Contract ======== All method knobs for the OpenCPMD backend are fields of ``CPMDParams`` in ``schema/Potentials.capnp``. Geometry is never part of ``CPMDParams``; it is always a ``ForceInput`` step message (or the raw C array entry points that take positions and atomic numbers). Top-level ``CPMDParams`` fields =============================== +--------------------------+-------------------+------------------------+ | Feature ID | Field | Role | +==========================+===================+========================+ | ``params.functional`` | ``functional`` | Default DFT functional | | | | (also used when no | | | | ``dft`` section is | | | | present) | +--------------------------+-------------------+------------------------+ | ``params.cutOffRy`` | ``cutOffRy`` | Plane-wave cutoff in | | | | Rydberg | +--------------------------+-------------------+------------------------+ | ``params.charge`` | ``charge`` | System charge | +--------------------------+-------------------+------------------------+ | ``params.multiplicity`` | ``multiplicity`` | 2S+1; values ``> 1`` | | | | imply LSD defaults | +--------------------------+-------------------+------------------------+ | ``params.task`` | ``task`` | Frontend hint: | | | | ``energy``, | | | | ``gradient``, ``md``, | | | | ``optimize`` | +--------------------------+-------------------+------------------------+ | ``params.title`` | ``title`` | Optional comment | | | | header in rendered | | | | decks | +--------------------------+-------------------+------------------------+ | ``params.memoryMb`` | ``memoryMb`` | Frontend memory hint | +--------------------------+-------------------+------------------------+ | ``params.scratchDir`` | ``scratchDir`` | ``&CPMD FILEPATH`` and | | | | the working directory | | | | for CPMD output when | | | | ``permanentDir`` is | | | | empty | +--------------------------+-------------------+------------------------+ | ``params.permanentDir`` | ``permanentDir`` | ``&CPMD FILEPATH`` and | | | | the working directory | | | | for CPMD output; wins | | | | over ``scratchDir`` | +--------------------------+-------------------+------------------------+ | ``params.cpmdRoot`` | ``cpmdRoot`` | OpenCPMD source/build | | | | tree | +--------------------------+-------------------+------------------------+ | ``params.enginePath`` | ``enginePath`` | Frontend engine | | | | selection hint | +--------------------------+-------------------+------------------------+ | ``params.inputBlocks`` | ``inputBlocks`` | Raw ``&SECTION`` text | | | | blocks prepended to | | | | the deck | +--------------------------+-------------------+------------------------+ | ``params.inputSections`` | ``inputSections`` | Structured | | | | ``CPMDInputSection`` | | | | list | +--------------------------+-------------------+------------------------+ The feature-discovery table exposes these as ``params.`` IDs. Structured fields use ``params.inputSections.
.``, for example ``params.inputSections.cpmd.maxIter``, ``params.inputSections.dft.hfxScreening``, ``params.inputSections.system.cell``, and ``params.inputSections.pimd.directives``. Feature ID namespaces ===================== Feature IDs separate writable schema fields from parser/catalog capability rows. +-----------------------------------+----------------------------------+ | Namespace | Meaning | +===================================+==================================+ | ``abi.*`` | Exported C ABI symbols | +-----------------------------------+----------------------------------+ | ``params.*`` | Top-level ``CPMDParams`` fields | +-----------------------------------+----------------------------------+ | ``params.inputSections.*`` | Typed fields and directive | | | carriers inside | | | ``CPMDInputSection`` | +-----------------------------------+----------------------------------+ | ``params.inputSections.system.*`` | Structured ``&SYSTEM`` controls | | | such as cell, cutoff, Poisson, | | | KPOINTS, CDFT, pressure, and | | | stress fields | +-----------------------------------+----------------------------------+ | ``catalog.cpmd.*`` | Named ``&CPMD`` keyword | | | capability rows | +-----------------------------------+----------------------------------+ | ``catalog.dft.*`` | Named ``&DFT`` keyword | | | capability rows | +-----------------------------------+----------------------------------+ | ``catalog.section.*`` | OpenCPMD section names | | | discovered from parser | | | ``inscan('&SECTION')`` calls | +-----------------------------------+----------------------------------+ ``catalog.section.SYSTEM`` means the ``&SYSTEM`` deck section is recognized as a section kind. Individual ``&SYSTEM`` controls stay under ``params.inputSections.system.*`` rather than a separate ``catalog.system.*`` namespace. Manual keyword names do not always map to a ``catalog.cpmd.*`` feature ID. Use the field namespace when the renderer owns a typed section field: +-----------------------------------+-------------------------------------------------------------+-----------------------------------+ | Manual name | Feature or field ID | Rendered deck form | +===================================+=============================================================+===================================+ | ``BOX WALLS`` | ``params.inputSections.system.boxWalls`` | ``&SYSTEM`` / ``BOX WALLS`` | +-----------------------------------+-------------------------------------------------------------+-----------------------------------+ | ``MODIFIED GOEDECKER`` | ``params.inputSections.system.modifiedGoedecker`` | ``&SYSTEM`` / | | | | ``MODIFIED GOEDECKER`` | +-----------------------------------+-------------------------------------------------------------+-----------------------------------+ | ``MODIFIED GOEDECKER PARAMETERS`` | ``params.inputSections.system.modifiedGoedeckerParameters`` | ``&SYSTEM`` / | | | | ``MODIFIED GOEDECKER PARAMETERS`` | +-----------------------------------+-------------------------------------------------------------+-----------------------------------+ | ``SOC`` | ``catalog.cpmd.SOC`` and | ``&CPMD`` / | | | ``params.inputSections.cpmd.spinOrbitCouplingStates`` | ``SPIN-ORBIT COUPLING`` | +-----------------------------------+-------------------------------------------------------------+-----------------------------------+ ``FFTW WISDOM`` is not a typed feature row because the OpenCPMD manual source comments out that keyword and the parser tree used for inventory probing has no matching branch. Use ``inputSections.raw`` or ``inputBlocks`` only for a downstream tree that still accepts it. Mapping a CPMD manual line ========================== Use this order when turning a CPMD manual line into an ABI input: #. Search this page for the literal keyword spelling. #. Prefer a ``params.inputSections.
.`` row when one exists; that is the writable schema field. #. Use a ``catalog.cpmd.*`` row for recognized ``&CPMD`` keyword and inline option spellings. These rows are capability/discovery IDs; many render through an existing text field such as ``roksOptions``, ``langevinOptions``, or ``interfaceOptions``. #. Use a ``catalog.section.*`` row only to detect support for a whole OpenCPMD section such as ``&PIMD`` or ``&VDW``. #. Use ``set``, ``generic``, ``raw``, or top-level ``inputBlocks`` when no structured field or catalog row represents the required deck text. Examples: +---------------------------------------+-----------------------+------------------------------------------+ | Manual line | Writable carrier | Discovery row | +=======================================+=======================+==========================================+ | ``ROKS TRIPLET LOCALIZED EXPERT`` | ``roksOptions`` plus | ``catalog.cpmd.ROKS``, | | | ``roksExpertPayload`` | ``catalog.cpmd.ROKS_LOCALIZED``, | | | | ``catalog.cpmd.ROKS_EXPERT`` | +---------------------------------------+-----------------------+------------------------------------------+ | ``LANGEVIN SMART MOVECM CENTROIDOFF`` | ``langevinOptions`` | ``catalog.cpmd.LANGEVIN_SMART``, | | | plus | ``catalog.cpmd.LANGEVIN_MOVECM``, | | | ``langevinParameter`` | ``catalog.cpmd.LANGEVIN_CENTROIDOFF`` | +---------------------------------------+-----------------------+------------------------------------------+ | ``INTERFACE GMX ESP PCGFIRST`` | ``interfaceOptions`` | ``catalog.cpmd.INTERFACE_GMX``, | | | | ``catalog.cpmd.INTERFACE_ESP``, | | | | ``catalog.cpmd.INTERFACE_PCGFIRST`` | +---------------------------------------+-----------------------+------------------------------------------+ | ``CENTER MOLECULE ON`` | ``centerMoleculeOn`` | ``catalog.cpmd.CENTER_MOLECULE_ON`` | +---------------------------------------+-----------------------+------------------------------------------+ | ``BOX WALLS`` in ``&SYSTEM`` | ``system.boxWalls`` | ``params.inputSections.system.boxWalls`` | +---------------------------------------+-----------------------+------------------------------------------+ Inventory guardrails ==================== The inventory files are part of the public compatibility contract, not only generated lookup data. ``schema/inventory/cpmd_cp_keywords.txt`` lists base ``&CPMD`` controls that must exist as normalized ``catalog.cpmd.*`` feature rows. Punctuation and spaces normalize to underscores, so ``FREE-ENERGY`` maps to ``catalog.cpmd.FREE_ENERGY``. The JSON inventory carries both ``opencpmd_inscan_sections`` and ``cpmd_sections``; they must describe the same OpenCPMD parser section set. ``catalog.section.*`` feature rows must be owned by that set and by the checked-in ``schema/inventory/opencpmd_sections.txt`` allowlist. Run the focused inventory guards with: .. code:: bash meson test -C build \ feature-inventory cpmd-base-keyword-inventory \ cpmd-params-field-inventory cpmd-public-abi-inventory \ stub-abi-symbol-coverage \ shared-dlopen-symbol-coverage \ cpmd-schema-render-coverage cpmd-option-token-coverage \ cpmd-typed-render-field-coverage cpmd-long-tail-section-coverage \ cpmd-escape-hatch-coverage \ --print-errorlogs ``feature-inventory`` cross-checks the JSON inventory against the schema, public C feature table, README, and this reference page. When ``CPMD_ROOT`` points at an OpenCPMD tree, it also compares parser ``inscan('&SECTION')`` calls with the checked-in section inventory. ``cpmd-base-keyword-inventory`` proves the base keyword list cannot drop a ``catalog.cpmd.*`` row silently. ``cpmd-params-field-inventory`` requires every top-level ``CPMDParams`` schema field to keep a ``params.*`` feature row and rejects duplicate inventory IDs/lists and C feature table duplicates before set comparisons can hide them. ``cpmd-public-abi-inventory`` requires every public ``cpmdc_*`` header function to resolve through ``abi_symbols`` and the feature table, then verifies the native ``src/cpmdc.c``, stub ``src/cpmdc_stub.c``, or shared ``src/cpmdc_features.c`` implementation that exports it. ``stub-abi-symbol-coverage`` requires the standalone stub test to assert every ``abi_symbols`` feature row is present and stub-applicable. ``shared-dlopen-symbol-coverage`` requires the shared-library ``dlopen`` test to load every ``abi_symbols`` entry from ``libcpmdc.so``. ``cpmd-schema-render-coverage`` requires typed ``CPMDCpmdSection`` fields to appear in the catalog render fixtures, and ``cpmd-option-token-coverage`` requires inline option spellings in Cap'n Proto fixtures to have render coverage. ``cpmd-typed-render-field-coverage`` requires typed ``cpmd``, ``system``, ``dft``, and ``atoms`` fields to appear in render fixtures or render assertions. ``cpmd-long-tail-section-coverage`` requires every ``CPMDDirectiveSection`` union arm to appear in the long-tail fixture, render assertions, and this reference page. ``cpmd-escape-hatch-coverage`` requires ``inputBlocks``, ``generic``, ``set``, and ``raw`` carriers to stay covered by schema, fixtures, render tests, and this reference page. ``CPMDInputSection`` kinds ========================== +------------------+--------------------------+--------------------------+ | Kind | Cap'n Proto type | Deck effect | +==================+==========================+==========================+ | ``atom`` | ``CPMDDirectiveSection`` | ``&ATOM`` keyword/value | | | | lines and nested | | | | subsections | +------------------+--------------------------+--------------------------+ | ``cpmd`` | ``CPMDCpmdSection`` | ``&CPMD`` | | | | (wavefunction/geometry | | | | optimization, MD, | | | | isolated/centered | | | | molecule controls, | | | | convergence, iteration | | | | limits, timestep, | | | | electron mass, …) | +------------------+--------------------------+--------------------------+ | ``system`` | ``CPMDSystemSection`` | ``&SYSTEM`` (symmetry, | | | | cell/reference/classical | | | | cell, cutoff/grid/mesh | | | | controls, state | | | | occupation, external | | | | fields, CDFT Gaussian | | | | controls, | | | | pressure/stress | | | | controls, Poisson | | | | solver, | | | | surface/polymer/cluster, | | | | charge, …) | +------------------+--------------------------+--------------------------+ | ``dft`` | ``CPMDDftSection`` | ``&DFT`` (functional, | | | | LSD, GC cutoff, XC | | | | driver, hybrid/Hubbard | | | | scalars, extra | | | | directives) | +------------------+--------------------------+--------------------------+ | ``atoms`` | ``CPMDAtomsSection`` | ``&ATOMS`` | | | | (pseudopotential lines; | | | | coordinates come from | | | | ``ForceInput``) | +------------------+--------------------------+--------------------------+ | ``basis`` | ``CPMDDirectiveSection`` | ``&BASIS`` keyword/value | | | | lines and nested | | | | subsections | +------------------+--------------------------+--------------------------+ | ``clas`` | ``CPMDDirectiveSection`` | ``&CLAS`` keyword/value | | | | lines and nested | | | | subsections | +------------------+--------------------------+--------------------------+ | ``eam`` | ``CPMDDirectiveSection`` | ``&EAM`` keyword/value | | | | lines and nested | | | | subsections | +------------------+--------------------------+--------------------------+ | ``exte`` | ``CPMDDirectiveSection`` | ``&EXTE`` keyword/value | | | | lines and nested | | | | subsections | +------------------+--------------------------+--------------------------+ | ``hardness`` | ``CPMDDirectiveSection`` | ``&HARDNESS`` | | | | keyword/value lines and | | | | nested subsections | +------------------+--------------------------+--------------------------+ | ``info`` | ``CPMDDirectiveSection`` | ``&INFO`` keyword/value | | | | lines and nested | | | | subsections | +------------------+--------------------------+--------------------------+ | ``linres`` | ``CPMDDirectiveSection`` | ``&LINRES`` | | | | keyword/value lines and | | | | nested subsections | +------------------+--------------------------+--------------------------+ | ``molstates`` | ``CPMDDirectiveSection`` | ``&MOLSTATES`` | | | | keyword/value lines and | | | | nested subsections | +------------------+--------------------------+--------------------------+ | ``mts`` | ``CPMDDirectiveSection`` | ``&MTS`` keyword/value | | | | lines and nested | | | | subsections | +------------------+--------------------------+--------------------------+ | ``nlcc`` | ``CPMDDirectiveSection`` | ``&NLCC`` keyword/value | | | | lines and nested | | | | subsections | +------------------+--------------------------+--------------------------+ | ``path`` | ``CPMDDirectiveSection`` | ``&PATH`` keyword/value | | | | lines and nested | | | | subsections | +------------------+--------------------------+--------------------------+ | ``pimd`` | ``CPMDDirectiveSection`` | ``&PIMD`` keyword/value | | | | lines and nested | | | | subsections | +------------------+--------------------------+--------------------------+ | ``potential`` | ``CPMDDirectiveSection`` | ``&POTENTIAL`` | | | | keyword/value lines and | | | | nested subsections | +------------------+--------------------------+--------------------------+ | ``prop`` | ``CPMDDirectiveSection`` | ``&PROP`` keyword/value | | | | lines and nested | | | | subsections | +------------------+--------------------------+--------------------------+ | ``ptddft`` | ``CPMDDirectiveSection`` | ``&PTDDFT`` | | | | keyword/value lines and | | | | nested subsections | +------------------+--------------------------+--------------------------+ | ``resp`` | ``CPMDDirectiveSection`` | ``&RESP`` keyword/value | | | | lines and nested | | | | subsections | +------------------+--------------------------+--------------------------+ | ``tddft`` | ``CPMDDirectiveSection`` | ``&TDDFT`` keyword/value | | | | lines and nested | | | | subsections | +------------------+--------------------------+--------------------------+ | ``vdw`` | ``CPMDDirectiveSection`` | ``&VDW`` keyword/value | | | | lines and nested | | | | subsections such as | | | | ``EMPIRICAL CORRECTION`` | +------------------+--------------------------+--------------------------+ | ``vectors`` | ``CPMDDirectiveSection`` | ``&VECTORS`` | | | | keyword/value lines and | | | | nested subsections | +------------------+--------------------------+--------------------------+ | ``wavefunction`` | ``CPMDDirectiveSection`` | ``&WAVEFUNCTION`` | | | | keyword/value lines and | | | | nested subsections | +------------------+--------------------------+--------------------------+ | ``generic`` | ``CPMDGenericSection`` | Arbitrary ``&NAME`` … | | | | ``&END`` | +------------------+--------------------------+--------------------------+ | ``set`` | ``CPMDSetDirective`` | Embed-path logical | | | | ``SECTION.KEYWORD`` | | | | merged into the section | +------------------+--------------------------+--------------------------+ | ``raw`` | ``Text`` | Full section text | | | | inserted as-is | +------------------+--------------------------+--------------------------+ Missing core sections receive minimal defaults from the renderer so a sparse ``CPMDParams`` still produces a valid-looking deck