def FromSystem(selfClass,
system,
electronicState1,
electronicState2,
method="GP"):
"""Constructor given a system."""
# . Basic setup.
system.electronicState = electronicState1
self = super(SEAMObjectiveFunction, selfClass).FromSystem(system)
self.method = method
# . Define the first system.
self.system1 = self.system
# . Define the second system without coordinates.
coordinates3 = self.system1.coordinates3
symmetryParameters = self.system1.symmetryParameters
self.system1.coordinates3 = None
self.system1.symmetryParameters = None
self.system2 = Clone(self.system1)
self.system2.electronicState = electronicState2
# . Reset the coordinates for both systems so that they are the same.
self.system1.coordinates3 = coordinates3
self.system2.coordinates3 = coordinates3
if symmetryParameters is not None:
self.system1.symmetryParameters = symmetryParameters
self.system2.symmetryParameters = symmetryParameters
# . Allocate space.
self.g1 = Real1DArray.WithExtent(len(self))
self.g2 = Real1DArray.WithExtent(len(self))
# . Finish up.
return self
def AddLinearConstraint ( self, constraint ):
"""Add a linear constraint."""
if len ( constraint ) != self.nvariables: raise ValueError ( "Invalid linear constraint length." )
# . Orthogonalize to existing constraints.
if self.linearVectors is not None:
constraint = Clone ( constraint )
self.linearVectors.ProjectOutOfArray ( constraint )
# . Check to see if the constraint is valid.
cnorm2 = constraint.Norm2 ( )
if cnorm2 > 1.0e-10:
constraint.Scale ( 1.0 / cnorm2 )
# . Allocate space for new constraints.
ncolumns = 1
if self.linearVectors is not None: ncolumns += self.linearVectors.columns
newconstraints = Real2DArray.WithExtents ( len ( constraint ), ncolumns )
# . Copy over constraints.
if self.linearVectors is not None:
for r in range ( self.linearVectors.rows ):
for c in range ( self.linearVectors.columns ):
newconstraints[r,c] = self.linearVectors[r,c]
for r in range ( len ( constraint ) ): newconstraints[r,ncolumns-1] = constraint[r]
self.linearVectors = newconstraints
# . Determine the linear scalars.
self.linearScalars = Real1DArray.WithExtent ( self.linearVectors.columns )
reference = Real1DArray.WithExtent ( self.linearVectors.rows )
if self.rtReference is None: self.system.coordinates3.CopyToArray ( reference )
else: self.rtReference.CopyToArray ( reference )
self.linearVectors.VectorMultiply ( reference, self.linearScalars, 1.0, 0.0, transpose = True )
# . Reset the number of degrees of freedom.
self.degreesOfFreedom = self.nvariables - len ( self.linearScalars )
def WHAM_Bootstrapping(paths, **keywordArguments):
"""Solve the WHAM equations and estimate errors using bootstrapping."""
# . Get specific options.
options = dict(keywordArguments)
log = options.get("log", logFile)
minimizer = options.pop("minimizerFunction",
WHAM_ConjugateGradientMinimize)
resamples = options.pop("resamples", _Default_Resamples)
# . Initial minimization - it must succeed to proceed.
results = minimizer(paths, **dict(options))
if results["Converged"]:
# . Reset options for resampling.
options["handler"] = results.pop("Handler")
options["histogram"] = Clone(results.pop("Unreduced Histogram"))
options["log"] = None
# . Resampling minimizations.
pmfs = []
for r in range(resamples):
localResults = minimizer(paths, **dict(options))
if localResults["Converged"]: pmfs.append(localResults.pop("PMF"))
# . Process results.
numberOfResamples = len(pmfs)
results.update({
"Number Of Resamples": numberOfResamples,
"PMFs": pmfs
})
if numberOfResamples > 1:
# . Gather some counters.
lowerIndex = int(math.ceil(
0.5 * _Alpha * float(numberOfResamples))) - 1
upperIndex = int(
math.floor(
(1.0 - 0.5 * _Alpha) * float(numberOfResamples))) - 1
# . Do statistics.
originalPMF = results["PMF"]
lowerLimit = Real1DArray.WithExtent(len(originalPMF))
standardError = Real1DArray.WithExtent(len(originalPMF))
upperLimit = Real1DArray.WithExtent(len(originalPMF))
work = Real1DArray.WithExtent(numberOfResamples)
for b in range(len(originalPMF)):
for (r, pmf) in enumerate(pmfs):
work[r] = pmf[b]
work.Sort()
m = originalPMF[b]
lowerLimit[b] = 2.0 * m - work[upperIndex]
upperLimit[b] = 2.0 * m - work[lowerIndex]
standardError[b] = Statistics(work).standardDeviation
# . Printing.
data = (("Standard Error", standardError),
("Lower 95% Confidence Interval", lowerLimit),
("Upper 95% Confidence Interval", upperLimit))
_BootstrappingSummary(results["Histogram"], log, numberOfResamples,
originalPMF, standardError, lowerLimit,
upperLimit)
# . Finish up.
for (key, value) in data:
results[key] = value
return results
def Initialize(self,
pressure=_Default_Pressure,
temperature=_Default_Temperature):
"""Create the arrays needed for the WHAM equations."""
# . Initialization.
handler = self.handler
histogram = self.histogram
if (handler is not None) and (histogram is not None):
p0 = pressure * UNITS_PRESSURE_ATMOSPHERES_TO_KILOJOULES_PER_MOLE
t0 = temperature * CONSTANT_MOLAR_GAS * 1.0e-3
# . Gather pressures and temperatures.
pressures = []
temperatures = []
for (p, t) in zip(handler.pressures, handler.temperatures):
if p is None: p = pressure
if t is None: t = temperature
pressures.append(
p * UNITS_PRESSURE_ATMOSPHERES_TO_KILOJOULES_PER_MOLE)
temperatures.append(t * CONSTANT_MOLAR_GAS * 1.0e-3)
# . Create c which in the most general case is Exp ( - ( (Bj - B0) * U_i + (Bj*Pj - B0*P0) * V_i + Bj * SC_ji ) ).
c = Real2DArray.WithExtents(handler.numberOfWindows,
histogram.bins)
c.Set(0.0)
for (i, midPoint) in enumerate(histogram.BinMidPointIterator()):
# . Energy.
if handler.hasEnergy:
e = midPoint.pop(0)
for (j, tj) in enumerate(temperatures):
c[j, i] += e * (1.0 / tj - 1.0 / t0)
