BraboBase::XMLData Struct Reference

List of all members.

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Detailed Description

A struct representing the XML dictRef values for all the data from WidgetData.

All members have the same name but are QString's.

Definition at line 285 of file brabobase.h.

Public Attributes
QString	SCFMethod
QString	SCFType
QString	useStartvector
QString	startvector
QString	preferStartvector
QString	charge
QString	useOneBasisset
QString	basisset1
QString	basissetAtom
QString	basisset2
QString	listAtoms
QString	listBasissets
QString	MP2Type
QString	MP2ExcludeOcc
QString	MP2ExcludeVirt
QString	MP2Density
QString	useField
QString	fieldX
QString	fieldY
QString	fieldZ
QString	useSCRF
QString	SCRFEpsilon
QString	SCRFRadius
QString	useSymmetry
QString	useSymmAuto
QString	useSymmX
QString	useSymmY
QString	useSymmZ
QString	useSymmXY
QString	useSymmYZ
QString	useSymmXZ
QString	useSymmXYZ
QString	valueIpol
QString	useSkpc
QString	printGeop
QString	printWF
QString	printDM
QString	useDST
QString	useACD
QString	saveF11
QString	useFato
QString	numFato
QString	useMIAForce
QString	useMulliken
QString	MullikenNoOverlap
QString	MullikenEachIter
QString	useStock
QString	stockType
QString	stockTotalDensity
QString	stockTransition1
QString	stockTransition2
QString	useStockElmo
QString	useStockEpar
QString	useBoys
QString	numBoysIter
QString	BoysThreshold
QString	listNucl
QString	useElmo
QString	useExit
QString	useJab
QString	numIter
QString	useJacobi
QString	useDIIS
QString	DIISThre
QString	numDIISCoeff
QString	valueLvsh
QString	useDlvs
QString	thresholdINTEa
QString	thresholdINTEb
QString	thresholdMIAa
QString	thresholdMIAb
QString	thresholdSCFa
QString	thresholdSCFb
QString	thresholdOverlapa
QString	thresholdOverlapb
QString	useVarThreMIA
QString	usePVM
QString	PVMExcludeHosts
QString	PVMNumShells
QString	PVMNumTasks
QString	notOnMaster
QString	valueNice
QString	usePacked
QString	printDebugPVM
QString	printDebugFORC
QString	goonINTE
QString	goonSCF
QString	printIntegrals
QString	printShells
QString	levelPrintSCF
QString	numVirtual
QString	numLinesExtraMain
QString	numLinesExtraPVM
QString	numLinesExtraINTE
QString	numLinesExtraSCF
QString	numLinesExtraFORC
QString	hPosExtraMain
QString	hPosExtraPVM
QString	hPosExtraINTE
QString	hPosExtraSCF
QString	hPosExtraFORC
QString	vPosExtraMain
QString	vPosExtraPVM
QString	vPosExtraINTE
QString	vPosExtraSCF
QString	vPosExtraFORC
QString	contentsExtraMain
QString	contentsExtraPVM
QString	contentsExtraINTE
QString	contentsExtraSCF
QString	contentsExtraFORC

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Member Data Documentation

QString BraboBase::XMLData::SCFMethod

Definition at line 290 of file brabobase.h.

QString BraboBase::XMLData::SCFType

Definition at line 291 of file brabobase.h.

QString BraboBase::XMLData::useStartvector

Definition at line 292 of file brabobase.h.

QString BraboBase::XMLData::startvector

Definition at line 293 of file brabobase.h.

QString BraboBase::XMLData::preferStartvector

Definition at line 294 of file brabobase.h.

QString BraboBase::XMLData::charge

Definition at line 295 of file brabobase.h.

QString BraboBase::XMLData::useOneBasisset

Definition at line 297 of file brabobase.h.

QString BraboBase::XMLData::basisset1

Definition at line 298 of file brabobase.h.

QString BraboBase::XMLData::basissetAtom

Definition at line 299 of file brabobase.h.

QString BraboBase::XMLData::basisset2

Definition at line 300 of file brabobase.h.

QString BraboBase::XMLData::listAtoms

Definition at line 301 of file brabobase.h.

QString BraboBase::XMLData::listBasissets

Definition at line 302 of file brabobase.h.

QString BraboBase::XMLData::MP2Type

Definition at line 304 of file brabobase.h.

QString BraboBase::XMLData::MP2ExcludeOcc

Definition at line 305 of file brabobase.h.

QString BraboBase::XMLData::MP2ExcludeVirt

Definition at line 306 of file brabobase.h.

QString BraboBase::XMLData::MP2Density

Definition at line 307 of file brabobase.h.