for debugging. When structured ``dft`` or ``system`` sections provide scalar method values (functional, cutoff, charge, multiplicity), those section values are also the effective embed configuration passed through the C ABI. For geometry deck rendering, ``atoms.pseudopotentials`` groups ``ForceInput`` coordinates by element symbol. Explicit pseudopotential entries accept standard element symbols and must cover every atomic number present in the step geometry; otherwise rendering fails. When no ``atoms`` section is supplied, the renderer only provides built-in BLYP pseudopotential defaults for H and O. An explicit ``atoms`` section may rely on those H/O defaults while still carrying ``CPMDDirective`` entries for additional ``&ATOMS`` keywords. Escape hatches ============== Long-tail CPMD keywords go in ``CPMDDirective`` lists or ``subsections`` inside the matching typed section, ``CPMDSetDirective`` dotted keys, ``CPMDInputSection.raw``, or ``inputBlocks``. ``&VDW`` uses ``subsections`` for nested blocks such as ``EMPIRICAL CORRECTION``. ``set.key`` uses ``SECTION.KEYWORD`` form, for example ``CPMD.PRINT FORCES ON`` or ``SYSTEM.POISSON SOLVER HOCKNEY``; non-empty ``set.value`` is emitted on the following indented line. Prefer new structured fields in the schema over inventing a second config file format. Choosing an input carrier ========================= Use the most structured carrier that represents the deck intent. The usual path is: #. Put functional, cutoff, charge, multiplicity, task, and embed hints in the top-level ``CPMDParams`` fields. #. Put named OpenCPMD section controls in typed ``inputSections`` arms such as ``system``, ``cpmd``, ``dft``, and ``atoms``. #. Put extra section keywords in that section's ``directives`` list when they naturally belong to a typed section. #. Use ``set`` for one merge-only keyword, ``generic`` for a non-catalog section alias, and ``raw`` or ``inputBlocks`` for text that must remain literal. +------------------------+----------------------+----------------------+ | Requirement | Carrier | Reason | +========================+======================+======================+ | Supported OpenCPMD | typed section field | Schema readers, | | ``inscan('&SECTION')`` | | tests, and feature | | block | | discovery can name | | | | the field directly | +------------------------+----------------------+----------------------+ | One extra keyword | ``set`` | The renderer merges | | inside a generated | | it into the matching | | section | | section without | | | | duplicating defaults | +------------------------+----------------------+----------------------+ | Non-catalog section | ``generic`` | The section remains | | alias with ordinary | | structured even when | | keyword/argument lines | | it is not an | | | | inventory ID | +------------------------+----------------------+----------------------+ | Existing deck text | ``raw`` or | The renderer does | | that must survive | ``inputBlocks`` | not reinterpret the | | byte-for-byte apart | | fragment | | from surrounding | | | | output | | | +------------------------+----------------------+----------------------+ For example, a compact typed setup with one extra ``&SYSTEM`` keyword looks like: .. code:: capnp ( functional = "PBE0", cutOffRy = 85.0, multiplicity = 2, task = "gradient", inputSections = [ ( system = ( symmetry = 0, angstrom = true, cutOffRy = 85.0, cell = [12.0, 1.0, 1.0, 0.0, 0.0, 0.0] ) ), ( cpmd = ( optimizeWavefunction = true, convergenceOrbitals = 1.0e-6, maxStep = 50, electronMass = 450.0 ) ), ( dft = ( functional = "PBE0", lsd = true, hfx = true, hfxScreening = "0.2" ) ), ( atoms = ( pseudopotentials = [ ( element = "O", path = "O_MT_BLYP.psp", lmax = 1 ), ( element = "H", path = "H_CVB_BLYP.psp", lmax = 0 ) ] ) ), ( set = ( key = "SYSTEM.POISSON SOLVER", value = "HOCKNEY" ) ) ] ) Catalog section exposure ======================== The public feature table advertises every OpenCPMD ``inscan('&SECTION')`` name as a ``catalog.section.`` feature ID. Typed sections have dedicated schema arms; every section can still be rendered through ``set``, ``generic``, ``raw``, or ``inputBlocks`` when a dedicated field is unnecessary. +----------------------------------+-------------------+------------------------+ | Feature ID | Deck section | ABI carrier | +==================================+===================+========================+ | ``catalog.section.ATOM`` | ``&ATOM`` | typed ``atom``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.ATOMS`` | ``&ATOMS`` | typed ``atoms``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.BASIS`` | ``&BASIS`` | typed ``basis``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.CLAS`` | ``&CLAS`` | typed ``clas``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.CPMD`` | ``&CPMD`` | typed ``cpmd``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.DFT`` | ``&DFT`` | typed ``dft``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.EAM`` | ``&EAM`` | typed ``eam``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.EXTE`` | ``&EXTE`` | typed ``exte``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.HARDNESS`` | ``&HARDNESS`` | typed ``hardness``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.INFO`` | ``&INFO`` | typed ``info``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.LINRES`` | ``&LINRES`` | typed ``linres``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.MOLSTATES`` | ``&MOLSTATES`` | typed ``molstates``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.MTS`` | ``&MTS`` | typed ``mts``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.NLCC`` | ``&NLCC`` | typed ``nlcc``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.PATH`` | ``&PATH`` | typed ``path``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.PIMD`` | ``&PIMD`` | typed ``pimd``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.POTENTIAL`` | ``&POTENTIAL`` | typed ``potential``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.PROP`` | ``&PROP`` | typed ``prop``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.PTDDFT`` | ``&PTDDFT`` | typed ``ptddft``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.RESP`` | ``&RESP`` | typed ``resp``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.SYSTEM`` | ``&SYSTEM`` | typed ``system``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.TDDFT`` | ``&TDDFT`` | typed ``tddft``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.VDW`` | ``&VDW`` | typed ``vdw``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.VECTORS`` | ``&VECTORS`` | typed ``vectors``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ | ``catalog.section.WAVEFUNCTION`` | ``&WAVEFUNCTION`` | typed | | | | ``wavefunction``, | | | | ``set``, ``generic``, | | | | ``raw``, or | | | | ``inputBlocks`` | +----------------------------------+-------------------+------------------------+ Other structured parameter features =================================== These ``params.inputSections.*`` IDs cover carriers and fields that are not single CPMD/DFT catalog keyword rows in the typed tables below. +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | Parameter feature ID | Field | Deck effect | +=======================================================================+==================================================+===========================================+ | ``params.inputSections.generic.name`` | ``generic.name`` | Section name for an arbitrary ``&NAME`` | | | | block | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.generic.directives`` | ``generic.directives`` | Keyword/value lines inside the generic | | | | section | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.atom.directives`` | ``atom.directives`` | Keyword/value lines inside ``&ATOM`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.atom.subsections`` | ``atom.subsections`` | Nested blocks inside ``&ATOM`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.symmetry`` | ``system.symmetry`` | ``&SYSTEM SYMMETRY`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.angstrom`` | ``system.angstrom`` | ``&SYSTEM ANGSTROM`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.cell`` | ``system.cell`` | ``&SYSTEM CELL`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.cellAbsolute`` | ``system.cellAbsolute`` | Add ``ABSOLUTE`` to ``&SYSTEM CELL`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.cellDegree`` | ``system.cellDegree`` | Add ``DEGREE`` to ``&SYSTEM CELL`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.cellVectors`` | ``system.cellVectors`` | Add ``VECTORS`` to ``&SYSTEM CELL`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.referenceCell`` | ``system.referenceCell`` | ``&SYSTEM REFERENCE CELL`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.referenceCellAbsolute`` | ``system.referenceCellAbsolute`` | Add ``ABSOLUTE`` to ``REFERENCE CELL`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.referenceCellDegree`` | ``system.referenceCellDegree`` | Add ``DEGREE`` to ``REFERENCE CELL`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.referenceCellVectors`` | ``system.referenceCellVectors`` | Add ``VECTORS`` to ``REFERENCE CELL`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.classicalCell`` | ``system.classicalCell`` | ``&SYSTEM CLASSICAL CELL`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.classicalCellAbsolute`` | ``system.classicalCellAbsolute`` | Add ``ABSOLUTE`` to ``CLASSICAL CELL`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.classicalCellDegree`` | ``system.classicalCellDegree`` | Add ``DEGREE`` to ``CLASSICAL CELL`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.isotropicCell`` | ``system.isotropicCell`` | ``&SYSTEM ISOTROPIC CELL`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.zFlexibleCell`` | ``system.zFlexibleCell`` | ``&SYSTEM ZFLEXIBLE CELL`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.checkSymmetryPrecision`` | ``system.checkSymmetryPrecision`` | ``&SYSTEM CHECK SYMMETRY`` precision | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.checkSymmetryOff`` | ``system.checkSymmetryOff`` | ``&SYSTEM CHECK SYMMETRY OFF`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.cutOffRy`` | ``system.cutOffRy`` | ``&SYSTEM CUTOFF`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.cutoffShape`` | ``system.cutoffShape`` | ``&SYSTEM SPHERICAL/NOSPHERICAL CUTOFF`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.hfxCutoff`` | ``system.hfxCutoff`` | ``&SYSTEM HFX CUTOFF`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.scale`` | ``system.scale`` | ``&SYSTEM SCALE S=`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.scaleX`` | ``system.scaleX`` | ``&SYSTEM SCALE SX=`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.scaleY`` | ``system.scaleY`` | ``&SYSTEM SCALE SY=`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.scaleZ`` | ``system.scaleZ`` | ``&SYSTEM SCALE SZ=`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.scaleCartesian`` | ``system.scaleCartesian`` | Add ``CARTESIAN`` to ``&SYSTEM SCALE`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.charge`` | ``system.charge`` | ``&SYSTEM CHARGE`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.multiplicity`` | ``system.multiplicity`` | ``&SYSTEM MULTIPLICITY`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.nSup`` | ``system.nSup`` | ``&SYSTEM NSUP`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.states`` | ``system.states`` | ``&SYSTEM STATES`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.occupation`` | ``system.occupation`` | ``&SYSTEM OCCUPATION`` values | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.occupationFixed`` | ``system.occupationFixed`` | Add ``FIXED`` to ``&SYSTEM OCCUPATION`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.externalField`` | ``system.externalField`` | ``&SYSTEM EXTERNAL FIELD`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.wCut`` | ``system.wCut`` | ``&SYSTEM WCUT`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.wGauss`` | ``system.wGauss`` | ``&SYSTEM WGAUSS`` sigma values | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.couplingsFiniteDifference`` | ``system.couplingsFiniteDifference`` | Add ``FD`` to ``&SYSTEM COUPLINGS`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.couplingsFiniteDifferenceDisplacement`` | ``system.couplingsFiniteDifferenceDisplacement`` | ``&SYSTEM COUPLINGS FD=`` displacement | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.couplingsProductDisplacement`` | ``system.couplingsProductDisplacement`` | ``&SYSTEM COUPLINGS PROD=`` displacement | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.couplingsLinres`` | ``system.couplingsLinres`` | Add ``LINRES`` to ``&SYSTEM COUPLINGS`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.couplingsLinresTolerance`` | ``system.couplingsLinresTolerance`` | Add ``TOL=`` to ``COUPLINGS LINRES`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.couplingsLinresNvects`` | ``system.couplingsLinresNvects`` | Add ``NVECT=`` to ``COUPLINGS LINRES`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.couplingsLinresSpecify`` | ``system.couplingsLinresSpecify`` | Add ``SPECIFY`` to ``COUPLINGS LINRES`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.couplingsLinresThresholds`` | ``system.couplingsLinresThresholds`` | Add ``THRESHOLDS`` payload to | | | | ``COUPLINGS LINRES`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.couplingsLinresBruteForce`` | ``system.couplingsLinresBruteForce`` | Add ``BRUTE FORCE`` to | | | | ``COUPLINGS LINRES`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.couplingsSurfaces`` | ``system.couplingsSurfaces`` | ``&SYSTEM COUPLINGS NSURF=`` surface | | | | triples | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.couplingsFiniteDifferenceAtoms`` | ``system.couplingsFiniteDifferenceAtoms`` | ``&SYSTEM COUPLINGS NAT=`` atom list | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.cdftDonorAtoms`` | ``system.cdftDonorAtoms`` | ``&SYSTEM DONOR`` atom list | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.cdftDonorWeights`` | ``system.cdftDonorWeights`` | Add ``WMULT`` weights to ``DONOR`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.cdftAcceptorAtoms`` | ``system.cdftAcceptorAtoms`` | ``&SYSTEM ACCEPTOR`` atom list | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.cdftAcceptorHdasDonors`` | ``system.cdftAcceptorHdasDonors`` | Add ``HDAS`` donor list to ``ACCEPTOR`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.cdftAcceptorWeights`` | ``system.cdftAcceptorWeights`` | Add ``WMULT`` weights to ``ACCEPTOR`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.pointGroup`` | ``system.pointGroup`` | ``&SYSTEM POINT GROUP`` selector line | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.pointGroupMolecule`` | ``system.pointGroupMolecule`` | Add ``MOLECULE`` to ``POINT GROUP`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.pointGroupDelta`` | ``system.pointGroupDelta`` | ``&SYSTEM POINT GROUP DELTA=`` accuracy | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.lowSpinExcitation`` | ``system.lowSpinExcitation`` | ``&SYSTEM LOW SPIN EXCITATION`` options | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.lowSpinExcitationLsets`` | ``system.lowSpinExcitationLsets`` | Add ``LSETS`` to ``LOW SPIN EXCITATION`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.lowSpinExcitationPenalty`` | ``system.lowSpinExcitationPenalty`` | ``&SYSTEM LOW SPIN EXCITATION PENALTY`` | | | | value | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.lseParameters`` | ``system.lseParameters`` | ``&SYSTEM LSE PARAMETERS`` lsea/lseb | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.modifiedGoedecker`` | ``system.modifiedGoedecker`` | ``&SYSTEM MODIFIED GOEDECKER`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.modifiedGoedeckerParameters`` | ``system.modifiedGoedeckerParameters`` | ``&SYSTEM MODIFIED GOEDECKER PARAMETERS`` | | | | lambda values | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.energyProfile`` | ``system.energyProfile`` | ``&SYSTEM ENERGY PROFILE`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.densityCutOffRy`` | ``system.densityCutOffRy`` | ``&SYSTEM DENSITY CUTOFF`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.densityCutoffNumber`` | ``system.densityCutoffNumber`` | ``&SYSTEM DENSITY CUTOFF NUMBER`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.dual`` | ``system.dual`` | ``&SYSTEM DUAL`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.constantCutoff`` | ``system.constantCutoff`` | ``&SYSTEM CONSTANT CUTOFF`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.boxWalls`` | ``system.boxWalls`` | ``&SYSTEM BOX WALLS`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.poissonSolver`` | ``system.poissonSolver`` | ``&SYSTEM POISSON SOLVER`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.poissonParameter`` | ``system.poissonParameter`` | Optional ``POISSON ... PARAMETER`` value | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.mesh`` | ``system.mesh`` | ``&SYSTEM MESH`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.kpoints`` | ``system.kpoints`` | ``&SYSTEM KPOINTS`` explicit weighted | | | | points | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.kpointsScaled`` | ``system.kpointsScaled`` | Add ``SCALED`` to ``&SYSTEM KPOINTS`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.kpointsOnlyDiagonal`` | ``system.kpointsOnlyDiagonal`` | Add ``ONLYDIAG`` to ``&SYSTEM KPOINTS`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.kpointsBlock`` | ``system.kpointsBlock`` | Add ``BLOCK=`` to ``&SYSTEM KPOINTS`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.kpointsBlockAll`` | ``system.kpointsBlockAll`` | Add ``ALL`` to ``KPOINTS BLOCK`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.kpointsBlockCalculated`` | ``system.kpointsBlockCalculated`` | Add ``CALCULATED`` to ``KPOINTS BLOCK`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.kpointsBlockNoSwap`` | ``system.kpointsBlockNoSwap`` | Add ``NOSWAP`` to ``KPOINTS BLOCK`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.kpointsMonkhorstPack`` | ``system.kpointsMonkhorstPack`` | ``&SYSTEM KPOINTS MONKHORST-PACK`` mesh | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.kpointsMonkhorstSymmetrized`` | ``system.kpointsMonkhorstSymmetrized`` | Add ``SYMMETRIZED`` to | | | | ``KPOINTS MONKHORST-PACK`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.kpointsMonkhorstFull`` | ``system.kpointsMonkhorstFull`` | Add ``FULL`` to | | | | ``KPOINTS MONKHORST-PACK`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.kpointsMonkhorstKdp`` | ``system.kpointsMonkhorstKdp`` | Add ``KDP`` to ``KPOINTS MONKHORST-PACK`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.kpointsMonkhorstShift`` | ``system.kpointsMonkhorstShift`` | Add mesh-line ``SHIFT=`` to | | | | ``KPOINTS MONKHORST-PACK`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.kpointBands`` | ``system.kpointBands`` | ``&SYSTEM KPOINTS BANDS`` segments | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.doubleGrid`` | ``system.doubleGrid`` | ``&SYSTEM DOUBLE GRID`` ``ON`` or ``OFF`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.symmetrizeCoordinates`` | ``system.symmetrizeCoordinates`` | ``&SYSTEM SYMMETRIZE COORDINATES`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.tesr`` | ``system.tesr`` | ``&SYSTEM TESR`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.surface`` | ``system.surface`` | ``&SYSTEM SURFACE`` direction | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.polymer`` | ``system.polymer`` | ``&SYSTEM POLYMER`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.cluster`` | ``system.cluster`` | ``&SYSTEM CLUSTER`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.pressure`` | ``system.pressure`` | ``&SYSTEM PRESSURE`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.stressTensor`` | ``system.stressTensor`` | ``&SYSTEM STRESS TENSOR`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.shockVelocity`` | ``system.shockVelocity`` | ``&SYSTEM SHOCK VELOCITY`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.system.directives`` | ``system.directives`` | Additional ``&SYSTEM`` keyword/value | | | | lines | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.basis.directives`` | ``basis.directives`` | Keyword/value lines inside ``&BASIS`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.basis.subsections`` | ``basis.subsections`` | Nested blocks inside ``&BASIS`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.cpmd.directives`` | ``cpmd.directives`` | Additional ``&CPMD`` keyword/value lines | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.dft.directives`` | ``dft.directives`` | Additional ``&DFT`` keyword/value lines | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.clas.directives`` | ``clas.directives`` | Keyword/value lines inside ``&CLAS`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.clas.subsections`` | ``clas.subsections`` | Nested blocks inside ``&CLAS`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.eam.directives`` | ``eam.directives`` | Keyword/value lines inside ``&EAM`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.eam.subsections`` | ``eam.subsections`` | Nested blocks inside ``&EAM`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.exte.directives`` | ``exte.directives`` | Keyword/value lines inside ``&EXTE`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.exte.subsections`` | ``exte.subsections`` | Nested blocks inside ``&EXTE`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.hardness.directives`` | ``hardness.directives`` | Keyword/value lines inside ``&HARDNESS`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.hardness.subsections`` | ``hardness.subsections`` | Nested blocks inside ``&HARDNESS`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.info.directives`` | ``info.directives`` | Keyword/value lines inside ``&INFO`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.info.subsections`` | ``info.subsections`` | Nested blocks inside ``&INFO`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.linres.directives`` | ``linres.directives`` | Keyword/value lines inside ``&LINRES`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.linres.subsections`` | ``linres.subsections`` | Nested blocks inside ``&LINRES`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.molstates.directives`` | ``molstates.directives`` | Keyword/value lines inside ``&MOLSTATES`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.molstates.subsections`` | ``molstates.subsections`` | Nested blocks inside ``&MOLSTATES`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.mts.directives`` | ``mts.directives`` | Keyword/value lines inside ``&MTS`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.mts.subsections`` | ``mts.subsections`` | Nested blocks inside ``&MTS`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.nlcc.directives`` | ``nlcc.directives`` | Keyword/value lines inside ``&NLCC`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.nlcc.subsections`` | ``nlcc.subsections`` | Nested blocks inside ``&NLCC`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.path.directives`` | ``path.directives`` | Keyword/value lines inside ``&PATH`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.path.subsections`` | ``path.subsections`` | Nested blocks inside ``&PATH`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.pimd.directives`` | ``pimd.directives`` | Keyword/value lines inside ``&PIMD`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.pimd.subsections`` | ``pimd.subsections`` | Nested blocks inside ``&PIMD`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.potential.directives`` | ``potential.directives`` | Keyword/value lines inside ``&POTENTIAL`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.potential.subsections`` | ``potential.subsections`` | Nested blocks inside ``&POTENTIAL`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.prop.directives`` | ``prop.directives`` | Keyword/value lines inside ``&PROP`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.prop.subsections`` | ``prop.subsections`` | Nested blocks inside ``&PROP`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.ptddft.directives`` | ``ptddft.directives`` | Keyword/value lines inside ``&PTDDFT`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.ptddft.subsections`` | ``ptddft.subsections`` | Nested blocks inside ``&PTDDFT`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.resp.directives`` | ``resp.directives`` | Keyword/value lines inside ``&RESP`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.resp.subsections`` | ``resp.subsections`` | Nested blocks inside ``&RESP`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.tddft.directives`` | ``tddft.directives`` | Keyword/value lines inside ``&TDDFT`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.tddft.subsections`` | ``tddft.subsections`` | Nested blocks inside ``&TDDFT`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.vdw.directives`` | ``vdw.directives`` | Keyword/value lines inside ``&VDW`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.vdw.subsections`` | ``vdw.subsections`` | Nested blocks inside ``&VDW``, including | | | | ``EMPIRICAL CORRECTION`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.vectors.directives`` | ``vectors.directives`` | Keyword/value lines inside ``&VECTORS`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.vectors.subsections`` | ``vectors.subsections`` | Nested blocks inside ``&VECTORS`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.wavefunction.directives`` | ``wavefunction.directives`` | Keyword/value lines inside | | | | ``&WAVEFUNCTION`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.wavefunction.subsections`` | ``wavefunction.subsections`` | Nested blocks inside ``&WAVEFUNCTION`` | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.atoms.pseudopotentials`` | ``atoms.pseudopotentials`` | Pseudopotential entries grouped with | | | | ``ForceInput`` coordinates | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.atoms.constraints`` | ``atoms.constraints`` | CONSTRAINTS block entries | | | | (FIX/DIST/BEND/TORSION) | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.atoms.isotopes`` | ``atoms.isotopes`` | ISOTOPE per-species mass overrides | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.atoms.velocities`` | ``atoms.velocities`` | VELOCITIES block initial velocities | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.atoms.dummyAtoms`` | ``atoms.dummyAtoms`` | DUMMY ATOMS entries (types 1-4) | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.atoms.changeBonds`` | ``atoms.changeBonds`` | CHANGE BONDS lines | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.atoms.generate`` | ``atoms.generate`` | GENERATE COORDINATES flag | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.dft.hubbardU`` | ``dft.hubbardU`` | Structured HUBBARD U per-species entries | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.dft.hfxWfcCutoff`` | ``dft.hfxWfcCutoff`` | HFX WFC CUTOFF value | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.dft.hfxBlock`` | ``dft.hfxBlock`` | HFX BLOCK size | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.dft.hfxDistribution`` | ``dft.hfxDistribution`` | HFX DISTRIBUTION scheme | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.atoms.directives`` | ``atoms.directives`` | Additional non-coordinate ``&ATOMS`` | | | | keyword/value lines | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.set.key`` | ``set.key`` | Dotted ``SECTION.KEYWORD`` merge target | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.set.value`` | ``set.value`` | Optional value emitted under the dotted | | | | key | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ | ``params.inputSections.raw`` | ``raw`` | Full section text inserted as-is | +-----------------------------------------------------------------------+--------------------------------------------------+-------------------------------------------+ Typed ``&CPMD`` controls ======================== ``CPMDCpmdSection`` exposes these driver controls directly; parser-accepted escape-hatch rows use ``directives``. The feature IDs are the stable discovery keys returned by ``cpmdc_feature_table()``. +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | Catalog feature ID | Parameter feature ID | Field | Deck keyword | +==========================================================+===================================================================+=========================================+=============================================+ | ``catalog.cpmd.OPTIMIZE_WAVEFUNCTION`` | ``params.inputSections.cpmd.optimizeWavefunction`` | ``optimizeWavefunction`` | ``OPTIMIZE WAVEFUNCTION`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.OPTIMIZE_GEOMETRY`` | ``params.inputSections.cpmd.optimizeGeometry`` | ``optimizeGeometry`` | ``OPTIMIZE GEOMETRY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.OPTIMIZE_GEOMETRY_OPTIONS`` | ``params.inputSections.cpmd.optimizeGeometryOptions`` | ``optimizeGeometryOptions`` | ``OPTIMIZE GEOMETRY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.OPTIMIZE_GEOMETRY_CLASSICAL`` | ``params.inputSections.cpmd.optimizeGeometryOptions`` | ``optimizeGeometryOptions`` | ``OPTIMIZE GEOMETRY CLASSICAL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.OPTIMIZE_GEOMETRY_XYZ`` | ``params.inputSections.cpmd.optimizeGeometryOptions`` | ``optimizeGeometryOptions`` | ``OPTIMIZE GEOMETRY XYZ`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.OPTIMIZE_GEOMETRY_SAMPLE_OPTION`` | ``params.inputSections.cpmd.optimizeGeometryOptions`` | ``optimizeGeometryOptions`` | ``OPTIMIZE GEOMETRY SAMPLE option`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.OPTIMIZE_GEOMETRY_SAMPLE`` | ``params.inputSections.cpmd.optimizeGeometrySample`` | ``optimizeGeometrySample`` | ``OPTIMIZE GEOMETRY SAMPLE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.OPTIMIZE_COMBINED`` | ``params.inputSections.cpmd.optimizeCombinedOptions`` | ``optimizeCombinedOptions`` | ``OPTIMIZE COMBINED`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.OPTIMIZE_COMBINED_XYZ`` | ``params.inputSections.cpmd.optimizeCombinedOptions`` | ``optimizeCombinedOptions`` | ``OPTIMIZE COMBINED XYZ`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.OPTIMIZE_COMBINED_SAMPLE_OPTION`` | ``params.inputSections.cpmd.optimizeCombinedOptions`` | ``optimizeCombinedOptions`` | ``OPTIMIZE COMBINED SAMPLE option`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.OPTIMIZE_COMBINED_SAMPLE`` | ``params.inputSections.cpmd.optimizeCombinedSample`` | ``optimizeCombinedSample`` | ``OPTIMIZE COMBINED SAMPLE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MOLECULAR_DYNAMICS`` | ``params.inputSections.cpmd.molecularDynamics`` | ``molecularDynamics`` | ``MOLECULAR DYNAMICS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MOLECULAR_DYNAMICS_CP`` | ``params.inputSections.cpmd.molecularDynamicsCp`` | ``molecularDynamicsCp`` | ``MOLECULAR DYNAMICS CP`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MOLECULAR_DYNAMICS_BO`` | ``params.inputSections.cpmd.molecularDynamicsBo`` | ``molecularDynamicsBo`` | ``MOLECULAR DYNAMICS BO`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MOLECULAR_DYNAMICS_EH`` | ``params.inputSections.cpmd.molecularDynamicsEh`` | ``molecularDynamicsEh`` | ``MOLECULAR DYNAMICS EH`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MOLECULAR_DYNAMICS_PT`` | ``params.inputSections.cpmd.molecularDynamicsPt`` | ``molecularDynamicsPt`` | ``MOLECULAR DYNAMICS PT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MOLECULAR_DYNAMICS_CLASSICAL`` | ``params.inputSections.cpmd.molecularDynamicsClassical`` | ``molecularDynamicsClassical`` | ``MOLECULAR DYNAMICS CLASSICAL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MOLECULAR_DYNAMICS_FILE`` | ``params.inputSections.cpmd.molecularDynamicsFile`` | ``molecularDynamicsFile`` | ``MOLECULAR DYNAMICS FILE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MOLECULAR_DYNAMICS_FILE_OPTIONS`` | ``params.inputSections.cpmd.molecularDynamicsFileOptions`` | ``molecularDynamicsFileOptions`` | ``MOLECULAR DYNAMICS FILE options`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MOLECULAR_DYNAMICS_FILE_XYZ`` | ``params.inputSections.cpmd.molecularDynamicsFileOptions`` | ``molecularDynamicsFileOptions`` | ``MOLECULAR DYNAMICS FILE XYZ`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MOLECULAR_DYNAMICS_FILE_NSKIP`` | ``params.inputSections.cpmd.molecularDynamicsFileOptions`` | ``molecularDynamicsFileOptions`` | ``MOLECULAR DYNAMICS FILE NSKIP`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MOLECULAR_DYNAMICS_FILE_NSAMPLE`` | ``params.inputSections.cpmd.molecularDynamicsFileOptions`` | ``molecularDynamicsFileOptions`` | ``MOLECULAR DYNAMICS FILE NSAMPLE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MOLECULAR_DYNAMICS_BD`` | ``params.inputSections.cpmd.molecularDynamicsBdTrajectories`` | ``molecularDynamicsBdTrajectories`` | ``MOLECULAR DYNAMICS BD`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PARRINELLO_RAHMAN`` | ``params.inputSections.cpmd.parrinelloRahmanOptions`` | ``parrinelloRahmanOptions`` | ``PARRINELLO-RAHMAN`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PARRINELLO_RAHMAN_NPT`` | ``params.inputSections.cpmd.parrinelloRahmanOptions`` | ``parrinelloRahmanOptions`` | ``PARRINELLO-RAHMAN NPT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PARRINELLO_RAHMAN_SHOCK`` | ``params.inputSections.cpmd.parrinelloRahmanOptions`` | ``parrinelloRahmanOptions`` | ``PARRINELLO-RAHMAN SHOCK`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PARRINELLO_RAHMAN_TOLKINC`` | ``params.inputSections.cpmd.parrinelloRahmanOptions`` | ``parrinelloRahmanOptions`` | ``PARRINELLO-RAHMAN TOLKINC`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CHEBY`` | ``params.inputSections.cpmd.cheby`` | ``cheby`` | ``CHEBY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CAYLEY`` | ``params.inputSections.cpmd.cayley`` | ``cayley`` | ``CAYLEY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RUNGE_KUTTA`` | ``params.inputSections.cpmd.rungeKutta`` | ``rungeKutta`` | ``RUNGE-KUTTA`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.FORCEMATCH`` | ``params.inputSections.cpmd.forceMatch`` | ``forceMatch`` | ``FORCEMATCH`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.EMASS`` | ``params.inputSections.cpmd.electronMass`` | ``electronMass`` | ``EMASS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TIMESTEP`` | ``params.inputSections.cpmd.timestep`` | ``timestep`` | ``TIMESTEP`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MAXRUNTIME`` | ``params.inputSections.cpmd.maxRuntime`` | ``maxRuntime`` | ``MAXRUNTIME`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TIMESTEP_ELECTRONS`` | ``params.inputSections.cpmd.timestepElectrons`` | ``timestepElectrons`` | ``TIMESTEP ELECTRONS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TIMESTEP_IONS`` | ``params.inputSections.cpmd.timestepIons`` | ``timestepIons`` | ``TIMESTEP IONS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CMASS`` | ``params.inputSections.cpmd.cellMass`` | ``cellMass`` | ``CMASS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TEMPERATURE_ELECTRON`` | ``params.inputSections.cpmd.temperatureElectron`` | ``temperatureElectron`` | ``TEMPERATURE ELECTRON`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TEMPERATURE`` | ``params.inputSections.cpmd.temperature`` | ``temperature`` | ``TEMPERATURE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TEMPERATURE_RAMP`` | ``params.inputSections.cpmd.temperatureRamp`` | ``temperatureRamp`` | ``TEMPERATURE RAMP`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TEMPERATURE_RAMP_TIME`` | ``params.inputSections.cpmd.temperatureRampTime`` | ``temperatureRampTime`` | ``TEMPERATURE RAMP payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TEMPERATURE_RAMP_RATE`` | ``params.inputSections.cpmd.temperatureRampRate`` | ``temperatureRampRate`` | ``TEMPERATURE RAMP payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RESCALE_VELOCITIES`` | ``params.inputSections.cpmd.rescaleOldVelocities`` | ``rescaleOldVelocities`` | ``RESCALE VELOCITIES`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RESCALE_OLD_VELOCITIES`` | ``params.inputSections.cpmd.rescaleOldVelocities`` | ``rescaleOldVelocities`` | ``RESCALE OLD VELOCITIES`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.REVERSE_VELOCITIES`` | ``params.inputSections.cpmd.reverseVelocities`` | ``reverseVelocities`` | ``REVERSE VELOCITIES`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SUBTRACT_COMVEL`` | ``params.inputSections.cpmd.subtractComVelocity`` | ``subtractComVelocity`` | ``SUBTRACT COMVEL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SUBTRACT_ROTVEL`` | ``params.inputSections.cpmd.subtractRotVelocity`` | ``subtractRotVelocity`` | ``SUBTRACT ROTVEL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SUBTRACT`` | ``params.inputSections.cpmd.subtractComVelocity`` | ``subtractComVelocity`` | ``SUBTRACT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.COMVEL`` | ``params.inputSections.cpmd.subtractComVelocity`` | ``subtractComVelocity`` | ``COMVEL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ROTVEL`` | ``params.inputSections.cpmd.subtractRotVelocity`` | ``subtractRotVelocity`` | ``ROTVEL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PRNGSEED`` | ``params.inputSections.cpmd.prngSeed`` | ``prngSeed`` | ``PRNGSEED`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TEMPCONTROL_IONS`` | ``params.inputSections.cpmd.tempControlIons`` | ``tempControlIons`` | ``TEMPCONTROL IONS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TEMPCONTROL_ELECTRONS`` | ``params.inputSections.cpmd.tempControlElectrons`` | ``tempControlElectrons`` | ``TEMPCONTROL ELECTRONS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TEMPCONTROL_CELL`` | ``params.inputSections.cpmd.tempControlCell`` | ``tempControlCell`` | ``TEMPCONTROL CELL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TEMPCONTROL`` | ``params.inputSections.cpmd.tempControlIons`` | ``tempControlIons`` | ``TEMPCONTROL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BERENDSEN_IONS`` | ``params.inputSections.cpmd.berendsenIons`` | ``berendsenIons`` | ``BERENDSEN IONS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BERENDSEN_ELECTRONS`` | ``params.inputSections.cpmd.berendsenElectrons`` | ``berendsenElectrons`` | ``BERENDSEN ELECTRONS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BERENDSEN_CELL`` | ``params.inputSections.cpmd.berendsenCell`` | ``berendsenCell`` | ``BERENDSEN CELL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MAXSTEP`` | ``params.inputSections.cpmd.maxStep`` | ``maxStep`` | ``MAXSTEP`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MAXITER`` | ``params.inputSections.cpmd.maxIter`` | ``maxIter`` | ``MAXITER`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CONVERGENCE_ORBITALS`` | ``params.inputSections.cpmd.convergenceOrbitals`` | ``convergenceOrbitals`` | ``CONVERGENCE ORBITALS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CONVERGENCE_GEOMETRY`` | ``params.inputSections.cpmd.convergenceGeometry`` | ``convergenceGeometry`` | ``CONVERGENCE GEOMETRY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CONVERGENCE`` | ``params.inputSections.cpmd.convergenceOrbitals`` | ``convergenceOrbitals`` | ``CONVERGENCE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CONVERGENCE_CELL`` | ``params.inputSections.cpmd.convergenceCell`` | ``convergenceCell`` | ``CONVERGENCE CELL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CONVERGENCE_ADAPT`` | ``params.inputSections.cpmd.convergenceAdapt`` | ``convergenceAdapt`` | ``CONVERGENCE ADAPT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CONVERGENCE_ENERGY`` | ``params.inputSections.cpmd.convergenceEnergy`` | ``convergenceEnergy`` | ``CONVERGENCE ENERGY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CONVERGENCE_CALFOR`` | ``params.inputSections.cpmd.convergenceCalfor`` | ``convergenceCalfor`` | ``CONVERGENCE CALFOR`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CONVERGENCE_RELAX`` | ``params.inputSections.cpmd.convergenceRelax`` | ``convergenceRelax`` | ``CONVERGENCE RELAX`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CONVERGENCE_RHOFIX`` | ``params.inputSections.cpmd.convergenceRhofix`` | ``convergenceRhofix`` | ``CONVERGENCE RHOFIX`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CONVERGENCE_INITIAL`` | ``params.inputSections.cpmd.convergenceInitial`` | ``convergenceInitial`` | ``CONVERGENCE INITIAL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CONVERGENCE_CONSTRAINT`` | ``params.inputSections.cpmd.convergenceConstraint`` | ``convergenceConstraint`` | ``CONVERGENCE CONSTRAINT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NOSE`` | ``params.inputSections.cpmd.nose`` | ``nose`` | ``NOSE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NOSE_IONS`` | ``params.inputSections.cpmd.noseIons`` | ``noseIons`` | ``NOSE IONS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NOSE_IONS_OPTIONS`` | ``params.inputSections.cpmd.noseIonsOptions`` | ``noseIonsOptions`` | ``NOSE IONS options`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NOSE_IONS_ULTRA`` | ``params.inputSections.cpmd.noseIonsOptions`` | ``noseIonsOptions`` | ``NOSE IONS ULTRA`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NOSE_IONS_MASSIVE`` | ``params.inputSections.cpmd.noseIonsOptions`` | ``noseIonsOptions`` | ``NOSE IONS MASSIVE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NOSE_IONS_CENTROIDOFF`` | ``params.inputSections.cpmd.noseIonsOptions`` | ``noseIonsOptions`` | ``NOSE IONS CENTROIDOFF`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NOSE_IONS_T0`` | ``params.inputSections.cpmd.noseIonsOptions`` | ``noseIonsOptions`` | ``NOSE IONS T0`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NOSE_ELECTRONS`` | ``params.inputSections.cpmd.noseElectrons`` | ``noseElectrons`` | ``NOSE ELECTRONS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NOSE_IONS_PAYLOAD`` | ``params.inputSections.cpmd.noseIonsThermostat`` | ``noseIonsThermostat`` | ``NOSE IONS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NOSE_IONS_LOCAL`` | ``params.inputSections.cpmd.noseIonsLocalThermostatCount`` | ``noseIonsLocalThermostatCount`` | ``NOSE IONS LOCAL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NOSE_IONS_LOCAL_T0`` | ``params.inputSections.cpmd.noseIonsLocalT0`` | ``noseIonsLocalT0`` | ``NOSE IONS LOCAL T0`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NOSE_IONS_LOCAL_THERMOSTATS`` | ``params.inputSections.cpmd.noseIonsLocalThermostats`` | ``noseIonsLocalThermostats`` | ``NOSE IONS LOCAL thermostat payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NOSE_IONS_LOCAL_RANGES`` | ``params.inputSections.cpmd.noseIonsLocalRangeCount`` | ``noseIonsLocalRangeCount`` | ``NOSE IONS LOCAL range count`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NOSE_IONS_LOCAL_RANGES`` | ``params.inputSections.cpmd.noseIonsLocalRanges`` | ``noseIonsLocalRanges`` | ``NOSE IONS LOCAL range payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NOSE_IONS_CAFES`` | ``params.inputSections.cpmd.noseIonsCafesGroupCount`` | ``noseIonsCafesGroupCount`` | ``NOSE IONS CAFES`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NOSE_IONS_CAFES_GROUPS`` | ``params.inputSections.cpmd.noseIonsCafesGroups`` | ``noseIonsCafesGroups`` | ``NOSE IONS CAFES group payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NOSE_ELECTRONS_PAYLOAD`` | ``params.inputSections.cpmd.noseElectronsThermostat`` | ``noseElectronsThermostat`` | ``NOSE ELECTRONS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NOSE_CELL`` | ``params.inputSections.cpmd.noseCellThermostat`` | ``noseCellThermostat`` | ``NOSE CELL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NOSE_CELL_PAYLOAD`` | ``params.inputSections.cpmd.noseCellThermostat`` | ``noseCellThermostat`` | ``NOSE CELL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NOSE_PARAMETER`` | ``params.inputSections.cpmd.noseParameters`` | ``noseParameters`` | ``NOSE PARAMETER`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NOSE_PARAMETERS`` | ``params.inputSections.cpmd.noseParameters`` | ``noseParameters`` | ``NOSE PARAMETERS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.USE_IN_STREAM`` | ``params.inputSections.cpmd.useInStream`` | ``useInStream`` | ``USE_IN_STREAM`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.USE_OUT_STREAM`` | ``params.inputSections.cpmd.useOutStream`` | ``useOutStream`` | ``USE_OUT_STREAM`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.USE_CUBLAS`` | ``params.inputSections.cpmd.useCublas`` | ``useCublas`` | ``USE_CUBLAS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.USE_CUFFT`` | ``params.inputSections.cpmd.useCufft`` | ``useCufft`` | ``USE_CUFFT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BLAS_N_STREAMS_PER_DEVICE`` | ``params.inputSections.cpmd.blasNStreamsPerDevice`` | ``blasNStreamsPerDevice`` | ``BLAS_N_STREAMS_PER_DEVICE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BLAS_N_DEVICES_PER_TASK`` | ``params.inputSections.cpmd.blasNDevicesPerTask`` | ``blasNDevicesPerTask`` | ``BLAS_N_DEVICES_PER_TASK`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.FFT_N_STREAMS_PER_DEVICE`` | ``params.inputSections.cpmd.fftNStreamsPerDevice`` | ``fftNStreamsPerDevice`` | ``FFT_N_STREAMS_PER_DEVICE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.FFT_N_DEVICES_PER_TASK`` | ``params.inputSections.cpmd.fftNDevicesPerTask`` | ``fftNDevicesPerTask`` | ``FFT_N_DEVICES_PER_TASK`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.USE_MPI_IO`` | ``params.inputSections.cpmd.useMpiIo`` | ``useMpiIo`` | ``USE_MPI_IO`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TRACE`` | ``params.inputSections.cpmd.traceOptions`` | ``traceOptions`` | ``TRACE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TRACE_ALL`` | ``params.inputSections.cpmd.traceOptions`` | ``traceOptions`` | ``TRACE ALL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TRACE_MASTER`` | ``params.inputSections.cpmd.traceOptions`` | ``traceOptions`` | ``TRACE MASTER`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TRACE_PROCEDURE`` | ``params.inputSections.cpmd.traceProcedure`` | ``traceProcedure`` | ``TRACE_PROCEDURE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TRACE_MAX_DEPTH`` | ``params.inputSections.cpmd.traceMaxDepth`` | ``traceMaxDepth`` | ``TRACE_MAX_DEPTH`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TRACE_MAX_CALLS`` | ``params.inputSections.cpmd.traceMaxCalls`` | ``traceMaxCalls`` | ``TRACE_MAX_CALLS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BERENDSEN`` | ``params.inputSections.cpmd.berendsen`` | ``berendsen`` | ``BERENDSEN`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LANGEVIN`` | ``params.inputSections.cpmd.langevin`` | ``langevin`` | ``LANGEVIN`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ANNEALING`` | ``params.inputSections.cpmd.annealing`` | ``annealing`` | ``ANNEALING`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ANNEALING_IONS`` | ``params.inputSections.cpmd.annealingIons`` | ``annealingIons`` | ``ANNEALING IONS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ANNEALING_ELECTRONS`` | ``params.inputSections.cpmd.annealingElectrons`` | ``annealingElectrons`` | ``ANNEALING ELECTRONS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ANNEALING_CELL`` | ``params.inputSections.cpmd.annealingCell`` | ``annealingCell`` | ``ANNEALING CELL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DAMPING`` | ``params.inputSections.cpmd.damping`` | ``damping`` | ``DAMPING`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DAMPING_IONS`` | ``params.inputSections.cpmd.dampingIons`` | ``dampingIons`` | ``DAMPING IONS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DAMPING_ELECTRONS`` | ``params.inputSections.cpmd.dampingElectrons`` | ``dampingElectrons`` | ``DAMPING ELECTRONS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DAMPING_CELL`` | ``params.inputSections.cpmd.dampingCell`` | ``dampingCell`` | ``DAMPING CELL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.HESSIAN`` | ``params.inputSections.cpmd.hessian`` | ``hessian`` | ``HESSIAN`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PROJECT`` | ``params.inputSections.cpmd.project`` | ``project`` | ``PROJECT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STRESS_TENSOR`` | ``params.inputSections.cpmd.stressTensorSample`` | ``stressTensorSample`` | ``STRESS TENSOR`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STRESS_TENSOR_SAMPLE`` | ``params.inputSections.cpmd.stressTensorSample`` | ``stressTensorSample`` | ``STRESS TENSOR`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STRESS_TENSOR_VIRIAL`` | ``params.inputSections.cpmd.stressTensorVirial`` | ``stressTensorVirial`` | ``STRESS TENSOR VIRIAL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CLASSTRESS`` | ``params.inputSections.cpmd.classStressSample`` | ``classStressSample`` | ``CLASSTRESS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.QUENCH`` | ``params.inputSections.cpmd.quench`` | ``quench`` | ``QUENCH`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RATTLE`` | ``params.inputSections.cpmd.rattle`` | ``rattle`` | ``RATTLE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SHAKE`` | ``params.inputSections.cpmd.shake`` | ``shake`` | ``SHAKE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CONSTRAINT`` | ``params.inputSections.cpmd.constraint`` | ``constraint`` | ``CONSTRAINT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TROTTER`` | ``params.inputSections.cpmd.trotter`` | ``trotter`` | ``TROTTER`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RESTART`` | ``params.inputSections.cpmd.restart`` | ``restart`` | ``RESTART`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RESTART_WAVEFUNCTION`` | ``params.inputSections.cpmd.restartWavefunction`` | ``restartWavefunction`` | ``RESTART WAVEFUNCTION`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TRAJECTORY`` | ``params.inputSections.cpmd.trajectory`` | ``trajectory`` | ``TRAJECTORY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ISOLATED_MOLECULE`` | ``params.inputSections.cpmd.isolatedMolecule`` | ``isolatedMolecule`` | ``ISOLATED MOLECULE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MOLECULE_ISOLATED`` | ``params.inputSections.cpmd.isolatedMolecule`` | ``isolatedMolecule`` | ``MOLECULE ISOLATED`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PRINT`` | ``params.inputSections.cpmd.printOptions`` | ``printOptions`` | ``PRINT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PRINT_FORCES`` | ``params.inputSections.cpmd.printOptions`` | ``printOptions`` | ``PRINT FORCES`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PRINT_ON`` | ``params.inputSections.cpmd.printOptions`` | ``printOptions`` | ``PRINT ON`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STRUCTURE`` | ``params.inputSections.cpmd.structureOptions`` | ``structureOptions`` | ``STRUCTURE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STRUCTURE_BONDS`` | ``params.inputSections.cpmd.structureOptions`` | ``structureOptions`` | ``STRUCTURE BONDS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STRUCTURE_ANGLES`` | ``params.inputSections.cpmd.structureOptions`` | ``structureOptions`` | ``STRUCTURE ANGLES`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STRUCTURE_DIHEDRALS`` | ``params.inputSections.cpmd.structureOptions`` | ``structureOptions`` | ``STRUCTURE DIHEDRALS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STRUCTURE_SELECT`` | ``params.inputSections.cpmd.structureOptions`` | ``structureOptions`` | ``STRUCTURE SELECT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STRUCTURE_SELECTION`` | ``params.inputSections.cpmd.structureSelection`` | ``structureSelection`` | ``STRUCTURE SELECT payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STORE`` | ``params.inputSections.cpmd.storeOptions`` | ``storeOptions`` | ``STORE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STORE_WAVEFUNCTION`` | ``params.inputSections.cpmd.storeOptions`` | ``storeOptions`` | ``STORE WAVEFUNCTION`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STORE_SELECTION`` | ``params.inputSections.cpmd.storeSelection`` | ``storeSelection`` | ``STORE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STORE_SELECTION_WAVEFUNCTION`` | ``params.inputSections.cpmd.storeSelection`` | ``storeSelection`` | ``STORE SELECTION WAVEFUNCTION`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STORE_SELECTION_DENSITY`` | ``params.inputSections.cpmd.storeSelection`` | ``storeSelection`` | ``STORE SELECTION DENSITY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STORE_INTERVAL`` | ``params.inputSections.cpmd.storeInterval`` | ``storeInterval`` | ``STORE interval`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STORE_SC_INTERVAL`` | ``params.inputSections.cpmd.storeSelfConsistentInterval`` | ``storeSelfConsistentInterval`` | ``STORE SC= interval`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STORE_OFF`` | ``params.inputSections.cpmd.storeOffSelection`` | ``storeOffSelection`` | ``STORE OFF`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STORE_OFF_POTENTIAL`` | ``params.inputSections.cpmd.storeOffSelection`` | ``storeOffSelection`` | ``STORE OFF POTENTIAL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RESTFILE`` | ``params.inputSections.cpmd.restFileCount`` | ``restFileCount`` | ``RESTFILE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RESTFILE_SAMPLE`` | ``params.inputSections.cpmd.restFileSample`` | ``restFileSample`` | ``RESTFILE SAMPLE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TRAJECTORY_OPTIONS`` | ``params.inputSections.cpmd.trajectoryOptions`` | ``trajectoryOptions`` | ``TRAJECTORY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TRAJECTORY_XYZ`` | ``params.inputSections.cpmd.trajectoryOptions`` | ``trajectoryOptions`` | ``TRAJECTORY