/* 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. */ /*------------------------ diag_matrix --------------------------------* * * * diag_matrix class: * * a diagonal matrix of scalar elements (diag_matrix.c) * * * *-----------------------------------------------------------------------*/ #ifndef DFT_DIAG_MATRIX_H #define DFT_DIAG_MATRIX_H class diag_matrix { /* data */ public: int n; scalar *c; /* Constructors and destructor */ diag_matrix(); diag_matrix(int len); diag_matrix(const diag_matrix &d1); ~diag_matrix(); /* Operators */ void operator=(const diag_matrix &d1); /* Non-std: = returns void */ inline scalar operator()(int i) const {return c[i];}; //i'th element /* Member functions: */ /* Does what the constructor does */ void init(int len); /* free up memory */ void freemem(void) { free(c); } /* free the memory */ /* print the matrix to output */ void print(Output *out); /* print the real part */ void print_real(Output *out); /* Zero out the elements of the diag_matrix */ void zero_out(void); //algebra void operator*=(const complex &c); friend diag_matrix operator*(const complex &, const diag_matrix &); }; scalar trace(const diag_matrix &); #endif // DFT_DIAG_MATRIX_H