mirror of https://gitlab.com/QEF/q-e.git
116 lines
3.1 KiB
C++
116 lines
3.1 KiB
C++
//
|
|
// Copyright (C) 2013 Quantum ESPRESSO group
|
|
// This file is distributed under the terms of the
|
|
// GNU General Public License. See the file `License'
|
|
// in the root directory of the present distribution,
|
|
// or http://www.gnu.org/copyleft/gpl.txt .
|
|
//
|
|
|
|
#include <mpi.h>
|
|
#include <cstring>
|
|
#include <cstdlib>
|
|
#include <iostream>
|
|
#include "libqecouple.h"
|
|
|
|
// ... Test program for Q-E library interface
|
|
int main(int argc, char **argv)
|
|
{
|
|
int retval, pw_comm, ncpu, key, me;
|
|
char input[81] = { ' ', '\0' };
|
|
MPI_Comm new_comm;
|
|
|
|
MPI_Init(&argc, &argv);
|
|
MPI_Comm_size(MPI_COMM_WORLD,&ncpu);
|
|
MPI_Comm_rank(MPI_COMM_WORLD,&me);
|
|
|
|
// parse command line flags.
|
|
int i=1;
|
|
int nimage=1, npots=1, npools=1, ntg=1, nband=1, ndiag=1, nres=0;
|
|
while (i < argc-1) {
|
|
if (strncmp("-i",argv[i],2) == 0) {
|
|
++i;
|
|
strncpy(input, argv[i], 80);
|
|
input[80] = '\0';
|
|
++i;
|
|
continue;
|
|
}
|
|
if (strncmp("-ni",argv[i],3) == 0) {
|
|
++i;
|
|
nimage=std::atoi(argv[i]);
|
|
++i;
|
|
continue;
|
|
}
|
|
if (strncmp("-npot",argv[i],5) == 0) {
|
|
++i;
|
|
npots=std::atoi(argv[i]);
|
|
++i;
|
|
continue;
|
|
}
|
|
if ((strncmp("-nk",argv[i],3) == 0)
|
|
|| (strncmp("-npoo",argv[i],5) == 0)) {
|
|
++i;
|
|
ndiag=std::atoi(argv[i]);
|
|
++i;
|
|
continue;
|
|
}
|
|
if (strncmp("-nt",argv[i],3) == 0) {
|
|
++i;
|
|
ntg=std::atoi(argv[i]);
|
|
++i;
|
|
continue;
|
|
}
|
|
if (strncmp("-nb",argv[i],3) == 0) {
|
|
++i;
|
|
nband=std::atoi(argv[i]);
|
|
++i;
|
|
continue;
|
|
}
|
|
if ((strncmp("-nd",argv[i],3) == 0)
|
|
|| (strncmp("-no",argv[i],3) == 0)
|
|
|| (strcmp("-nproc_diag",argv[i]) == 0)
|
|
|| (strcmp("-nproc_ortho",argv[i]) == 0)) {
|
|
++i;
|
|
ndiag=std::atoi(argv[i]);
|
|
++i;
|
|
continue;
|
|
}
|
|
if (strncmp("-nr",argv[i],3) == 0) {
|
|
++i;
|
|
nres=std::atoi(argv[i]);
|
|
++i;
|
|
continue;
|
|
}
|
|
std::cerr << "usage: " << argv[0] << " -flag1 <value1> -flag2 <value2>\n"
|
|
<< std::endl;
|
|
return -1;
|
|
}
|
|
|
|
if (i != argc) {
|
|
std::cerr << "usage: " << argv[0] << " -flag1 <value1> -flag2 <value2>\n"
|
|
<< std::endl;
|
|
return -1;
|
|
}
|
|
|
|
// Create new C-style communicator and convert to Fortran
|
|
key = MPI_UNDEFINED;
|
|
if (me < (ncpu - nres))
|
|
key = 1;
|
|
|
|
MPI_Comm_split(MPI_COMM_WORLD, key, me, &new_comm);
|
|
|
|
if (new_comm != MPI_COMM_NULL) {
|
|
pw_comm = MPI_Comm_c2f(new_comm);
|
|
// call Q-E
|
|
c2libpwscf(pw_comm,nimage,npots,npools,ntg,nband,ndiag,&retval,input);
|
|
|
|
std::cout << " rank " << me << " return value is: " << retval << std::endl;
|
|
} else {
|
|
std::cout << " rank " << me << " of " << ncpu -1 << " is reserved" << std::endl;
|
|
retval = 0;
|
|
}
|
|
|
|
|
|
MPI_Finalize();
|
|
return retval;
|
|
}
|