/* 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 fftbox_dep[] = {0}; extern char processing_error[DFT_LINE_LEN]; int process_fftbox(char *input_line,Everything &e) { char key[DFT_MSG_LEN]; sscanf(input_line,"%*s %s",key); if (MATCH(key,"automatic")) e.basis_spec.auto_fftbox = TRUE; else if (sscanf(input_line,"%*s %d %d %d", &e.basis_spec.Nx,&e.basis_spec.Ny,&e.basis_spec.Nz)!=3) { sprintf(processing_error, "fftbox command must be followed by automatic or 3 integers.\nInput line was:\n%s\n",input_line); return 1; } return 0; } void fftbox_set_default(Everything &e) { // By default, it is automatic e.basis_spec.auto_fftbox = TRUE; } void fftbox_print_status(Everything &e,Output *log) { if (e.basis_spec.auto_fftbox == TRUE) log->printf("fftbox automatic\n"); else log->printf("fftbox %d %d %d\n", e.basis_spec.Nx,e.basis_spec.Ny,e.basis_spec.Nz); } command* setup_fftbox(command *next) { command* cmnd = alloc_command(); cmnd->number = FFTBOX; cmnd->name = "fftbox"; cmnd->format = "fftbox automatic | "; cmnd->comments = "# Setting of fft box sizes. Default is automatic"; cmnd->dependencies = fftbox_dep; cmnd->has_default = 1; cmnd->process_command = process_fftbox; cmnd->set_default = fftbox_set_default; cmnd->print_status = fftbox_print_status; cmnd->next_command = next; return cmnd; }