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Results for “Graphically Contracted Function”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Graphically Contracted Function Construction with the Recursive Pairwise Merge Algorithm

A new implementation of a recursive pairwise merge algorithm to construct a GCF from a list of CSF expansion coefficients is presented. The essential new feature is the preallocation of some work arrays used within the intermediate steps of the merge procedure. This results in roughly an order of magnitude improvement in overall efficiency and also approximately eliminates a factor of n, the molecular orbital dimension, from the original implementation. Initial application of this merge procedure to a series of H m molecules shows that the GCF wave functions can be represented well both with delocalized canonical Hartree-Fock orbitals and with localized molecular orbitals. Finally, for a given wave function complexity, as measured by the average facet count, $\bar{\text {f}}$, the delocalized Hartree-Fock orbitals show smaller errors for small $\bar{\text {f}}$ values, while the localized orbitals show smaller errors for larger $\bar{\text {f}}$ values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

LibERI—A portable and performant multi-GPU accelerated library for electron repulsion integrals via OpenMP offloading and standard language parallelism

A portable and performant graphics processing unit (GPU)-accelerated library for electron repulsion integral (ERI) evaluation, named LibERI, has been developed and implemented via directive-based (e.g., OpenMP and OpenACC) and standard language parallelism (e.g., Fortran DO CONCURRENT). Offloaded ERIs consist of integrals over low and high contraction s, p, and d functions using the rotated-axis and Rys quadrature methods. GPU codes are factorized based on previous developments with two layers of integral screening and quartet presorting. In this work, the density screening is moved to the GPU to enhance the computational efficacy for large molecular systems. Here, the L-shells in the Pople basis set are also separated into pure S and P shells to increase the ERI homogeneity and reduce atomic operations and the memory footprint. LibERI is compatible with any quantum chemistry drivers supporting the MolSSI Driver Interface. Benchmark calculations of LibERI interfaced with the GAMESS software package were carried out on various GPU architectures and molecular systems. The results show that the LibERI performance is comparable to other state-of-the-art GPU-accelerated codes (e.g., TeraChem and GMSHPC) and, in some cases, outperforms conventionally developed ERI CUDA kernels (e.g., QUICK) while fully maintaining portability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Generic POCC architecture: Revised recommended refinements and object-oriented interfaces

This document is a sequel to the report entitled Generic POCC Architectures, dated April 5, 1989, prepared by CTA under Contract NAS5-31500, Task 28-11600. That document presented a generic architecture based upon current technology, and a series of three refinements based on object-oriented analysis principles and expectations for POCC evolution. The current document revisits the object-oriented analysis of POCC's. We have reassessed the functional groupings that best adhere to object-oriented principles and have revised the recommended architecture accordingly. We present an updated view of the recommended generic POCC architecture using the same graphical models as the previous document: entity-relationship diagrams, dataflow diagrams, and composition graphs. In addition, we present another view in the form of entity-interface diagrams (EID's). EID's may be viewed as a precursor to object diagrams which are the basic construct of the general object-oriented design (GOOD) methodology. The entity-interface diagrams, together with their textual annotations, constitute our specification of object-oriented interfaces in the generic architecture.

Source record↗
NASA NTRS1993

Software to model AXAF image quality

This draft final report describes the work performed under this delivery order from May 1992 through June 1993. The purpose of this contract was to enhance and develop an integrated optical performance modeling software for complex x-ray optical systems such as AXAF. The GRAZTRACE program developed by the MSFC Optical Systems Branch for modeling VETA-I was used as the starting baseline program. The original program was a large single file program and, therefore, could not be modified very efficiently. The original source code has been reorganized, and a 'Make Utility' has been written to update the original program. The new version of the source code consists of 36 small source files to make it easier for the code developer to manage and modify the program. A user library has also been built and a 'Makelib' utility has been furnished to update the library. With the user library, the users can easily access the GRAZTRACE source files and build a custom library. A user manual for the new version of GRAZTRACE has been compiled. The plotting capability for the 3-D point spread functions and contour plots has been provided in the GRAZTRACE using the graphics package DISPLAY. The Graphics emulator over the network has been set up for programming the graphics routine. The point spread function and the contour plot routines have also been modified to display the plot centroid, and to allow the user to specify the plot range, and the viewing angle options. A Command Mode version of GRAZTRACE has also been developed. More than 60 commands have been implemented in a Code-V like format. The functions covered in this version include data manipulation, performance evaluation, and inquiry and setting of internal parameters. The user manual for these commands has been formatted as in Code-V, showing the command syntax, synopsis, and options. An interactive on-line help system for the command mode has also been accomplished to allow the user to find valid commands, command syntax, and command function. A translation program has been written to convert FEA output from structural analysis to GRAZTRACE surface deformation file (.dfm file). The program can accept standard output files and list files from COSMOS/M and NASTRAN finite analysis programs. Some interactive options are also provided, such as Cartesian or cylindrical coordinate transformation, coordinate shift and scale, and axial length change. A computerized database for technical documents relating to the AXAF project has been established. Over 5000 technical documents have been entered into the master database. A user can now rapidly retrieve the desired documents relating to the AXAF project. The summary of the work performed under this contract is shown.