# . Volume.
if handler.hasVolume:
v = midPoint.pop(0)
for (j, pj) in enumerate(pressures):
c[j, i] += v * (pj / tj - p0 / t0)
# . Soft constraints.
for (j, tj) in enumerate(temperatures):
for (s, model) in zip(midPoint, handler.energyModels[j]):
c[j, i] += model.Energy(s)[0] / tj
c.Scale(-1.0)
c.Exp()
# . Create the points arrays.
m = Real1DArray.WithExtent(histogram.bins)
m.Set(0.0)
n = Real1DArray.WithExtent(handler.numberOfWindows)
n.Set(0.0)
for (i, v) in enumerate(histogram.counts):
m[i] = float(v)
for (i, v) in enumerate(handler.windowPoints):
n[i] = float(v)
# . Save all.
self.pointsPerBin = m
self.pointsPerWindow = n
self.pressure = pressure
self.temperature = temperature
self.temperatureFactor = t0
self.weightMatrix = c
def Allocate(self):
"""Allocate arrays."""
if (self.handler is not None) and (self.histogram is not None):
self.energies = Real1DArray.WithExtent(
self.handler.numberOfWindows)
self.energies.Set(1.0)
self.probabilities = Real1DArray.WithExtent(self.histogram.bins)
self.probabilities.Set(1.0)
self.workE = Real1DArray.WithExtent(self.handler.numberOfWindows)
self.workE.Set(0.0)
self.workP = Real1DArray.WithExtent(self.histogram.bins)
self.workP.Set(0.0)
self.histogram.Normalize(self.probabilities)
def AtomicCharges(self,
qcChargeModel=None,
qcAtomsOnly=False,
spinDensities=False):
"""Calculate the partial charges for the atoms."""
charges = None
if self.energyModel is not None:
em = self.energyModel
if (em.mmModel is not None) and (not qcAtomsOnly):
if spinDensities:
charges = Real1DArray.WithExtent(em.mmAtoms.size)
charges.Set(0.0e+00)
else:
charges = em.mmAtoms.AtomicCharges()
if em.qcModel is not None:
qccharges = em.qcModel.AtomicCharges(
self.configuration,
chargeModel=qcChargeModel,
spinDensities=spinDensities)
if charges is None:
charges = qccharges
else:
for (index, q) in zip(em.qcAtoms, qccharges):
charges[index] += q
return charges
def VelocitiesAssign ( self, temperature, normalDeviateGenerator = None ):
"""Set up the velocities for the system at a particular temperature.
If |temperature| is None the velocities must already exist.
"""
# . Check for an existing set of velocities of the correct size.
velocities = self.system.configuration.__dict__.get ( "velocities", None )
QASSIGN = ( velocities is None ) or ( ( velocities is not None ) and ( len ( velocities ) != self.nvariables ) )
# . Assign velocities.
if QASSIGN:
if temperature is None:
raise ValueError ( "Velocities need to be assigned for the system but a temperature has not been specified." )
else:
# . Get the generator.
if normalDeviateGenerator is None:
normalDeviateGenerator = NormalDeviateGenerator.WithRandomNumberGenerator ( RandomNumberGenerator.WithRandomSeed ( ) )
# . Get the velocities.
sigma = _MS_TO_APS * math.sqrt ( CONSTANT_BOLTZMANN * temperature / CONSTANT_ATOMIC_MASS )
velocities = Real1DArray.WithExtent ( self.NumberOfVariables ( ) )
normalDeviateGenerator.NextStandardDeviates ( velocities )
velocities.Scale ( ( sigma ) )
self.system.configuration.velocities = velocities
# . Project out linear constraints.
if self.linearVectors is not None: self.linearVectors.ProjectOutOfArray ( velocities )
# . Scale velocities if necessary (even for assigned velocities).
if temperature is not None:
( ke, tactual ) = self.Temperature ( velocities )
velocities.Scale ( math.sqrt ( temperature / tactual ) )
def ParseAtomSection(self):
"""Parse the ATOM section."""
if hasattr(self, "natoms"):
atomicCharges = Real1DArray.WithExtent(self.natoms)
atomicCharges.Set(0.0)
atomicNumbers = []
atomNames = []
xyz = Coordinates3.WithExtent(self.natoms)
xyz.Set(0.0)
for i in range(self.natoms):
items = self.GetTokens(converters=[
int, None, float, float, float, None, None, None, float
])
if len(items) < 6:
self.Warning("Invalid ATOM line.", True)
else:
atomicNumber = PeriodicTable.AtomicNumber(items[1])
if atomicNumber <= 0:
atomicNumber = self.AtomicNumberFromAtomType(items[5])
atomicNumbers.append(atomicNumber)
atomNames.append(items[1])
xyz[i, 0] = items[2]
xyz[i, 1] = items[3]
xyz[i, 2] = items[4]
if len(items) >= 9: atomicCharges[i] = items[8]
self.atomicCharges = atomicCharges
self.atomicNumbers = atomicNumbers
self.atomNames = atomNames
self.xyz = xyz
else:
self.Warning("Unknown number of atoms in molecule.", True)
def PathSummary ( self, log = logFile ):
"""Output a path summary."""
if LogFileActive ( log ):
# . Calculate all data for the current path.
variables = Real1DArray.WithExtent ( self.NumberOfVariables ( ) )
self.VariablesGet ( variables )
self.Function ( variables )
# . Get the energies of the first and last structures.
self.energies[0:0] = [ self.objectiveFunction.Function ( self.x0 ) ]
self.energies.append ( self.objectiveFunction.Function ( self.xn ) )
# . Modify the distance lists.
self.distances1.append ( None )
self.distances2.extend ( [ None, None ] )
# . Output.
table = log.GetTable ( columns = [ 10, 20, 20, 20 ] )
table.Start ( )
table.Title ( "Path Summary" )
table.Heading ( "Structure" )
table.Heading ( "Energy" )
table.Heading ( "Dist(i,i+1)" )
table.Heading ( "Dist(i,i+2)" )
for ( i, ( e, d1, d2 ) ) in enumerate ( zip ( self.energies, self.distances1, self.distances2 ) ):
table.Entry ( "{:d}" .format ( i ) )
table.Entry ( "{:.3f}".format ( e ) )
if d1 is None: table.Entry ( "" )
else: table.Entry ( "{:.3f}".format ( d1 ) )
if d2 is None: table.Entry ( "" )
else: table.Entry ( "{:.3f}".format ( d2 ) )
table.Stop ( )
def VariablesAllocate ( self ):
"""Return a variables object of the correct size."""
