/*
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 | <n1> <n2> <n3>";
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;
}
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