diff --git a/LICENSE b/LICENSE index 1a4d2c99b..57c2d86a2 100644 --- a/LICENSE +++ b/LICENSE @@ -1,4 +1,10 @@ -This directory contains the DFT-FE code developed by the Computational Materials Physics Group at the University of Michigan, Ann Arbor, USA. +This directory contains the DFT-FE code developed by the Computational Materials +Physics Group, Department of Mechanical Engineering, University of Michigan +[http://www-personal.umich.edu/~vikramg/]. + +Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +DFT-FE authors term refers to the people listed in the file AUTHORS at the top +level of the DFT-FE distribution. This code is a free software; you can use it, redistribute it, and/or modify it under the terms of the GNU Lesser General Public diff --git a/authors b/authors index be4d0c223..471209370 100644 --- a/authors +++ b/authors @@ -1,14 +1,13 @@ -This file lists people who contributed code/documentation to DFT-FE +This file lists people who contributed code/documentation to DFT-FE. + +(c) 2017 The Regents of the University of Michigan Code development -================ -Phani Motamarri (lead developer) -Shiva Rudraraju (lead developer) -Vikram Gavini (mentor) +================= +Phani Motamarri - University of Michigan (lead developer) +Shiva Rudraraju - University of Michigan (lead developer) +Vikram Gavini - University of Michigan (mentor) Documentation -================ -Phani Motamarri - - - +================= +Phani Motamarri - University of Michigan diff --git a/include/dft.h b/include/dft.h index 239a86b21..c182dd2f1 100644 --- a/include/dft.h +++ b/include/dft.h @@ -1,3 +1,20 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// #ifndef dft_H_ #define dft_H_ #include diff --git a/include/eigen.h b/include/eigen.h index 15f7ba519..bab0e436b 100644 --- a/include/eigen.h +++ b/include/eigen.h @@ -1,3 +1,20 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// #ifndef eigen_H_ #define eigen_H_ #include "headers.h" diff --git a/include/headers.h b/include/headers.h index f2b8a2e4c..8835857d3 100644 --- a/include/headers.h +++ b/include/headers.h @@ -1,3 +1,20 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// #ifndef headers_H_ #define headers_H_ diff --git a/include/poisson.h b/include/poisson.h index bad5b3bf9..c9b02c8ea 100644 --- a/include/poisson.h +++ b/include/poisson.h @@ -1,3 +1,20 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// #ifndef poisson_H_ #define poisson_H_ #include "headers.h" diff --git a/src/dft/charge.cc b/src/dft/charge.cc index 0335f6ffa..81f6676de 100644 --- a/src/dft/charge.cc +++ b/src/dft/charge.cc @@ -1,3 +1,21 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// + //source file for all charge calculations //compute total charge diff --git a/src/dft/chebyshev.cc b/src/dft/chebyshev.cc index ef8c9a2d6..daeeb8579 100644 --- a/src/dft/chebyshev.cc +++ b/src/dft/chebyshev.cc @@ -1,3 +1,21 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// + #include #include diff --git a/src/dft/createBins.cc b/src/dft/createBins.cc index 99ec9226a..030ef4a61 100644 --- a/src/dft/createBins.cc +++ b/src/dft/createBins.cc @@ -1,3 +1,21 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// + //source file for locating core atom nodes void exchangeAtomToGlobalNodeIdMaps(const int totalNumberAtoms, diff --git a/src/dft/density.cc b/src/dft/density.cc index 444051c53..006eac669 100644 --- a/src/dft/density.cc +++ b/src/dft/density.cc @@ -1,3 +1,21 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// + //source file for electron density related computations //calculate electron density diff --git a/src/dft/dft.cc b/src/dft/dft.cc index b81c22faf..af8ec31e2 100644 --- a/src/dft/dft.cc +++ b/src/dft/dft.cc @@ -1,3 +1,21 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// + //Include header files #include "../../include/headers.h" #include "../../include/dft.h" diff --git a/src/dft/energy.cc b/src/dft/energy.cc index 6151219c3..40a1e3d2b 100644 --- a/src/dft/energy.cc +++ b/src/dft/energy.cc @@ -1,3 +1,21 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// + //source file for all energy computations double FermiDiracFunctionValue(double x, std::vector > & eigenValues, diff --git a/src/dft/generateImageCharges.cc b/src/dft/generateImageCharges.cc index 6e3019632..8305625e2 100644 --- a/src/dft/generateImageCharges.cc +++ b/src/dft/generateImageCharges.cc @@ -1,3 +1,21 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// + // //source file for generating image atoms // diff --git a/src/dft/init.cc b/src/dft/init.cc index 6308f82d3..3f9f698fb 100644 --- a/src/dft/init.cc +++ b/src/dft/init.cc @@ -1,3 +1,21 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// + #include "initRho.cc" #include "initPseudo.cc" diff --git a/src/dft/initPseudo.cc b/src/dft/initPseudo.cc index 402df99f8..da772009b 100644 --- a/src/dft/initPseudo.cc +++ b/src/dft/initPseudo.cc @@ -1,3 +1,21 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// + #include double tolerance = 1e-12; diff --git a/src/dft/initRho.cc b/src/dft/initRho.cc index 5c0267708..76feb3a04 100644 --- a/src/dft/initRho.cc +++ b/src/dft/initRho.cc @@ -1,3 +1,21 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// + // //Initlialize rho by reading in single-atom electron-density and fit a spline // diff --git a/src/dft/initkPointData.cc b/src/dft/initkPointData.cc index fa251f14b..4838ca9ce 100644 --- a/src/dft/initkPointData.cc +++ b/src/dft/initkPointData.cc @@ -1,3 +1,21 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// + void cross_product(std::vector &a, std::vector &b, std::vector &crossProduct) diff --git a/src/dft/locatenodes.cc b/src/dft/locatenodes.cc index 62eb17b71..695d84156 100644 --- a/src/dft/locatenodes.cc +++ b/src/dft/locatenodes.cc @@ -1,3 +1,21 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// + //source file for locating core atom nodes template void dftClass::locateAtomCoreNodes(){ diff --git a/src/dft/mesh.cc b/src/dft/mesh.cc index c1f81704f..88f0a174d 100644 --- a/src/dft/mesh.cc +++ b/src/dft/mesh.cc @@ -1,3 +1,21 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// + //source file for all mesh reading/generation functions //Generate triangulation. diff --git a/src/dft/mixingschemes.cc b/src/dft/mixingschemes.cc index 95df60d6d..b64ca50e4 100644 --- a/src/dft/mixingschemes.cc +++ b/src/dft/mixingschemes.cc @@ -1,3 +1,21 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// + //source file for all the mixing schemes //implement simple mixing scheme diff --git a/src/dft/psiInitialGuess.cc b/src/dft/psiInitialGuess.cc index 15aac9a32..277815009 100644 --- a/src/dft/psiInitialGuess.cc +++ b/src/dft/psiInitialGuess.cc @@ -1,3 +1,21 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// + #include #include #include diff --git a/src/dft/solveVself.cc b/src/dft/solveVself.cc index bc5a97418..d3dd471dd 100644 --- a/src/dft/solveVself.cc +++ b/src/dft/solveVself.cc @@ -1,3 +1,21 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// + //source file for locating core atom nodes template void dftClass::solveVself() diff --git a/src/eigen/eigen.cc b/src/eigen/eigen.cc index ac6181cbd..e3f538ab9 100644 --- a/src/eigen/eigen.cc +++ b/src/eigen/eigen.cc @@ -1,3 +1,21 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// + #include "../../include/eigen.h" // diff --git a/src/main.cc b/src/main.cc index 1dc0e6853..96f27ffb8 100644 --- a/src/main.cc +++ b/src/main.cc @@ -1,3 +1,20 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// // //deal.II header // diff --git a/src/poisson/boundary.cc b/src/poisson/boundary.cc index 4dca7fc34..7b5b26efc 100644 --- a/src/poisson/boundary.cc +++ b/src/poisson/boundary.cc @@ -1,3 +1,21 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// + //source file for implementation of boundary conditions //boundary condition function diff --git a/src/poisson/boundaryball.cc b/src/poisson/boundaryball.cc index 4dca7fc34..7b5b26efc 100644 --- a/src/poisson/boundaryball.cc +++ b/src/poisson/boundaryball.cc @@ -1,3 +1,21 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// + //source file for implementation of boundary conditions //boundary condition function diff --git a/src/poisson/poisson.cc b/src/poisson/poisson.cc index 3d6f11253..c1cf73d66 100644 --- a/src/poisson/poisson.cc +++ b/src/poisson/poisson.cc @@ -1,3 +1,21 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// + #include "../../include/poisson.h" #include "boundary.cc" diff --git a/utils/fileReaders.cc b/utils/fileReaders.cc index 9ca28bdc6..9f76d9ac6 100644 --- a/utils/fileReaders.cc +++ b/utils/fileReaders.cc @@ -1,3 +1,21 @@ +// --------------------------------------------------------------------- +// +// Copyright (c) 2017 The Regents of the University of Michigan and DFT-FE authors. +// +// This file is part of the DFT-FE code. +// +// The DFT-FE code is free software; you can use it, redistribute +// it, and/or modify it under the terms of the GNU Lesser General +// Public License as published by the Free Software Foundation; either +// version 2.1 of the License, or (at your option) any later version. +// The full text of the license can be found in the file LICENSE at +// the top level of the DFT-FE distribution. +// +// --------------------------------------------------------------------- +// +// @author Shiva Rudraraju (2016), Phani Motamarri (2016) +// + //Utility functions to read external files relevant to DFT void readFile(unsigned int numColumns, std::vector > &data,