if self.NumberOfVariables ( ) > 0:
variables = Real1DArray.WithExtent ( self.NumberOfVariables ( ) )
variables.Set ( 0.0 )
return variables
else:
return None
def VariablesAllocate ( self ):
"""Return an object to hold the variables."""
if self.NumberOfVariables ( ) > 0:
variables = Real1DArray.WithExtent ( self.NumberOfVariables ( ) )
variables.Set ( 0.0 )
return variables
else:
return None
def Setup ( selfClass, qcAtoms, electronicState, nbState, job, scratch, deleteJobFiles = False, useRandomJob = False, useRandomScratch = False ):
"""Set up a state given the relevant data."""
self = selfClass ( )
# . QC atoms.
# . Basic attributes.
self.charge = electronicState.charge
self.multiplicity = electronicState.multiplicity
self.numberOfQCAtoms = len ( qcAtoms )
# . File paths.
if useRandomJob: job = RandomString ( )
if useRandomScratch:
self.scratchPath = os.path.join ( scratch, RandomString ( ) )
if not os.path.exists ( self.scratchPath ): os.mkdir ( self.scratchPath )
self.jobPath = os.path.join ( self.scratchPath, job )
else:
self.scratchPath = None
self.jobPath = os.path.join ( scratch, job )
self.engradPath = self.jobPath + ".engrad"
self.inputPath = self.jobPath + ".inp"
self.outputPath = self.jobPath + ".log"
self.pcgradPath = self.jobPath + ".pcgrad"
self.pcPath = self.jobPath + ".pc"
# . Options.
self.deleteJobFiles = deleteJobFiles
# . Symbols.
atomicNumbers = qcAtoms.GetAtomicNumbers ( )
self.symbols = []
for i in atomicNumbers:
self.symbols.append ( PeriodicTable.Symbol ( i ) )
# . Array attributes.
self.qcCoordinates3 = Coordinates3.WithExtent ( self.numberOfQCAtoms ) ; self.qcCoordinates3.Set ( 0.0 )
self.dipole = Vector3.Null ( )
self.qcGradients3 = Coordinates3.WithExtent ( self.numberOfQCAtoms ) ; self.qcGradients3.Set ( 0.0 )
self.chelpgCharges = Real1DArray.WithExtent ( self.numberOfQCAtoms ) ; self.chelpgCharges.Set ( 0.0 )
self.lowdinCharges = Real1DArray.WithExtent ( self.numberOfQCAtoms ) ; self.lowdinCharges.Set ( 0.0 )
self.lowdinSpins = Real1DArray.WithExtent ( self.numberOfQCAtoms ) ; self.lowdinSpins.Set ( 0.0 )
self.mullikenCharges = Real1DArray.WithExtent ( self.numberOfQCAtoms ) ; self.mullikenCharges.Set ( 0.0 )
self.mullikenSpins = Real1DArray.WithExtent ( self.numberOfQCAtoms ) ; self.mullikenSpins.Set ( 0.0 )
# . Orbital data.
self.H**O = -1
self.LUMO = -1
self.orbitalEnergies = []
# . NB state.
self.nbState = nbState
return self
def FromOptions(selfClass,
alphas,
gradientsAlpha,
hessianAlpha,
minimumCoefficient,
numberOfSets=1):
"""Constructor from options."""
self = selfClass()
self.alphas = alphas
self.gradientsAlpha = gradientsAlpha
self.hessianAlpha = hessianAlpha
self.minimumCoefficient = minimumCoefficient
self.numberOfSets = numberOfSets
self.numberOfVariables = len(self.alphas)
self.numberOfVariablesPerSet = self.numberOfVariables // self.numberOfSets
self.work = Real1DArray.WithExtent(self.numberOfVariables)
self.workA = Real1DArray.WithExtent(self.numberOfVariables)
self.workS = Real1DArray.WithExtent(self.numberOfVariables)
self.workT = Real1DArray.WithExtent(self.numberOfVariables)
return self
def CovarianceMatrix(*arguments, **keywordArguments):
"""Calculate the covariance matrix for selected particles."""
# . Initialization.
covariance = None
# . Get the trajectory and associated system data.
(system, trajectories) = _GetSystemAndTrajectoriesFromArguments(*arguments)
# . Get the selection and the size of the problem.
selection = keywordArguments.pop("selection", None)
if selection is None:
selection = Selection.FromIterable(range(len(system.atoms)))
n = 3 * len(selection)
# . Get the average positions.
averagePositions = keywordArguments.pop("averagePositions", None)
if averagePositions is None:
averagePositions = AveragePositions(trajectories, selection=selection)
_CheckForUnknownOptions(keywordArguments)
# . Continue processing.
if (n > 0) and (averagePositions is not None):
# . Allocate space.
covariance = SymmetricMatrix.WithExtent(n)
covariance.Set(0.0)
displacement = Real1DArray.WithExtent(n)
displacement.Set(0.0)
# . Loop over trajectory frames.
numberFrames = 0
for trajectory in trajectories:
trajectory.ReadHeader()
while trajectory.RestoreOwnerData():
frame = system.coordinates3
for (p, i) in enumerate(selection):
displacement[3 * p] = frame[i, 0] - averagePositions[p, 0]
displacement[3 * p +
1] = frame[i, 1] - averagePositions[p, 1]
displacement[3 * p +
2] = frame[i, 2] - averagePositions[p, 2]
for i in range(n):
dI = displacement[i]
for j in range(i + 1):
covariance[i, j] += (dI * displacement[j])
trajectory.ReadFooter()
trajectory.Close()
numberFrames += len(trajectory)
# . Scale.
if numberFrames > 0: covariance.Scale(1.0 / float(numberFrames))
return covariance
def GetPMF(self):
"""Calculate the PMF."""
if (self.reducedHistogram is not None) and (self.reducedProbabilities
is not None):
pmf = Real1DArray.WithExtent(self.reducedHistogram.bins)
pmf.Set(0.0)
self.reducedProbabilities.CopyTo(pmf)
pmf.Ln()
pmf.Scale(-self.temperatureFactor)
v = min(pmf)
pmf.AddScalar(-v)
self.pmf = pmf
def _GetHardSphereRadii(atoms):
"""Get the hard-sphere radii for the atoms."""