XYZ`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TRAJECTORY_BINARY`` | ``params.inputSections.cpmd.trajectoryOptions`` | ``trajectoryOptions`` | ``TRAJECTORY BINARY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TRAJECTORY_FORCES`` | ``params.inputSections.cpmd.trajectoryOptions`` | ``trajectoryOptions`` | ``TRAJECTORY FORCES`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TRAJECTORY_RANGE_OPTION`` | ``params.inputSections.cpmd.trajectoryOptions`` | ``trajectoryOptions`` | ``TRAJECTORY RANGE option`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TRAJECTORY_SAMPLE_OPTION`` | ``params.inputSections.cpmd.trajectoryOptions`` | ``trajectoryOptions`` | ``TRAJECTORY SAMPLE option`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TRAJECTORY_SAMPLE`` | ``params.inputSections.cpmd.trajectorySample`` | ``trajectorySample`` | ``TRAJECTORY SAMPLE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TRAJECTORY_RANGE`` | ``params.inputSections.cpmd.trajectoryRange`` | ``trajectoryRange`` | ``TRAJECTORY RANGE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MOVIE_SAMPLE`` | ``params.inputSections.cpmd.movieSample`` | ``movieSample`` | ``MOVIE SAMPLE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MOVIE_OFF`` | ``params.inputSections.cpmd.movieOff`` | ``movieOff`` | ``MOVIE OFF`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MOVIE`` | ``params.inputSections.cpmd.movieSample`` | ``movieSample`` | ``MOVIE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ENERGYBANDS`` | ``params.inputSections.cpmd.energyBands`` | ``energyBands`` | ``ENERGYBANDS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.EXTERNAL_POTENTIAL`` | ``params.inputSections.cpmd.externalPotential`` | ``externalPotential`` | ``EXTERNAL POTENTIAL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.EXTERNAL_POTENTIAL_ADD`` | ``params.inputSections.cpmd.externalPotentialAdd`` | ``externalPotentialAdd`` | ``EXTERNAL POTENTIAL ADD`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ELECTROSTATIC_POTENTIAL`` | ``params.inputSections.cpmd.electrostaticPotential`` | ``electrostaticPotential`` | ``ELECTROSTATIC POTENTIAL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ELECTROSTATIC_POTENTIAL_SAMPLE`` | ``params.inputSections.cpmd.electrostaticPotentialSample`` | ``electrostaticPotentialSample`` | ``ELECTROSTATIC POTENTIAL SAMPLE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DIPOLE_DYNAMICS`` | ``params.inputSections.cpmd.dipoleDynamics`` | ``dipoleDynamics`` | ``DIPOLE DYNAMICS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DIPOLE_DYNAMICS_SAMPLE`` | ``params.inputSections.cpmd.dipoleDynamicsSample`` | ``dipoleDynamicsSample`` | ``DIPOLE DYNAMICS SAMPLE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DIPOLE_DYNAMICS_WANNIER`` | ``params.inputSections.cpmd.dipoleDynamicsWannier`` | ``dipoleDynamicsWannier`` | ``DIPOLE DYNAMICS WANNIER`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RHOOUT`` | ``params.inputSections.cpmd.rhoOut`` | ``rhoOut`` | ``RHOOUT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RHOOUT_SAMPLE`` | ``params.inputSections.cpmd.rhoOutSample`` | ``rhoOutSample`` | ``RHOOUT SAMPLE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RHOOUT_BANDS_COUNT`` | ``params.inputSections.cpmd.rhoOutBandsCount`` | ``rhoOutBandsCount`` | ``RHOOUT BANDS count`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RHOOUT_BANDS`` | ``params.inputSections.cpmd.rhoOutBands`` | ``rhoOutBands`` | ``RHOOUT BANDS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ELF`` | ``params.inputSections.cpmd.elf`` | ``elf`` | ``ELF`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ELF_PARAMETERS`` | ``params.inputSections.cpmd.elfParameters`` | ``elfParameters`` | ``ELF PARAMETER`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.WANNIER_PARAMETER`` | ``params.inputSections.cpmd.wannierParameters`` | ``wannierParameters`` | ``WANNIER PARAMETER`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.WANNIER_OPTIMIZATION`` | ``params.inputSections.cpmd.wannierOptimization`` | ``wannierOptimization`` | ``WANNIER OPTIMIZATION`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.WANNIER_OPTIMIZATION_JACOBI`` | ``params.inputSections.cpmd.wannierOptimization`` | ``wannierOptimization`` | ``WANNIER OPTIMIZATION JACOBI`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.WANNIER_NPROC`` | ``params.inputSections.cpmd.wannierNproc`` | ``wannierNproc`` | ``WANNIER NPROC`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.WANNIER_RELOCALIZE_IN_SCF`` | ``params.inputSections.cpmd.wannierRelocalizeInScf`` | ``wannierRelocalizeInScf`` | ``WANNIER RELOCALIZE_IN_SCF`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.WANNIER_RECOMPUTE_DIPOLE_MATRICES_EVERY`` | ``params.inputSections.cpmd.wannierRecomputeDipoleMatricesEvery`` | ``wannierRecomputeDipoleMatricesEvery`` | ``WANNIER RECOMPUTE_DIPOLE_MATRICES_EVERY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.WANNIER_RELOCALIZE_EVERY`` | ``params.inputSections.cpmd.wannierRelocalizeEvery`` | ``wannierRelocalizeEvery`` | ``WANNIER RELOCALIZE_EVERY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.WANNIER_TYPE`` | ``params.inputSections.cpmd.wannierType`` | ``wannierType`` | ``WANNIER TYPE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.WANNIER_TYPE_RESTA`` | ``params.inputSections.cpmd.wannierType`` | ``wannierType`` | ``WANNIER TYPE RESTA`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.WANNIER_REFERENCE`` | ``params.inputSections.cpmd.wannierReference`` | ``wannierReference`` | ``WANNIER REFERENCE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.WANNIER_SERIAL`` | ``params.inputSections.cpmd.wannierSerial`` | ``wannierSerial`` | ``WANNIER SERIAL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.WANNIER_DOS`` | ``params.inputSections.cpmd.wannierDos`` | ``wannierDos`` | ``WANNIER DOS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.WANNIER_MOLECULAR`` | ``params.inputSections.cpmd.wannierMolecular`` | ``wannierMolecular`` | ``WANNIER MOLECULAR`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.WANNIER_WFNOUT`` | ``params.inputSections.cpmd.wannierWfnOutOptions`` | ``wannierWfnOutOptions`` | ``WANNIER WFNOUT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.WANNIER_WFNOUT_OPTIONS`` | ``params.inputSections.cpmd.wannierWfnOutOptions`` | ``wannierWfnOutOptions`` | ``WANNIER WFNOUT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.WANNIER_WFNOUT_PARTIAL`` | ``params.inputSections.cpmd.wannierWfnOutOptions`` | ``wannierWfnOutOptions`` | ``WANNIER WFNOUT PARTIAL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.WANNIER_WFNOUT_DENSITY`` | ``params.inputSections.cpmd.wannierWfnOutOptions`` | ``wannierWfnOutOptions`` | ``WANNIER WFNOUT DENSITY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.WANNIER_WFNOUT_PAYLOAD`` | ``params.inputSections.cpmd.wannierWfnOutPayload`` | ``wannierWfnOutPayload`` | ``WANNIER WFNOUT payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PARA_USE_MPI_IN_PLACE`` | ``params.inputSections.cpmd.paraUseMpiInPlace`` | ``paraUseMpiInPlace`` | ``PARA_USE_MPI_IN_PLACE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PARA_BUFF_SIZE`` | ``params.inputSections.cpmd.paraBuffSize`` | ``paraBuffSize`` | ``PARA_BUFF_SIZE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PARA_STACK_BUFF_SIZE`` | ``params.inputSections.cpmd.paraStackBuffSize`` | ``paraStackBuffSize`` | ``PARA_STACK_BUFF_SIZE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.COMPRESS`` | ``params.inputSections.cpmd.compress`` | ``compress`` | ``COMPRESS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.COMPRESS_WRITE32`` | ``params.inputSections.cpmd.compress`` | ``compress`` | ``COMPRESS WRITE32`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MEMORY`` | ``params.inputSections.cpmd.memory`` | ``memory`` | ``MEMORY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MEMORY_CHECK`` | ``params.inputSections.cpmd.memory`` | ``memory`` | ``MEMORY CHECK`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MEMORY_SMALL`` | ``params.inputSections.cpmd.memory`` | ``memory`` | ``MEMORY SMALL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CHECK_MEMORY`` | ``params.inputSections.cpmd.checkMemory`` | ``checkMemory`` | ``CHECK MEMORY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.REAL_SPACE_WFN`` | ``params.inputSections.cpmd.realSpaceWfn`` | ``realSpaceWfn`` | ``REAL SPACE WFN`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.REALSPACE_WFN`` | ``params.inputSections.cpmd.realSpaceWfn`` | ``realSpaceWfn`` | ``REALSPACE WFN`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.REAL_SPACE_WFN_KEEP`` | ``params.inputSections.cpmd.realSpaceWfnKeep`` | ``realSpaceWfnKeep`` | ``REAL SPACE WFN KEEP`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.REAL_SPACE_WFN_SIZE`` | ``params.inputSections.cpmd.realSpaceWfnSize`` | ``realSpaceWfnSize`` | ``REAL SPACE WFN SIZE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SPLINE`` | ``params.inputSections.cpmd.splineOptions`` | ``splineOptions`` | ``SPLINE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SPLINE_OPTIONS`` | ``params.inputSections.cpmd.splineOptions`` | ``splineOptions`` | ``SPLINE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SPLINE_POINTS_OPTION`` | ``params.inputSections.cpmd.splineOptions`` | ``splineOptions`` | ``SPLINE POINTS option`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SPLINE_QFUNCTION`` | ``params.inputSections.cpmd.splineOptions`` | ``splineOptions`` | ``SPLINE QFUNCTION`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SPLINE_INIT`` | ``params.inputSections.cpmd.splineOptions`` | ``splineOptions`` | ``SPLINE INIT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SPLINE_RANGE_OPTION`` | ``params.inputSections.cpmd.splineOptions`` | ``splineOptions`` | ``SPLINE RANGE option`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SPLINE_POINTS`` | ``params.inputSections.cpmd.splinePoints`` | ``splinePoints`` | ``SPLINE POINTS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SPLINE_RANGE`` | ``params.inputSections.cpmd.splineRange`` | ``splineRange`` | ``SPLINE RANGE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.FINITE_DIFFERENCE`` | ``params.inputSections.cpmd.finiteDifferences`` | ``finiteDifferences`` | ``FINITE DIFFERENCE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.FINITE_DIFFERENCES`` | ``params.inputSections.cpmd.finiteDifferences`` | ``finiteDifferences`` | ``FINITE DIFFERENCES`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.FINITE_DIFFERENCES_COORD`` | ``params.inputSections.cpmd.finiteDifferences`` | ``finiteDifferences`` | ``FINITE DIFFERENCES COORD`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.FINITE_DIFFERENCES_RADIUS`` | ``params.inputSections.cpmd.finiteDifferences`` | ``finiteDifferences`` | ``FINITE DIFFERENCES RADIUS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TASKGROUPS`` | ``params.inputSections.cpmd.taskGroups`` | ``taskGroups`` | ``TASKGROUPS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TASKGROUPS_COUNT`` | ``params.inputSections.cpmd.taskGroupsCount`` | ``taskGroupsCount`` | ``TASKGROUPS count`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TASKGROUPS_CARTESIAN`` | ``params.inputSections.cpmd.taskGroups`` | ``taskGroups`` | ``TASKGROUPS CARTESIAN`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TASKGROUPS_MINI`` | ``params.inputSections.cpmd.taskGroups`` | ``taskGroups`` | ``TASKGROUPS MINI`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DISTRIBUTE_FNL`` | ``params.inputSections.cpmd.distributeFnl`` | ``distributeFnl`` | ``DISTRIBUTE FNL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DISTRIBUTE_FNL_ON`` | ``params.inputSections.cpmd.distributeFnl`` | ``distributeFnl`` | ``DISTRIBUTE FNL ON`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CP_GROUPS`` | ``params.inputSections.cpmd.cpGroups`` | ``cpGroups`` | ``CP_GROUPS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.FILE_FUSION`` | ``params.inputSections.cpmd.fileFusionPayload`` | ``fileFusionPayload`` | ``FILE FUSION`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.FILE_MERGE`` | ``params.inputSections.cpmd.fileMergePayload`` | ``fileMergePayload`` | ``FILE MERGE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.FILE_SEPARATION`` | ``params.inputSections.cpmd.fileSeparationPayload`` | ``fileSeparationPayload`` | ``FILE SEPARATION`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NO_RESET`` | ``params.inputSections.cpmd.noReset`` | ``noReset`` | ``NO_RESET`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.FILEPATH`` | ``params.inputSections.cpmd.filePath`` | ``filePath`` | ``FILEPATH`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BENCHMARK`` | ``params.inputSections.cpmd.benchmark`` | ``benchmark`` | ``BENCHMARK`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MIRROR`` | ``params.inputSections.cpmd.mirror`` | ``mirror`` | ``MIRROR`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SHIFT_POTENTIAL`` | ``params.inputSections.cpmd.shiftPotential`` | ``shiftPotential`` | ``SHIFT POTENTIAL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.GLOCALIZATION_PARAMETER`` | ``params.inputSections.cpmd.glocalizationParameters`` | ``glocalizationParameters`` | ``GLOCALIZATION PARAMETER`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.GLOCALIZATION_PARAMETERS`` | ``params.inputSections.cpmd.glocalizationParameters`` | ``glocalizationParameters`` | ``GLOCALIZATION PARAMETERS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.GLOCALIZATION_OPTIMIZATION`` | ``params.inputSections.cpmd.glocalizationOptimization`` | ``glocalizationOptimization`` | ``GLOCALIZATION OPTIMIZATION`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.GLOCALIZATION_OPTIMIZATION_SD`` | ``params.inputSections.cpmd.glocalizationOptimization`` | ``glocalizationOptimization`` | ``GLOCALIZATION OPTIMIZATION SD`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.GLOCALIZATION_OPTIMIZATION_INTEGRATION`` | ``params.inputSections.cpmd.glocalizationOptimization`` | ``glocalizationOptimization`` | ``GLOCALIZATION OPTIMIZATION INTEGRATION`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.GFUNCTIONAL_TYPE`` | ``params.inputSections.cpmd.gfunctionalType`` | ``gfunctionalType`` | ``GFUNCTIONAL TYPE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.GFUNCTIONAL_TYPE_ZETANUMBER`` | ``params.inputSections.cpmd.gfunctionalType`` | ``gfunctionalType`` | ``GFUNCTIONAL TYPE ZETANUMBER`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SPREAD_RSPACE`` | ``params.inputSections.cpmd.spreadRspace`` | ``spreadRspace`` | ``SPREAD RSPACE=`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.G_UNITARITY_OPTIONS`` | ``params.inputSections.cpmd.gUnitarityOptions`` | ``gUnitarityOptions`` | ``PIPPO`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PIPPO`` | ``params.inputSections.cpmd.gUnitarityOptions`` | ``gUnitarityOptions`` | ``PIPPO`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PIPPO_LAGRANGE`` | ``params.inputSections.cpmd.gUnitarityOptions`` | ``gUnitarityOptions`` | ``PIPPO LAGRANGE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PIPPO_ORTHO`` | ``params.inputSections.cpmd.gUnitarityOptions`` | ``gUnitarityOptions`` | ``PIPPO ORTHO`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PIPPO_APPROX`` | ``params.inputSections.cpmd.gUnitarityOptions`` | ``gUnitarityOptions`` | ``PIPPO APPROX`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STEP_TUNING`` | ``params.inputSections.cpmd.stepTuning`` | ``stepTuning`` | ``STEP TUNING`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.G_ANTISYM`` | ``params.inputSections.cpmd.gAntisym`` | ``gAntisym`` | ``G_ANTISYM`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.G_ANTISYM_PENALTY`` | ``params.inputSections.cpmd.gAntisymPenalty`` | ``gAntisymPenalty`` | ``G_ANTISYM PENALTY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.G_KICK`` | ``params.inputSections.cpmd.gKick`` | ``gKick`` | ``G_KICK`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.G_COMPLEX`` | ``params.inputSections.cpmd.gComplex`` | ``gComplex`` | ``G_COMPLEX`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.G_REAL`` | ``params.inputSections.cpmd.gReal`` | ``gReal`` | ``G_REAL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.READ_MATRIX`` | ``params.inputSections.cpmd.readMatrix`` | ``readMatrix`` | ``READ MATRIX`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.G_STEP`` | ``params.inputSections.cpmd.gStepTune`` | ``gStepTune`` | ``G_STEP`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.G_STEP_TUNE`` | ``params.inputSections.cpmd.gStepTune`` | ``gStepTune`` | ``G_STEP TUNE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.GLOC_WFNOUT_REAL`` | ``params.inputSections.cpmd.glocWfnOutOptions`` | ``glocWfnOutOptions`` | ``GLOC WFNOUT REAL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.GLOC_WFNOUT_PARTIAL`` | ``params.inputSections.cpmd.glocWfnOutOptions`` | ``glocWfnOutOptions`` | ``GLOC WFNOUT PARTIAL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.GLOC_WFNOUT`` | ``params.inputSections.cpmd.glocWfnOutOptions`` | ``glocWfnOutOptions`` | ``GLOC WFNOUT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.GLOC_WFNOUT_PAYLOAD`` | ``params.inputSections.cpmd.glocWfnOutPayload`` | ``glocWfnOutPayload`` | ``GLOC WFNOUT payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NO_GEO_CHECK`` | ``params.inputSections.cpmd.noGeoCheck`` | ``noGeoCheck`` | ``NO_GEO_CHECK`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BROKEN`` | ``params.inputSections.cpmd.brokenSymmetry`` | ``brokenSymmetry`` | ``BROKEN`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DISTRIBUTED_LINALG`` | ``params.inputSections.cpmd.distributedLinalg`` | ``distributedLinalg`` | ``DISTRIBUTED LINALG`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DISTRIBUTED_LINALG_ON`` | ``params.inputSections.cpmd.distributedLinalg`` | ``distributedLinalg`` | ``DISTRIBUTED