Here is a list of all documented files with brief descriptions:
[detail level 1234567]
| ▼ doc | |
| namespaces.h | |
| ▼ src | |
| ▼ bin | |
| ▼ mpqc | |
| mpqcin.h | |
| mpqcinit.h | |
| ▼ lib | |
| ▼ chemistry | |
| ► molecule | |
| atom.h | |
| atominfo.h | |
| coor.h | |
| deriv.h | |
| energy.h | |
| findisp.h | |
| formula.h | |
| frag.h | |
| linkage.h | |
| localdef.h | |
| molden.h | |
| molecule.h | |
| molfreq.h | |
| molrender.h | |
| molshape.h | |
| simple.h | |
| taylor.h | |
| ► qc | |
| ► basis | |
| basis.h | |
| cart.h | |
| cartit_cca.h | |
| cartiter.h | |
| dercent.h | |
| distsh.h | |
| distshpair.h | |
| extent.h | |
| files.h | |
| fjt.h | |
| gaussbas.h | |
| gaussshell.h | |
| gpetite.h | |
| intdescr.h | |
| integral.h | |
| integralenginepool.hpp | |
| intparams.h | |
| inttraits.h | |
| kcluster.hpp | |
| linkage.h | |
| lselect.h | |
| macros_cca.h | |
| nbint.h | |
| obint.h | |
| obintfactory.h | |
| operator.h | |
| orthog.h | |
| petite.h | |
| shellorder.hpp | |
| shellrot.h | |
| sobasis.h | |
| sointegral.h | |
| split.h | |
| static.h | |
| symmint.h | |
| taskintegrals.hpp | |
| tbint.h | |
| tbint_batch.h | |
| tiledbasisset.hpp | |
| transform.h | |
| uncontract.h | |
| union.h | |
| ► ccr12 | |
| ccr12.h | |
| ccr12_info.h | |
| ccr12_triples.h | |
| ccsd.h | |
| ccsd_2q_left.h | |
| ccsd_2q_right.h | |
| ccsd_2t_left.h | |
| ccsd_2t_pr12_right.h | |
| ccsd_2t_r12_left.h | |
| ccsd_2t_right.h | |
| ccsd_e.h | |
| ccsd_pt.h | |
| ccsd_pt_left.h | |
| ccsd_pt_right.h | |
| ccsd_r12.h | |
| ccsd_r12_e.h | |
| ccsd_r12_pt_right.h | |
| ccsd_r12_t1.h | |
| ccsd_r12_t2.h | |
| ccsd_sub_bar_r12.h | |
| ccsd_sub_full_r12.h | |
| ccsd_sub_r12.h | |
| ccsd_sub_r12_left.h | |
| ccsd_sub_r12_right.h | |
| ccsd_t1.h | |
| ccsd_t2.h | |
| ccsdpr12.h | |
| ccsdpr12_c.h | |
| ccsdpr12_t1.h | |
| ccsdpr12_t2.h | |
| ccsdt.h | |
| ccsdt_t1.h | |
| ccsdt_t2.h | |
| ccsdt_t3.h | |
| ccsdtq.h | |
| ccsdtq_t2.h | |
| ccsdtq_t3.h | |
| ccsdtq_t4.h | |
| lambda_ccsd_t1.h | |
| lambda_ccsd_t2.h | |
| lambda_ccsdpr12_t1.h | |
| lambda_ccsdpr12_t2.h | |
| linkage.h | |
| mtensor.h | |
| mtensor.timpl.h | |
| parenthesis2q.h | |
| parenthesis2t.h | |
| parenthesis2tnum.h | |
| ptnum.h | |
| tensor.h | |
| tensorextrap.h | |
| ► ci | |
| ci.h | |
| linkage.h | |
| ► dft | |
| am05.h | |
| clks.h | |
| clkstmpl.h | |
| functional.h | |
| hsosks.h | |
| hsoskstmpl.h | |
| integrator.h | |
| linkage.h | |
| solvent.h | |
| uks.h | |
| ukstmpl.h | |
| ► etrain | |
| etrain.h | |
| linkage.h | |
| ► extern | |
| moinfo.h | |
| ► intv3 | |
| array.h | |
| cartitv3.h | |
| flags.h | |
| int1e.h | |
| int2e.h | |
| intv3.h | |
| macros.h | |
| obintv3.h | |
