Here is a list of all documented files with brief descriptions:
[detail level 123456]
▼ src | |
▼ bin | |
▼ molrender | |
LIBS.h | |
▼ mpqc | |
LIBS.h | |
mpqcin.h | |
parse.h | |
version.h | |
▼ scls | |
LIBS.h | |
▼ scpr | |
LIBS.h | |
▼ lib | |
▼ chemistry | |
► cca | |
ccaiter.h | |
except.h | |
LIBS.h | |
MPQC_Chemistry_Molecule_Impl.hh | |
MPQC_Chemistry_MoleculeViewer_Impl.hh | |
MPQC_Chemistry_QC_Model_Impl.hh | |
MPQC_Chemistry_QC_ModelFactory_Impl.hh | |
MPQC_ChemistryOpt_CoordinateModel_Impl.hh | |
MPQC_ComponentClassDescription_Impl.hh | |
MPQC_ComponentFactory_Impl.hh | |
MPQC_GaussianBasis_Atomic_Impl.hh | |
MPQC_GaussianBasis_Molecular_Impl.hh | |
MPQC_GaussianBasis_Shell_Impl.hh | |
MPQC_IntegralEvaluator2_Impl.hh | |
MPQC_IntegralEvaluator3_Impl.hh | |
MPQC_IntegralEvaluator4_Impl.hh | |
MPQC_IntegralEvaluatorFactory_Impl.hh | |
MPQC_Physics_Units_Impl.hh | |
MPQC_SimpleDriver_Impl.hh | |
socket.h | |
► molecule | |
atominfo.h | |
coor.h | |
energy.h | |
fdhess.h | |
formula.h | |
hess.h | |
LIBS.h | |
linkage.h | |
localdef.h | |
molecule.h | |
molfreq.h | |
molrender.h | |
molshape.h | |
simple.h | |
taylor.h | |
► qc | |
► basis | |
basis.h | |
cartiter.h | |
dercent.h | |
distshpair.h | |
extent.h | |
f77sym.h | |
files.h | |
gaussbas.h | |
gaussshell.h | |
gpetite.h | |
integral.h | |
LIBS.h | |
obint.h | |
orthog.h | |
petite.h | |
shellrot.h | |
sobasis.h | |
sointegral.h | |
symmint.h | |
tbint.h | |
transform.h | |
► cints | |
cartit.h | |
cints.h | |
eri.h | |
fjt.h | |
grt.h | |
int1e.h | |
int2e.h | |
LIBS.h | |
linkage.h | |
macros.h | |
obintcints.h | |
primpairs.h | |
shellpairs.h | |
static.h | |
storage.h | |
tbintcints.h | |
tform.h | |
► dft | |
clks.h | |
clkstmpl.h | |
functional.h | |
hsosks.h | |
hsoskstmpl.h | |
integrator.h | |
LIBS.h | |
linkage.h | |
uks.h | |
ukstmpl.h | |
► intcca | |
cartit.h | |
int1e.h | |
int2e.h | |
intcca.h | |
LIBS.h | |
linkage.h | |
macros.h | |
obintcca.h | |
tbintcca.h | |
tform.h | |
► intv3 | |
array.h | |
cartitv3.h | |
fjt.h | |
flags.h | |
int1e.h | |
int2e.h | |
intv3.h | |
LIBS.h | |
macros.h | |
obintv3.h | |
storage.h | |
tbintv3.h | |
tformv3.h | |
types.h | |
utils.h | |
► mbpt | |
bzerofast.h | |
csgrad34qb.h | |
csgrade12.h | |
csgrads2pdm.h | |
hsosv1e1.h | |
LIBS.h | |
linkage.h | |
mbpt.h | |
mp2extrap.h | |
util.h | |
► mbptr12 | |
blas.h | |
f77sym.h | |
lapack.h | |
LIBS.h | |
linearr12.h | |
linkage.h | |
mbptr12.h | |
moindexspace.h | |
mp2r12_energy.h | |
pairiter.h | |
print_scmat_norms.h | |
r12_amps.h | |
r12ia.h | |
r12ia_memgrp.h | |
r12ia_mpiiofile.h | |
r12ia_node0file.h | |
r12int_eval.h | |
svd.h | |
transform_123inds.h | |
transform_12inds.h | |
transform_13inds.h | |
transform_factory.h | |
transform_ijxy.h | |
transform_ikjy.h | |
transform_ixjy.h | |
transform_tbint.h | |
twobodygrid.h | |
vxb_eval_info.h | |
► oint3 | |