LINALG ON`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LINALG_NEWORTHO`` | ``params.inputSections.cpmd.linalgNewOrtho`` | ``linalgNewOrtho`` | ``LINALG NEWORTHO`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LINALG_NEWORTHO_OFF`` | ``params.inputSections.cpmd.linalgNewOrtho`` | ``linalgNewOrtho`` | ``LINALG NEWORTHO OFF`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DISORTHO_BSIZE`` | ``params.inputSections.cpmd.disorthoBlockSize`` | ``disorthoBlockSize`` | ``DISORTHO_BSIZE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BLOCKSIZE_STATES`` | ``params.inputSections.cpmd.statesBlockSize`` | ``statesBlockSize`` | ``BLOCKSIZE STATES`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ALLTOALL`` | ``params.inputSections.cpmd.allToAllPrecision`` | ``allToAllPrecision`` | ``ALLTOALL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.GSHELL`` | ``params.inputSections.cpmd.gshell`` | ``gshell`` | ``GSHELL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LOCAL_POTENTIAL`` | ``params.inputSections.cpmd.localPotential`` | ``localPotential`` | ``LOCAL POTENTIAL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CENTER_MOLECULE_OFF`` | ``params.inputSections.cpmd.centerMoleculeOff`` | ``centerMoleculeOff`` | ``CENTER MOLECULE OFF`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CENTER_MOLECULE_ON`` | ``params.inputSections.cpmd.centerMoleculeOn`` | ``centerMoleculeOn`` | ``CENTER MOLECULE ON`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CENTER_MOLECULE`` | ``params.inputSections.cpmd.centerMoleculeOn`` | ``centerMoleculeOn`` | ``CENTER MOLECULE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MOLECULE_CENTER`` | ``params.inputSections.cpmd.centerMoleculeOn`` | ``centerMoleculeOn`` | ``MOLECULE CENTER`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DIIS`` | ``params.inputSections.cpmd.diis`` | ``diis`` | ``DIIS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ODIIS`` | ``params.inputSections.cpmd.odiis`` | ``odiis`` | ``ODIIS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PCG`` | ``params.inputSections.cpmd.pcg`` | ``pcg`` | ``PCG`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DIAGONALIZATION`` | ``params.inputSections.cpmd.diagonalization`` | ``diagonalization`` | ``DIAGONALIZATION`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.FREE_ENERGY`` | ``params.inputSections.cpmd.freeEnergy`` | ``freeEnergy`` | ``FREE-ENERGY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.FREE_ENERGY_FUNCTIONAL`` | ``params.inputSections.cpmd.freeEnergy`` | ``freeEnergy`` | ``FREE ENERGY FUNCTIONAL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.INTERFACE`` | ``params.inputSections.cpmd.interface`` | ``interface`` | ``INTERFACE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.QMMM`` | ``params.inputSections.cpmd.qmmm`` | ``qmmm`` | ``QMMM`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BICANONICAL_ENSEMBLE`` | ``params.inputSections.cpmd.bicanonicalEnsemble`` | ``bicanonicalEnsemble`` | ``BICANONICAL ENSEMBLE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CDFT`` | ``params.inputSections.cpmd.cdft`` | ``cdft`` | ``CDFT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CDFT_OPTIONS`` | ``params.inputSections.cpmd.cdftOptions`` | ``cdftOptions`` | ``CDFT options`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CDFT_ALL`` | ``params.inputSections.cpmd.cdftOptions`` | ``cdftOptions`` | ``CDFT ALL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CDFT_NEWTON`` | ``params.inputSections.cpmd.cdftOptions`` | ``cdftOptions`` | ``CDFT NEWTON`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CDFT_HDA`` | ``params.inputSections.cpmd.cdftOptions`` | ``cdftOptions`` | ``CDFT HDA`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CDFT_PROJECT`` | ``params.inputSections.cpmd.cdftOptions`` | ``cdftOptions`` | ``CDFT PROJECT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CDFT_AUTO`` | ``params.inputSections.cpmd.cdftOptions`` | ``cdftOptions`` | ``CDFT AUTO`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CDFT_NOCCOR`` | ``params.inputSections.cpmd.cdftOptions`` | ``cdftOptions`` | ``CDFT NOCCOR`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CDFT_RESWF`` | ``params.inputSections.cpmd.cdftOptions`` | ``cdftOptions`` | ``CDFT RESWF`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CDFT_PHIOUT`` | ``params.inputSections.cpmd.cdftOptions`` | ``cdftOptions`` | ``CDFT PHIOUT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CDFT_PAYLOAD`` | ``params.inputSections.cpmd.cdftPayload`` | ``cdftPayload`` | ``CDFT payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CDFT_HDA_PAYLOAD`` | ``params.inputSections.cpmd.cdftHdaPayload`` | ``cdftHdaPayload`` | ``CDFT HDA payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.VGFACTOR`` | ``params.inputSections.cpmd.vgfactor`` | ``vgfactor`` | ``VGFACTOR`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.VMIRROR`` | ``params.inputSections.cpmd.vMirror`` | ``vMirror`` | ``VMIRROR`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.COMBINE_SYSTEMS`` | ``params.inputSections.cpmd.combineSystemsOptions`` | ``combineSystemsOptions`` | ``COMBINE SYSTEMS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.COMBINE_SYSTEMS_REFLECT`` | ``params.inputSections.cpmd.combineSystemsOptions`` | ``combineSystemsOptions`` | ``COMBINE SYSTEMS REFLECT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.COMBINE_SYSTEMS_SAB`` | ``params.inputSections.cpmd.combineSystemsOptions`` | ``combineSystemsOptions`` | ``COMBINE SYSTEMS SAB`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.COMBINE_SYSTEMS_NONORTH`` | ``params.inputSections.cpmd.combineSystemsOptions`` | ``combineSystemsOptions`` | ``COMBINE SYSTEMS NONORTH`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.COMBINE_SYSTEMS_PAYLOAD`` | ``params.inputSections.cpmd.combineSystemsPayload`` | ``combineSystemsPayload`` | ``COMBINE SYSTEMS payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.COMBINE_SYSTEMS_SAB_PAYLOAD`` | ``params.inputSections.cpmd.combineSystemsSabPayload`` | ``combineSystemsSabPayload`` | ``COMBINE SYSTEMS SAB payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.KSHAM`` | ``params.inputSections.cpmd.kshamOptions`` | ``kshamOptions`` | ``KSHAM`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.KSHAM_MATRIX`` | ``params.inputSections.cpmd.kshamOptions`` | ``kshamOptions`` | ``KSHAM MATRIX`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.KSHAM_ROUT`` | ``params.inputSections.cpmd.kshamOptions`` | ``kshamOptions`` | ``KSHAM ROUT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.KSHAM_PAYLOAD`` | ``params.inputSections.cpmd.kshamPayload`` | ``kshamPayload`` | ``KSHAM payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CZONES`` | ``params.inputSections.cpmd.czonesSet`` | ``czonesSet`` | ``CZONES SET`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.WOUT`` | ``params.inputSections.cpmd.woutOptions`` | ``woutOptions`` | ``WOUT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.WOUT_SLICE`` | ``params.inputSections.cpmd.woutOptions`` | ``woutOptions`` | ``WOUT SLICE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.WOUT_PAYLOAD`` | ``params.inputSections.cpmd.woutPayload`` | ``woutPayload`` | ``WOUT payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.XFMQC`` | ``params.inputSections.cpmd.xfmqcTrajectories`` | ``xfmqcTrajectories`` | ``XFMQC`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DEBUG`` | ``params.inputSections.cpmd.debugOptions`` | ``debugOptions`` | ``DEBUG`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DEBUG_CODE`` | ``params.inputSections.cpmd.debugOptions`` | ``debugOptions`` | ``DEBUG CODE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DEBUG_MEMORY`` | ``params.inputSections.cpmd.debugOptions`` | ``debugOptions`` | ``DEBUG MEMORY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DEBUG_FILEOPEN`` | ``params.inputSections.cpmd.debugOptions`` | ``debugOptions`` | ``DEBUG FILEOPEN`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DEBUG_FORCES`` | ``params.inputSections.cpmd.debugOptions`` | ``debugOptions`` | ``DEBUG FORCES`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DEBUG_NOACC`` | ``params.inputSections.cpmd.debugOptions`` | ``debugOptions`` | ``DEBUG NOACC`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DEBUG_HUBBARD`` | ``params.inputSections.cpmd.debugOptions`` | ``debugOptions`` | ``DEBUG HUBBARD`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.KOHN_SHAM_ENERGIES`` | ``params.inputSections.cpmd.kohnShamEnergiesOptions`` | ``kohnShamEnergiesOptions`` | ``KOHN-SHAM ENERGIES`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.KOHN_SHAM_ENERGIES_NOWAVEFUNCTION`` | ``params.inputSections.cpmd.kohnShamEnergiesOptions`` | ``kohnShamEnergiesOptions`` | ``KOHN-SHAM ENERGIES NOWAVEFUNCTION`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.KOHN_SHAM_ENERGIES_COUNT`` | ``params.inputSections.cpmd.kohnShamEnergiesCount`` | ``kohnShamEnergiesCount`` | ``KOHN-SHAM ENERGIES payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SURFACE_HOPPING`` | ``params.inputSections.cpmd.surfaceHoppingOptions`` | ``surfaceHoppingOptions`` | ``SURFACE HOPPING`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SURFACE_HOPPING_NEW`` | ``params.inputSections.cpmd.surfaceHoppingOptions`` | ``surfaceHoppingOptions`` | ``SURFACE HOPPING NEW`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SURFACE_HOPPING_RESTART`` | ``params.inputSections.cpmd.surfaceHoppingOptions`` | ``surfaceHoppingOptions`` | ``SURFACE HOPPING RESTART`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SURFACE_HOPPING_SHIFT`` | ``params.inputSections.cpmd.surfaceHoppingOptions`` | ``surfaceHoppingOptions`` | ``SURFACE HOPPING SHIFT=`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ROKS`` | ``params.inputSections.cpmd.roksOptions`` | ``roksOptions`` | ``ROKS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ROKS_LOCALIZED`` | ``params.inputSections.cpmd.roksOptions`` | ``roksOptions`` | ``ROKS LOCALIZED`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ROKS_TRIPLET`` | ``params.inputSections.cpmd.roksOptions`` | ``roksOptions`` | ``ROKS TRIPLET`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ROKS_EXPERT`` | ``params.inputSections.cpmd.roksExpertPayload`` | ``roksExpertPayload`` | ``ROKS EXPERT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ROKS_EXPERT_PAYLOAD`` | ``params.inputSections.cpmd.roksExpertPayload`` | ``roksExpertPayload`` | ``ROKS EXPERT payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PATH_SAMPLING`` | ``params.inputSections.cpmd.pathSampling`` | ``pathSampling`` | ``PATH SAMPLING`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.FIXRHO_UPWFN`` | ``params.inputSections.cpmd.fixrhoUpwfnOptions`` | ``fixrhoUpwfnOptions`` | ``FIXRHO UPWFN`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.FIXRHO_UPWFN_PCG`` | ``params.inputSections.cpmd.fixrhoUpwfnOptions`` | ``fixrhoUpwfnOptions`` | ``FIXRHO UPWFN PCG`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.FIXRHO_VECT`` | ``params.inputSections.cpmd.fixrhoVectors`` | ``fixrhoVectors`` | ``FIXRHO VECT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.FIXRHO_LOOP`` | ``params.inputSections.cpmd.fixrhoLoop`` | ``fixrhoLoop`` | ``FIXRHO LOOP`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.FIXRHO_WFTOL`` | ``params.inputSections.cpmd.fixrhoWftol`` | ``fixrhoWftol`` | ``FIXRHO WFTOL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BOGOLIUBOV_CORRECTION`` | ``params.inputSections.cpmd.bogoliubovCorrection`` | ``bogoliubovCorrection`` | ``BOGOLIUBOV CORRECTION`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BOGOLIUBOV_CORRECTION_OFF`` | ``params.inputSections.cpmd.bogoliubovCorrection`` | ``bogoliubovCorrection`` | ``BOGOLIUBOV CORRECTION OFF`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.VIBRATIONAL_ANALYSIS`` | ``params.inputSections.cpmd.vibrationalAnalysisOptions`` | ``vibrationalAnalysisOptions`` | ``VIBRATIONAL ANALYSIS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.VIBRATIONAL_ANALYSIS_LR`` | ``params.inputSections.cpmd.vibrationalAnalysisOptions`` | ``vibrationalAnalysisOptions`` | ``VIBRATIONAL ANALYSIS LR`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.VIBRATIONAL_ANALYSIS_IN`` | ``params.inputSections.cpmd.vibrationalAnalysisOptions`` | ``vibrationalAnalysisOptions`` | ``VIBRATIONAL ANALYSIS IN`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.VIBRATIONAL_ANALYSIS_ACLIMAX`` | ``params.inputSections.cpmd.vibrationalAnalysisOptions`` | ``vibrationalAnalysisOptions`` | ``VIBRATIONAL ANALYSIS ACLIMAX`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.VIBRATIONAL_ANALYSIS_GAUSS`` | ``params.inputSections.cpmd.vibrationalAnalysisOptions`` | ``vibrationalAnalysisOptions`` | ``VIBRATIONAL ANALYSIS GAUSS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.VIBRATIONAL_ANALYSIS_SAMPLE`` | ``params.inputSections.cpmd.vibrationalAnalysisSample`` | ``vibrationalAnalysisSample`` | ``VIBRATIONAL ANALYSIS SAMPLE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.VIBRATIONAL_ANALYSIS_MODE`` | ``params.inputSections.cpmd.vibrationalAnalysisMode`` | ``vibrationalAnalysisMode`` | ``VIBRATIONAL ANALYSIS MODE=`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ELECTRONIC_SPECTRA`` | ``params.inputSections.cpmd.electronicSpectra`` | ``electronicSpectra`` | ``ELECTRONIC SPECTRA`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SPIN_ORBIT_COUPLING`` | ``params.inputSections.cpmd.spinOrbitCouplingStates`` | ``spinOrbitCouplingStates`` | ``SPIN-ORBIT COUPLING`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SOC`` | ``params.inputSections.cpmd.spinOrbitCouplingStates`` | ``spinOrbitCouplingStates`` | ``SOC`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PROPAGATION_SPECTRA`` | ``params.inputSections.cpmd.propagationSpectra`` | ``propagationSpectra`` | ``PROPAGATION SPECTRA`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PROPAGATION_DISTRUB`` | ``params.inputSections.cpmd.propagationDistrub`` | ``propagationDistrub`` | ``PROPAGATION DISTRUB`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.GAUGEPULSE`` | ``params.inputSections.cpmd.gaugePulse`` | ``gaugePulse`` | ``GAUGEPULSE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.GAUGEFIELD`` | ``params.inputSections.cpmd.gaugeFieldFrequency`` | ``gaugeFieldFrequency`` | ``GAUGEFIELD`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NACV`` | ``params.inputSections.cpmd.nacv`` | ``nacv`` | ``NACV`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ORBITAL_HARDNESS`` | ``params.inputSections.cpmd.orbitalHardnessOptions`` | ``orbitalHardnessOptions`` | ``ORBITAL HARDNESS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ORBITAL_HARDNESS_LR`` | ``params.inputSections.cpmd.orbitalHardnessOptions`` | ``orbitalHardnessOptions`` | ``ORBITAL HARDNESS LR`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PATH_INTEGRAL`` | ``params.inputSections.cpmd.pathIntegral`` | ``pathIntegral`` | ``PATH INTEGRAL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PATH_MINIMIZATION`` | ``params.inputSections.cpmd.pathMinimization`` | ``pathMinimization`` | ``PATH MINIMIZATION`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LANGEVIN_OPTIONS`` | ``params.inputSections.cpmd.langevinOptions`` | ``langevinOptions`` | ``LANGEVIN`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LANGEVIN_CPMD`` | ``params.inputSections.cpmd.langevinOptions`` | ``langevinOptions`` | ``LANGEVIN CPMD`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LANGEVIN_OPTIMAL`` | ``params.inputSections.cpmd.langevinOptions`` | ``langevinOptions`` | ``LANGEVIN OPTIMAL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LANGEVIN_SMART`` | ``params.inputSections.cpmd.langevinOptions`` | ``langevinOptions`` | ``LANGEVIN SMART`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LANGEVIN_CUSTOM`` | ``params.inputSections.cpmd.langevinOptions`` | ``langevinOptions`` | ``LANGEVIN CUSTOM`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LANGEVIN_MOVECM`` | ``params.inputSections.cpmd.langevinOptions`` | ``langevinOptions`` | ``LANGEVIN MOVECM`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LANGEVIN_CENTROIDOFF`` | ``params.inputSections.cpmd.langevinOptions`` | ``langevinOptions`` | ``LANGEVIN CENTROIDOFF`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LANGEVIN_PARAMETER`` | ``params.inputSections.cpmd.langevinParameter`` | ``langevinParameter`` | ``LANGEVIN payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.QMMMEASY`` | ``params.inputSections.cpmd.qmmmEasy`` | ``qmmmEasy`` | ``QMMMEASY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.INTERFACE_OPTIONS`` | ``params.inputSections.cpmd.interfaceOptions`` | ``interfaceOptions`` | ``INTERFACE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.INTERFACE_GMX`` | ``params.inputSections.cpmd.interfaceOptions`` | ``interfaceOptions`` | ``INTERFACE GMX`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.INTERFACE_IPHIGENIE`` | ``params.inputSections.cpmd.interfaceOptions`` | ``interfaceOptions`` | ``INTERFACE IPHIGENIE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.INTERFACE_ESP`` | ``params.inputSections.cpmd.interfaceOptions`` | ``interfaceOptions`` | ``INTERFACE ESP`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.INTERFACE_PCGFIRST`` | ``params.inputSections.cpmd.interfaceOptions`` | ``interfaceOptions`` | ``INTERFACE PCGFIRST`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TROTTER_FACTOR`` | ``params.inputSections.cpmd.trotterFactorCount`` | ``trotterFactorCount`` | ``TROTTER FACTOR=`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TROTTER_FACTOR_PAYLOAD`` | ``params.inputSections.cpmd.trotterFactorPayload`` | ``trotterFactorPayload`` | ``TROTTER FACTOR payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TROTTER_FACTORIZATION`` | ``params.inputSections.cpmd.trotterFactorization`` | ``trotterFactorization`` | ``TROTTER