hsradii = Real1DArray.WithExtent(len(atoms))
hsradii.Set(0.0)
atomicNumbers = atoms.GetItemAttributes("atomicNumber")
for (i, atomicNumber) in enumerate(atomicNumbers):
try:
hsradii[i] = _HSRADII[atomicNumber]
except:
raise KeyError("Hard-sphere radius for element " +
PeriodicTable.Symbol(atomicNumber) + " unknown.")
return hsradii
def DefineWeights ( self ):
"""Define atom weights - use masses by default."""
self.atomWeights = self.system.atoms.GetItemAttributes ( "mass" )
if self.nvariables > 0:
self.variableWeights = Real1DArray.WithExtent ( self.nvariables )
self.variableWeights.Set ( 0.0 )
if self.freeAtoms is None: indices = range ( len ( self.system.atoms ) )
else: indices = self.freeAtoms
n = 0
for iatom in indices:
w = math.sqrt ( self.atomWeights[iatom] )
for j in range ( 3 ):
self.variableWeights[n] = w
n += 1
def FindMaxima(self, computeStructures=False):
"""Find maxima along the path."""
if self.imageSpline is not None:
if self.functionSplineA is None: self.BuildFunctionSplines()
self.maximaA = self.functionSplineA.FindMaxima()
self.maximaI = self.functionSplineI.FindMaxima()
if computeStructures:
structures = []
for (s, fs) in self.maximaI:
v = Real1DArray.WithExtent(
self.imageSpline.NumberOfSplines())
v.Set(0.0)
self.imageSpline.Evaluate(s, f=v)
structures.append((s, fs, v))
self.maximaIStructures = structures
def WriteBlock(self):
"""Write a block of data."""
if self.current > 0:
# . The following is a fudge until slicing is handled properly.
if self.current == self.blockSize: outdata = self.data
else:
outdata = Real1DArray.WithExtent(self.current * self.rank)
for i in range(len(outdata)):
outdata[i] = self.data[i]
Pickle(
os.path.join(
self.path,
_BlockPrefix + "{:d}".format(self.blocks) + _BlockPostfix),
outdata)
# . This is what it should be.
# Pickle ( os.path.join ( self.path, _BlockPrefix + "{:d}".format ( self.blocks ) + _BlockPostfix, self.data[0:self.current*self.rank] )
self.blocks += 1
self.current = 0
def WriteHeader(self, pressure=None, temperature=None):
"""Write the trajectory header."""
# . Check for soft constraints.
self.hasSoftConstraints = hasattr(
self.owner.energyModel, "softConstraints") and (len(
self.owner.energyModel.softConstraints) > 0)
# . Check the volume option.
self.hasVolume = self.hasVolume and hasattr(self.owner, "symmetry")
# . Check that there will be data on the trajectory.
if not (self.hasPotentialEnergy or self.hasSoftConstraints
or self.hasVolume):
raise ValueError("A soft-constraint trajectory contains no data.")
# . Initialization.
labels = []
models = []
# . Potential energy and volume.
if self.hasPotentialEnergy: labels.append("Potential Energy")
if self.hasVolume: labels.append("Volume")
# . Soft constraints.
if self.hasSoftConstraints:
self.softConstraintLabels = sorted(
self.owner.energyModel.softConstraints)
for label in self.softConstraintLabels:
models.append(
self.owner.energyModel.softConstraints[label].energyModel)
labels.extend(self.softConstraintLabels)
# . Set up the header.
header = {
"labels": labels,
"hasPotentialEnergy": self.hasPotentialEnergy,
"hasVolume": self.hasVolume,
"softConstraintEnergyModels": models
}
# . Optional information.
if pressure is not None: header["pressure"] = pressure
if temperature is not None: header["temperature"] = temperature
# . Write out.
Pickle(os.path.join(self.path, _HeaderName + _BlockPostfix), header)
# . Setup the block for output.
self.rank = len(labels)
self.data = Real1DArray.WithExtent(self.rank * self.blockSize)
def ParseCharges(self):
"""Parse charges from a charge analysis."""
if (self.natoms > 0):
nall = self.natoms + len(self.dummies)
q = Real1DArray.WithExtent(self.natoms)
q.Set(0.0)
i = -1
n = -1
for iblock in range((nall + 4) // 5):
self.GetLine() # Blank line.
self.GetLine() # Atom heading.
line = self.GetLine()
tokens = line[7:].split()
for token in tokens:
n += 1
if n not in self.dummies:
i += 1
q[i] = float(token)
return q
else:
return None
def GetItemAttributes(self,
attributeLabel,
asDictionary=False,
selection=None):
"""Return a sequence of item attributes."""
# . Initialization.
data = None
if (attributeLabel
in Atom.defaultAttributes) or (attributeLabel
in Element.defaultAttributes):
if selection is None: indices = range(len(self))
else: indices = selection
if indices is not None:
# . Use a dictionary for non-default values only.
if asDictionary:
data = {}
if attributeLabel in Atom.defaultAttributes:
defaultValue = Atom.defaultAttributes[attributeLabel]
else:
defaultValue = Element.defaultAttributes[
attributeLabel]
for i in indices:
value = getattr(self[i], attributeLabel)
if value != defaultValue: data[i] = value
# . Use a sequence for all values.
else:
attribute = getattr(self[0], attributeLabel)
# . Float attribute.
if isinstance(attribute, (float)):
data = Real1DArray.WithExtent(len(indices))
for (i, index) in enumerate(indices):
data[i] = getattr(self[index], attributeLabel)
# . Other attribute.
else:
data = []
for i in indices:
data.append(getattr(self[i], attributeLabel))
return data
def __init__ ( self, system, trajectory, **keywordArguments ):
"""Constructor."""
# . Set defaults for all options.
for ( key, value ) in self.__class__.attributes.iteritems ( ): setattr ( self, key, value )
# . Set values of keyword arguments.
for ( key, value ) in keywordArguments.iteritems ( ): setattr ( self, key, value )
# . Define the system geometry object function.
self.objectiveFunction = SystemGeometryObjectiveFunction.FromSystem ( system )
# . Define the trajectory - a check should be made here to ensure that the trajectory is a direct access one with coordinates!