| storage.h | |
| tbintv3.h | |
| tformv3.h | |
| types.h | |
| utils.h | |
| ► lcao | |
| clhfcontrib.h | |
| df.h | |
| df_runtime.h | |
| fockbuild.h | |
| fockbuild_runtime.h | |
| fockbuilder.h | |
| fockdist.h | |
| hsoshfcontrib.h | |
| linkage.h | |
| moints_runtime.h | |
| soad.h | |
| tbint_runtime.h | |
| transform.h | |
| transform_123inds.h | |
| transform_12inds.h | |
| transform_13inds.h | |
| transform_factory.h | |
| transform_factory.timpl.h | |
| transform_ijR.h | |
| transform_ijxy.h | |
| transform_ikjy.h | |
| transform_iRjS.h | |
| transform_ixjy.h | |
| transform_ixjy_df.h | |
| transform_tbint.h | |
| utils.h | |
| utils.impl.h | |
| wfnworld.h | |
| ► libint2 | |
| bounds.h | |
| bounds.timpl.h | |
| cartit_gamess.h | |
| core_ints_engine.h | |
| g12.h | |
| g12_quartet_data.h | |
| g12dkh.h | |
| g12dkh_quartet_data.h | |
| g12nc.h | |
| g12nc_quartet_data.h | |
| grt.h | |
| grt_quartet_data.h | |
| gto.h | |
| int1e.h | |
| int2e.h | |
| libint2.h | |
| libint2_utils.h | |
| linkage.h | |
| macros.h | |
| macros_gamess.h | |
| obintlibint2.h | |
| obosrr.timpl.h | |
| primpairs.h | |
| shellpairs.h | |
| static.h | |
| tbintlibint2.h | |
| tbosar.h | |
| tform.h | |
| tform.timpl.h | |
| ► lmp2 | |
| analyze_array.h | |
| arraydef.h | |
| avlmmap.h | |
| blockinfodef.h | |
| collective.h | |
| contract.h | |
| contractpartdef.h | |
| dgemminfo.h | |
| domain.h | |
| extrap.h | |
| lcorr.h | |
| linkage.h | |
| lmp2.h | |
| parallel.h | |
| pop_local.h | |
| sma.h | |
| util.h | |
| ► mbpt | |
| bzerofast.h | |
| csgrad34qb.h | |
| csgrade12.h | |
| csgrads2pdm.h | |
| hsosv1e1.h | |
| linkage.h | |
| mbpt.h | |
| mp2extrap.h | |
| util.h | |
| ► mbptr12 | |
| compute_tbint_tensor.h | |
| container.h | |
| contract_tbint_tensor.h | |
| contract_tbint_tensors_to_obtensor.h | |
| creator.h | |
| debug.h | |
| extern_pt2r12.h | |
| fixedcoefficient.h | |
| linkage.h | |
| mbptr12.h | |
| molcas_pt2r12.h | |
| mp2r12_energy.h | |
| mp2r12_energy_util.h | |
| print_scmat_norms.h | |
| pt2r12.h | |
| pt2r12_utils.h | |
| r12_amps.h | |
| r12int_eval.h | |
| r12technology.h | |
| r12wfnworld.h | |
| singles_casscf.h | |
| sr_r12intermediates.h | |
| sr_r12intermediates_util.h | |
| sr_r12intermediates_VXB_diag.h | |
| twobodygrid.h | |
| twobodytensorinfo.h | |
| twoparticlecontraction.h | |
| ► nbody | |
| linkage.h | |
| nbwfn.h | |
| ref.h | |
| string.h | |
| ► oint3 | |
| build.h | |
| ► psi | |
| linkage.h | |
| psicc.h | |
| psicc_pt2r12.h | |
| psici.h | |
| psiexenv.h | |
| psifile11.h | |
| psiinput.h | |
| psiinput.timpl.h | |
| psiqtorder.h | |
| psirdm.h | |
| psiref.h | |
| psiwfn.h | |
| ► scf | |
| ► cadf | |
| approx_pairs.h | |
