| Revision | 4de5780c6b35fa4962b3321b118df0013d8e1367 (tree) |
|---|---|
| Time | 2013-12-20 17:10:44 |
| Author | Mikiya Fujii <mikiya.fujii@gmai...> |
| Commiter | Mikiya Fujii |
release_notes is added. #32640
git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1582 1136aad2-a195-0410-b898-f5ea1d11b9d8
doc/release_notes.txt (diff)| @@ -0,0 +1,82 @@ | ||
| 1 | +//************************************************************************// | |
| 2 | +// Copyright (C) 2011-2013 Mikiya Fujii // | |
| 3 | +// // | |
| 4 | +// This file is part of MolDS. // | |
| 5 | +// // | |
| 6 | +// MolDS is free software: you can redistribute it and/or modify // | |
| 7 | +// it under the terms of the GNU General Public License as published by // | |
| 8 | +// the Free Software Foundation, either version 3 of the License, or // | |
| 9 | +// (at your option) any later version. // | |
| 10 | +// // | |
| 11 | +// MolDS is distributed in the hope that it will be useful, // | |
| 12 | +// but WITHOUT ANY WARRANTY; without even the implied warranty of // | |
| 13 | +// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the // | |
| 14 | +// GNU General Public License for more details. // | |
| 15 | +// // | |
| 16 | +// You should have received a copy of the GNU General Public License // | |
| 17 | +// along with MolDS. If not, see <http://www.gnu.org/licenses/>. // | |
| 18 | +//************************************************************************// | |
| 19 | + | |
| 20 | +************************************************************************** | |
| 21 | + Version 0.3.0 2013/Dec/20 | |
| 22 | +************************************************************************** | |
| 23 | + - MPI parallelization with OpneMPI or IntelMPI | |
| 24 | + Thus, MolDS is hybrid(openMP/MPI) parallelized. | |
| 25 | + (Unfortunately, some modules are not tuned well) | |
| 26 | + - Many tunings which improves speed. | |
| 27 | + - ZINDO/S paremeters for sulpher are changed to identical ones with ORCA2.8 | |
| 28 | + - Mulliken population in excited states | |
| 29 | + - Unpaired electron population | |
| 30 | + - Geometry optimization (GEDIIS) | |
| 31 | + - Using CBLAS and LAPACKE | |
| 32 | + - Showing backtrace for errors | |
| 33 | + - Binary name is changed to "molds" from "MolDS.out" | |
| 34 | + - Release notes (This document) | |
| 35 | + - Bug fix and etc. | |
| 36 | + | |
| 37 | + | |
| 38 | +************************************************************************** | |
| 39 | + Version 0.2.0 2012/Nov/30 | |
| 40 | +************************************************************************** | |
| 41 | + - Semiempirical Methods (HF and CIS): | |
| 42 | + AM1-D | H, C, N, O, and S | |
| 43 | + PM3-D | H, C, N, O, and S | |
| 44 | + - Van der Waals corrections | |
| 45 | + - Dipole moments | |
| 46 | + - Transition dipole moments | |
| 47 | + - Geometry optimization (conjugate gradient, steepest descent, and BFGS.) | |
| 48 | + - Frequencies(analytical second derivatives) | |
| 49 | + - Drawing hole or electron population in excited states | |
| 50 | + - Exciton energies | |
| 51 | + - Canonical MC | |
| 52 | + - Adiabatic RPMD | |
| 53 | + - Suport for GCC and INTEL compiler | |
| 54 | + - Memory(heap) limitation | |
| 55 | + - Rotation of a molecule | |
| 56 | + - Translation of a molecule | |
| 57 | + - Principal axes of a molecule | |
| 58 | + - Using BLAS | |
| 59 | + - Print level control (but, only developers can use it) | |
| 60 | + - Bug fix and etc... | |
| 61 | + | |
| 62 | + | |
| 63 | +************************************************************************** | |
| 64 | + Version 0.1.0 2011/Dec/31 | |
| 65 | +************************************************************************** | |
| 66 | + - Semiempirical Methods (HF and CIS) | |
| 67 | + CIS is not implemented for CNDO2 and INDO | |
| 68 | + CNDO2 | H, Li, C, N, O, and S | |
| 69 | + INDO | H, Li, C, N, and O | |
| 70 | + ZINDO/S | H, C, N, O, and S | |
| 71 | + MNDO | H, C, N, O, and S | |
| 72 | + AM1 | H, C, N, O, and S | |
| 73 | + PM3 | H, C, N, O, and S | |
| 74 | + PM3/PDDG | H, C, N, O, and S | |
| 75 | + - Drowing Molecular Orbital | |
| 76 | + - Molecular dynamics simulations | |
| 77 | + - Using LAPACK | |
| 78 | + - Suport for INTEL compiler | |
| 79 | + - Bug fix and etc. | |
| 80 | + | |
| 81 | + | |
| 82 | + |
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