# . Reading and writing the header/footer is not required but maybe should be included for completeness?
self.trajectory = trajectory
# . Get some scratch space.
self.g = Real1DArray.WithExtent ( self.objectiveFunction.NumberOfVariables ( ) )
self.gd = Real1DArray.WithExtent ( self.objectiveFunction.NumberOfVariables ( ) + self.NumberOfVariables ( ) )
self.x = Real1DArray.WithExtent ( self.objectiveFunction.NumberOfVariables ( ) )
self.x0 = Real1DArray.WithExtent ( self.objectiveFunction.NumberOfVariables ( ) )
self.xn = Real1DArray.WithExtent ( self.objectiveFunction.NumberOfVariables ( ) )
self.y = Real1DArray.WithExtent ( self.objectiveFunction.NumberOfVariables ( ) )
self.g.Set ( 0.0 )
self.gd.Set ( 0.0 )
self.x.Set ( 0.0 )
self.x0.Set ( 0.0 )
self.xn.Set ( 0.0 )
self.y.Set ( 0.0 )
# . Get the first structure on the trajectory.
self.trajectory.RestoreOwnerData ( index = 0 )
self.objectiveFunction.VariablesGet ( self.x0 )
# . Make the first structure the reference structure.
# . It is assumed that the remaining structures on the trajectory are already
# . orientated with respect to this one. This is the case for trajectories
# . from linear-interpolation or expansion or previous SAW calculations but
# . may not be otherwise.
if self.removeRotationTranslation: self.objectiveFunction.RemoveRotationTranslation ( reference = self.objectiveFunction.system.coordinates3 )
# . Get the last structure on the trajectory.
self.trajectory.RestoreOwnerData ( index = self.trajectory.frames - 1 )
self.objectiveFunction.VariablesGet ( self.xn )
self.trajectories = []
def CoordinateFluctuations(*arguments, **keywordArguments):
"""Calculate the coordinate fluctuations for selected particles."""
# . Initialization.
fluctuations = None
# . Get the trajectory and associated system data.
(system, trajectories) = _GetSystemAndTrajectoriesFromArguments(*arguments)
# . Get the selection and the size of the problem.
selection = keywordArguments.pop("selection", None)
if selection is None:
selection = Selection.FromIterable(range(len(system.atoms)))
n = len(selection)
# . Get the average positions.
averagePositions = keywordArguments.pop("averagePositions", None)
if averagePositions is None:
averagePositions = AveragePositions(trajectories, selection=selection)
# . Various other options.
anisotropic = keywordArguments.pop("anisotropic", False)
asBFactors = keywordArguments.pop("asBFactors", False)
_CheckForUnknownOptions(keywordArguments)
# . Continue processing.
if (n > 0) and (averagePositions is not None):
# . Allocate space.
displacement = Coordinates3.WithExtent(n)
if anisotropic: fluctuations = Real2DArray.WithExtents(n, 6)
else: fluctuations = Real1DArray.WithExtent(n)
displacement.Set(0.0)
fluctuations.Set(0.0)
# . Loop over trajectory frames.
numberFrames = 0
for trajectory in trajectories:
trajectory.ReadHeader()
while trajectory.RestoreOwnerData():
frame = system.coordinates3
if anisotropic:
for (p, i) in enumerate(selection):
dx = frame[i, 0] - averagePositions[p, 0]
dy = frame[i, 1] - averagePositions[p, 1]
dz = frame[i, 2] - averagePositions[p, 2]
fluctuations[p, 0] += dx * dx
fluctuations[p, 1] += dy * dx
fluctuations[p, 2] += dy * dy
fluctuations[p, 3] += dz * dx
fluctuations[p, 4] += dz * dy
fluctuations[p, 5] += dz * dz
else:
for (p, i) in enumerate(selection):
fluctuations[p] += ( ( frame[i,0] - averagePositions[p,0] )**2 + \
( frame[i,1] - averagePositions[p,1] )**2 + \
( frame[i,2] - averagePositions[p,2] )**2 )
trajectory.ReadFooter()
trajectory.Close()
numberFrames += len(trajectory)
# . Scale.
if numberFrames > 0: fluctuations.Scale(1.0 / float(numberFrames))
# . Convert to B-factors if necessary.
if asBFactors:
conversionFactor = 8.0 * math.pi**2
if not anisotropic: conversionFactor /= 3.0
fluctuations.Scale(conversionFactor)
# . Finish up.
return fluctuations
def JaguarBondOrders(infile,
outfile,
bondOrdertolerance=_DEFAULTBONDORDERTOLERANCE,
chargetolerance=_DEFAULTCHARGETOLERANCE,
log=logFile,
QCROSS=False):
"""Calculate bond orders given Jaguar input and output files."""
# . Parse the input file.
infile = JaguarInputFileReader(infile)
infile.Parse()
infile.Summary(log=logFile)
# . Parse the output file.
outfile = JaguarOutputFileReader(outfile)
outfile.Parse()
outfile.Summary(log=logFile)
# . Get data from the files.
# . Input.
atomicNumbersi = getattr(infile, "atomicNumbers", None)
coordinates3 = getattr(infile, "coordinates3", None)
orbitalsets = getattr(infile, "orbitalsets", None)
# . Output.
atomicNumberso = getattr(outfile, "atomicNumbers", None)
nfunctions = getattr(outfile, "nfunctions", None)
overlap = getattr(outfile, "overlap", None)
# . Check for coordinates.
if coordinates3 is None:
raise ValueError("The coordinate data is missing from the input file.")
# . Check the orbital data.
QOK = (orbitalsets is not None) and (len(orbitalsets) > 0)
if QOK:
if (len(orbitalsets) == 1) and ("" in orbitalsets):
spinDensitiesRESTRICTED = True
elif (len(orbitalsets)
== 2) and ("alpha" in orbitalsets) and ("beta" in orbitalsets):
spinDensitiesRESTRICTED = False
else:
QOK = False
if not QOK: raise ValueError("Invalid orbital data on input file.")
if spinDensitiesRESTRICTED: nbasisi = infile.orbitalsets[""][1]
else: nbasisi = infile.orbitalsets["alpha"][1]
# . Check the overlap.
if (overlap is None):
raise ValueError("The overlap matrix is missing from the output file.")
nbasiso = overlap.Dimension()
# . Check the array giving the number of functions per atom.
# print nfunctions, len ( nfunctions ), len ( atomicNumberso ), sum ( nfunctions ), nbasiso
if (nfunctions is None) or (len(nfunctions) != len(atomicNumberso) or
(sum(nfunctions) != nbasiso)):
raise ValueError(
"Basis function data on the output file is missing or invalid.")
