From owner-nwchem-users@emsl.pnl.gov Fri Aug 25 12:23:06 2006 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.7/8.13.7) with ESMTP id k7PJN56G007974 for ; Fri, 25 Aug 2006 12:23:06 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.7/8.13.7/Submit) id k7PJN5hR007973 for nwchem-users-outgoing-0915; Fri, 25 Aug 2006 12:23:05 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: i="4.08,169,1154934000"; d="scan'208"; a="4023261:sNHT34398504" X-MimeOLE: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Subject: RE: [NWCHEM] Coulomb Energy Evaluation in the NWChem code Date: Fri, 25 Aug 2006 12:23:02 -0700 Message-ID: <1692FA5FE0EBFD40B2B4097DAFEA887C4D637B@EMAIL02.pnl.gov> In-Reply-To: X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] Coulomb Energy Evaluation in the NWChem code Thread-Index: AcbIeIUwzOGDFODqSF+olHDKFvNGxwAAlpsw From: "DeJong, Wibe A" To: "Yu Zhang" , X-OriginalArrivalTime: 25 Aug 2006 19:23:03.0156 (UTC) FILETIME=[E266D340:01C6C87B] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id k7PJN4Lt007970 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear Yu Zhang, Not really. If you check carefully you will see that no coulomb is calculated in dft_getvc.F for regular Coulomb interaction. It's different when fitting basis sets are used. Thanks, Bert de Jong, Ph.D. Senior Research Scientist Technical Group Lead MSCF High Performance Software Development Environmental Molecular Science Laboratory Pacific Northwest National Laboratory P.O. Box 999, Mail Stop K8-91 Richland, WA 99352 Phone: (509) 376-5290 Email: bert.dejong@pnl.gov Fax: (509) 376-0420 Room: EMSL 1371 Web: http://mscf.emsl.pnl.gov -----Original Message----- From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Yu Zhang Sent: Friday, August 25, 2006 11:50 AM To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] Coulomb Energy Evaluation in the NWChem code hi, all, I'm a new user of NWChem. When I was trying to understand the dft codes of NWChem, I found the Coulomb Energy was evaluated twice in the subroutine dft_fockbld.F (once it calls the subroutine dft_getvc,and the other time it calls the subroutine xc_getv). I don't undertand why it should be so. The purpose of xc_getv.F is to find the XC energy and potential, right? why does it calculate the Coulomb energy again? I know this question might be naive but if someone knows the reason, please help me. Thank you for reading. Best regards Yu Zhang