File List

Here is a list of all files with brief descriptions:

[detail level 123456]

▼ builddir
▼ csg
► src
► libcsg
votca_csg_config.h
▼ tools
► include
► votca
► tools
votca_tools_config.h
► src
► libtools
gitversion.h
▼ xtp
► include
► votca
► xtp
votca_xtp_config.h
▼ csg
▼ include
► votca
► csg
► potentialfunctions
potentialfunction.h
potentialfunctioncbspl.h
potentialfunctionlj126.h
potentialfunctionljg.h
basebead.h
bead.h
beadlist.h
beadmotif.h
beadmotifalgorithms.h
beadmotifconnector.h
beadpair.h
beadstructure.h
beadstructurealgorithms.h
beadtriple.h
boundarycondition.h
cgengine.h
cgmoleculedef.h
cgobserver.h
csgapplication.h
exclusionlist.h
fileformatfactory.h
imcio.h
interaction.h
map.h
molecule.h
moleculeitem.h
nblist.h
nblist_3body.h
nblistgrid.h
nblistgrid_3body.h
nematicorder.h
openbox.h
orthorhombicbox.h
pairlist.h
pdbwriter.h
residue.h
topology.h
topologymap.h
topologyreader.h
trajectoryreader.h
trajectorywriter.h
triclinicbox.h
triplelist.h
units.h
version.h
xyzreader.h
xyzwriter.h
▼ share
► template
template_serial.cc
template_threaded.cc
▼ src
► csg_boltzmann
analysistool.h
bondedstatistics.cc
bondedstatistics.h
main.cc
stdanalysis.cc
stdanalysis.h
tabulatedpotential.cc
tabulatedpotential.h
► csgapps
► fluctuations
fluctuations.cc
► orientcorr
orientcorr.cc
► part_dist
part_dist.cc
► partial_rdf
partial_rdf.cc
rdf_calculator.cc
rdf_calculator.h
► radii
radii.cc
► sphericalorder
sphericalorder.cc
► traj_force
traj_force.cc
traj_force.h
► libcsg
► modules
► io
dlpolytopologyreader.cc
dlpolytopologyreader.h
dlpolytrajectoryreader.cc
dlpolytrajectoryreader.h
dlpolytrajectorywriter.cc
dlpolytrajectorywriter.h
gmxtopologyreader.cc
gmxtopologyreader.h
gmxtrajectoryreader.cc
gmxtrajectoryreader.h
gmxtrajectorywriter.cc
gmxtrajectorywriter.h
groreader.cc
groreader.h
growriter.cc
growriter.h
h5mdtrajectoryreader.cc
h5mdtrajectoryreader.h
lammpsdatareader.cc
lammpsdatareader.h
lammpsdumpreader.cc
lammpsdumpreader.h
lammpsdumpwriter.cc
lammpsdumpwriter.h
pdbreader.cc
pdbreader.h
pdbwriter.cc
xmltopologyreader.cc
xmltopologyreader.h
xyzreader.cc
xyzwriter.cc
► potentialfunctions
potentialfunction.cc
potentialfunctioncbspl.cc
potentialfunctionlj126.cc
potentialfunctionljg.cc
beadlist.cc
beadmotif.cc
beadmotifalgorithms.cc
beadmotifconnector.cc
beadstructure.cc
beadstructurealgorithms.cc
boundarycondition.cc
cgengine.cc
cgmoleculedef.cc
csgapplication.cc
exclusionlist.cc
imcio.cc
map.cc
molecule.cc
nblist.cc
nblist_3body.cc
nblistgrid.cc
nblistgrid_3body.cc
nematicorder.cc
openbox.cc
orthorhombicbox.cc
topology.cc
topologymap.cc
topologyreader.cc
trajectoryreader.cc
trajectorywriter.cc
triclinicbox.cc
version.cc
► tools
csg_density.cc
csg_dlptopol.cc
csg_dump.cc
csg_fmatch.cc
csg_fmatch.h
csg_gmxtopol.cc
csg_imc_solve.cc
csg_imc_solve.h
csg_map.cc
csg_property.cc
csg_resample.cc
csg_reupdate.cc
csg_reupdate.h
csg_stat.cc
csg_stat_imc.cc
csg_stat_imc.h
▼ tools
▼ include
► votca
► tools
akimaspline.h
application.h
average.h
calculator.h
colors.h
constants.h
correlate.h
crosscorrelate.h
cubicspline.h
datacollection.h
edge.h
edgecontainer.h