# . Create the function index array.
findices = []
first = 0
last = 0
for f in nfunctions:
last += f
findices.append((first, last))
first += f
# . Check for compatibility between the data.
QOK = (atomicNumbersi is not None) and (atomicNumberso is not None) and (
len(atomicNumbersi) == len(atomicNumberso)) and (nbasisi == nbasiso)
if QOK:
for (i, j) in zip(atomicNumbersi, atomicNumberso):
if i != j:
QOK = False
break
if not QOK:
raise ValueError(
"The systems on the input and output files are incompatible.")
# . Set the keys for the calculation.
if spinDensitiesRESTRICTED: keys = [""]
else: keys = ["alpha", "beta"]
# . Get the densities multiplied by the overlap.
ps = {}
for key in keys:
p = _MakeDensity(orbitalsets[key])
# p.Print ( title = "**1**" )
result = Real2DArray.WithExtents(nbasisi, nbasisi)
result.Set(999.0)
p.PostMultiply(overlap, result)
# overlap.Print ( title = "**2**" )
# result.Print ( title = "**3**" )
ps[key] = result
# f = STOP
# . Scale ps correctly for the spin-restricted case.
if spinDensitiesRESTRICTED: ps[""].Scale(2.0)
# . If cross terms are not required condense the ps matrices.
if (not QCROSS) and (not spinDensitiesRESTRICTED):
tps = ps.pop(keys[0])
for key in keys[1:]:
tps.AddScaledMatrix(1.0, ps[key])
ps = {"": tps}
keys = [""]
# . Get the bond-orders.
bondOrders = {}
for key1 in keys:
for key2 in keys:
bondOrders[(key1, key2)] = _MakeBondOrders(ps[key1], ps[key2],
findices)
# . Make the total bond-order if necessary.
bokeys = bondOrders.keys()
if len(bokeys) > 1:
bokeys.sort()
tbo = Clone(bondOrders[bokeys[0]])
for key in bokeys[1:]:
tbo.AddScaledMatrix(1.0, bondOrders[key])
tkey = ("", "")
bokeys.append(tkey)
bondOrders[tkey] = tbo
# . Compute the electronic contribution to the Mulliken charges.
qmulliken = Real1DArray.WithExtent(len(atomicNumbersi))
qmulliken.Set(0.0)
for key in keys:
_MakeElectronicMullikenCharges(ps[key], findices, qmulliken)
# . Determine atom valencies.
free = Real1DArray.WithExtent(len(atomicNumbersi))
free.Set(0.0)
valencies = Real1DArray.WithExtent(len(atomicNumbersi))
valencies.Set(0.0)
tbo = bondOrders[("", "")]
for i in range(len(atomicNumbersi)):
valencies[i] = (-2.0 * qmulliken[i]) - tbo[i, i]
totalbo = 0.0
for j in range(len(atomicNumbersi)):
totalbo += tbo[i, j]
free[i] = (-2.0 * qmulliken[i]) - totalbo
# . Add in the core contributions to the Mulliken charges.
for (i, q) in enumerate(atomicNumbersi):
qmulliken[i] += float(q)
if outfile.QECP:
for (i, q) in enumerate(outfile.ecpelectrons):
qmulliken[i] -= float(q)
# . Output the results.
if LogFileActive(log):
# . Get the spin label.
if spinDensitiesRESTRICTED: spinlabel = "Spin Restricted"
else: spinlabel = "Spin Unrestricted"
# . Create the atom names.
atomnames = []
for (i, n) in enumerate(atomicNumbersi):
atomnames.append(PeriodicTable.Symbol(n, index=i + 1))
# . Atom data.
columns = [10, 20, 20, 20]
if not spinDensitiesRESTRICTED: columns.append(20)
table = log.GetTable(columns=columns)
table.Start()
table.Title("Atom Data (" + spinlabel + ")")
table.Heading("Atom")
table.Heading("Charge")
table.Heading("Self Bond Order")
table.Heading("Valence")
if not spinDensitiesRESTRICTED: table.Heading("Free Valence")
for (i, ni) in enumerate(atomnames):
table.Entry(ni)
table.Entry("{:.3f}".format(qmulliken[i]))
table.Entry("{:.3f}".format(tbo[i, i]))
table.Entry("{:.3f}".format(valencies[i]))
if not spinDensitiesRESTRICTED:
table.Entry("{:.3f}".format(free[i]))
table.Stop()
# . Bond orders.
for key in bokeys:
orders = bondOrders[key]
table = log.GetTable(columns=[10, 10, 20, 20])
table.Start()
if key == ("", ""): table.Title("Total Bond Orders")
else:
table.Title(key[0].title() + "/" + key[1].title() +
" Bond Orders")
table.Heading("Atom 1")
table.Heading("Atom 2")
table.Heading("Order")
table.Heading("Distance")
for (i, ni) in enumerate(atomnames):
for (j, nj) in enumerate(atomnames[0:i]):
b = orders[i, j]
if math.fabs(b) > bondOrdertolerance:
table.Entry(ni)
table.Entry(nj)
table.Entry("{:.3f}".format(b))
table.Entry("{:.3f}".format(coordinates3.Distance(
i, j)))
table.Stop()
# . Checks on the calculation.
# . Free valence.
if spinDensitiesRESTRICTED:
deviation = free.AbsoluteMaximum()
if deviation > chargetolerance:
log.Paragraph(
"Warning: the largest deviation between the free valence values and zero is {:.3f}."
.format(deviation))
# . Total charge.
deviation = math.fabs(qmulliken.Sum() - float(infile.charge))
if deviation > chargetolerance:
log.Paragraph(
"Warning: the total charge deviates from the formal charge by {:.3f}."
.format(deviation))
# . Check for a valid reference set of Mulliken charges.
qreference = getattr(outfile, "qmulliken", None)
if (qreference is not None) and (len(qreference)
== len(atomicNumbersi)):
qmulliken.AddScaledArray(-1.0, qreference)
deviation = qmulliken.AbsoluteMaximum()
if deviation > chargetolerance:
log.Paragraph(
"Warning: the largest deviation between calculated and read Mulliken charges is {:.3f}."
.format(deviation))
# . Finish up.
return bondOrders
def QuasiHarmonic_SystemGeometry(system,
log=logFile,
modify=None,
temperature=300.0,
title="Quasi-Harmonic Frequencies (cm^(-1))",
trajectories=None):
"""Determine the quasi-harmonic modes for a system."""