| assignments.h | |
| cadf_attic.h | |
| cadf_iters_impl.h | |
| cadfclhf.h | |
| coefs_impl.h | |
| get_ints_impl.h | |
| iters.h | |
| iters_fwd.h | |
| macros.h | |
| ordered_shells.h | |
| treemat.h | |
| treemat_fwd.h | |
| cldfgengine.hpp | |
| clhf.h | |
| clhftmpl.h | |
| clscf.h | |
| effh.h | |
| fbclhf.h | |
| gbuild.h | |
| gengine_base.hpp | |
| hsoshf.h | |
| hsoshftmpl.h | |
| hsosscf.h | |
| iter_logger.h | |
| lbgbuild.h | |
| lgbuild.h | |
| linkage.h | |
| ltbgrad.h | |
| osshf.h | |
| osshftmpl.h | |
| ossscf.h | |
| scf.h | |
| scflocal.h | |
| scfops.h | |
| taclhf.hpp | |
| taclscf.hpp | |
| tascf.hpp | |
| tbgrad.h | |
| tchf.h | |
| tchftmpl.h | |
| tcscf.h | |
| uhf.h | |
| uhftmpl.h | |
| uscf.h | |
| ► wfn | |
| accum.h | |
| density.h | |
| eht.h | |
| esp.h | |
| femo.h | |
| linkage.h | |
| obwfn.h | |
| orbital.h | |
| orbitalspace.h | |
| orbitalspace.timpl.h | |
| orbitalspace_utils.h | |
| orbitalspace_utils.timpl.h | |
| rdm.h | |
| spin.h | |
| tawfn.hpp | |
| wfn.h | |
| ► solvent | |
| bem.h | |
| ▼ extern | |
| ► moinfo | |
| molden_moinfo.h | |
| ► python | |
| util.h | |
| ► qc | |
| qc_fnc.h | |
| ▼ math | |
| ► distarray4 | |
| distarray4.h | |
| distarray4_memgrp.h | |
| distarray4_mpiiofile.h | |
| distarray4_node0file.h | |
| linkage.h | |
| ► elemental | |
| eigensolver.hpp | |
| ► isosurf | |
| edge.h | |
| implicit.h | |
| isosurf.h | |
| shape.h | |
| surf.h | |
| triangle.h | |
| tricoef.h | |
| vertex.h | |
| volume.h | |
| volume_i.h | |
| ► mmisc | |
| grid.h | |
| pairiter.h | |
| pairiter.impl.h | |
| ► optimize | |
| ► levmar | |
| lm.h | |
| misc.h | |
| conjgrad.h | |
| conv.h | |
| diis.h | |
| efc.h | |
| function.h | |
| gaussianfit.h | |
| gaussianfit.timpl.h | |
| gdiis.h | |
| linkage.h | |
| mcsearch.h | |
| newton.h | |
| opt.h | |
| qnewton.h | |
| scextrap.h | |
| scextrapmat.h | |
| steep.h | |
| transform.h | |
| update.h | |
| ► scmat | |
| abstract.h | |
| blas.h | |
| blkiter.h | |
| block.h | |
| blocked.h | |
| cmatrix.h | |
| dim.h | |
| dist.h | |
| disthql.h | |
| elemop.h | |
| lapack.h | |
| linkage.h | |
| local.h | |
| matrix.h | |
| matrix3.h | |
| matrix_i.h | |
| mops.h | |
| offset.h | |
| predicate.h | |
| repl.h | |
| result.h | |
| svd.h | |
| util.h | |
| vector3.h | |
| vector3_i.h | |
| ► symmetry | |
| corrtab.h | |
| pointgrp.h | |
| ▼ mpqc | |
| ► array | |
| core.hpp | |
| file.hpp | |
| forward.hpp | |
| functions.hpp | |
| parallel.hpp | |
| socket.hpp | |
| thread.hpp | |
| tile.hpp | |
| ► ci | |
| ci.hpp | |
| collapse.hpp | |
| direct.hpp | |
| full.hpp | |
| hamiltonian.hpp | |
| integrals.hpp | |
| preconditioner.hpp | |
| restricted.hpp | |
| sigma.hpp | |