FACTORIZATION`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TROTTER_FACTORIZATION_OFF`` | ``params.inputSections.cpmd.trotterFactorizationOff`` | ``trotterFactorizationOff`` | ``TROTTER FACTORIZATION OFF`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LINEAR_RESPONSE`` | ``params.inputSections.cpmd.linearResponse`` | ``linearResponse`` | ``LINEAR RESPONSE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.HARMONIC_REFERENCE`` | ``params.inputSections.cpmd.harmonicReference`` | ``harmonicReference`` | ``HARMONIC REFERENCE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.HARMONIC_REFERENCE_SYSTEM`` | ``params.inputSections.cpmd.harmonicReference`` | ``harmonicReference`` | ``HARMONIC REFERENCE SYSTEM`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.HARMONIC_REFERENCE_OFF`` | ``params.inputSections.cpmd.harmonicReference`` | ``harmonicReference`` | ``HARMONIC REFERENCE OFF`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SCALED_MASSES`` | ``params.inputSections.cpmd.scaledMasses`` | ``scaledMasses`` | ``SCALED MASSES`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SCALED_MASSES_OFF`` | ``params.inputSections.cpmd.scaledMasses`` | ``scaledMasses`` | ``SCALED MASSES OFF`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TDDFT`` | ``params.inputSections.cpmd.tddft`` | ``tddft`` | ``TDDFT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LSD`` | ``params.inputSections.cpmd.lsd`` | ``lsd`` | ``LSD`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LOCAL_SPIN_DENSITY`` | ``params.inputSections.cpmd.lsd`` | ``lsd`` | ``LOCAL SPIN DENSITY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.SSIC`` | ``params.inputSections.cpmd.ssic`` | ``ssic`` | ``SSIC`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NONORTHOGONAL_ORBITALS`` | ``params.inputSections.cpmd.nonorthogonalOrbitalsOptions`` | ``nonorthogonalOrbitalsOptions`` | ``NONORTHOGONAL ORBITALS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NONORTHOGONAL_ORBITALS_ON`` | ``params.inputSections.cpmd.nonorthogonalOrbitalsOptions`` | ``nonorthogonalOrbitalsOptions`` | ``NONORTHOGONAL ORBITALS ON`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NONORTHOGONAL_ORBITALS_LIMIT`` | ``params.inputSections.cpmd.nonorthogonalOrbitalsLimit`` | ``nonorthogonalOrbitalsLimit`` | ``NONORTHOGONAL ORBITALS payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LANCZOS_DIAGONALIZATION`` | ``params.inputSections.cpmd.lanczosDiagonalizationOptions`` | ``lanczosDiagonalizationOptions`` | ``LANCZOS DIAGONALIZATION`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LANCZOS_ALL`` | ``params.inputSections.cpmd.lanczosDiagonalizationOptions`` | ``lanczosDiagonalizationOptions`` | ``LANCZOS ALL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LANCZOS_NEW`` | ``params.inputSections.cpmd.lanczosDiagonalizationOptions`` | ``lanczosDiagonalizationOptions`` | ``LANCZOS NEW`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LANCZOS_PERIODIC`` | ``params.inputSections.cpmd.lanczosDiagonalizationOptions`` | ``lanczosDiagonalizationOptions`` | ``LANCZOS PERIODIC`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LANCZOS_RESET`` | ``params.inputSections.cpmd.lanczosDiagonalizationOptions`` | ``lanczosDiagonalizationOptions`` | ``LANCZOS RESET`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LANCZOS_PARAMETERS`` | ``params.inputSections.cpmd.lanczosParametersCount`` | ``lanczosParametersCount`` | ``LANCZOS PARAMETERS N=`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LANCZOS_PARAMETER`` | ``params.inputSections.cpmd.lanczosParametersCount`` | ``lanczosParametersCount`` | ``LANCZOS PARAMETER`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LANCZOS_PARAMETERS_PAYLOAD`` | ``params.inputSections.cpmd.lanczosParametersPayload`` | ``lanczosParametersPayload`` | ``LANCZOS PARAMETERS payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DAVIDSON_DIAGONALIZATION`` | ``params.inputSections.cpmd.davidsonDiagonalization`` | ``davidsonDiagonalization`` | ``DAVIDSON DIAGONALIZATION`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DAVIDSON_PARAMETERS`` | ``params.inputSections.cpmd.davidsonParameters`` | ``davidsonParameters`` | ``DAVIDSON PARAMETERS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DAVIDSON_PARAMETER`` | ``params.inputSections.cpmd.davidsonParameters`` | ``davidsonParameters`` | ``DAVIDSON PARAMETER`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ALEXANDER_MIXING`` | ``params.inputSections.cpmd.alexanderMixing`` | ``alexanderMixing`` | ``ALEXANDER MIXING`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ANDERSON_MIXING`` | ``params.inputSections.cpmd.andersonMixingGspace`` | ``andersonMixingGspace`` | ``ANDERSON MIXING G-SPACE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ANDERSON_MIXING`` | ``params.inputSections.cpmd.andersonMixingCount`` | ``andersonMixingCount`` | ``ANDERSON MIXING N=`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ANDERSON_MIXING_GSPACE`` | ``params.inputSections.cpmd.andersonMixingGspace`` | ``andersonMixingGspace`` | ``ANDERSON MIXING G-SPACE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ANDERSON_MIXING_PAYLOAD`` | ``params.inputSections.cpmd.andersonMixingPayload`` | ``andersonMixingPayload`` | ``ANDERSON MIXING payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BROYDEN_MIXING`` | ``params.inputSections.cpmd.broydenMixingOptions`` | ``broydenMixingOptions`` | ``BROYDEN MIXING`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BROYDEN_MIXING_ADAPT`` | ``params.inputSections.cpmd.broydenMixingOptions`` | ``broydenMixingOptions`` | ``BROYDEN MIXING ADAPT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BROYDEN_MIXING_MIX`` | ``params.inputSections.cpmd.broydenMixingPayload`` | ``broydenMixingPayload`` | ``BROYDEN MIXING MIX`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BROYDEN_MIXING_CUTBROY`` | ``params.inputSections.cpmd.broydenMixingPayload`` | ``broydenMixingPayload`` | ``BROYDEN MIXING CUTBROY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BROYDEN_MIXING_W02`` | ``params.inputSections.cpmd.broydenMixingPayload`` | ``broydenMixingPayload`` | ``BROYDEN MIXING W02`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BROYDEN_MIXING_NFRBROY`` | ``params.inputSections.cpmd.broydenMixingPayload`` | ``broydenMixingPayload`` | ``BROYDEN MIXING NFRBROY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BROYDEN_MIXING_RESET`` | ``params.inputSections.cpmd.broydenMixingPayload`` | ``broydenMixingPayload`` | ``BROYDEN MIXING RESET`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BROYDEN_MIXING_KERMIX`` | ``params.inputSections.cpmd.broydenMixingPayload`` | ``broydenMixingPayload`` | ``BROYDEN MIXING KERMIX`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BROYDEN_MIXING_PAYLOAD`` | ``params.inputSections.cpmd.broydenMixingPayload`` | ``broydenMixingPayload`` | ``BROYDEN MIXING payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DIIS_MIXING`` | ``params.inputSections.cpmd.diisMixingCount`` | ``diisMixingCount`` | ``DIIS MIXING N=`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DIIS_MIXING_PAYLOAD`` | ``params.inputSections.cpmd.diisMixingPayload`` | ``diisMixingPayload`` | ``DIIS MIXING payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MOVERHO`` | ``params.inputSections.cpmd.moverhoMixing`` | ``moverhoMixing`` | ``MOVERHO`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.EXTRAPOLATE_WFN`` | ``params.inputSections.cpmd.extrapolateWfnOptions`` | ``extrapolateWfnOptions`` | ``EXTRAPOLATE WFN`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.EXTRAPOLATE_WFN_STORE`` | ``params.inputSections.cpmd.extrapolateWfnOptions`` | ``extrapolateWfnOptions`` | ``EXTRAPOLATE WFN STORE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.EXTRAPOLATE_WFN_ASPC`` | ``params.inputSections.cpmd.extrapolateWfnOptions`` | ``extrapolateWfnOptions`` | ``EXTRAPOLATE WFN ASPC`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.EXTRAPOLATE_WFN_CSTEPS`` | ``params.inputSections.cpmd.extrapolateWfnOptions`` | ``extrapolateWfnOptions`` | ``EXTRAPOLATE WFN CSTEPS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.EXTRAPOLATE_WFN_ORDER`` | ``params.inputSections.cpmd.extrapolateWfnOrder`` | ``extrapolateWfnOrder`` | ``EXTRAPOLATE WFN payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.EXTRAPOLATE_CONSTRAINT`` | ``params.inputSections.cpmd.extrapolateConstraintOrder`` | ``extrapolateConstraintOrder`` | ``EXTRAPOLATE CONSTRAINT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TSDE`` | ``params.inputSections.cpmd.tsdeOptions`` | ``tsdeOptions`` | ``TSDE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TSDE_NOPREC`` | ``params.inputSections.cpmd.tsdeOptions`` | ``tsdeOptions`` | ``TSDE NOPREC`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TSDP`` | ``params.inputSections.cpmd.tsdpOptions`` | ``tsdpOptions`` | ``TSDP`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TSDP_LINE`` | ``params.inputSections.cpmd.tsdpOptions`` | ``tsdpOptions`` | ``TSDP LINE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TCGP`` | ``params.inputSections.cpmd.tcgp`` | ``tcgp`` | ``TCGP`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TSDC`` | ``params.inputSections.cpmd.tsdc`` | ``tsdc`` | ``TSDC`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STEEPEST_DESCENT`` | ``params.inputSections.cpmd.steepestDescentOptions`` | ``steepestDescentOptions`` | ``STEEPEST DESCENT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STEEPEST_DESCENT_ELECTRONS`` | ``params.inputSections.cpmd.steepestDescentOptions`` | ``steepestDescentOptions`` | ``STEEPEST DESCENT ELECTRONS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STEEPEST_DESCENT_NOPREC`` | ``params.inputSections.cpmd.steepestDescentOptions`` | ``steepestDescentOptions`` | ``STEEPEST DESCENT NOPREC`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STEEPEST_DESCENT_IONS`` | ``params.inputSections.cpmd.steepestDescentOptions`` | ``steepestDescentOptions`` | ``STEEPEST DESCENT IONS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STEEPEST_DESCENT_LINE`` | ``params.inputSections.cpmd.steepestDescentOptions`` | ``steepestDescentOptions`` | ``STEEPEST DESCENT LINE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.STEEPEST_DESCENT_CELL`` | ``params.inputSections.cpmd.steepestDescentOptions`` | ``steepestDescentOptions`` | ``STEEPEST DESCENT CELL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CONJUGATE_GRADIENT`` | ``params.inputSections.cpmd.conjugateGradientOptions`` | ``conjugateGradientOptions`` | ``CONJUGATE GRADIENT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CONJUGATE_GRADIENTS`` | ``params.inputSections.cpmd.conjugateGradientOptions`` | ``conjugateGradientOptions`` | ``CONJUGATE GRADIENTS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CONJUGATE_GRADIENT_ELECTRONS`` | ``params.inputSections.cpmd.conjugateGradientOptions`` | ``conjugateGradientOptions`` | ``CONJUGATE GRADIENT ELECTRONS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CONJUGATE_GRADIENT_NOPREC`` | ``params.inputSections.cpmd.conjugateGradientOptions`` | ``conjugateGradientOptions`` | ``CONJUGATE GRADIENT NOPREC`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CONJUGATE_GRADIENT_MINIMIZE`` | ``params.inputSections.cpmd.conjugateGradientOptions`` | ``conjugateGradientOptions`` | ``CONJUGATE GRADIENT MINIMIZE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.CONJUGATE_GRADIENT_IONS`` | ``params.inputSections.cpmd.conjugateGradientOptions`` | ``conjugateGradientOptions`` | ``CONJUGATE GRADIENT IONS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ODIIS_OPTIONS`` | ``params.inputSections.cpmd.odiisOptions`` | ``odiisOptions`` | ``ODIIS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ODIIS_NOPREC`` | ``params.inputSections.cpmd.odiisOptions`` | ``odiisOptions`` | ``ODIIS NOPREC`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ODIIS_NO_RESET`` | ``params.inputSections.cpmd.odiisOptions`` | ``odiisOptions`` | ``ODIIS NO_RESET`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ODIIS_VECTORS`` | ``params.inputSections.cpmd.odiisVectors`` | ``odiisVectors`` | ``ODIIS payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.HAMILTONIAN_CUTOFF`` | ``params.inputSections.cpmd.hamiltonianCutoff`` | ``hamiltonianCutoff`` | ``HAMILTONIAN CUTOFF`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.GDIIS`` | ``params.inputSections.cpmd.gdiisVectors`` | ``gdiisVectors`` | ``GDIIS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LBFGS`` | ``params.inputSections.cpmd.lbfgsOptions`` | ``lbfgsOptions`` | ``LBFGS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LBFGS_NREM`` | ``params.inputSections.cpmd.lbfgsOptions`` | ``lbfgsOptions`` | ``LBFGS NREM`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LBFGS_PAYLOAD`` | ``params.inputSections.cpmd.lbfgsPayload`` | ``lbfgsPayload`` | ``LBFGS payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LBFGS_NTRUST`` | ``params.inputSections.cpmd.lbfgsNtrust`` | ``lbfgsNtrust`` | ``LBFGS NTRUST`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LBFGS_NRESTT`` | ``params.inputSections.cpmd.lbfgsNrestt`` | ``lbfgsNrestt`` | ``LBFGS NRESTT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LBFGS_NTRSTR`` | ``params.inputSections.cpmd.lbfgsNtrstr`` | ``lbfgsNtrstr`` | ``LBFGS NTRSTR`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.LBFGS_TRUSTR`` | ``params.inputSections.cpmd.lbfgsTrustr`` | ``lbfgsTrustr`` | ``LBFGS TRUSTR`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PRFO`` | ``params.inputSections.cpmd.prfoOptions`` | ``prfoOptions`` | ``PRFO`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PRFO_NVAR`` | ``params.inputSections.cpmd.prfoOptions`` | ``prfoOptions`` | ``PRFO NVAR`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PRFO_PAYLOAD`` | ``params.inputSections.cpmd.prfoPayload`` | ``prfoPayload`` | ``PRFO payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PRFO_MODE`` | ``params.inputSections.cpmd.prfoMode`` | ``prfoMode`` | ``PRFO MODE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PRFO_MDLOCK`` | ``params.inputSections.cpmd.prfoMdlock`` | ``prfoMdlock`` | ``PRFO MDLOCK`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PRFO_TOLENV`` | ``params.inputSections.cpmd.prfoTolenv`` | ``prfoTolenv`` | ``PRFO TOLENV`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PRFO_TRUSTP`` | ``params.inputSections.cpmd.prfoTrustp`` | ``prfoTrustp`` | ``PRFO TRUSTP`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PRFO_OMIN`` | ``params.inputSections.cpmd.prfoOmin`` | ``prfoOmin`` | ``PRFO OMIN`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PRFO_NSVIB`` | ``params.inputSections.cpmd.prfoNsvib`` | ``prfoNsvib`` | ``PRFO NSVIB`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PRFO_CORE`` | ``params.inputSections.cpmd.prfoCoreAtoms`` | ``prfoCoreAtoms`` | ``PRFO CORE=`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PRFO_NSMAXP`` | ``params.inputSections.cpmd.prfoNsmaxp`` | ``prfoNsmaxp`` | ``PRFO NSMAXP`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PRFO_PRJHES`` | ``params.inputSections.cpmd.prfoProjectedHessian`` | ``prfoProjectedHessian`` | ``PRFO PRJHES`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PRFO_DISPL`` | ``params.inputSections.cpmd.prfoDisplacement`` | ``prfoDisplacement`` | ``PRFO DISPL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PRFO_HESSTYPE`` | ``params.inputSections.cpmd.prfoHessianType`` | ``prfoHessianType`` | ``PRFO HESSTYPE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.HESSCORE`` | ``params.inputSections.cpmd.hesscore`` | ``hesscore`` | ``HESSCORE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.BFGS`` | ``params.inputSections.cpmd.bfgs`` | ``bfgs`` | ``BFGS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RFO`` | ``params.inputSections.cpmd.rfoOrder`` | ``rfoOrder`` | ``RFO ORDER=`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RFO_ORDER`` | ``params.inputSections.cpmd.rfoOrder`` | ``rfoOrder`` | ``RFO ORDER=nsorder`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.INR_PARAMETER`` | ``params.inputSections.cpmd.inrParametersCount`` | ``inrParametersCount`` | ``INR PARAMETER N=`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.INR_PARAMETERS`` | ``params.inputSections.cpmd.inrParametersCount`` | ``inrParametersCount`` | ``INR PARAMETERS N=`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TURBOCICCIO_PARAMETER`` | ``params.inputSections.cpmd.inrParametersCount`` | ``inrParametersCount`` | ``TURBOCICCIO PARAMETER N=`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TURBOCICCIO_PARAMETERS`` | ``params.inputSections.cpmd.inrParametersCount`` | ``inrParametersCount`` | ``TURBOCICCIO PARAMETERS N=`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.INR_PARAMETERS_PAYLOAD`` | ``params.inputSections.cpmd.inrParametersPayload`` | ``inrParametersPayload`` | ``INR PARAMETERS payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.TURBOCICCIO`` | ``params.inputSections.cpmd.implicitNewtonOptions`` | ``implicitNewtonOptions`` | ``TURBOCICCIO`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.IMPLICIT_NEWTON`` | ``params.inputSections.cpmd.implicitNewtonOptions`` | ``implicitNewtonOptions`` | ``IMPLICIT NEWTON`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.IMPLICIT_NEWTON_CONTINUE`` | ``params.inputSections.cpmd.implicitNewtonOptions`` | ``implicitNewtonOptions`` | ``IMPLICIT NEWTON CONTINUE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.IMPLICIT_NEWTON_PRECONDITIONED`` | ``params.inputSections.cpmd.implicitNewtonOptions`` | ``implicitNewtonOptions`` | ``IMPLICIT NEWTON PRECONDITIONED`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.IMPLICIT_NEWTON_ALTERNATIVE`` | ``params.inputSections.cpmd.implicitNewtonOptions`` | ``implicitNewtonOptions`` | ``IMPLICIT NEWTON ALTERNATIVE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.IMPLICIT_NEWTON_STEP`` | ``params.inputSections.cpmd.implicitNewtonOptions`` | ``implicitNewtonOptions`` | ``IMPLICIT NEWTON