# . Initialization.
state = None
# . Determine if any atoms are fixed.
hc = system.hardConstraints
if (hc is not None) and (hc.fixedAtoms
is not None) and (len(hc.fixedAtoms) > 0):
fixedAtoms = hc.fixedAtoms
else:
fixedAtoms = None
# . Get the covariance matrix.
covariance = CovarianceMatrix(trajectories, selection=fixedAtoms)
# . Proceed with the analysis.
if covariance is not None:
# . Get some options.
if modify is None: modopt = None
else: modopt = modify.upper()
# . Mass-weight the covariance matrix.
# . Weights are square roots of masses.
of = SystemGeometryObjectiveFunction.FromSystem(system)
of.DefineWeights()
n = of.NumberOfVariables()
for i in range(n):
wI = of.variableWeights[i]
for j in range(i + 1):
wJ = of.variableWeights[j]
covariance[i, j] *= (wI * wJ)
# . Get the mass-weighted rotation-translation vectors and count their number.
of.RemoveRotationTranslation()
if of.linearScalars is None: nrtmodes = 0
else: nrtmodes = len(of.linearScalars)
# . Modify the Hessian.
if modopt in _MODIFYOPTIONS:
if modopt == "PROJECT":
covariance.ProjectOutVectors(of.linearVectors)
elif modopt == "RAISE":
covariance.Raise(of.linearVectors, 0.0)
# . Diagonalization.
eigenValues = Real1DArray.WithExtent(n)
eigenValues.Set(0.0)
eigenVectors = Real2DArray.WithExtents(n, n)
eigenVectors.Set(0.0)
covariance.Diagonalize(eigenValues, eigenVectors)
# . Convert eigenvalues to frequencies.
conversionFactor = math.sqrt(_TO_KJMOL * temperature) * _TO_WAVENUMBERS
numberZero = 0
for (i, e) in enumerate(eigenValues):
eAbs = math.fabs(e)
if eAbs <= _QHTolerance:
f = 0.0
numberZero += 1
else:
f = math.sqrt(1.0 / eAbs) * conversionFactor
if e < 0.0: f *= -1.0
eigenValues[i] = f
# . Un-mass-weight the modes.
for r in range(n):
w = 1.0 / of.variableWeights[r]
for c in range(n):
eigenVectors[r, c] *= w
# . Reverse in place (excluding zero modes).
temporary = Real1DArray.WithExtent(n)
for i in range((n - numberZero) // 2):
# . Indices.
lower = i + numberZero
upper = n - i - 1
# . Eigenvalues.
e = eigenValues[upper]
eigenValues[upper] = eigenValues[lower]
eigenValues[lower] = e
# . Eigenvectors.
for j in range(n):
temporary[j] = eigenVectors[j, upper]
for j in range(n):
eigenVectors[j, upper] = eigenVectors[j, lower]
for j in range(n):
eigenVectors[j, lower] = temporary[j]
# . Do some printing.
if LogFileActive(log):
table = log.GetTable(columns=_NFREQUENCYCOLUMNS *
[_FREQUENCYWIDTHS])
table.Start()
table.Title(title)
for f in eigenValues:
table.Entry(_FREQUENCYFORMAT.format(f))
table.Stop()
# . Save all data.
state = NormalModeState(dimension=n,
freeAtoms=of.freeAtoms,
frequencies=eigenValues,
modes=eigenVectors,
nrtmodes=nrtmodes,
weights=of.variableWeights)
system.configuration.SetTemporaryAttribute("qhState", state)
# . Finish up.
return state
def NormalModes_SystemGeometry(system,
hessian=None,
log=logFile,
modify=None,
title="Harmonic Frequencies (cm^(-1))"):
"""Determine the normal modes for a system."""
# . Get some options.
if modify is None: modopt = None
else: modopt = modify.upper()
# . Get the Hessian with mass-weighting.
of = SystemGeometryObjectiveFunction.FromSystem(system)
of.DefineWeights()
n = of.NumberOfVariables()
if hessian is None:
x = Real1DArray.WithExtent(n)
x.Set(0.0)
of.VariablesGet(x)
hessian = of.NumericalHessian(x)
# . Get the mass-weighted rotation-translation vectors and count their number.
of.RemoveRotationTranslation()
if of.linearScalars is None: nrtmodes = 0
else: nrtmodes = len(of.linearScalars)
# . Modify the Hessian.
if modopt in _MODIFYOPTIONS:
if modopt == "PROJECT": hessian.ProjectOutVectors(of.linearVectors)
elif modopt == "RAISE":
hessian.Raise(of.linearVectors, _RAISEEIGENVALUE)
# . Diagonalization.
# . Maybe should save hessian here as it is destroyed by the diagonalization.
eigenvalues = Real1DArray.WithExtent(n)
eigenvalues.Set(0.0)
eigenvectors = Real2DArray.WithExtents(n, n)
eigenvectors.Set(0.0)
hessian.Diagonalize(eigenvalues, eigenvectors)
# . Convert eigenvalues to frequencies.
for (i, e) in enumerate(eigenvalues):
f = math.sqrt(math.fabs(e)) * _TO_WAVENUMBERS
if e < 0.0: f *= -1.0
eigenvalues[i] = f
# . Un-mass-weight the modes.
for r in range(n):
w = 1.0 / of.variableWeights[r]
for c in range(n):
eigenvectors[r, c] *= w
# . Do some printing.
if LogFileActive(log):
table = log.GetTable(columns=_NFREQUENCYCOLUMNS * [_FREQUENCYWIDTHS])
table.Start()
table.Title(title)
for f in eigenvalues:
table.Entry(_FREQUENCYFORMAT.format(f))
table.Stop()
# . Save all data.
state = NormalModeState(dimension=n,
freeAtoms=of.freeAtoms,
frequencies=eigenvalues,
modes=eigenvectors,
nrtmodes=nrtmodes,
weights=of.variableWeights)
system.configuration.SetTemporaryAttribute("nmState", state)
# . Finish up.
return state
def GrowingStringInitialPath(system, npoints, point0, pointn, path,
**keywordArguments):
"""Use a \"growing string\" method for generating an initial path."""