| sigma2.hpp | |
| sigma3.hpp | |
| string.hpp | |
| subspace.hpp | |
| vector.hpp | |
| ► integrals | |
| integrals.hpp | |
| shell.hpp | |
| ► interfaces | |
| ► tiledarray | |
| ► tests | |
| common.hpp | |
| curvy_steps.hpp | |
| dmm_scf.hpp | |
| orthog_curvy_steps.hpp | |
| purification.hpp | |
| tiledarray_fock.hpp | |
| symmscmat.hpp | |
| ► math | |
| ► tensor | |
| base.hpp | |
| cast.hpp | |
| exception.hpp | |
| expression.hpp | |
| forward.hpp | |
| functional.hpp | |
| order.hpp | |
| permute.hpp | |
| ref.hpp | |
| blas.hpp | |
| math.hpp | |
| matrix.hpp | |
| tensor.hpp | |
| ► mpi | |
| base.hpp | |
| comm.hpp | |
| task.hpp | |
| ► range | |
| block.hpp | |
| operator.hpp | |
| tie.hpp | |
| ► utility | |
| check.hpp | |
| debug.hpp | |
| exception.hpp | |
| mutex.hpp | |
| profile.hpp | |
| string.hpp | |
| timer.hpp | |
| array.hpp | |
| file.hpp | |
| mpi.hpp | |
| omp.hpp | |
| python.hpp | |
| range.hpp | |
| ▼ util | |
| ► class | |
| class.h | |
| proxy.h | |
| ► container | |
| avlmap.h | |
| avlset.h | |
| bitarray.h | |
| carray.h | |
| compare.h | |
| conc_cache.h | |
| conc_cache_fwd.h | |
| eavlmmap.h | |
| stdarray.h | |
| stdarray_bits.h | |
| thread_wrap.h | |
| ► group | |
| actmsg.h | |
| file.h | |
| fileproc.h | |
| globcnt.h | |
| hcube.h | |
| linkage.h | |
| memamsg.h | |
| memarmci.h | |
| memiter.h | |
| memmsg.h | |
| memmtmpi.h | |
| memory.h | |
| memproc.h | |
| memrdma.h | |
| memregion.h | |
| memshm.h | |
| message.h | |
| messaget.h | |
| messmpi.h | |
| mstate.h | |
| pool.h | |
| pregtime.h | |
| rnglock.h | |
| thpthd.h | |
| thpuma.h | |
| thread.h | |
| topology.h | |
| ► keyval | |
| ipv2.h | |
| ipv2_scan.h | |
| keyval.h | |
| keyvalval.h | |
| ► madness | |
| init.h | |
| world.h | |
| ► misc | |
| assert.h | |
| autovec.h | |
| bug.h | |
| comptmpl.h | |
| compute.h | |
| consumableresources.h | |
| exception.h | |
| exenv.h | |
| formio.h | |
| hash.h | |
| ieee.h | |
| iterators.h | |
| math.h | |
| meta.h | |
| newstring.h | |
| print.h | |
| property.h | |
| registry.h | |
| registry.timpl.h | |
| regtime.h | |
| runnable.h | |
| scexception.h | |
| scint.h | |
| sharedptr.h | |
| string.h | |
| thread_timer.h | |
| timer.h | |
| units.h | |
| xml.h | |
| xmlwriter.h | |
| ► options | |
| GetLongOpt.h | |
| ► ref | |
| ref.h | |
| reftestx.h | |
| ► render | |
| algebra3.h | |
| animate.h | |
| appearance.h | |
| color.h | |
| find.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 | |
| linkage.h | |
| proxy.h | |
| state.h | |
| state_bin.h | |
| state_file.h | |
| state_text.h | |
| statein.h | |
| stateio.h | |
| stateout.h | |
| translate.h | |
| ► unit_test | |
| global_fixtures.hpp | |