| 3dharmonic.cc | Solves for the ground state of the quantum 3d harmonic oscillator |
| abinitdftsolventsolver.h | |
| adquad.h | |
| aligned.h | Provides routines for internal use optimized for aligned data |
| archive.h | Interface templates for the archives (serialization) |
| archive_type_names.cc | |
| array.h | |
| atom.h | Provides basis set information for computing the molecular density |
| atomicint.h | |
| chem/atomutil.cc | |
| DFcode/atomutil.cc | |
| jacob/atomutil.cc | |
| tkato/atomutil.cc | |
| chem/atomutil.h | |
| DFcode/atomutil.h | |
| jacob/atomutil.h | |
| tkato/atomutil.h | |
| avx2_cc.cc | |
| avx2_cr.cc | |
| avx2_rc.cc | |
| avx2_rr.cc | |
| avx_cc.cc | |
| avx_cr.cc | |
| avx_rc.cc | |
| avx_rr.cc | |
| basetensor.cc | Implements BaseTensor |
| basetensor.h | Declares BaseTensor |
| basisfunction.h | Provides code to project Gaussian basis functions from independent quantum chemistry packages into MADNESS |
| bgp_cc.cc | |
| bgp_cr.cc | |
| bgp_rc.cc | |
| bgp_rr.cc | |
| bgq_atomics.h | |
| bgq_mtxm.cc | |
| binaryop.cc | Illustrates general composition of two functions |
| binfsar.cc | |
| binfsar.h | Implements archive wrapping a binary filestream |
| binsorter.h | |
| boost_checked_delete_bits.h | |
| bufar.h | Implements an archive wrapping a memory buffer |
| cblas.h | Define BLAS like functions |
| cfft.cc | |
| cfft.h | |
| checksum_file.cc | Miscellaneous useful stuffx |
| clapack.h | C++ prototypes for Fortran LAPACK with associated typedefs and macos |
| colloid.cc | |
| complex_fun.h | |
| complexfun.h | |
| config.h | |
| constants.h | Defines common mathematical and physical constants |
| convolution1d.h | Compuates most matrix elements over 1D operators (including Gaussians) |
| chem/corepotential.cc | |
| DFcode/corepotential.cc | |
| jacob/corepotential.cc | |
| tkato/corepotential.cc | |
| chem/corepotential.h | |
| DFcode/corepotential.h | |
| jacob/corepotential.h | |
| tkato/corepotential.h | |
| correlationfactor.cc | |
| correlationfactor.h | |
| DFcode/fci/crayio.c | |
| moldft/fci/crayio.c | |
| csqrt.cc | |
| dataloadbal.cc | Illustrates how to use static data/load balancing of functions |
| debug.cc | |
| deferred_cleanup.cc | |
| deferred_cleanup.h | |
| deferred_deleter.h | |
| density.h | |
| derivative.h | Declaration and initialization of tree traversal functions and generic derivative |
| dft.cc | |
| dft.h | |
| dielectric.cc | Example solution of Poisson's equation in a dielectric (polarizable) medium |
| dielectric_external_field.cc | |
| displacements.h | |
| dist_cache.h | |
| dist_keys.h | |
| chem/distpm.cc | |
| DFcode/distpm.cc | |
| distributed_matrix.h | |
| dqueue.h | Implements DQueue |
| dummy_main.c | |
| eigen.h | |
| eigen_solver.cc | |
| eigsolver.cc | |
| eigsolver.h | |
| electronicstructureapp.h | |
| electronicstructureparams.h | |
| elem.cc | |
| elem.h | |
| embedded_dirichlet.cc | Provides test problems for examining the convergence of embedded (Dirichlet) boundary conditions |
| enable_if.h | |
| envelopedpulse.cc | |
| envelopedpulse.h | |
| esolver.h | |
| ewald.cc | |
| example_doc.cc | Illustrates how to group documentation between files |
| example_doc.h | Refer to this file to understand how to document source |
| extra.cc | |
| extra.h | |
| fortran_ctypes.h | Corresponding C and Fortran types |
| fred.cc | |
| frequencyhandler.cc | |
| frequencyhandler.h | |
| funcdefaults.h | Provides FunctionDefaults and utilities for coordinate transformation |