Ahmad, Anees↗
NASA NTRS1981

Design and verification of a multiple fault tolerant control system for STS applications using computer simulation

General Dynamics/Convair is under NASA contract to integrate the Centaur upper stage into the space transportation system for future planetary missions. This requires that control of all safety critical functions be two-failure tolerant. The control system developed consists of five asynchronous computers, each contributing at their outputs to a 3-out-of-5 voting plane. Subsystem control is based on an end function redundancy management scheme. Analysis of multiple component failures and worst-case time-phase asynchrony among the computers is performed by a real-time computer simulation. The simulation emulates the hardware and subsystem interfaces, wire by wire, providing assessibility to any component for the insertion of preprogrammed failures. Observability is provided via a graphics system and diagnostic software. The simulation provides an engineering tool where the integrity of control system hardware and imbedded software can be demonstrated.

Szatkowski, G. P.↗
NASA NTRS1981

Real-time computer simulation/emulation for verification of multi-fault-tolerant control of Centaur-in-Shuttle

NASA has contracted with General Dynamics to design and develop an advanced Centaur liquid upper stage for support of the Galileo and Solar Polar interplanetary missions in 1985-86. The control of the Centaur while it resides in the Shuttle cargo bay must meet the STS safety requirements to be dual failure tolerant in all mission critical functions. The demonstration of the integrity of this control system in the event of multiple component failures and worst-case time-phase asynchroniety among the system's computers is performed by a real-time computer simulation. The simulation emulates the control hardware, subsystem interfaces, and imbedded software processes, wire-by-wire, to provide accessibility for fault insertion. Observability is provided via graphics and diagnostic software. Verification is the product of Monte Carlo simulation analysis.

Szatkowski, G. P.↗
NASA NTRS1997

Further Developments of BEM for Micro and Macromechanical Analyses of Composites: Boundary Element Software Technology-Composite User's Manual

BEST-CMS (Boundary Element Solution Technology - Composite Modeling System) is an advanced engineering system for the micro-analysis of fiber composite structures. BEST-CMS is based upon the boundary element program BEST3D which was developed for NASA by Pratt and Whitney Aircraft and the State University of New York at Buffalo under contract NAS3-23697. BEST-CMS presently has the capabilities for elastostatic analysis, steady-state and transient heat transfer analysis, steady-state and transient concurrent thermoelastic analysis and elastoplastic and creep analysis. The fibers are assumed to be perfectly bonded to the composite matrix, or in the case of static or steady-state analysis, the fibers may be assumed to have spring connections, thermal resistance, and/or frictional sliding between the fibers and the composite matrix. The primary objective of this User's Manual is to provide an overview of all BEST-CMS capabilities, along with detailed descriptions of the input data requirements. A brief review of the theoretical background is presented for each analysis category. Then, Chapter 3 discusses the key aspects of the numerical implementation, while Chapter 4 provides a tutorial for the beginning BEST-CMS user. The heart of the manual, however, is in Chapter 5, where a complete description of all data input items is provided. Within this chapter, the individual entries are grouped on a functional basis for a more coherent presentation. Chapter 6 includes sample problems and should be of considerable assistance to the novice. Chapter 7 includes capsules of a number of fiber-composite analysis problems that have been solved using BEST-CMS. This chapter is primarily descriptive in nature and is intended merely to illustrate the level of analysis that is possible within the present BEST-CMS system. Chapter 8 contains a detailed description of the BEST-CMS Neutral File which is helpful in writing an interface between BEST- CMS and any graphic post-processor program. Finally, all pertinent references are listed in Chapter 9.

Banerjee, P. K.↗
NASA NTRS1993

Development of BEM for ceramic composites

BEST-CMS (boundary element solution technology - composite modeling system) is an advanced engineering system for the micro-analysis of fiber composite structures. BEST-CMS is based upon the boundary element program BEST3D which was developed for NASA by Pratt and Whitney Aircraft and the State University of New York at Buffalo under contract NAS3-23697. BEST-CMS presently has the capabilities for elastostatic analysis, steady-state and transient heat transfer analysis, steady-state and transient concurrent thermoelastic analysis, and elastoplastic and creep analysis. The fibers are assumed to be perfectly bonded to the composite matrix, or in the case of static or steady-state analysis, the fibers may be assumed to have spring connections, thermal resistance, and/or frictional sliding between the fibers and the composite matrix. The primary objective of this user's manual is to provide an overview of all BEST-CMS capabilities, along with detailed descriptions of the input data requirements. In the next chapter, a brief review of the theoretical background is presented for each analysis category. Then, chapter three discusses the key aspects of the numerical implementation, while chapter four provides a tutorial for the beginning BEST-CMS user. The heart of the manual, however, is in chapter five, where a complete description of all data input items is provided. Within this chapter, the individual entries are grouped on a functional basis for a more coherent presentation. Chapter six includes sample problems and should be of considerable assistance to the novice. Chapter seven includes capsules of a number of fiber-composite analysis problems that have been solved using BEST-CMS. This chapter is primarily descriptive in nature and is intended merely to illustrate the level of analysis that is possible within the present BEST-CMS system. Chapter eight contains a detail description of the BEST-CMS Neutral File which is helpful in writing an interface between BEST-CMS and any graphic post-processor program. Finally, all pertinent references are listed in chapter nine.

Henry, D. P.↗