IGMPlot
3.16
Optimized IGMplot version able to use wfn/wfx/xyz files
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Here is a list of all documented functions with links to the struct/union documentation for each field:
- a -
addAtom() :
ProgData
- b -
basisChange() :
Node
basischange() :
NCISolver
- c -
calcprops_wfn() :
NCISolver
calcprops_wfn_cyl() :
NCISolver
calcQMAO() :
NCISolver
calcQMPROP() :
NCISolver
computeDensity() :
Node
computeGradHess() :
Node
computeSortLambdas() :
Node
cptype() :
NCISolver
- f -
findmaxc() :
NCISolver
findRmin() :
NCISolver
findRminAllPrim() :
NCISolver
- g -
get() :
Results
getBAF() :
ProgData
getGradVal() :
LocalData
getGridBoxDefinition() :
ProgData
getIBSI() :
ProgData
getLambdaOfHessian() :
NCISolver
getMaxCoord() :
ProgData
getMinCoord() :
ProgData
getNbAtom() :
ProgData
,
Results
getNbAtomMolA() :
ProgData
getNbAtomMolB() :
ProgData
getNbBond() :
ProgData
getNbSteps() :
ProgData
getNormGrad() :
LocalData
getNormGradIGM() :
LocalData
getNormGradIGMAbsIn() :
LocalData
getNormGradIGMAbsOut() :
LocalData
getNormGradIGMInter() :
LocalData
getPredictedSize() :
NCISolver
getRuninfostate() :
NCISolver
getscoreInterac() :
Results
getShouldPrint() :
Results
getsumdgInter() :
Results
gradAtomGBP() :
NCISolver
gradAtomHirsh() :
NCISolver
gradPRO() :
NCISolver
- i -
IGM() :
NCISolver
IGMBDA() :
NCISolver
IGMH() :
NCISolver
IGMPRO() :
NCISolver
index0() :
NCISolver
index1() :
NCISolver
init() :
LocalData
initializeL3() :
NCISolver
initializeLI() :
NCISolver
intermolecular() :
Results
- l -
lineProcessing() :
NCISolver
LocalData() :
LocalData
- n -
NCISolver() :
NCISolver
NewtonRaphson() :
NCISolver
Node() :
Node
- o -
output() :
NCISolver
- p -
process() :
Node
processNormGrad() :
LocalData
processNormGradIGM() :
LocalData
processNormGradIGMAbsIn() :
LocalData
processNormGradIGMAbsOut() :
LocalData
processNormGradIGMInter() :
LocalData
ProgData() :
ProgData
- r -
reComputeGrad() :
Node
reinit() :
LocalData
Results() :
Results
rhoFree__pregradFree() :
NCISolver
rhoFree__pregradFree_sumSquareBRho() :
NCISolver
rhoHIRSHFRAG1FRAG2() :
NCISolver
rhopromolFRAG1FRAG2() :
NCISolver
- s -
score() :
NCISolver
setBAF() :
ProgData
setChemFormula() :
NCISolver
setCOREMOandELEC() :
NCISolver
setCube() :
ProgData
setDensityMatrixForPauli() :
NCISolver
setGradNull() :
LocalData
setIBSI() :
ProgData
setIBSIPrimList() :
NCISolver
setNbAtomMolA() :
ProgData
setNbAtomMolB() :
ProgData
setNbSteps() :
ProgData
setPrimList() :
NCISolver
setRadius() :
ProgData
setscoreInterac() :
Results
setsumdgInter() :
Results
solve() :
NCISolver
sortLambdas() :
Node
storeBondLength() :
ProgData
storeBondVector() :
ProgData
sum() :
Results
- u -
update() :
Results
updateAtom() :
Results
updateCube() :
Results
updateCubeFC() :
Results
updateCubePauli() :
Results
updateGrad() :
LocalData
updateIGMAbsIn() :
LocalData
updateIGMAbsOut() :
LocalData
updateIGMInter() :
LocalData
- v -
validate() :
ProgData
- ~ -
~LocalData() :
LocalData
~NCISolver() :
NCISolver
~Node() :
Node
~ProgData() :
ProgData
~Results() :
Results
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