| funcimpl.h | Provides FunctionCommonData, FunctionImpl and FunctionFactory |
| funcplot.h | Defines/implements plotting interface for functions |
| function_common_data.h | |
| function_factory.h | |
| function_interface.h | |
| function_traits_bits.h | |
| functionio.cc | Example of I/O with functions |
| functypedefs.h | Provides typedefs to hide use of templates and to increase interoperability |
| gentensor.h | Provides a tensor with taking advantage of possibly low rank |
| gfit.cc | |
| gfit.h | Fit isotropic functions to a set of Gaussians with controlled precision |
| gmres.h | Defines a general operator interface and a templated GMRES solver for solving linear equations |
| gprofexit.cc | |
| group.cc | |
| group.h | |
| gtest-all.cc | |
| src/gtest-all.cc | |
| gtest-death-test-internal.h | |
| gtest-death-test.cc | |
| gtest-death-test.h | |
| gtest-filepath.cc | |
| gtest-filepath.h | |
| gtest-internal-inl.h | |
| gtest-internal.h | |
| gtest-linked_ptr.h | |
| gtest-message.h | |
| gtest-param-test.h | |
| gtest-param-util-generated.h | |
| gtest-param-util.h | |
| gtest-port.cc | |
| gtest-port.h | |
| gtest-printers.cc | |
| gtest-printers.h | |
| gtest-spi.h | |
| gtest-string.h | |
| gtest-test-part.cc | |
| gtest-test-part.h | |
| gtest-tuple.h | |
| gtest-type-util.h | |
| gtest-typed-test.cc | |
| gtest-typed-test.h | |
| gtest.cc | |
| gtest.h | |
| gtest_main.cc | |
| gtest_pred_impl.h | |
| gtest_prod.h | |
| gth_pseudopotential.cc | |
| gth_pseudopotential.h | |
| gygi_soltion.cc | |
| h2.cc | Solves the Hartree-Fock equations for the hydrogen molecule |
| h2dft.cc | |
| h2dynamic.cc | |
| hardware.cc | |
| hardware.h | |
| hartreefock.cc | |
| hartreefock.h | |
| hatom_1d.cc | Solves the Schrodinger equation for the 1-d hydrogen atomThe Hartree-Fock wave function is computed for the hydrogen atom in one dimension without using symmetry |
| apps/ii/hatom_energy.cc | Compute the energy of the hydrogen atom ground state |
| examples/hatom_energy.cc | Compute the energy of the hydrogen atom ground state |
| he.cc | Solves the Hartree-Fock equations for the helium atom |
| heat.cc | Example Green function for the 3D heat equation |
| heat2.cc | Example Green function for the 3D heat equation with a linear term |
| hedft.cc | |
| hehf.cc | |
| helium_exact.cc | Solves the two-particle system exactly |
| helium_mp2.cc | Solves the Hartree-Fock and MP2 equations for the helium atom |
| apps/ii/hello.cc | Simplest example program for MADNESS |
| apps/nick/hello.cc | |
| examples/hello.cc | Simplest example program for MADNESS |
| hyp.cc | |
| hyp.h | |
| DFcode/fci/ieor.c | |
| moldft/fci/ieor.c | |
| indexit.h | Provides IndexIterator |
| integral_constant.h | |
| interp.h | |
| interp3.cc | |
| interpolation_1d.h | Provides 1D cubic interpolation class |
| jimkernel.cc | |
| kain.cc | |
| key.h | Multidimension Key for MRA tree and associated iterators |
| lapack.cc | Partial interface from Tensor to LAPACK |
| lapack_functions.h | |
| lbdeux.h | Implements (2nd generation) static load/data balancing for functions |
| chem/lda.cc | |
| DFcode/lda.cc | |
| jacob/lda.cc | |
| tkato/lda.cc | |
| lda.h | |
| legendre.cc | Legendre quadrature, polynomials and scaling functions |
| legendre.h | |
| libxc.h | |
| lineplot.cc | |
| DFcode/fci/linux_cputime.c | |
| moldft/fci/linux_cputime.c | |
| localize_boys.cc | |
| lookup3.c | |
| mad_types.h | |
| madness.h | |
| madness_config.h | |
| mainpage.h | MADNESS |
| maxwell.cc | |
| DFcode/mcpfit.cc | |
| jacob/mcpfit.cc | |