# . Get some options.
log = keywordArguments.pop("log", logFile)
sequence = keywordArguments.pop("sequence", "Forward").lower()
# . Get the number of points.
npoints = max(npoints, 2)
# . Check for fixed atoms.
QFIXED = (system.hardConstraints is not None) and (
system.hardConstraints.NumberOfFixedAtoms() > 0)
# . Save the current system coordinates.
temporary = Clone(system.coordinates3)
# . Create the trajectory and write the first frame.
trajectory = SystemGeometryTrajectory(path, system, mode="w")
trajectory.WriteFrame(point0, frame=0)
# . Get the first and last energies.
energies = {}
point0.CopyTo(system.coordinates3)
energies[0] = system.Energy(log=log)
pointn.CopyTo(system.coordinates3)
if not QFIXED: system.coordinates3.Superimpose(point0)
energies[npoints - 1] = system.Energy(log=log)
# . Save the last point.
trajectory.WriteFrame(system.coordinates3, frame=npoints - 1)
# . Generate intermediate points.
if npoints > 2:
# . Set up the optimizer.
algorithm = keywordArguments.pop("optimizer", LBFGSMinimizer)
options = dict(_MinimizerOptions)
options.update(keywordArguments)
optimizer = algorithm(**options)
optimizer.Summary(log=log)
# . Set up the objective function.
of = SystemGeometryObjectiveFunction.FromSystem(system)
# . Get variables for the first and last points and the tangent constraint.
first = Real1DArray.WithExtent(of.nvariables)
last = Real1DArray.WithExtent(of.nvariables)
tangent = Real1DArray.WithExtent(of.nvariables)
# . Save the last point (given it is already in system.coordinates3).
of.VariablesGet(last)
# . Save the first point.
point0.CopyTo(system.coordinates3)
of.VariablesGet(first)
# . Generate the sequence over which iterations are to occur.
sequenceData = []
if sequence == "alternate":
for i in range((npoints - 2) // 2):
sequenceData.append(
(first, last, i + 1, npoints - 2 - (2 * i)))
sequenceData.append(
(last, first, npoints - 2 - i, npoints - 2 - (2 * i + 1)))
if (npoints - 2) % 2 != 0:
sequenceData.append((first, last, (npoints - 2) // 2 + 1, 1))
elif sequence == "backward":
for i in range(npoints - 2):
sequenceData.append(
(last, first, npoints - 2 - i, npoints - 2 - i))
elif sequence == "forward":
for i in range(npoints - 2):
sequenceData.append((first, last, i + 1, npoints - 2 - i))
else:
raise ArgumentError("Unknown sequence option - " + sequence + ".")
# . Loop over points.
for (start, stop, index, remainder) in sequenceData:
# . Get the new point to optimize and the tangent constraint.
stop.CopyTo(tangent)
tangent.AddScaledArray(-1.0, start)
start.AddScaledArray(1.0 / float(remainder + 1), tangent)
tangent.Normalize()
# . Set up the object function.
of.RemoveRotationTranslation(reference=point0)
of.AddLinearConstraint(tangent)
of.VariablesPut(start)
# . Minimize and save the point.
optimizer.Iterate(of, log=log)
of.VariablesGet(start)
energies[index] = system.Energy(log=log)
trajectory.WriteFrame(system.coordinates3, frame=index)
# . Finish up.
system.coordinates3 = temporary
trajectory.Close()
# . Output.
if LogFileActive(log):
table = log.GetTable(columns=[30, 20])
table.Start()
table.Title("Growing String Structure Energies")
table.Heading("Structure")
table.Heading("Energy")
keys = energies.keys()
keys.sort()
for key in keys:
table.Entry(repr(key))
table.Entry("{:.3f}".format(energies[key]))
table.Stop()
def VariablesAllocate(self):
"""Return an object to hold the variables."""
variables = Real1DArray.WithExtent(self.numberOfVariables)
variables.Set(0.0)
return variables
def ParseGuessSection(self, line):
"""Parse the guess section."""
# . Get the terminator as the opening character of the current line.
terminator = line[0:1]
# . Get the guess basis.
words = line.split(None, 1)
if len(words) > 1:
tokens = words[1].split("=", 1)
if (len(tokens) > 1) and (tokens[0] == "basgss"):
guessbasis = tokens[1].strip()
# . Initialization.
coefficients = None
nbasis = None
orbitals = None
orbitalsets = {}
key = ""
nwarnings0 = self.nwarnings
# . Loop until an end of section is reached
while True:
items = self.GetTokens()
# . The end found.
if (len(items) == 1) and (items[0] == terminator):
break
# . An orbital set header.
elif (len(items) > 2) and (items[-2]
== "Molecular") and (items[-1]
== "Orbitals"):
key = " ".join(items[0:-2])
orbitals = None
# . An orbital line.
elif ("Orbital" in items):
# . Orbital data.
if "Energy" in items:
energy = float(items[items.index("Energy") + 1])
else:
energy = 0.0
if "Occupation" in items:
occupancy = float(items[items.index("Occupation") + 1])
else:
occupancy = 0.0
if (nbasis is None) and (coefficients is not None):
nbasis = len(coefficients)
coefficients = []
# . Orbital set data.
if orbitals is None: orbitals = []
orbitals.append((energy, occupancy, coefficients))
# . Orbital collection data.
if key is not None:
if key in orbitalsets:
self.Warning("Orbital sets with duplicate names.",
False)
else:
orbitalsets[key] = orbitals
key = None
# . A coefficient line.
elif (len(items) > 0) and (coefficients is not None):
for item in items:
coefficients.append(float(item))
if (nbasis is not None) and (len(coefficients) > nbasis):
self.Warning(
"There are orbitals with differing numbers of coefficients.",
False)
# . Other lines.
else:
self.Warning("Unable to interpret guess section line.", False)
# . Save the data if there have been no warnings.
if (nwarnings0 == self.nwarnings) and (nbasis is not None):
# . Initialization.
self.orbitalsets = {}
# . Process each of the orbital sets in turn.
for (key, orbitals) in orbitalsets.iteritems():
norbitals = len(orbitals)
energies = Real1DArray.WithExtent(norbitals)
occupancies = Real1DArray.WithExtent(norbitals)
vectors = Real2DArray.WithExtents(nbasis, norbitals)
for (i, (energy, occupancy,
coefficients)) in enumerate(orbitals):
energies[i] = energy
occupancies[i] = occupancy
for (j, v) in enumerate(coefficients):
vectors[j, i] = v
self.orbitalsets[key.lower()] = (norbitals, nbasis, energies,
occupancies, vectors)