eigen.h
eigenio_matrixmarket.h
eigensystem.h
elements.h
filesystem.h
floatingpointcomparison.h
getline.h
globals.h
graph.h
graph_bf_visitor.h
graph_df_visitor.h
graphalgorithm.h
graphdistvisitor.h
graphnode.h
graphvisitor.h
histogram.h
histogramnew.h
identity.h
lexical_cast.h
linalg.h
linspline.h
mutex.h
name.h
NDimVector.h
objectfactory.h
optionshandler.h
property.h
propertyiomanipulator.h
random.h
rangeparser.h
reducededge.h
reducedgraph.h
spline.h
structureparameters.h
table.h
thread.h
tokenizer.h
types.h
unitconverter.h
version.h
▼ src
► libtools
akimaspline.cc
application.cc
calculator.cc
colors.cc
correlate.cc
crosscorrelate.cc
cubicspline.cc
datacollection.cc
edge.cc
edgecontainer.cc
eigenio_matrixmarket.cc
elements.cc
filesystem.cc
globals.cc
graph.cc
graph_bf_visitor.cc
graph_df_visitor.cc
graphalgorithm.cc
graphdistvisitor.cc
graphnode.cc
graphvisitor.cc
histogram.cc
histogramnew.cc
linalg.cc
linspline.cc
mutex.cc
optionshandler.cc
property.cc
propertyiomanipulator.cc
rangeparser.cc
reducededge.cc
reducedgraph.cc
spline.cc
table.cc
thread.cc
tokenizer.cc
version.cc
► tools
votca_property.cc
▼ xtp
▼ include
► votca
► xtp
activedensitymatrix.h
adiis.h
adiis_costfunction.h
amplitude_integration.h
anderson_mixing.h
aobasis.h
aomatrix.h
aopotential.h
aoshell.h
aotransform.h
atom.h
atomcontainer.h
basisset.h
bfgs_trm.h
bse.h
bse_operator.h
bse_population.h
bsecoupling.h
bseoperator_btda.h
calculatorfactory.h
chargecarrier.h
checkpoint.h
checkpoint_utils.h
checkpointreader.h
checkpointtable.h
checkpointwriter.h
classicalsegment.h
convergenceacc.h
couplingbase.h
cubefile_writer.h
cudamatrix.h
cudapipeline.h
davidsonsolver.h
density_integration.h
dftcoupling.h
dftengine.h
diis.h
dipoledipoleinteraction.h
ecpaobasis.h
ecpbasisset.h
eeinteractor.h
eigen.h
energy_terms.h
erdiabatization.h
ERIs.h
esp2multipole.h
espfit.h
fcddiabatization.h
filterfactory.h
GaussianQuadratureBase.h
gaussianwriter.h
glink.h
gmhdiabatization.h
gnode.h
grid.h
grid_containers.h
gridbox.h
gw.h
gwbse.h
gwbseengine.h
gyration.h
hist.h
huffmantree.h
ImaginaryAxisIntegration.h
IncrementalFockBuilder.h
IndexParser.h
job.h
jobcalculator.h
jobcalculatorfactory.h
jobtopology.h
kmccalculator.h
logger.h
make_libint_work.h
matrixfreeoperator.h
md2qmengine.h
mmregion.h
molden.h
nbo.h
newton_rapson.h
openmp_cuda.h
optimiser_costfunction.h
orbitals.h
orbreorder.h
paircalculator.h
parallelxjobcalc.h
pmlocalization.h
polarregion.h
polarsite.h
populationanalysis.h
ppm.h
progressobserver.h
qmatom.h
qmcalculator.h
qmfragment.h
qmmolecule.h
qmnblist.h
qmpackage.h
qmpackagefactory.h
qmpair.h
qmregion.h
qmstate.h
qmthread.h
qmtool.h
quadrature_factory.h
radial_euler_maclaurin_rule.h
rate_engine.h
region.h
regular_grid.h
rpa.h
segid.h
segment.h
segmentmapper.h
sigma_base.h
sigmafactory.h
sphere_lebedev_rule.h
stateapplication.h
statefilter_base.h
statesaver.h
statetracker.h
staticregion.h
staticsite.h
symmetric_matrix.h
threecenter.h
toolfactory.h
topology.h
transition_densities.h
trustregion.h
vc2index.h
version.h
vxc_functionals.h
vxc_grid.h
vxc_potential.h
xtpapplication.h
▼ src
