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110 lines
5.2 KiB
TeX
110 lines
5.2 KiB
TeX
%
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% $Id$
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%
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%
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%-----------------------------------------------------------------%
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% %
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% %
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% This latex source file should NOT be edited. It is generated %
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% automatically from the integral API source code using "seetex" %
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% modifications required sould be made in the source code which %
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% is in the source directory ".../nwchem/src/NWints/api" from %
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% the standard repository. If you have questions or problems %
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% contact Ricky Kendall at ra_kendall@pnl.gov or (509)375-2602 %
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% %
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% To make the ``current version'' of these files: %
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% 1) cd ${NWCHEM_TOP}/src/NWints/api $%
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% 2) make doc %
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% %
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%-----------------------------------------------------------------%
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%
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\chapter{Integral Application Programmer's Interface}
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The integral (INT) Application Programmer's Interface (API) is the
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interface to the base integral technology available in the NWChem
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application software. The INT-API interfaces currently three integral
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codes, the sp rotated axis code (from GAMESS-UK), the
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McMurchie-Davidson code (PNNL, Stave, Fr\"uchtl, and Kendall), and the
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Texas 93/95 Integral code (Wolinski and Pulay). The API is currently
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limited to the requisite functionality of NWChem. Further
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functionality will be added over time as requirements are determined,
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prioritized and implemented.
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\section{Overview}
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The integral code operates as a single threaded suite and all
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parallelization is achieved at the level of the routines that call the
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API or above. The API requires a collective initialization phase to
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determine operating parameters for the particular run based on both
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user input and the basis set specification. The API will select the
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appropriate base integral code for the requested integrals at the time
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of each request. Once all integral computations have completed for
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the module the termination routines should be called (in a collective
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fashion).
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Coupled initialization and termination can be executed as many times
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as required. It is imperative that the basis set object, ECP object,
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and the geometry object are constant between initialization and
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termination, e.g., normalization must occur prior to initialization.
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If this data must be modified then a termination and re-initialization
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of the integral API is {\it required}.
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The INT-API has the following kinds of routines:
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\begin{itemize}
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\item initialization, integral accuracy and termination,
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\item memory requirements,
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\item integral routines (both shell based and blocked),
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\item derivative integral routines,
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\item property integral routines,
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\item periodic integral routines,
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\item Internal API Routines
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\end{itemize}
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Details of the API spcification are in appendix \ref{appendix_intapi}.
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\section{Adding a new base integral code to the NWChem INT-API}
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This is a straightforward but non-trivial task. Requirements include
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a set of APIs for the base integral code to marry it to the NWChem
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style. The computation of integral batches (e.g., in shell quartets
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or groups of shell quartets, i.e., blocks) must be autonomous and use
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a scratch buffer passed at the time integral batch request for unified
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memory management. Any precomputation must be done in the
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initialization phase and stored for later use. The initialization
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routines must be based on using the NWChem basis set and geometry data.
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This may be translated and stored for later use in the base integral
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code format but it must not require significant amounts of memory. A
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memory estimate routine that tells the application code the amount of
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scratch memory and buffer memory that is required. This should be
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dynamic in nature and not be a fixed dimension. In other words, the
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memory utilization should scale with the size of the problem.
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Termination routines should completely cleanup all temporary memory
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storage that is done in the Memory Allocator.
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%\subsection{API Initialization and Termination Routines}
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%int\_init, intd\_init, int\_terminate, int\_acc,
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%
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%\subsection{API Internal Routines}
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%int\_chk\_init, int\_chk\_sh, exact\_mem, exactd\_mem, cando\_sp, int\_canon,
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%int\_hf1sp
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%
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%\subsection{API include files}
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%apiP.fh, apispP.fh, int\_tim.fh, numb\_qP.fh
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%
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%\subsection{API Standard Integral Routines}
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%int\_mem int\_1cg, int\_1e3ov, int\_1eall, int\_1eh1, int\_1eke, int\_1eov, int\_1epe,
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%int\_2e2c, int\_2e3c, int\_2e4c, int\_l1e3ov, int\_l1eall, int\_l1eh1,
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%int\_l1eke, int\_l1eov, int\_l1epe, int\_l2e2c, int\_l2e3c, int\_l2e4c,
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%int\_lgen1e, int\_mpole, int\_nint, int\_pgen1e, int\_projpole
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%
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%\subsection{API blocking routines}
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%intb\_2e4c, intb\_init4c
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%
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%\subsection{API Integral Derivative Routines}
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%intd\_1eh1, intd\_1eov, intd\_2e2c, intd\_2e3c, intd\_2e4c
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%
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%\subsection{API Periodic Integral Routines}
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%intp\_* routines include only the specific translations of centers
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%required currently by the periodic DFT code.
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%
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%intp\_txyz
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%
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