QString BraboBase::XMLData::useField

Definition at line 308 of file brabobase.h.

QString BraboBase::XMLData::fieldX

Definition at line 309 of file brabobase.h.

QString BraboBase::XMLData::fieldY

Definition at line 310 of file brabobase.h.

QString BraboBase::XMLData::fieldZ

Definition at line 311 of file brabobase.h.

QString BraboBase::XMLData::useSCRF

Definition at line 312 of file brabobase.h.

QString BraboBase::XMLData::SCRFEpsilon

Definition at line 313 of file brabobase.h.

QString BraboBase::XMLData::SCRFRadius

Definition at line 314 of file brabobase.h.

QString BraboBase::XMLData::useSymmetry

Definition at line 316 of file brabobase.h.

QString BraboBase::XMLData::useSymmAuto

Definition at line 317 of file brabobase.h.

QString BraboBase::XMLData::useSymmX

Definition at line 318 of file brabobase.h.

QString BraboBase::XMLData::useSymmY

Definition at line 319 of file brabobase.h.

QString BraboBase::XMLData::useSymmZ

Definition at line 320 of file brabobase.h.

QString BraboBase::XMLData::useSymmXY

Definition at line 321 of file brabobase.h.

QString BraboBase::XMLData::useSymmYZ

Definition at line 322 of file brabobase.h.

QString BraboBase::XMLData::useSymmXZ

Definition at line 323 of file brabobase.h.

QString BraboBase::XMLData::useSymmXYZ

Definition at line 324 of file brabobase.h.

QString BraboBase::XMLData::valueIpol

Definition at line 326 of file brabobase.h.

QString BraboBase::XMLData::useSkpc

Definition at line 327 of file brabobase.h.

QString BraboBase::XMLData::printGeop

Definition at line 328 of file brabobase.h.

QString BraboBase::XMLData::printWF

Definition at line 329 of file brabobase.h.

QString BraboBase::XMLData::printDM

Definition at line 330 of file brabobase.h.

QString BraboBase::XMLData::useDST

Definition at line 331 of file brabobase.h.

QString BraboBase::XMLData::useACD

Definition at line 332 of file brabobase.h.

QString BraboBase::XMLData::saveF11

Definition at line 333 of file brabobase.h.

QString BraboBase::XMLData::useFato

Definition at line 334 of file brabobase.h.

QString BraboBase::XMLData::numFato

Definition at line 335 of file brabobase.h.

QString BraboBase::XMLData::useMIAForce

Definition at line 336 of file brabobase.h.

QString BraboBase::XMLData::useMulliken

Definition at line 338 of file brabobase.h.

QString BraboBase::XMLData::MullikenNoOverlap

Definition at line 339 of file brabobase.h.

QString BraboBase::XMLData::MullikenEachIter

Definition at line 340 of file brabobase.h.

QString BraboBase::XMLData::useStock

Definition at line 341 of file brabobase.h.

QString BraboBase::XMLData::stockType

Definition at line 342 of file brabobase.h.

QString BraboBase::XMLData::stockTotalDensity

Definition at line 343 of file brabobase.h.

QString BraboBase::XMLData::stockTransition1

Definition at line 344 of file brabobase.h.

QString BraboBase::XMLData::stockTransition2

Definition at line 345 of file brabobase.h.

QString BraboBase::XMLData::useStockElmo

Definition at line 346 of file brabobase.h.

QString BraboBase::XMLData::useStockEpar

Definition at line 347 of file brabobase.h.

QString BraboBase::XMLData::useBoys

Definition at line 349 of file brabobase.h.

QString BraboBase::XMLData::numBoysIter

Definition at line 350 of file brabobase.h.

QString BraboBase::XMLData::BoysThreshold

Definition at line 351 of file brabobase.h.

QString BraboBase::XMLData::listNucl

Definition at line 352 of file brabobase.h.

QString BraboBase::XMLData::useElmo

Definition at line 353 of file brabobase.h.

QString BraboBase::XMLData::useExit

Definition at line 354 of file brabobase.h.

QString BraboBase::XMLData::useJab

Definition at line 355 of file brabobase.h.

QString BraboBase::XMLData::numIter

Definition at line 357 of file brabobase.h.

QString BraboBase::XMLData::useJacobi

Definition at line 358 of file brabobase.h.

QString BraboBase::XMLData::useDIIS

Definition at line 359 of file brabobase.h.

QString BraboBase::XMLData::DIISThre

Definition at line 360 of file brabobase.h.

QString BraboBase::XMLData::numDIISCoeff

Definition at line 361 of file brabobase.h.

