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
csgapps
density
density.cc
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_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_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
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
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
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