The patent badge is an abbreviated version of the USPTO patent document. The patent badge does contain a link to the full patent document.
The patent badge is an abbreviated version of the USPTO patent document. The patent badge covers the following: Patent number, Date patent was issued, Date patent was filed, Title of the patent, Applicant, Inventor, Assignee, Attorney firm, Primary examiner, Assistant examiner, CPCs, and Abstract. The patent badge does contain a link to the full patent document (in Adobe Acrobat format, aka pdf). To download or print any patent click here.
Patent No.:
Date of Patent:
Sep. 28, 2004
Filed:
Apr. 07, 2000
So Yamada, Nakai-machi, JP;
Shinjiro Inabata, Nakai-machi, JP;
Nobuaki Miyakawa, Nakai-machi, JP;
Hajime Takashima, Ohmiya, JP;
Kunihiro Kitamura, Ohmiya, JP;
Shigeru Obara, Kushiro, JP;
Other;
Abstract
Matrix element calculation carried out efficiently without the overhead of communication between a host computer and processor elements even in parallel calculation utilizing a low-cost communication device and multiple processor elements having memories of a small capacity. In a method for calculating molecular orbitals, for example, all elements F(I, J) of a Fock matrix are calculated where an outermost loop is a loop associated with combinations (RT) of contracted shell R and contracted shell T which satisfy relationships R≦Nshell and T≦R. A second loop is a loop associated with contracted shell S, and a third loop is a loop associated with contracted shell U. Alternatively, the second loop is a loop associated with the contracted shell U, and the third loop is a loop associated with the contracted shell S. The value of S ranges from 1 to R, and the value of U ranges from 1 to R. Calculation of predetermined electron repulsion integrals and calculation of a predetermined part of Fock matrix elements utilizing the result of the calculation is carried out inside the third loop.