QString BraboBase::XMLData::valueLvsh

Definition at line 362 of file brabobase.h.

QString BraboBase::XMLData::useDlvs

Definition at line 363 of file brabobase.h.

QString BraboBase::XMLData::thresholdINTEa

Definition at line 364 of file brabobase.h.

QString BraboBase::XMLData::thresholdINTEb

Definition at line 365 of file brabobase.h.

QString BraboBase::XMLData::thresholdMIAa

Definition at line 366 of file brabobase.h.

QString BraboBase::XMLData::thresholdMIAb

Definition at line 367 of file brabobase.h.

QString BraboBase::XMLData::thresholdSCFa

Definition at line 368 of file brabobase.h.

QString BraboBase::XMLData::thresholdSCFb

Definition at line 369 of file brabobase.h.

QString BraboBase::XMLData::thresholdOverlapa

Definition at line 370 of file brabobase.h.

QString BraboBase::XMLData::thresholdOverlapb

Definition at line 371 of file brabobase.h.

QString BraboBase::XMLData::useVarThreMIA

Definition at line 372 of file brabobase.h.

QString BraboBase::XMLData::usePVM

Definition at line 374 of file brabobase.h.

QString BraboBase::XMLData::PVMExcludeHosts

Definition at line 375 of file brabobase.h.

QString BraboBase::XMLData::PVMNumShells

Definition at line 376 of file brabobase.h.

QString BraboBase::XMLData::PVMNumTasks

Definition at line 377 of file brabobase.h.

QString BraboBase::XMLData::notOnMaster

Definition at line 378 of file brabobase.h.

QString BraboBase::XMLData::valueNice

Definition at line 379 of file brabobase.h.

QString BraboBase::XMLData::usePacked

Definition at line 380 of file brabobase.h.

QString BraboBase::XMLData::printDebugPVM

Definition at line 382 of file brabobase.h.

QString BraboBase::XMLData::printDebugFORC

Definition at line 383 of file brabobase.h.

QString BraboBase::XMLData::goonINTE

Definition at line 384 of file brabobase.h.

QString BraboBase::XMLData::goonSCF

Definition at line 385 of file brabobase.h.

QString BraboBase::XMLData::printIntegrals

Definition at line 386 of file brabobase.h.

QString BraboBase::XMLData::printShells

Definition at line 387 of file brabobase.h.

QString BraboBase::XMLData::levelPrintSCF

Definition at line 388 of file brabobase.h.

QString BraboBase::XMLData::numVirtual

Definition at line 389 of file brabobase.h.

QString BraboBase::XMLData::numLinesExtraMain

Definition at line 391 of file brabobase.h.

QString BraboBase::XMLData::numLinesExtraPVM

Definition at line 392 of file brabobase.h.

QString BraboBase::XMLData::numLinesExtraINTE

Definition at line 393 of file brabobase.h.

QString BraboBase::XMLData::numLinesExtraSCF

Definition at line 394 of file brabobase.h.

QString BraboBase::XMLData::numLinesExtraFORC

Definition at line 395 of file brabobase.h.

QString BraboBase::XMLData::hPosExtraMain

Definition at line 396 of file brabobase.h.

QString BraboBase::XMLData::hPosExtraPVM

Definition at line 397 of file brabobase.h.

QString BraboBase::XMLData::hPosExtraINTE

Definition at line 398 of file brabobase.h.

QString BraboBase::XMLData::hPosExtraSCF

Definition at line 399 of file brabobase.h.

QString BraboBase::XMLData::hPosExtraFORC

Definition at line 400 of file brabobase.h.

QString BraboBase::XMLData::vPosExtraMain

Definition at line 401 of file brabobase.h.

QString BraboBase::XMLData::vPosExtraPVM

Definition at line 402 of file brabobase.h.

QString BraboBase::XMLData::vPosExtraINTE

Definition at line 403 of file brabobase.h.

QString BraboBase::XMLData::vPosExtraSCF

Definition at line 404 of file brabobase.h.

QString BraboBase::XMLData::vPosExtraFORC

Definition at line 405 of file brabobase.h.

QString BraboBase::XMLData::contentsExtraMain

Definition at line 406 of file brabobase.h.

QString BraboBase::XMLData::contentsExtraPVM

Definition at line 407 of file brabobase.h.

QString BraboBase::XMLData::contentsExtraINTE

Definition at line 408 of file brabobase.h.

QString BraboBase::XMLData::contentsExtraSCF

Definition at line 409 of file brabobase.h.

QString BraboBase::XMLData::contentsExtraFORC

Definition at line 410 of file brabobase.h.

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