| moldft/mcpfit.cc | |
| meminfo.cc | Memory stats per rank, usually platform specific calls. Invoke with rank and tag |
| mentity.cc | Simple management of molecular information and potential |
| mentity.h | |
| miketest.cc | |
| misc.h | Header to declare stuff which has not yet found a home |
| moldft-elem.cc | |
| DFcode/moldft.cc | |
| jacob/moldft.cc | |
| moldft/moldft.cc | |
| tkato/moldft.cc | |
| chem/molecularbasis.cc | |
| DFcode/molecularbasis.cc | |
| jacob/molecularbasis.cc | |
| tkato/molecularbasis.cc | |
| chem/molecularbasis.h | |
| DFcode/molecularbasis.h | |
| hf/molecularbasis.h | |
| jacob/molecularbasis.h | |
| tkato/molecularbasis.h | |
| molecularmask.h | |
| molecularsurface.cc | |
| chem/molecule.cc | |
| DFcode/molecule.cc | |
| jacob/molecule.cc | |
| tkato/molecule.cc | |
| chem/molecule.h | |
| DFcode/molecule.h | |
| jacob/molecule.h | |
| tkato/molecule.h | |
| molsys.cc | |
| molsys.h | Molecular system |
| move.h | |
| apps/chem/mp2.cc | |
| examples/mp2.cc | |
| mp2.h | Solves molecular MP2 equations |
| mpiar.h | |
| mpreal.cc | |
| mpreal.h | |
| mra-driver.cc | |
| mra.cc | |
| mra.h | Main include file for MADNESS and defines Function interface |
| mra1.cc | |
| mra2.cc | |
| mra3.cc | |
| mra4.cc | |
| mra5.cc | |
| mra6.cc | |
| mraimpl.h | Declaration and initialization of static data, some implementation, some instantiation |
| mraplot.cc | Function plotting utility |
| mtxm_gen.h | |
| mTxm_tune.cc | |
| bgp_tuning/mtxmq.cc | |
| mtxmq.cc | |
| mtxmq.h | |
| mtxmq_avx_rjh.cc | |
| muParser.cpp | Implementation of the standard floating point parser |
| muParser.h | Definition of the standard floating point parser |
| muParserBase.cpp | This file contains the basic implementation of the muparser engine |
| muParserBase.h | This file contains the class definition of the muparser engine |
| muParserBytecode.cpp | Implementation of the parser bytecode class |
| muParserBytecode.h | Definition of the parser bytecode class |
| muParserCallback.cpp | Implementation of the parser callback class |
| muParserCallback.h | Definition of the parser callback class |
| muParserComplex.h | This file contains a definition of a parser using complex numbers |
| muParserDef.h | This file contains standard definitions used by the parser |
| muParserDLL.h | This file contains the DLL interface of muparser |
| muParserError.cpp | |
| muParserError.h | This file defines the error class used by the parser |
| muParserFixes.h | This file contains compatibility fixes for some platforms |
| muParserInt.h | Definition of a parser using integer value |
| muParserStack.h | This file defines the stack used by muparser |
| muParserTest.h | This file contains the parser test class |
| muParserToken.h | This file contains the parser token definition |
| muParserTokenReader.cpp | This file contains the parser token reader implementation |
| muParserTokenReader.h | This file contains the parser token reader definition |
| mxm.h | Internal use only |
| mypmap.h | |
| nanophoto.cc | Code for the nanophotonics example in the article M.G. Reuter et al., Comput. Phys. Commun. 183, pp. 1-7 (2012) |
| navstokes_cosines.cc | Example Solving the Navier-Stokes equations |
| apps/chem/nemo.cc | |
| examples/nemo.cc | Solve the HF equations using numerical exponential MOs |
| nemo.h | |
| newsolver.cc | |
| nodefaults.h | Implements NO_DEFAULTS |
| nonlinschro.cc | Solves 1D nonlinear Schrödinger equation |
| nonlinsol.h | Example implementation of Krylov-subspace nonlinear equation solver |
