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//************************************************************************//
// Copyright (C) 2011-2013 Mikiya Fujii //
// //
// This file is part of MolDS. //
// //
// MolDS is free software: you can redistribute it and/or modify //
// it under the terms of the GNU General Public License as published by //
// the Free Software Foundation, either version 3 of the License, or //
// (at your option) any later version. //
// //
// MolDS is distributed in the hope that it will be useful, //
// but WITHOUT ANY WARRANTY; without even the implied warranty of //
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the //
// GNU General Public License for more details. //
// //
// You should have received a copy of the GNU General Public License //
// along with MolDS. If not, see <http://www.gnu.org/licenses/>. //
//************************************************************************//
**************************************************************************
Version 0.3.0 2013/Dec/20
**************************************************************************
- MPI parallelization with OpneMPI or IntelMPI
Thus, MolDS is hybrid(openMP/MPI) parallelized.
(Unfortunately, some modules are not tuned well)
- Many tunings which improves speed.
- ZINDO/S paremeters for sulpher are changed to identical ones with ORCA2.8
- Mulliken population in excited states
- Unpaired electron population
- Geometry optimization (GEDIIS)
- Using CBLAS and LAPACKE
- Showing backtrace for errors
- Binary name is changed to "molds" from "MolDS.out"
- Release notes (This document)
- Bug fix and etc.
**************************************************************************
Version 0.2.0 2012/Nov/30
**************************************************************************
- Semiempirical Methods (HF and CIS):
AM1-D | H, C, N, O, and S
PM3-D | H, C, N, O, and S
- Van der Waals corrections
- Dipole moments
- Transition dipole moments
- Geometry optimization (conjugate gradient, steepest descent, and BFGS.)
- Frequencies(analytical second derivatives)
- Drawing hole or electron population in excited states
- Exciton energies
- Canonical MC
- Adiabatic RPMD
- Suport for GCC and INTEL compiler
- Memory(heap) limitation
- Rotation of a molecule
- Translation of a molecule
- Principal axes of a molecule
- Using BLAS
- Print level control (but, only developers can use it)
- Bug fix and etc...
**************************************************************************
Version 0.1.0 2011/Dec/31
**************************************************************************
- Semiempirical Methods (HF and CIS)
CIS is not implemented for CNDO2 and INDO
CNDO2 | H, Li, C, N, O, and S
INDO | H, Li, C, N, and O
ZINDO/S | H, C, N, O, and S
MNDO | H, C, N, O, and S
AM1 | H, C, N, O, and S
PM3 | H, C, N, O, and S
PM3/PDDG | H, C, N, O, and S
- Drowing Molecular Orbital
- Molecular dynamics simulations
- Using LAPACK
- Suport for INTEL compiler
- Bug fix and etc.
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