/* DFT++ is a density functional package developed by the research group of Professor Tomas Arias Copyright 1996-2003 Sohrab Ismail-Beigi This file is part of DFT++. DFT++ 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 2 of the License, or (at your option) any later version. DFT++ 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 DFT++; if not, write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA Please see the file CREDITS for a list of authors. For academic users, we request that publications using results obtained with this software reference "New algebraic formulation of density functional calculation," by Sohrab Ismail-Beigi and T.A. Arias, Computer Physics Communications 128:1-2, 1-45 (June 2000). and, if using the wavelet basis, further reference "Multiresolution analysis of electronic structure: semicardinal and wavelet bases," T.A. Arias, Reviews of Modern Physics 71:1, 267-311 (January 1999). and "Robust ab initio calculation of condensed matter: transparent convergence through semicardinal multiresolution analysis,'' I.P. Daykov, T.A. Arias, and Torkel D. Engeness, Physical Review Letters, 90:21, 216402 (May 2003). For your convenience, preprints of the above articles may be obtained from http://arXiv.org/abs/cond-mat/9909130, 9805262, and 0204411, respectively. */ /* * Gabor Csanyi 8/1/2001 * * * the rData class holds a simple array of real numbers * */ #ifndef DFT_REAL_ARRAY_H #define DFT_REAL_ARRAY_H class ComplexArray; class RealArray { public: int ndata; // number of data elements const static int datasize = sizeof(real); //size of the data = sizeof(real) real *d; // data array; RealArray(int ndata); void init(int); void operator=(const RealArray &rd); inline void operator=(real r); RealArray operator+(const RealArray &rd); void operator+=(const RealArray &rd); RealArray operator-(const RealArray &rd); void operator-=(const RealArray &rd); void operator*=(real r); RealArray operator*(real r); ComplexArray operator*(complex c); void zero_out(void); void negate(void); void randomize(void); }; RealArray operator*(real r,const RealArray &rd); ComplexArray operator*(complex c,const RealArray &rd); real abs2(const RealArray &rd); real dot(const RealArray &rd1,const RealArray &rd2); void scale_accumulate(real r,const RealArray &rd1, RealArray &rd2); void scaled_sum(real r1,RealArray &rd1, real r2,RealArray &rd2, RealArray &rd3); #endif //DFT_REAL_ARRAY_H