| oep.cc | Optimized effective potentials for DFT |
| oldtest.cc | Test code for Tensor, TensorIterator, SliceTensor, etc |
| operator-maxwell.h | |
| operator.h | Implements most functionality of separated operators |
| outputwriter.h | |
| parar.h | Implements ParallelInputArchive and ParallelOutputArchive |
| phandler.h | Interface for the muParser library for turning user-defined functions into bytecode |
| plotao.cc | |
| ploterr.cc | |
| DFcode/pointgroup.h | |
| jacob/pointgroup.h | |
| moldft/pointgroup.h | |
| tkato/pointgroup.h | |
| poperator.h | |
| position_stream.cc | |
| posixmem.h | Implement dummy posix_memalign if it is missing on the system |
| potentialmanager.h | |
| power.h | |
| preal.cc | |
| print.cc | |
| print.h | Defines simple templates for printing to std::cout "a la Python" |
| print_seq.h | Implements print_seq ... included by world.h |
| projector.h | |
| projPsi.cc | |
| qmprop.cc | Implements BandlimitedPropagator and qm_free_particle_propagator |
| qmprop.h | Prototypes for qm propagator |
| ran.cc | |
| ran.h | |
| redirectio.cc | |
| ref.h | |
| response.cc | |
| response.h | Coupled-Purturbed HF/KS |
| safempi.cc | |
| safempi.h | Serializes calls to MPI in case it does not support THREAD_MULTIPLE |
| chem/SCF.cc | |
| tkato/SCF.cc | |
| chem/SCF.h | |
| tkato/SCF.h | |
| scfparam.h | Parameters of the SCF calculation |
| scopedptr.h | |
| scott.cc | |
| sdf_domainmask.h | Defines abstract interfaces and concrete classes signed distance functions and domain masks |
| sdf_shape_2D.h | Implements the SignedDFInterface for common 2-D geometric objects.This file provides signed distance functions for common 2-D geometric objects: |
| sdf_shape_3D.h | Implements the SignedDFInterface for common 3-D geometric objects.This file provides signed distance functions for common 3-D geometric objects: |
| sdf_shape_tester.cc | Demonstrates/tests use of 3D shape functions |
| shared_ptr.h | |
| shared_ptr_bits.h | |
| simplecache.h | |
| sininteg.cc | Compute the integral sin(x) x=0..10 |
| slice.h | Declares and implements Slice |
| solver.h | |
| solver_driver.cc | |
| solvers.cc | |
| solvers.h | Defines interfaces for optimization and non-linear equation solvers |
| spectralprop.h | Spectral propagator in time using semigroup approach |
| srconf.h | Handles the low-level details of a separated representation tensor |
| sse_cc.cc | |
| sse_cr.cc | |
| sse_rc.cc | |
| sse_rr.cc | |
| startup.cc | |
| stdarray.h | |
| stdarray_bits.h | |
| stubmpi.h | |
| svpe.cc | |
| svpe.h | |
| svpe_molecule_colloid.h | |
| apps/ii/systolic.h | |
| madness/tensor/systolic.h | |
| taskfn.h | |
| TAU.h | |
| TDA.cc | |
| TDA.h | |
| TDA_exops.h | |
| TDA_XC.cc | |
| TDA_XC.h | |
| tdhf.cc | Compute the time-dependent HF equations (currently CIS approximation) |
| tdhf_CIS.cc | |
| tdhf_CIS.h | |
| apps/tdse/tdse.cc | Evolves the hydrogen atom in imaginary and also real time |
| examples/tdse.cc | Evolves the hydrogen atom in imaginary and also real time |
| tdse.confused.cc | Evolves the hydrogen atom in imaginary and also real time |
| tdse1.cc | Evolves the 1D hydrogen atom in imaginary and also real time |
| tdse1d.cc | Example propagation of TDSE (translating atom) using various propagators |
| tdse4.cc | Evolves the hydrogen molecular ion in 4D ... 3 electron + 1 nuclear degree of freedom |
| tensor.cc | Completes the implementation of Tensor and instantiates all specializations for fast compiles |
| tensor.h | Defines and implements most of Tensor |
