IGMPlot
3.16
Optimized IGMplot version able to use wfn/wfx/xyz files
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Here is a list of all documented variables with links to the struct/union documentation for each field:
- a -
ABx :
bond_t
allPrim :
NCISolver
atomPair :
bond_t
atomPositions :
ProgData
atomTypeList :
NCISolver
atomTypeNb :
NCISolver
atomTypes :
ProgData
- b -
baf :
bond_t
bondcut :
param_t
bonds :
ProgData
boxSet :
ProgData
- c -
CHARGE :
param_t
charge :
centerData
cnt :
ProgData
coefficients :
moleculeOrbital
contribution :
Node
contributionAtomicAlone :
LocalData
contributionInsideMoleculeA :
LocalData
contributionInsideMoleculeB :
LocalData
coordinates :
centerData
coreElecWFN :
NCISolver
COREHeavyAtomWarning :
NCISolver
coremo :
param_t
cube :
param_t
cubedeltaGInter :
Results
cubedeltaGInterFC :
Results
cubedeltaGIntra :
Results
cubedeltaGIntraFC :
Results
cubefrag :
param_t
cubeRDG :
Results
cubeRho :
Results
cubeUsed :
param_t
currentPercentage :
NCISolver
cursor :
ProgData
cutoffs :
param_t
cutpeakIntra :
param_t
cutplot :
param_t
cutplotIGM :
param_t
- d -
data :
NCISolver
,
Node
data2 :
moleculeOrbital
DGSIE :
Results
diffX :
Node
diffY :
Node
diffZ :
Node
distance :
Node
DKSIE :
Results
- e -
eigV :
Node
elecNumb :
NCISolver
element :
centerData
- f -
fragAIndexToFragPrimIndex :
NCISolver
fragAPrim :
NCISolver
fragBIndexToFragPrimIndex :
NCISolver
fragBPrim :
NCISolver
fragNbPrim :
NCISolver
fragPrim :
NCISolver
fullSize :
NCISolver
,
Results
- g -
grad :
LocalData
,
norms_t
gradIGM :
LocalData
,
norms_t
gradIGMAbsIn :
LocalData
gradIGMAbsOut :
LocalData
gradIGMInter :
LocalData
,
norms_t
gradIGMInter2 :
norms_t
gradIGMInter3 :
norms_t
- h -
hess :
Node
- i -
ibsi :
bond_t
increments :
param_t
inMoleculeA :
NCISolver
inMoleculeB :
NCISolver
intermolecular :
param_t
intermolecularCheck :
Results
- l -
L3 :
NCISolver
lambdas :
Node
length :
bond_t
LI :
NCISolver
log :
NCISolver
lol2 :
Node
- m -
max :
NCISolver
maxc :
NCISolver
maxCoordinates :
ProgData
maxElectron :
NCISolver
minCoordinates :
ProgData
molAFileName :
param_t
molBFileName :
param_t
molecularOrbitals :
NCISolver
MOoccupied :
NCISolver
multInvR :
Node
- n -
nbAtom :
LocalData
,
Node
,
ProgData
,
Results
nbAtomInMolA :
LocalData
nbAtomMolA :
Node
,
ProgData
nbAtomMolB :
ProgData
nbBond :
ProgData
nbFiles :
param_t
nbPrimInA :
NCISolver
nbPrimInB :
NCISolver
nbSteps :
ProgData
nbThreads :
NCISolver
,
Results
nodes :
NCISolver
normGrad :
LocalData
normGradIGM :
LocalData
normGradIGMInter :
LocalData
normGradIGMInterAbsIn :
LocalData
normGradIGMInterAbsOut :
LocalData
npri :
NCISolver
nprimbond :
NCISolver
numLigand :
param_t
,
ProgData
- o -
occupancy :
moleculeOrbital
opti :
Node
opti2 :
Node
orbitalEnergy :
moleculeOrbital
outputName :
param_t
outputType :
param_t
- p -
paramFound :
param_t
params :
NCISolver
partialGradient :
Node
pdata :
Node
posGrid :
NCISolver
predictedSize :
NCISolver
primbond :
NCISolver
primRmin :
NCISolver
- r -
radius :
param_t
radiusRoundLigand :
param_t
radiusSet :
ProgData
radiusUsed :
param_t
rank :
centerData
,
moleculeOrbital
results :
NCISolver
rho :
Node
rho1 :
Node
rho2 :
Node
rho3 :
Node
runinfostate :
NCISolver
- s -
scoreInterac :
Results
shouldCompute :
Node
squareMultInvR :
Node
squareX :
Node
squareY :
Node
squareZ :
Node
stop :
NCISolver
sumBRho :
Node
sumDeltaGInterAtom :
Results
sumdgInter :
Results
sumSquareBRho :
Node
- t -
tmp :
Node
total :
NCISolver
- v -
value :
centerData
vmdcolrangIGM :
param_t
- w -
WFNelecNumb :
NCISolver
- x -
X :
Node
x :
axis_t
,
NCISolver::point
,
position_t
xValues :
positions_t
- y -
Y :
Node
y :
axis_t
,
position_t
yValues :
positions_t
- z -
Z :
Node
z :
axis_t
,
position_t
zValues :
positions_t
zyAxisSize :
NCISolver
Generated by
1.13.2