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 }