| tensor_lapack.h | Prototypes for a partial interface from Tensor to LAPACK |
| tensor_macros.h | Macros for easy and efficient iteration over tensors |
| tensor_spec.h | |
| tensorexcept.h | Declares and implements TensorException |
| tensoriter.cc | Implements TensorIterator |
| tensoriter.h | Declares TensorIterator |
| tensoriter_spec.h | |
| tensortrain.h | Defines and implements the tensor train decomposition as described in I.V. Oseledets, Siam J. Sci. Comput. 33, 2295 (2011) |
| textfsar.cc | |
| textfsar.h | Implements archive wrapping text file stream |
| tiny.cc | |
| tinystr.cc | |
| tinystr.h | |
| tinyxml.cc | |
| tinyxml.h | |
| tinyxmlerror.cc | |
| tinyxmlparser.cc | |
| transform3d.cc | |
| twoscale.cc | Routines to provide twoscale & correlation coeffs for Legendre basis |
| twoscale.h | |
| type_data.h | Defines and implements TensorTypeData, a type traits class |
| type_traits.h | |
| type_traits_bits.h | |
| typestuff.h | Grossly simplified Boost-like type traits and templates |
| uniqueid.h | |
| util.cc | |
| util.h | |
| vecar.h | Implements archive wrapping an STL vector |
| vector_factory.h | Declares and implements factories for short vectors |
| vmath.cc | |
| vmath.h | |
| vmra.h | Defines operations on vectors of FunctionsThis file defines a number of operations on vectors of functions. Assume v is a vector of NDIM-D functions of a certain type |
| vmra1.h | |
| vnucso.cc | Solves the spin-orbit nuclear potential problem |
| vtk.cc | |
| wannier.cc | |
| wavef.cc | |
| wavef.h | |
| wfSlice.cc | |
| world.cc | |
| world.h | This header should include pretty much everything needed for the parallel runtime |
| worldam.cc | |
| worldam.h | Implements active message layer for World on top of RMI layer |
| worlddc.h | Implements WorldContainer |
| worlddep.h | Defines DependencyInterface and CallbackInterface |
| worldexc.h | Implements MadnessException |
| worldfut.h | Implements Future |
| worldfwd.h | Implements World |
| worldgop.cc | |
| worldgop.h | Implements global operations |
| worldhash.h | Defines hash functions for use in distributed containers |
| worldhashmap.h | Defines and implements a concurrent hashmap |
| worldmem.cc | |
| worldmem.h | |
| worldmpi.cc | |
| worldmpi.h | Implements WorldMpiInterface |
| worldmutex.cc | |
| worldmutex.h | Implements Mutex, MutexFair, Spinlock, ConditionVariable |
| worldobj.h | Defines and implements WorldObject |
| worldpapi.cc | |
| worldpapi.h | |
| worldprofile.cc | |
| worldprofile.h | |
| worldptr.h | |
| worldrange.h | Implement Range class for parallel iteration |
| worldref.cc | |
| worldref.h | Implements RemoteReference which is for internal use |
| worldrmi.cc | |
| worldrmi.h | |
| worldser.h | Includes archive headers, and also the archive names into madness namespace |
| worldtask.cc | |
| worldtask.h | Defines TaskInterface and implements WorldTaskQueue and associated stuff |
| worldthread.cc | |
| worldthread.h | Implements Dqueue, Thread, ThreadBase and ThreadPool |
| worldtime.h | Wrappers around platform dependent timers and performance info |
| worldtypes.h | |
| wst_functional.h | |
| chem/xcfunctional.h | |
| DFcode/xcfunctional.h | |
| tkato/xcfunctional.h | |
| chem/xcfunctional_ldaonly.cc | |
| DFcode/xcfunctional_ldaonly.cc | |
| tkato/xcfunctional_ldaonly.cc | |
| chem/xcfunctional_libxc.cc | |
| DFcode/xcfunctional_libxc.cc | |
| tkato/xcfunctional_libxc.cc | |
| xcfunctional_madxc.cc | |
| y.cc | |
| y1.cc | |
| y_signed.cc | |
| y_varx.cc | |