STEP`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.IMPLICIT_NEWTON_VERBOSE`` | ``params.inputSections.cpmd.implicitNewtonOptions`` | ``implicitNewtonOptions`` | ``IMPLICIT NEWTON VERBOSE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.IMPLICIT_NEWTON_MAXITER`` | ``params.inputSections.cpmd.implicitNewtonMaxIter`` | ``implicitNewtonMaxIter`` | ``IMPLICIT NEWTON payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MIXSD`` | ``params.inputSections.cpmd.mixsd`` | ``mixsd`` | ``MIXSD`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.MIXDIIS`` | ``params.inputSections.cpmd.mixdiis`` | ``mixdiis`` | ``MIXDIIS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RESTART_OPTIONS`` | ``params.inputSections.cpmd.restartOptions`` | ``restartOptions`` | ``RESTART`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RESTART_COORDINATES`` | ``params.inputSections.cpmd.restartOptions`` | ``restartOptions`` | ``RESTART COORDINATES`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RESTART_WAVEFUNCTION_OPTION`` | ``params.inputSections.cpmd.restartOptions`` | ``restartOptions`` | ``RESTART WAVEFUNCTION option`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RESTART_ALL`` | ``params.inputSections.cpmd.restartOptions`` | ``restartOptions`` | ``RESTART ALL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.INTFILE`` | ``params.inputSections.cpmd.intFileOptions`` | ``intFileOptions`` | ``INTFILE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.INTFILE_READ`` | ``params.inputSections.cpmd.intFileOptions`` | ``intFileOptions`` | ``INTFILE READ`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.INTFILE_WRITE`` | ``params.inputSections.cpmd.intFileOptions`` | ``intFileOptions`` | ``INTFILE WRITE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.INTFILE_FILENAME`` | ``params.inputSections.cpmd.intFileOptions`` | ``intFileOptions`` | ``INTFILE FILENAME`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.INTFILE_NAME`` | ``params.inputSections.cpmd.intFileName`` | ``intFileName`` | ``INTFILE filename`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.INITIALIZE_WAVEFUNCTION`` | ``params.inputSections.cpmd.initializeWavefunctionOptions`` | ``initializeWavefunctionOptions`` | ``INITIALIZE WAVEFUNCTION`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.INITIALIZE_WAVEFUNCTION_ATOMIC`` | ``params.inputSections.cpmd.initializeWavefunctionOptions`` | ``initializeWavefunctionOptions`` | ``INITIALIZE WAVEFUNCTION ATOMIC`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.INITIALIZE_WAVEFUNCTION_PRIMITIVE`` | ``params.inputSections.cpmd.initializeWavefunctionOptions`` | ``initializeWavefunctionOptions`` | ``INITIALIZE WAVEFUNCTION PRIMITIVE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RATTLE_PARAMETERS`` | ``params.inputSections.cpmd.rattleParameters`` | ``rattleParameters`` | ``RATTLE payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ORTHOGONALIZATION`` | ``params.inputSections.cpmd.orthogonalizationOptions`` | ``orthogonalizationOptions`` | ``ORTHOGONALIZATION`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ORTHOGONALIZATION_LOWDIN`` | ``params.inputSections.cpmd.orthogonalizationOptions`` | ``orthogonalizationOptions`` | ``ORTHOGONALIZATION LOWDIN`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.ORTHOGONALIZATION_MATRIX`` | ``params.inputSections.cpmd.orthogonalizationOptions`` | ``orthogonalizationOptions`` | ``ORTHOGONALIZATION MATRIX`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.QUENCH_OPTIONS`` | ``params.inputSections.cpmd.quenchOptions`` | ``quenchOptions`` | ``QUENCH`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.QUENCH_IONS`` | ``params.inputSections.cpmd.quenchOptions`` | ``quenchOptions`` | ``QUENCH IONS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.QUENCH_ELECTRONS`` | ``params.inputSections.cpmd.quenchOptions`` | ``quenchOptions`` | ``QUENCH ELECTRONS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.QUENCH_BO`` | ``params.inputSections.cpmd.quenchOptions`` | ``quenchOptions`` | ``QUENCH BO`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.QUENCH_CELL`` | ``params.inputSections.cpmd.quenchOptions`` | ``quenchOptions`` | ``QUENCH CELL`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RANDOMIZE`` | ``params.inputSections.cpmd.randomizeOptions`` | ``randomizeOptions`` | ``RANDOMIZE`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RANDOMIZE_DENSITY`` | ``params.inputSections.cpmd.randomizeOptions`` | ``randomizeOptions`` | ``RANDOMIZE DENSITY`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.RANDOMIZE_AMPLITUDE`` | ``params.inputSections.cpmd.randomizeAmplitude`` | ``randomizeAmplitude`` | ``RANDOMIZE payload`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.USE_MTS`` | ``params.inputSections.cpmd.useMts`` | ``useMts`` | ``USE_MTS`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NABDY_ZMAX`` | ``params.inputSections.cpmd.nabdyZmax`` | ``nabdyZmax`` | ``NABDY_ZMAX`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NABDY_SOFT`` | ``params.inputSections.cpmd.nabdySoft`` | ``nabdySoft`` | ``NABDY_SOFT`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NABDY_REDISTR_AMPLI`` | ``params.inputSections.cpmd.nabdyRedistributeAmplitude`` | ``nabdyRedistributeAmplitude`` | ``NABDY_REDISTR_AMPLI`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NABDY_SCALEP`` | ``params.inputSections.cpmd.nabdyScaleP`` | ``nabdyScaleP`` | ``NABDY_SCALEP`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.NABDY_THERMO`` | ``params.inputSections.cpmd.nabdyThermo`` | ``nabdyThermo`` | ``NABDY_THERMO`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.PROPERTIES`` | ``params.inputSections.cpmd.properties`` | ``properties`` | ``PROPERTIES`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.VDW_CORRECTION`` | ``params.inputSections.cpmd.vdwCorrection`` | ``vdwCorrection`` | ``VDW CORRECTION`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.VDW_CORRECTION_ON`` | ``params.inputSections.cpmd.vdwCorrection`` | ``vdwCorrection`` | ``VDW CORRECTION ON`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.VDW_WANNIER`` | ``params.inputSections.cpmd.vdwWannier`` | ``vdwWannier`` | ``VDW WANNIER`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.VDW_WANNIER_OFF`` | ``params.inputSections.cpmd.vdwWannier`` | ``vdwWannier`` | ``VDW WANNIER OFF`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ | ``catalog.cpmd.DCACP`` | ``params.inputSections.cpmd.dcacp`` | ``dcacp`` | ``DCACP`` | +----------------------------------------------------------+-------------------------------------------------------------------+-----------------------------------------+---------------------------------------------+ Typed ``&DFT`` controls ======================= ``CPMDDftSection`` exposes common DFT scalars directly. Parser-accepted escape-hatch rows use ``directives`` so callers can still discover the catalog ID without a dedicated scalar field. +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | Catalog feature ID | Parameter feature ID | Field | Deck keyword | +==========================================+===========================================+==================+==============================+ | ``catalog.dft.FUNCTIONAL`` | ``params.inputSections.dft.functional`` | ``functional`` | ``FUNCTIONAL`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.USE_CP`` | ``params.inputSections.dft.directives`` | ``directives`` | ``USE_CP`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.USE_LIBXC`` | ``params.inputSections.dft.directives`` | ``directives`` | ``USE_LIBXC`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.LSD`` | ``params.inputSections.dft.lsd`` | ``lsd`` | ``LSD`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.GC_CUTOFF`` | ``params.inputSections.dft.gcCutoff`` | ``gcCutoff`` | ``GC-CUTOFF`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.LIBRARY`` | ``params.inputSections.dft.directives`` | ``directives`` | ``LIBRARY`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.KERNEL_LIBRARY`` | ``params.inputSections.dft.directives`` | ``directives`` | ``KERNEL_LIBRARY`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.MTS_LOW_FUNC_LIBRARY`` | ``params.inputSections.dft.directives`` | ``directives`` | ``MTS_LOW_FUNC_LIBRARY`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.SCALES`` | ``params.inputSections.dft.directives`` | ``directives`` | ``SCALES`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.KERNEL_SCALES`` | ``params.inputSections.dft.directives`` | ``directives`` | ``KERNEL_SCALES`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.MTS_LOW_FUNC_SCALES`` | ``params.inputSections.dft.directives`` | ``directives`` | ``MTS_LOW_FUNC_SCALES`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.COMPATIBILITY`` | ``params.inputSections.dft.directives`` | ``directives`` | ``COMPATIBILITY`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.ANALYTICAL_DIV`` | ``params.inputSections.dft.directives`` | ``directives`` | ``ANALYTICAL_DIV`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.NUMERICAL_DIV`` | ``params.inputSections.dft.directives`` | ``directives`` | ``NUMERICAL_DIV`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.PBE_FLEX_KAPPA`` | ``params.inputSections.dft.directives`` | ``directives`` | ``PBE_FLEX_KAPPA`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.PBE_FLEX_MU`` | ``params.inputSections.dft.directives`` | ``directives`` | ``PBE_FLEX_MU`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.PBE_FLEX_BETA`` | ``params.inputSections.dft.directives`` | ``directives`` | ``PBE_FLEX_BETA`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.PBE_FLEX_GAMMA`` | ``params.inputSections.dft.directives`` | ``directives`` | ``PBE_FLEX_GAMMA`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.PBE_FLEX_UEG_CORRELATION`` | ``params.inputSections.dft.directives`` | ``directives`` | ``PBE_FLEX_UEG_CORRELATION`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.GRADIENT_CORRECTION`` | ``params.inputSections.dft.directives`` | ``directives`` | ``GRADIENT CORRECTION`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.HARTREE_FOCK`` | ``params.inputSections.dft.directives`` | ``directives`` | ``HARTREE-FOCK`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.HARTREE`` | ``params.inputSections.dft.directives`` | ``directives`` | ``HARTREE`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.SLATER`` | ``params.inputSections.dft.directives`` | ``directives`` | ``SLATER`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.LDA_CORRELATION`` | ``params.inputSections.dft.directives`` | ``directives`` | ``LDA CORRELATION`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.OLDCODE`` | ``params.inputSections.dft.oldCode`` | ``oldCode`` | ``OLDCODE`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.NEWCODE`` | ``params.inputSections.dft.newCode`` | ``newCode`` | ``NEWCODE`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.XC_DRIVER`` | ``params.inputSections.dft.xcDriver`` | ``xcDriver`` | ``XC_DRIVER`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.LIBXC`` | ``params.inputSections.dft.libxc`` | ``libxc`` | ``LIBXC`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.LR_KERNEL`` | ``params.inputSections.dft.lrKernel`` | ``lrKernel`` | ``LR KERNEL`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.REFUNCT`` | ``params.inputSections.dft.refunct`` | ``refunct`` | ``REFUNCT`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.MTS_HIGH_FUNC`` | ``params.inputSections.dft.mtsHighFunc`` | ``mtsHighFunc`` | ``MTS_HIGH_FUNC`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.MTS_LOW_FUNC`` | ``params.inputSections.dft.mtsLowFunc`` | ``mtsLowFunc`` | ``MTS_LOW_FUNC`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.HFX`` | ``params.inputSections.dft.hfx`` | ``hfx`` | ``HFX`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.HFX_BLOCK_SIZE`` | ``params.inputSections.dft.directives`` | ``directives`` | ``HFX_BLOCK_SIZE`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.SCALED_EXCHANGE`` | ``params.inputSections.dft.directives`` | ``directives`` | ``SCALED EXCHANGE`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.HFX_DISTRIBUTION`` | ``params.inputSections.dft.directives`` | ``directives`` | ``HFX_DISTRIBUTION`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.RANGE_SEPARATION`` | ``params.inputSections.dft.directives`` | ``directives`` | ``RANGE SEPARATION`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.SCREENED_EXCHANGE`` | ``params.inputSections.dft.directives`` | ``directives`` | ``SCREENED EXCHANGE`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.BECKE_BETA`` | ``params.inputSections.dft.directives`` | ``directives`` | ``BECKE BETA`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.EXCHANGE_TABLE`` | ``params.inputSections.dft.directives`` | ``directives`` | ``EXCHANGE TABLE`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.HFX_SCALE`` | ``params.inputSections.dft.directives`` | ``directives`` | ``HFX_SCALE`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.KERNEL_HFX_SCALE`` | ``params.inputSections.dft.directives`` | ``directives`` | ``KERNEL_HFX_SCALE`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.MTS_LOW_FUNC_HFX_SCALE`` | ``params.inputSections.dft.directives`` | ``directives`` | ``MTS_LOW_FUNC_HFX_SCALE`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.PHFX`` | ``params.inputSections.dft.directives`` | ``directives`` | ``PHFX`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.PXGC`` | ``params.inputSections.dft.directives`` | ``directives`` | ``PXGC`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.PCGC`` | ``params.inputSections.dft.directives`` | ``directives`` | ``PCGC`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.PXLDA`` | ``params.inputSections.dft.directives`` | ``directives`` | ``PXLDA`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.PCLDA`` | ``params.inputSections.dft.directives`` | ``directives`` | ``PCLDA`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.HFX_SCREENING`` | ``params.inputSections.dft.hfxScreening`` | ``hfxScreening`` | ``HFX-SCREENING`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.ACM0`` | ``params.inputSections.dft.directives`` | ``directives`` | ``ACM0`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.ACM1`` | ``params.inputSections.dft.directives`` | ``directives`` | ``ACM1`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.ACM3`` | ``params.inputSections.dft.directives`` | ``directives`` | ``ACM3`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.FORCE_NEW_HFX`` | ``params.inputSections.dft.directives`` | ``directives`` | ``FORCE_NEW_HFX`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.SMOOTHING`` | ``params.inputSections.dft.directives`` | ``directives`` | ``SMOOTHING`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.HUBBARD`` | ``params.inputSections.dft.hubbard`` | ``hubbard`` | ``HUBBARD`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.CORRELATION`` | ``params.inputSections.dft.correlation`` | ``correlation`` | ``CORRELATION`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.EXCHANGE`` | ``params.inputSections.dft.exchange`` | ``exchange`` | ``EXCHANGE`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.BECKE88`` | ``params.inputSections.dft.becke88`` | ``becke88`` | ``BECKE88`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.ALPHA`` | ``params.inputSections.dft.alpha`` | ``alpha`` | ``ALPHA`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ | ``catalog.dft.BETA`` | ``params.inputSections.dft.beta`` | ``beta`` | ``BETA`` | +------------------------------------------+-------------------------------------------+------------------+------------------------------+ ``catalog.dft.FUNCTIONAL_*`` IDs name accepted ``functional`` values: ======================================= ==================== Feature ID ``functional`` value ======================================= ==================== ``catalog.dft.FUNCTIONAL_LDA`` ``LDA`` ``catalog.dft.FUNCTIONAL_NONE`` ``NONE`` ``catalog.dft.FUNCTIONAL_SONLY`` ``SONLY`` ``catalog.dft.FUNCTIONAL_BONLY`` ``BONLY`` ``catalog.dft.FUNCTIONAL_BP`` ``BP`` ``catalog.dft.FUNCTIONAL_BP86`` ``BP86`` ``catalog.dft.FUNCTIONAL_BLYP`` ``BLYP`` ``catalog.dft.FUNCTIONAL_GGA`` ``GGA`` ``catalog.dft.FUNCTIONAL_PW91`` ``PW91`` ``catalog.dft.FUNCTIONAL_PBE`` ``PBE`` ``catalog.dft.FUNCTIONAL_REVPBE`` ``REVPBE`` ``catalog.dft.FUNCTIONAL_HCTH`` ``HCTH`` ``catalog.dft.FUNCTIONAL_OPTX`` ``OPTX`` ``catalog.dft.FUNCTIONAL_OLYP`` ``OLYP`` ``catalog.dft.FUNCTIONAL_XLYP`` ``XLYP`` ``catalog.dft.FUNCTIONAL_B3LYP`` ``B3LYP`` ``catalog.dft.FUNCTIONAL_B1LYP`` ``B1LYP`` ``catalog.dft.FUNCTIONAL_PBE0`` ``PBE0`` ``catalog.dft.FUNCTIONAL_REVPBE0`` ``REVPBE0`` ``catalog.dft.FUNCTIONAL_ZPBE0`` ``ZPBE0`` ``catalog.dft.FUNCTIONAL_XPBE0`` ``XPBE0`` ``catalog.dft.FUNCTIONAL_PBES`` ``PBES`` ``catalog.dft.FUNCTIONAL_PBE1W`` ``PBE1W`` ``catalog.dft.FUNCTIONAL_TPSS`` ``TPSS`` ``catalog.dft.FUNCTIONAL_HARTREE`` ``HARTREE`` ``catalog.dft.FUNCTIONAL_HARTREE_FOCK`` ``HARTREE-FOCK`` ``catalog.dft.FUNCTIONAL_HSE06`` ``HSE06`` ``catalog.dft.FUNCTIONAL_ACM0`` ``ACM0`` ``catalog.dft.FUNCTIONAL_ACM1`` ``ACM1`` ``catalog.dft.FUNCTIONAL_ACM3`` ``ACM3`` ``catalog.dft.FUNCTIONAL_OLDX3LYP`` ``OLDX3LYP`` ``catalog.dft.FUNCTIONAL_MODX3LYP`` ``MODX3LYP`` ``catalog.dft.FUNCTIONAL_X3LYP`` ``X3LYP`` ``catalog.dft.FUNCTIONAL_OLDB3LYP`` ``OLDB3LYP`` ``catalog.dft.FUNCTIONAL_MODB3LYP`` ``MODB3LYP`` ``catalog.dft.FUNCTIONAL_OLDB1LYP`` ``OLDB1LYP`` ``catalog.dft.FUNCTIONAL_MODB1LYP`` ``MODB1LYP`` ``catalog.dft.FUNCTIONAL_SAOP`` ``SAOP`` ``catalog.dft.FUNCTIONAL_LB94`` ``LB94`` ``catalog.dft.FUNCTIONAL_GLLB`` ``GLLB`` ======================================= ==================== ``PotentialConfig`` =================== For rgpot / multi-backend configure RPCs, ``PotentialConfig`` is a tagged union with ``cpmd @2 :CPMDParams`` (ordinal aligned with the shared schema; ``nwchem @1`` is reserved void in this package).