build.h | |
LIBS.h | |
► psi | |
LIBS.h | |
linkage.h | |
psiexenv.h | |
psifile11.h | |
psiinput.h | |
psiwfn.h | |
► scf | |
clhf.h | |
clhftmpl.h | |
clscf.h | |
effh.h | |
gbuild.h | |
hsoshf.h | |
hsoshftmpl.h | |
hsosscf.h | |
lbgbuild.h | |
lgbuild.h | |
LIBS.h | |
linkage.h | |
ltbgrad.h | |
osshf.h | |
osshftmpl.h | |
ossscf.h | |
scf.h | |
scflocal.h | |
scfops.h | |
tbgrad.h | |
tchf.h | |
tchftmpl.h | |
tcscf.h | |
uhf.h | |
uhftmpl.h | |
uscf.h | |
► wfn | |
accum.h | |
density.h | |
eht.h | |
LIBS.h | |
linkage.h | |
obwfn.h | |
orbital.h | |
solvent.h | |
wfn.h | |
► solvent | |
bem.h | |
LIBS.h | |
▼ math | |
► isosurf | |
edge.h | |
implicit.h | |
isosurf.h | |
LIBS.h | |
shape.h | |
surf.h | |
triangle.h | |
tricoef.h | |
vertex.h | |
volume.h | |
volume_i.h | |
► optimize | |
conv.h | |
diis.h | |
efc.h | |
function.h | |
gdiis.h | |
LIBS.h | |
linkage.h | |
mcsearch.h | |
newton.h | |
opt.h | |
qnewton.h | |
scextrap.h | |
scextrapmat.h | |
steep.h | |
transform.h | |
update.h | |
► scmat | |
abstract.h | |
blkiter.h | |
block.h | |
blocked.h | |
cmatrix.h | |
dim.h | |
dist.h | |
disthql.h | |
elemop.h | |
f77sym.h | |
LIBS.h | |
linkage.h | |
local.h | |
matrix.h | |
matrix3.h | |
matrix_i.h | |
mops.h | |
offset.h | |
repl.h | |
result.h | |
util.h | |
vector3.h | |
vector3_i.h | |
► symmetry | |
corrtab.h | |
LIBS.h | |
pointgrp.h | |
▼ util | |
► class | |
class.h | |
LIBS.h | |
proxy.h | |
scexception.h | |
► container | |
avlmap.h | |
avlset.h | |
bitarray.h | |
carray.h | |
compare.h | |
eavlmmap.h | |
LIBS.h | |
► group | |
file.h | |
fileproc.h | |
globcnt.h | |
hcube.h | |
LIBS.h | |
linkage.h | |
memamsg.h | |
memarmci.h | |
memiter.h | |
memmsg.h | |
memmtmpi.h | |
memory.h | |
memproc.h | |
memrdma.h | |
memshm.h | |
message.h | |
messaget.h | |
messmpi.h | |
messshm.h | |
mstate.h | |
pool.h | |
pregtime.h | |
rnglock.h | |
thpthd.h | |
thpuma.h | |
thread.h | |
topology.h | |
► keyval | |
ipv2.h | |
ipv2_parse.h | |
ipv2_scan.h | |
keyval.h | |
keyvalval.h | |
LIBS.h | |
► misc | |
autovec.h | |
bug.h | |
ccaenv.h | |
comptmpl.h | |
compute.h | |
exenv.h | |
formio.h | |
ieee.h | |
LIBS.h | |
math.h | |
newstring.h | |
regtime.h | |
scint.h | |
string.h | |
timer.h | |
units.h | |
► options | |
GetLongOpt.h | |
LIBS.h | |
► psi3 | |
► libpsio | |
psifiles.h | |
psio.h | |
► ref | |
identity.h | |
LIBS.h | |
ref.h | |
reftestx.h | |
► render | |
algebra3.h | |
animate.h | |
appearance.h | |
color.h | |
find.h | |
LIBS.h | |
linkage.h | |
material.h | |
object.h | |
oogl.h | |
parameter.h | |
polygons.h | |
polylines.h | |
polysphere.h | |
render.h | |
sphere.h | |
stack.h | |
transform.h | |
► state | |
LIBS.h | |
linkage.h | |
proxy.h | |
state.h | |
state_bin.h | |
state_file.h | |
state_text.h | |
statein.h | |
stateio.h | |
stateout.h | |
translate.h | |
scconfig.h | |
scdirlist.h | |