.h.

bool BraboBase::WidgetData::useJacobi

CheckBoxJACO JACO. Definition at line 228 of file brabobase.h.

bool BraboBase::WidgetData::useDIIS

CheckBoxDIIS DIIS. Definition at line 229 of file brabobase.h.

QString BraboBase::WidgetData::DIISThre

LineEditDIIS DIIS. Definition at line 230 of file brabobase.h.

int BraboBase::WidgetData::numDIISCoeff

SpinBoxDIIS DIIS. Definition at line 231 of file brabobase.h.

QString BraboBase::WidgetData::valueLvsh

LineEditLVSH LVSH. Definition at line 232 of file brabobase.h.

bool BraboBase::WidgetData::useDlvs

CheckBoxDLVS DLVS. Definition at line 233 of file brabobase.h.

QString BraboBase::WidgetData::thresholdINTEa

LineEditThreINTEa THRE. Definition at line 234 of file brabobase.h.

QString BraboBase::WidgetData::thresholdINTEb

LineEditThreINTEb THRE. Definition at line 235 of file brabobase.h.

QString BraboBase::WidgetData::thresholdMIAa

LineEditThreSCF1a THRE. Definition at line 236 of file brabobase.h.

QString BraboBase::WidgetData::thresholdMIAb

LineEditThreSCf1b THRE. Definition at line 237 of file brabobase.h.

QString BraboBase::WidgetData::thresholdSCFa

LineEditThreSCF2a THRE. Definition at line 238 of file brabobase.h.

QString BraboBase::WidgetData::thresholdSCFb

LineEditThreSCF2b THRE. Definition at line 239 of file brabobase.h.

QString BraboBase::WidgetData::thresholdOverlapa

LineEditSthrSCFa STHR. Definition at line 240 of file brabobase.h.

QString BraboBase::WidgetData::thresholdOverlapb

LineEditSthrSCFb STHR. Definition at line 241 of file brabobase.h.

bool BraboBase::WidgetData::useVarThreMIA

CheckBoxVthrSCF VTHR. Definition at line 242 of file brabobase.h.

bool BraboBase::WidgetData::usePVM

CheckBoxPVM PVM. Definition at line 245 of file brabobase.h.

QStringList BraboBase::WidgetData::PVMExcludeHosts

ListBoxNOTH1 NOTH. Definition at line 246 of file brabobase.h.

unsigned int BraboBase::WidgetData::PVMNumShells

SpinBoxNCST NCST. Definition at line 247 of file brabobase.h.

unsigned int BraboBase::WidgetData::PVMNumTasks

SpinBoxNTAS NTAS. Definition at line 248 of file brabobase.h.

bool BraboBase::WidgetData::notOnMaster

CheckBoxNOSE NOSE. Definition at line 249 of file brabobase.h.

int BraboBase::WidgetData::valueNice

SpinBoxNICE NICE. Definition at line 250 of file brabobase.h.

bool BraboBase::WidgetData::usePacked

CheckBoxPACK PACK. Definition at line 251 of file brabobase.h.

bool BraboBase::WidgetData::printDebugPVM

CheckBoxDebugPVM PRIN. Definition at line 254 of file brabobase.h.

bool BraboBase::WidgetData::printDebugFORC

CheckBoxDebugFORC PRIN. Definition at line 255 of file brabobase.h.

bool BraboBase::WidgetData::goonINTE

CheckBoxGoonINTE GOON. Definition at line 256 of file brabobase.h.

bool BraboBase::WidgetData::goonSCF

CheckBoxGoonSCF GOON. Definition at line 257 of file brabobase.h.

bool BraboBase::WidgetData::printIntegrals

CheckBoxIntINTE PRIN. Definition at line 258 of file brabobase.h.

bool BraboBase::WidgetData::printShells

CheckBoxShellsINTE LONG. Definition at line 259 of file brabobase.h.

unsigned int BraboBase::WidgetData::levelPrintSCF

CheckBoxPrintSCF{1|2|3} PRIN. Definition at line 260 of file brabobase.h.

unsigned int BraboBase::WidgetData::numVirtual

SpinBoxPrintSCFNumVirtual PRIN. Definition at line 261 of file brabobase.h.

unsigned int BraboBase::WidgetData::numLinesExtraMain

TableMain{1|2} Each table element is saved. Definition at line 264 of file brabobase.h.

unsigned int BraboBase::WidgetData::numLinesExtraPVM

TablePVM{1|2} by its column (hPos), row. Definition at line 265 of file brabobase.h.

unsigned int BraboBase::WidgetData::numLinesExtraINTE

TableINTE{1|2} (vPos) and contents. Definition at line 266 of file brabobase.h.

unsigned int BraboBase::WidgetData::numLinesExtraSCF

TableSCF{1|2} The total number of lines. Definition at line 267 of file brabobase.h.

unsigned int BraboBase::WidgetData::numLinesExtraFORC

TableFORC{1|2} of the table is also saved. Definition at line 268 of file brabobase.h.

vector<unsigned int> BraboBase::WidgetData::hPosExtraMain

TableMain{1|2}. Definition at line 269 of file brabobase.h.

vector<unsigned int> BraboBase::WidgetData::hPosExtraPVM

TablePVM{1|2}. Definition at line 270 of file brabobase.h.

vector<unsigned int> BraboBase::WidgetData::hPosExtraINTE

TableINTE{1|2}. Definition at line 271 of file brabobase.h.

vector<unsigned int> BraboBase::WidgetData::hPosExtraSCF

TableSCF{1|2}. Definition at line 272 of file brabobase.h.

vector<unsigned int> BraboBase::WidgetData::hPosExtraFORC

TableFORC{1|2}. Definition at line 273 of file brabobase.h.

vector<unsigned int> BraboBase::WidgetData::vPosExtraMain

TableMain{1|2}. Definition at line 274 of file brabobase.h.

vector<unsigned int> BraboBase::WidgetData::vPosExtraPVM

TablePVM{1|2}. Definition at line 275 of file brabobase.h.

vector<unsigned int> BraboBase::WidgetData::vPosExtraINTE

TableINTE{1|2}. Definition at line 276 of file brabobase.h.

vector<unsigned int> BraboBase::WidgetData::vPosExtraSCF

TableSCF{1|2}. Definition at line 277 of file brabobase.h.

vector<unsigned int> BraboBase::WidgetData::vPosExtraFORC

TableFORC{1|2}. Definition at line 278 of file brabobase.h.

QStringList BraboBase::WidgetData::contentsExtraMain

TableMain{1|2}. Definition at line 279 of file brabobase.h.

QStringList BraboBase::WidgetData::contentsExtraPVM

TablePVM{1|2}. Definition at line 280 of file brabobase.h.

QStringList BraboBase::WidgetData::contentsExtraINTE

TableINTE{1|2}. Definition at line 281 of file brabobase.h.

QStringList BraboBase::WidgetData::contentsExtraSCF

TableSCF{1|2}. Definition at line 282 of file brabobase.h.

QStringList BraboBase::WidgetData::contentsExtraFORC

TableFORC{1|2}. Definition at line 283 of file brabobase.h.

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