/* 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 ComplexArray class holds a simple array of complex numbers * */ #ifndef DFT_COMPLEX_ARRAY_H #define DFT_COMPLEX_ARRAY_H class ComplexArray { public: int ndata; // number of data elements; const static int datasize = sizeof(complex); complex *d; // data array ComplexArray(int ndata); ComplexArray(); void init(int); void free(); // get and release scratch space void get_temp(int); void release_temp(); void operator=(const ComplexArray &cd); inline void operator=(complex c); ComplexArray operator+(const ComplexArray &cd); void operator+=(const ComplexArray &cd); ComplexArray operator-(const ComplexArray &cd); void operator-=(const ComplexArray &cd); ComplexArray operator*(const real r); ComplexArray operator*(const complex c); void operator*=(const real r); void operator*=(const complex c); void operator*=(const ComplexArray &in); void zero_out(void); void negate(void); void randomize(void);//uniform distribution void write(char *fname); void write(FILE *fp); void writea(char *fname); void read(char *fname); void print(); }; ComplexArray operator*(real r,const ComplexArray &cd); ComplexArray operator*(complex c,const ComplexArray &cd); real abs2(const ComplexArray &cd); void add_scale_abs2(const complex &c, const ComplexArray & in, ComplexArray &out); complex dot(const ComplexArray &cd1,const ComplexArray &cd2); void scale_accumulate(real r,const ComplexArray &cd1, ComplexArray &cd2); void scale_accumulate(complex c,const ComplexArray &cd1, ComplexArray &cd2); void scaled_sum(real r1, const ComplexArray &cd1, real r2, const ComplexArray &cd2, ComplexArray &cd3); /*void scaled_sum(real r1,ComplexArray &cd1, real r2, ComplexArray &cd2, ComplexArray &cd3); */ void point_mult(ComplexArray &a1, ComplexArray &in2, ComplexArray &out); #endif // DFT_COMPLEX_ARRAY_H