OptIndex::OptIndex(const CheMPS2::Hamiltonian &ham)
{
SymmInfo.setGroup(ham.getNGroup());
this->L = ham.L;
this->Nirreps = ham.SymmInfo.getNumberOfIrreps();
NORB.resize(Nirreps);
NORBcumulative.resize(Nirreps+1);
int sum_check = 0;
NORBcumulative[0] = 0;
for (int irrep=0; irrep<Nirreps; irrep++)
{
NORB[irrep] = ham.irrep2num_orb[irrep];
sum_check += NORB[irrep];
NORBcumulative[irrep+1] = NORBcumulative[irrep] + NORB[irrep];
}
if (sum_check != L)
std::cerr << "OptIndex::OptIndex : Sum over all orbitals is not L." << std::endl;
irrep_each_orbital.resize(NORBcumulative[Nirreps]);
for (int irrep=0; irrep<Nirreps; irrep++)
for (int cnt=0; cnt<NORB[irrep]; cnt++)
irrep_each_orbital[ NORBcumulative[irrep] + cnt ] = irrep;
}
int main(void){
double RMS = 1.0;
double RMS2 = 1.0;
#ifdef CHEMPS2_MPI_COMPILATION
CheMPS2::MPIchemps2::mpi_init();
if ( CheMPS2::MPIchemps2::mpi_rank() == MPI_CHEMPS2_MASTER )
#endif
{
CheMPS2::Initialize::Init();
//The path to the matrix elements
string matrixelements = "/home/ankit/cheMPS_tzgnd/tests/matrixelements/O2.CCPVDZ.FCIDUMP";
//The Hamiltonian
const int psi4groupnumber = 7; // d2h -- see Irreps.h and O2.ccpvdz.out
CheMPS2::Hamiltonian * Ham = new CheMPS2::Hamiltonian( matrixelements, psi4groupnumber );
Ham->save();
const int L = Ham->getL();
const int GroupNumber = Ham->getNGroup();
int * OrbitalIrreps = new int[ L ];
for (int orb = 0; orb < L; orb++){ OrbitalIrreps[orb] = Ham->getOrbitalIrrep(orb); }
//Use the other initializer
CheMPS2::Hamiltonian * HamLoaded = new CheMPS2::Hamiltonian(L, GroupNumber, OrbitalIrreps);
delete [] OrbitalIrreps;
HamLoaded->read();
//Test whether it's the same thing
RMS = 0.0;
double RMSabs = 0.0;
double temp = 0.0;
temp = Ham->getEconst();
RMSabs += temp * temp;
temp = Ham->getEconst() - HamLoaded->getEconst();
RMS += temp * temp;
for (int i1=0; i1<L; i1++){
for (int i2=0; i2<L; i2++){
temp = Ham->getTmat(i1,i2);
RMSabs += temp * temp;
temp = Ham->getTmat(i1,i2) - HamLoaded->getTmat(i1,i2);
RMS += temp * temp;
for (int i3=0; i3<L; i3++){
for (int i4=0; i4<L; i4++){
temp = Ham->getVmat(i1,i2,i3,i4);
RMSabs += temp * temp;
temp = Ham->getVmat(i1,i2,i3,i4) - HamLoaded->getVmat(i1,i2,i3,i4);
RMS += temp * temp;
}
}
}
}
RMS = sqrt(RMS);
RMSabs = sqrt(RMSabs);
cout << "The 2-norm of all Hamiltonian matrix elements is " << RMSabs << endl;
cout << "The RMS difference between Ham and HamLoaded is " << RMS << endl;
delete HamLoaded;
//To load an HDF5 dump and immediately fill the Hamiltonian
const bool fileh5 = true;
CheMPS2::Hamiltonian * HamLoaded2 = new CheMPS2::Hamiltonian( fileh5 );
//Test whether it's the same thing
RMS2 = 0.0;
temp = Ham->getEconst() - HamLoaded2->getEconst();
RMS2 += temp * temp;
for (int i1=0; i1<L; i1++){
for (int i2=0; i2<L; i2++){
temp = Ham->getTmat(i1,i2) - HamLoaded2->getTmat(i1,i2);
RMS2 += temp * temp;
for (int i3=0; i3<L; i3++){
for (int i4=0; i4<L; i4++){
temp = Ham->getVmat(i1,i2,i3,i4) - HamLoaded2->getVmat(i1,i2,i3,i4);
RMS2 += temp * temp;
}
}
}
}
RMS2 = sqrt(RMS2);
cout << "The RMS difference between Ham and HamLoaded2 is " << RMS2 << endl;
//Clean up
delete Ham;
delete HamLoaded2;
stringstream temp1;
temp1 << "rm " << CheMPS2::HAMILTONIAN_TmatStorageName;
int info = system(temp1.str().c_str());
stringstream temp2;
temp2 << "rm " << CheMPS2::HAMILTONIAN_VmatStorageName;
info = system(temp2.str().c_str());
stringstream temp3;
temp3 << "rm " << CheMPS2::HAMILTONIAN_ParentStorageName;
info = system(temp3.str().c_str());
}
#ifdef CHEMPS2_MPI_COMPILATION
CheMPS2::MPIchemps2::broadcast_array_double( &RMS, 1, MPI_CHEMPS2_MASTER );
CheMPS2::MPIchemps2::broadcast_array_double( &RMS2, 1, MPI_CHEMPS2_MASTER );
#endif
//Check succes
const bool success = (( RMS < 1e-10 ) && ( RMS2 < 1e-10 )) ? true : false;
#ifdef CHEMPS2_MPI_COMPILATION
CheMPS2::MPIchemps2::mpi_finalize();
#endif
cout << "================> Did test 7 succeed : ";
if (success){
cout << "yes" << endl;
return 0; //Success
}
cout << "no" << endl;
return 7; //Fail
}