void Nevpt2_npdm::compute_A22_matrix( array_6d<double>& eee, array_8d<double>& eeee )
{
if( mpigetrank() == 0 ) {
std::cout << "Building NEVPT2 A22 matrix\n";
int dim = eee.dim1();
const TwoElectronArray& twoInt = v_2;
// Output text file
char file[5000];
sprintf (file, "%s%s%d.%d%s", dmrginp.save_prefix().c_str(),"/A22_matrix.", 0, 0,".txt");
ofstream ofs(file);
ofs << dim << endl;
for(int ap=0; ap<dim; ++ap) {
for(int bp=0; bp<dim; ++bp) {
for(int cp=0; cp<dim; ++cp) {
for(int a=0; a<dim; ++a) {
for(int b=0; b<dim; ++b) {
int d_bpb = ( bp == b );
for(int c=0; c<dim; ++c) {
double val = 0.0;
for(int d=0; d<dim; ++d) {
for(int e=0; e<dim; ++e) {
int d_bpe = ( bp == e );
for(int f=0; f<dim; ++f) {
// Factor of 2 on indices to recover spatial two-electron integrals
val += twoInt(2*d,2*e,2*f,2*a) * ( 2.0 * d_bpb * eee(cp,ap,d,f,e,c) - eeee(cp,ap,b,bp,d,f,e,c) );
val -= twoInt(2*d,2*c,2*f,2*e) * ( 2.0 * d_bpb * eee(cp,ap,d,f,a,e) - eeee(cp,ap,b,bp,d,f,a,e) );
val += twoInt(2*d,2*e,2*f,2*b) * ( 2.0 * d_bpe * eee(cp,ap,d,f,a,c) - eeee(cp,ap,e,bp,d,f,a,c) );
}
}
}
if ( abs(val) > 1e-14 ) ofs << boost::format("%d %d %d %d %d %d %20.14e\n") % ap % bp % cp % a % b % c % val;
}
}
}
}
}
}
ofs.close();
}
}
/*
Read ISO 8601 date and time notation (extended format only).
*/
double ur_stringToDate( const char* start, const char* end, const char** pos )
{
// yyyy-mm-ddThh:mm:ss.fff[+/-hh:mm]
// _123456789_123456789_123456789
struct tm tmp;
const char* it;
double sec = 0.0;
int utc = 0;
int offset;
int len = end - start;
if( (len < 10) || (start[4] != '-') || (start[7] != '-') )
{
if( pos )
*pos = start;
return 0.0;
}
// Handle date portion.
tmp.tm_year = (twoInt( start ) * 100 + twoInt( start + 2 )) - 1900;
tmp.tm_mon = twoInt( start + 5 ) - 1;
tmp.tm_mday = twoInt( start + 8 );
tmp.tm_hour = 0;
tmp.tm_min = 0;
tmp.tm_sec = 0;
tmp.tm_isdst = -1;
// Handle time portion. Both 'T' and '/' are accepted as separator.
it = start + 10;
if( (len < 13) || (*it != 'T' && *it != '/') )
goto done;
++it;
len = end - it;
tmp.tm_hour = twoInt( it );
it += 2;
if( (len < 5) || (*it != ':') )
goto done;
tmp.tm_min = twoInt( ++it );
it += 2;
if( it == end )
goto done;
if( *it == ':' )
{
++it;
sec = str_toDouble( it, end, &it );
if( it == end )
goto done;
}
// Handle UTC offset.
switch( *it )
{
case '+':
utc = 1;
break;
case '-':
utc = -1;
break;
case 'Z':
utc = 1;
++it;
default:
goto done;
}
++it;
len = end - it;
if( len < 2 )
goto done;
offset = twoInt( it );
tmp.tm_hour += (utc < 0) ? offset : -offset;
it += 2;
if( (len < 5) || (*it != ':') )
goto done;
++it;
offset = twoInt( it );
tmp.tm_min += (utc < 0) ? offset : -offset;
it += 2;
done:
if( pos )
*pos = it;
#ifdef _WIN32
#if _MSC_VER >= 1400
return sec + (double) (utc ? _mkgmtime( &tmp ) : mktime( &tmp ));
#else
return sec + (double) mktime( &tmp ); // TODO: Handle utc.
#endif
#elif defined(__sun__)
return sec + (double) mktime( &tmp ); // TODO: Handle utc.
#else
return sec + (double) (utc ? timegm( &tmp ) : mktime( &tmp ));
#endif
}
