/* 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. */ #include "command.h" int gridspec_dep[] = {0}; extern char processing_error[DFT_LINE_LEN]; int process_gridspec(char *input_line,Everything &e) { char spec_name[DFT_FILENAME_LEN]; // Make sure we're given a filename. if(sscanf(input_line,"%*s %s",spec_name) != 1) { sprintf(processing_error, "gridspec must be followed by a file name. Input was:\n%s\n", input_line); return 1; } // Copy it into basis_spec. strcpy(e.basis_spec.filename,spec_name); return 0; } void gridspec_set_default(Everything &e) { // The default gridspec filename is, unsurprisingly, "gridspec". strcpy(e.basis_spec.filename,"gridspec"); } void gridspec_print_status(Everything &e, Output *log) { log->printf("gridspec %s",e.basis_spec.filename); log->printf("\n"); } command* setup_gridspec(command *next) { command* cmnd = alloc_command(); cmnd->number = GRIDSPEC; cmnd->name = "gridspec"; cmnd->format = "gridspec filename"; cmnd->comments = "# Specify the input gridspec filename.\n"; cmnd->dependencies = gridspec_dep; cmnd->process_command = process_gridspec; cmnd->print_status = gridspec_print_status; cmnd->allow_multiple = 0; cmnd->has_default = 1; cmnd->set_default = gridspec_set_default; cmnd->next_command = next; return cmnd; }