► libxtp
► aomatrices
aoecp.cc
aomatrix.cc
aomultipole.cc
aoplanewave.cc
aopotential.cc
aotransform.cc
► calculators
eanalyze.cc
eanalyze.h
einternal.cc
einternal.h
ianalyze.cc
ianalyze.h
kmclifetime.cc
kmclifetime.h
kmcmultiple.cc
kmcmultiple.h
mapchecker.h
neighborlist.cc
neighborlist.h
vaverage.cc
vaverage.h
► dftengine
adiis.cc
convergenceacc.cc
dftengine.cc
diis.cc
embeddingengine.cc
ERIs.cc
► factories
calculatorfactory.cc
filterfactory.cc
jobcalculatorfactory.cc
qmpackagefactory.cc
quadrature_factory.cc
sigmafactory.cc
toolfactory.cc
► gaussian_quadrature
gauss_hermite_quadrature.cc
gauss_hermite_quadrature.h
gauss_laguerre_quadrature.cc
gauss_laguerre_quadrature.h
gauss_legendre_quadrature.cc
gauss_legendre_quadrature.h
► grids
grid.cc
gridbox.cc
radial_euler_maclaurin_rule.cc
regular_grid.cc
sphere_lebedev_rule.cc
vxc_grid.cc
► gwbse
bse.cc
bse_operator.cc
gw.cc
gwbse.cc
gwbseengine.cc
ppm.cc
rpa.cc
sigma_base.cc
► jobcalculators
eqm.cc
eqm.h
iexcitoncl.cc
iexcitoncl.h
iqm.cc
iqm.h
qmmm.cc
qmmm.h
► numerical_integration
amplitude_integration.cc
density_integration.cc
vxc_potential.cc
► qmpackages
orca.cc
orca.h
xtpdft.cc
xtpdft.h
► self_energy_evaluators
sigma_cda.cc
sigma_cda.h
sigma_exact.cc
sigma_exact.h
sigma_ppm.cc
sigma_ppm.h
► statefilters
DeltaQ_filter.cc
DeltaQ_filter.h
Density_filter.cc
Density_filter.h
Localisation_filter.cc
Localisation_filter.h
OscillatorStrength_filter.cc
OscillatorStrength_filter.h
Overlap_filter.cc
Overlap_filter.h
► tools
apdft.cc
apdft.h
coupling.h
densityanalysis.h
dftgwbse.cc
dftgwbse.h
diabatization.cc
diabatization.h
excitoncoupling.h
gencube.cc
gencube.h
gpu_benchmark.cc
gpu_benchmark.h
log2mps.h
mol2orb.cc
mol2orb.h
molpol.cc
molpol.h
orb2fchk.cc
orb2fchk.h
orb2mol.cc
orb2mol.h
partialcharges.h
spectrum.cc
spectrum.h
activedensitymatrix.cc
anderson_mixing.cc
aobasis.cc
aoshell.cc
atom.cc
basisset.cc
bfgs_trm.cc
bsecoupling.cc
checkpoint.cc
classicalsegment.cc
couplingbase.cc
cubefile_writer.cc
cudamatrix.cc
cudapipeline.cc
davidsonsolver.cc
dftcoupling.cc
ecpaobasis.cc
ecpbasisset.cc
eeinteractor.cc
erdiabatization.cc
esp2multipole.cc
espfit.cc
fcddiabatization.cc
GaussianQuadratureBase.cc
gaussianwriter.cc
gmhdiabatization.cc
gnode.cc
gyration.cc
ImaginaryAxisIntegration.cc
IndexParser.cc
job.cc
jobtopology.cc
kmccalculator.cc
libint2_calls.cc
matrixfreeoperator.cc
md2qmengine.cc
mmregion.cc
molden.cc
nbo.cc
openmp_cuda.cc
orbitals.cc
orbreorder.cc
parallelxjobcalc.cc
pmlocalization.cc
polarregion.cc
polarsite.cc
populationanalysis.cc
progressobserver.cc
qmatom.cc
qmcalculator.cc
qmmolecule.cc
qmnblist.cc
qmpackage.cc
qmpair.cc
qmregion.cc
qmstate.cc
qmtool.cc
rate_engine.cc
region.cc
segment.cc
segmentmapper.cc
stateapplication.cc
statefilter_base.cc
statesaver.cc
statetracker.cc
staticsite.cc
symmetric_matrix.cc
threecenter.cc
topology.cc
transition_densities.cc
trustregion.cc
version.cc
xtp_libint2.h
xtpapplication.cc
► pyxtp
► binds
► include
xtp_bind_calculators.h
xtp_bind_tools.h
interface.cc
xtp_calculators.cc
xtp_tools.cc
► tools
xtp_map.cc
xtp_parallel.cc
xtp_run.cc
xtp_tools.cc