#ifdef _OPENMP

printf("ERKALE - HF/DFT from Hel, OpenMP version, running on %i cores.\n",omp_get_max_threads());

#else

printf("ERKALE - HF/DFT from Hel, serial version.\n");

#endif

print_copyright();

print_license();

#ifdef SVNRELEASE

printf("At svn revision %s.\n\n",SVNREVISION);

#endif

print_hostname();

if(argc!=2) {

printf("Usage: $ %s runfile\n",argv[0]);

return 0;

}

// Initialize libint

init_libint_base();

Timer t;

t.print_time();

// Parse settings

Settings set;

set.add_scf_settings();

set.add_string("SaveChk","File to use as checkpoint","erkale.chk");

set.add_string("LoadChk","File to load old results from","");

set.add_bool("ForcePol","Force polarized calculation",false);

set.add_bool("FreezeCore","Freeze the atomic cores?",false);

set.parse(std::string(argv[1]),true);

set.print();

// Redirect output?

std::string logfile=set.get_string("Logfile");

if(stricmp(logfile,"stdout")!=0) {

// Redirect stdout to file

FILE *outstream=freopen(logfile.c_str(),"w",stdout);

if(outstream==NULL) {

ERROR_INFO();

throw std::runtime_error("Unable to redirect output!\n");

} else

fprintf(stderr,"\n");

}

// Basis set

BasisSet basis;

std::string basfile(set.get_string("Basis"));

if(stricmp(basfile,"Read")==0) {

// Get checkpoint file

std::string chkf(set.get_string("LoadChk"));

if(!chkf.size())

throw std::runtime_error("Must specify LoadChk for Basis Read\n");

if(!file_exists(chkf))

throw std::runtime_error("Can't find LoadChk!\n");

Checkpoint chk(chkf,false);

chk.read(basis);

printf("Basis set read in from checkpoint.\n\n");

} else {

// Read in atoms.

std::vector<atom_t> atoms;

std::string atomfile=set.get_string("System");

if(file_exists(atomfile))

atoms=load_xyz(atomfile);

else {

// Check if a directory has been set

char * libloc=getenv("ERKALE_SYSDIR");

if(libloc) {

std::string filename=std::string(libloc)+"/"+atomfile;

if(file_exists(filename))

atoms=load_xyz(filename);

else

throw std::runtime_error("Unable to open xyz input file!\n");

} else

throw std::runtime_error("Unable to open xyz input file!\n");

}

// Read in basis set

BasisSetLibrary baslib;

baslib.load_basis(basfile);

// Construct basis set

construct_basis(basis,atoms,baslib,set);

}

// Do the calculation

calculate(basis,set);

if(set.get_bool("Verbose")) {

printf("\nRunning program took %s.\n",t.elapsed().c_str());

t.print_time();

}

return 0;