From noreply ＠ sourceforge.jp Thu Aug 1 01:25:35 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 01 Aug 2013 01:25:35 +0900 Subject: [Molds-dev] [molds] #31221: excited states force of ZINDO/S Message-ID: <1375287935.908743.17233.nullmailer@sourceforge.jp> #31221: excited states force of ZINDO/S Open Date: 2013-04-25 09:47 Last Update: 2013-08-01 01:25 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31221 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31221 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-01 01:25 Update by: mikiya_fujii * 状況 Update from 完了 to オープン. * 解決法 Update from 修正済み to なし. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: ver0.3.0 Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: excited states force of ZINDO/S -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31221 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31221 From noreply ＠ sourceforge.jp Thu Aug 1 01:28:03 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 01 Aug 2013 01:28:03 +0900 Subject: [Molds-dev] [molds] #31221: excited states force of ZINDO/S Message-ID: <1375288083.591999.29637.nullmailer@sourceforge.jp> #31221: excited states force of ZINDO/S Open Date: 2013-04-25 09:47 Last Update: 2013-08-01 01:28 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31221 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31221 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-01 01:28 Update by: mikiya_fujii * Ticket Close date set to 2013-08-01 01:28 * 解決法 Update from なし to 修正済み. * 状況 Update from オープン to 完了. Comment: Zindo/S is added to enable theoris of excited RPMD. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: 機能リクエスト Status: 完了 Priority: 5 - 中 MileStone: ver0.3.0 Component: (未割り当て) Severity: 5 - 中 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: excited states force of ZINDO/S -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31221 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31221 From noreply ＠ sourceforge.jp Thu Aug 8 09:50:00 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 08 Aug 2013 09:50:00 +0900 Subject: [Molds-dev] [molds] #31850: Replace pow(10,*) with 10e* Message-ID: <1375923000.109199.17120.nullmailer@sourceforge.jp> #31850: Replace pow(10,*) with 10e* Open Date: 2013-08-08 09:49 Last Update: 2013-08-08 09:49 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31850 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31850 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-08 09:49 Update by: mikiya_fujii * New Ticket "Replace pow(10,*) with 10e*" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 4 MileStone: ver0.3.0 Component: (未割り当て) Severity: 4 Resolution: なし --------------------------------------------------------------------- Ticket details: Replace pow(10,*) with 10e* as a speed tuning. But this is not a critical hotspot. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31850 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31850 From noreply ＠ sourceforge.jp Thu Aug 8 09:53:17 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 08 Aug 2013 09:53:17 +0900 Subject: [Molds-dev] [molds] #31851: MPI-parallelization of the HF Message-ID: <1375923197.872125.6686.nullmailer@sourceforge.jp> #31851: MPI-parallelization of the HF Open Date: 2013-08-08 09:53 Last Update: 2013-08-08 09:53 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31851 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31851 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-08 09:53 Update by: mikiya_fujii * New Ticket "MPI-parallelization of the HF" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: 機能リクエスト Status: オープン Priority: 6 MileStone: ver0.3.0 Component: (未割り当て) Severity: 6 Resolution: なし --------------------------------------------------------------------- Ticket details: MPI-parallelization of the HF is needed because constructing the Fock matrix is one of hotspots in the ground state MD (maybe for opt also). -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31851 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31851 From noreply ＠ sourceforge.jp Thu Aug 8 14:05:18 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 08 Aug 2013 14:05:18 +0900 Subject: [Molds-dev] [molds] #31850: Reractoring use of pow Message-ID: <1375938318.890360.2399.nullmailer@sourceforge.jp> #31850: Reractoring use of pow Open Date: 2013-08-08 09:49 Last Update: 2013-08-08 14:05 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31850 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31850 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-08 14:05 Update by: mikiya_fujii * Details Updated * Summary Updated --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: (未割り当て) Type: 機能リクエスト Status: オープン Priority: 4 MileStone: ver0.3.0 Component: (未割り当て) Severity: 4 Resolution: なし --------------------------------------------------------------------- Ticket details: Replacement pow(10,*) with 10e*.[[BR]] Replacement pow(n,2) with n*n.[[BR]] etc. Although these are not critical hotspots. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31850 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31850 From noreply ＠ sourceforge.jp Thu Aug 8 14:30:43 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 08 Aug 2013 14:30:43 +0900 Subject: [Molds-dev] [molds] #31851: MPI-parallelization of the HF Message-ID: <1375939843.747705.4594.nullmailer@sourceforge.jp> #31851: MPI-parallelization of the HF Open Date: 2013-08-08 09:53 Last Update: 2013-08-08 14:30 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31851 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31851 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-08 14:30 Update by: mikiya_fujii * Ticket Close date set to 2013-08-08 14:30 * 状況 Update from オープン to 完了. * 解決法 Update from なし to 修正済み. Comment: fixed at r1462 --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: 機能リクエスト Status: 完了 Priority: 6 MileStone: ver0.3.0 Component: (未割り当て) Severity: 6 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: MPI-parallelization of the HF is needed because constructing the Fock matrix is one of hotspots in the ground state MD (maybe for opt also). -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31851 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31851 From noreply ＠ sourceforge.jp Thu Aug 8 15:26:22 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 08 Aug 2013 15:26:22 +0900 Subject: [Molds-dev] [molds] #31854: GEDIIS optimizer Message-ID: <1375943182.566807.9316.nullmailer@sourceforge.jp> #31854: GEDIIS optimizer Open Date: 2013-08-08 15:26 Last Update: 2013-08-08 15:26 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31854 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31854 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-08 15:26 Update by: ktns * New Ticket "GEDIIS optimizer" created --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: オープン Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: Implement an Optimizer class using GEDIIS algorithm. http://pubs.acs.org/doi/pdf/10.1021/ct050275a -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31854 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31854 From noreply ＠ sourceforge.jp Thu Aug 8 15:45:10 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 08 Aug 2013 15:45:10 +0900 Subject: [Molds-dev] [molds] #31854: GEDIIS optimizer Message-ID: <1375944310.853955.27853.nullmailer@sourceforge.jp> #31854: GEDIIS optimizer Open Date: 2013-08-08 15:26 Last Update: 2013-08-08 15:45 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31854 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31854 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-08 15:45 Update by: ktns * Details Updated --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: オープン Priority: 3 MileStone: (未割り当て) Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: Implement an Optimizer class using GEDIIS algorithm. http://pubs.acs.org/doi/abs/10.1021/ct050275a -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31854 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31854 From noreply ＠ sourceforge.jp Thu Aug 8 15:45:31 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 08 Aug 2013 15:45:31 +0900 Subject: [Molds-dev] [molds] #31851: MPI-parallelization of the HF Message-ID: <1375944331.307252.27884.nullmailer@sourceforge.jp> #31851: MPI-parallelization of the HF Open Date: 2013-08-08 09:53 Last Update: 2013-08-08 15:45 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31851 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31851 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-08 15:45 Update by: mikiya_fujii * 状況 Update from 完了 to オープン. * 解決法 Update from 修正済み to なし. Comment: reopen to optimize more. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: 機能リクエスト Status: オープン Priority: 6 MileStone: ver0.3.0 Component: (未割り当て) Severity: 6 Resolution: なし --------------------------------------------------------------------- Ticket details: MPI-parallelization of the HF is needed because constructing the Fock matrix is one of hotspots in the ground state MD (maybe for opt also). -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31851 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31851 From noreply ＠ sourceforge.jp Thu Aug 8 15:47:34 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 08 Aug 2013 15:47:34 +0900 Subject: [Molds-dev] [molds] #31851: MPI-parallelization of the HF Message-ID: <1375944454.655138.29040.nullmailer@sourceforge.jp> #31851: MPI-parallelization of the HF Open Date: 2013-08-08 09:53 Last Update: 2013-08-08 15:47 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31851 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31851 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-08 15:47 Update by: mikiya_fujii * Ticket Close date set to 2013-08-08 15:47 * 解決法 Update from なし to 修正済み. * 状況 Update from オープン to 完了. Comment: fixed at r1463 --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: 機能リクエスト Status: 完了 Priority: 6 MileStone: ver0.3.0 Component: (未割り当て) Severity: 6 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: MPI-parallelization of the HF is needed because constructing the Fock matrix is one of hotspots in the ground state MD (maybe for opt also). -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31851 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31851 From noreply ＠ sourceforge.jp Thu Aug 8 19:14:30 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 08 Aug 2013 19:14:30 +0900 Subject: [Molds-dev] [molds] #31856: Refactor BFGS optimizer class Message-ID: <1375956870.015925.10699.nullmailer@sourceforge.jp> #31856: Refactor BFGS optimizer class Open Date: 2013-08-08 19:14 Last Update: 2013-08-08 19:14 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31856 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31856 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-08 19:14 Update by: ktns * New Ticket "Refactor BFGS optimizer class" created --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: (未割り当て) Type: バグ Status: オープン Priority: 4 MileStone: (未割り当て) Component: (未割り当て) Severity: 4 Resolution: なし --------------------------------------------------------------------- Ticket details: Refactor BFGS optimizer class to make the implementation of derived classes easier. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31856 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31856 From noreply ＠ sourceforge.jp Tue Aug 20 18:47:20 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 20 Aug 2013 18:47:20 +0900 Subject: [Molds-dev] [molds] #31850: Reractoring use of pow Message-ID: <1376992040.480211.28886.nullmailer@sourceforge.jp> #31850: Reractoring use of pow Open Date: 2013-08-08 09:49 Last Update: 2013-08-20 18:47 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31850 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31850 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-20 18:47 Update by: mikiya_fujii * 担当者 Update from (未割り当て) to mikiya_fujii. --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: 機能リクエスト Status: オープン Priority: 4 MileStone: ver0.3.0 Component: (未割り当て) Severity: 4 Resolution: なし --------------------------------------------------------------------- Ticket details: Replacement pow(10,*) with 10e*.[[BR]] Replacement pow(n,2) with n*n.[[BR]] etc. Although these are not critical hotspots. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31850 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31850 From noreply ＠ sourceforge.jp Sat Aug 24 01:22:38 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 24 Aug 2013 01:22:38 +0900 Subject: [Molds-dev] [molds] #31916: diagonalize to diagonalze HF matrix Message-ID: <1377274958.098541.16817.nullmailer@sourceforge.jp> #31916: diagonalize to diagonalze HF matrix Open Date: 2013-08-24 01:22 Last Update: 2013-08-24 01:22 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31916 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31916 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-24 01:22 Update by: mikiya_fujii * New Ticket "diagonalize to diagonalze HF matrix" created --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: ver0.3.0 Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Scalapck to diagonalize HF matrix -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31916 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31916 From noreply ＠ sourceforge.jp Sat Aug 24 01:55:07 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 24 Aug 2013 01:55:07 +0900 Subject: [Molds-dev] [molds] #31916: Scalapck to diagonalize HF matrix Message-ID: <1377276907.232785.2597.nullmailer@sourceforge.jp> #31916: Scalapck to diagonalize HF matrix Open Date: 2013-08-24 01:22 Last Update: 2013-08-24 01:55 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31916 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31916 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-24 01:55 Update by: mikiya_fujii * Summary Updated --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: 機能リクエスト Status: オープン Priority: 5 - 中 MileStone: ver0.3.0 Component: (未割り当て) Severity: 5 - 中 Resolution: なし --------------------------------------------------------------------- Ticket details: Scalapck to diagonalize HF matrix -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31916 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31916 From noreply ＠ sourceforge.jp Sat Aug 24 10:45:09 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 24 Aug 2013 10:45:09 +0900 Subject: [Molds-dev] [molds] #31919: Refactor Cndo2::DoDIIS using BLAS Message-ID: <1377308709.348107.10356.nullmailer@sourceforge.jp> #31919: Refactor Cndo2::DoDIIS using BLAS Open Date: 2013-08-24 10:45 Last Update: 2013-08-24 10:45 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31919 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31919 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-24 10:45 Update by: ktns * New Ticket "Refactor Cndo2::DoDIIS using BLAS" created --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: オープン Priority: 3 MileStone: ver0.3.0 Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: Refactor Cndo2::DoDIIS using Blas. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31919 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31919 From noreply ＠ sourceforge.jp Sat Aug 24 10:46:40 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 24 Aug 2013 10:46:40 +0900 Subject: [Molds-dev] [molds] #31919: Refactor Cndo2::DoDIIS using BLAS Message-ID: <1377308800.518426.4093.nullmailer@sourceforge.jp> #31919: Refactor Cndo2::DoDIIS using BLAS Open Date: 2013-08-24 10:45 Last Update: 2013-08-24 10:46 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31919 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31919 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-24 10:46 Update by: ktns * Ticket Close date set to 2013-08-24 10:46 * 状況 Update from オープン to 完了. * 解決法 Update from なし to 修正済み. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: 完了 Priority: 3 MileStone: ver0.3.0 Component: (未割り当て) Severity: 3 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Refactor Cndo2::DoDIIS using Blas. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31919 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31919 From noreply ＠ sourceforge.jp Sat Aug 24 10:51:32 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Sat, 24 Aug 2013 10:51:32 +0900 Subject: [Molds-dev] [molds] #31854: GEDIIS optimizer Message-ID: <1377309092.355290.13869.nullmailer@sourceforge.jp> #31854: GEDIIS optimizer Open Date: 2013-08-08 15:26 Last Update: 2013-08-24 10:51 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31854 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31854 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-24 10:51 Update by: ktns * マイルストーン Update from (未割り当て) to ver0.3.0. * Ticket Close date set to 2013-08-24 10:51 * 状況 Update from オープン to 完了. * 解決法 Update from なし to 修正済み. Comment: Implemented by r1483 - r1494 --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: 完了 Priority: 3 MileStone: ver0.3.0 Component: (未割り当て) Severity: 3 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Implement an Optimizer class using GEDIIS algorithm. http://pubs.acs.org/doi/abs/10.1021/ct050275a -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31854 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31854 From noreply ＠ sourceforge.jp Tue Aug 27 17:57:50 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 27 Aug 2013 17:57:50 +0900 Subject: [Molds-dev] [molds] #31919: Refactor Cndo2::DoDIIS using BLAS Message-ID: <1377593870.036117.2768.nullmailer@sourceforge.jp> #31919: Refactor Cndo2::DoDIIS using BLAS Open Date: 2013-08-24 10:45 Last Update: 2013-08-27 17:57 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31919 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31919 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-27 17:57 Update by: mikiya_fujii * 状況 Update from 完了 to オープン. * 解決法 Update from 修正済み to なし. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: オープン Priority: 3 MileStone: ver0.3.0 Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: Refactor Cndo2::DoDIIS using Blas. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31919 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31919 From noreply ＠ sourceforge.jp Tue Aug 27 17:58:35 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 27 Aug 2013 17:58:35 +0900 Subject: [Molds-dev] [molds] #31919: Refactor Cndo2::DoDIIS using BLAS Message-ID: <1377593915.548505.3805.nullmailer@sourceforge.jp> #31919: Refactor Cndo2::DoDIIS using BLAS Open Date: 2013-08-24 10:45 Last Update: 2013-08-27 17:58 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31919 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31919 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-27 17:58 Update by: mikiya_fujii Comment: "omp" is missing in pragma for opneMP in line 846 and 858 --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: ktns Type: パッチ Status: オープン Priority: 3 MileStone: ver0.3.0 Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: Refactor Cndo2::DoDIIS using Blas. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31919 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31919 From noreply ＠ sourceforge.jp Tue Aug 27 17:58:49 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 27 Aug 2013 17:58:49 +0900 Subject: [Molds-dev] [molds] #31919: Refactor Cndo2::DoDIIS using BLAS Message-ID: <1377593929.677136.3829.nullmailer@sourceforge.jp> #31919: Refactor Cndo2::DoDIIS using BLAS Open Date: 2013-08-24 10:45 Last Update: 2013-08-27 17:58 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31919 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31919 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-27 17:58 Update by: mikiya_fujii * 担当者 Update from ktns to mikiya_fujii. --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: mikiya_fujii Type: パッチ Status: オープン Priority: 3 MileStone: ver0.3.0 Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: Refactor Cndo2::DoDIIS using Blas. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31919 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31919 From noreply ＠ sourceforge.jp Tue Aug 27 17:59:33 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 27 Aug 2013 17:59:33 +0900 Subject: [Molds-dev] [molds] #31919: Refactor Cndo2::DoDIIS using BLAS Message-ID: <1377593973.424306.3923.nullmailer@sourceforge.jp> #31919: Refactor Cndo2::DoDIIS using BLAS Open Date: 2013-08-24 10:45 Last Update: 2013-08-27 17:59 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31919 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31919 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-27 17:59 Update by: mikiya_fujii * Ticket Close date set to 2013-08-27 17:59 * 解決法 Update from なし to 修正済み. * 状況 Update from オープン to 完了. Comment: fixed at r1510 --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: mikiya_fujii Type: パッチ Status: 完了 Priority: 3 MileStone: ver0.3.0 Component: (未割り当て) Severity: 3 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Refactor Cndo2::DoDIIS using Blas. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31919 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31919 From noreply ＠ sourceforge.jp Tue Aug 27 18:30:24 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 27 Aug 2013 18:30:24 +0900 Subject: [Molds-dev] [molds] #31919: Refactor Cndo2::DoDIIS using BLAS Message-ID: <1377595824.721458.27492.nullmailer@sourceforge.jp> #31919: Refactor Cndo2::DoDIIS using BLAS Open Date: 2013-08-24 10:45 Last Update: 2013-08-27 18:30 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31919 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31919 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-27 18:30 Update by: mikiya_fujii * 状況 Update from 完了 to オープン. * 解決法 Update from 修正済み to なし. Comment: In r1510, Cndo2::DoDIIS is not thread-safe --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: mikiya_fujii Type: パッチ Status: オープン Priority: 3 MileStone: ver0.3.0 Component: (未割り当て) Severity: 3 Resolution: なし --------------------------------------------------------------------- Ticket details: Refactor Cndo2::DoDIIS using Blas. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31919 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31919 From noreply ＠ sourceforge.jp Tue Aug 27 18:40:09 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Tue, 27 Aug 2013 18:40:09 +0900 Subject: [Molds-dev] [molds] #31919: Refactor Cndo2::DoDIIS using BLAS Message-ID: <1377596409.445690.766.nullmailer@sourceforge.jp> #31919: Refactor Cndo2::DoDIIS using BLAS Open Date: 2013-08-24 10:45 Last Update: 2013-08-27 18:40 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31919 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31919 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-27 18:40 Update by: mikiya_fujii * Ticket Close date set to 2013-08-27 18:40 * 解決法 Update from なし to 修正済み. * 状況 Update from オープン to 完了. Comment: bug related to thread-safe is fixed at r1511 --------------------------------------------------------------------- Ticket Status: Reporter: ktns Owner: mikiya_fujii Type: パッチ Status: 完了 Priority: 3 MileStone: ver0.3.0 Component: (未割り当て) Severity: 3 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: Refactor Cndo2::DoDIIS using Blas. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=31919 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=31919 From noreply ＠ sourceforge.jp Thu Aug 29 16:35:50 2013 From: noreply ＠ sourceforge.jp (SourceForge Ticket System) Date: Thu, 29 Aug 2013 16:35:50 +0900 Subject: [Molds-dev] [molds] #30621: Inline expand for small methods Message-ID: <1377761750.171807.22807.nullmailer@sourceforge.jp> #30621: Inline expand for small methods Open Date: 2013-01-29 14:26 Last Update: 2013-08-29 16:35 URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=30621 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=30621 --------------------------------------------------------------------- Last Changes/Comment for this Ticket: 2013-08-29 16:35 Update by: mikiya_fujii Comment: re-fixed at r1514 --------------------------------------------------------------------- Ticket Status: Reporter: mikiya_fujii Owner: mikiya_fujii Type: パッチ Status: 完了 Priority: 5 - 中 MileStone: ver0.3.0 Component: (未割り当て) Severity: 5 - 中 Resolution: 修正済み --------------------------------------------------------------------- Ticket details: The following coding-rule is applied:[[BR]] * Methods which are written within a lines and called repeatedly should be inline-expanded explicitly. * Methods which are written with two more lines and called repeatedly can be explicitly inline-expanded for efficiency. -- This is Ticket on Project MolDS. MolDS Project hosted on SourceForge.JP. Project URL: http://sourceforge.jp/projects/molds SourceForge.JP: http://sourceforge.jp URL for this Ticket: http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=30621 RSS feed for this Ticket: http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=30621