Searched refs:orb2irrep (Results 1 – 5 of 5) sorted by relevance
| /dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/ |
| H A D | Hamiltonian.cpp | 47 orb2irrep = new int[L]; in Hamiltonian()
86 delete [] orb2irrep; in ~Hamiltonian()
106 assert( orb2irrep[index1]==orb2irrep[index2] ); in setTmat()
113 if (orb2irrep[index1]==orb2irrep[index2]){ in getTmat()
125 …assert( Irreps::directProd(orb2irrep[index1],orb2irrep[index2]) == Irreps::directProd(orb2irrep[in… in setVmat()
126 …Vmat->set(orb2irrep[index1], orb2irrep[index2], orb2irrep[index3], orb2irrep[index4], orb2indexSy[… in setVmat()
132 …assert( Irreps::directProd(orb2irrep[index1],orb2irrep[index2]) == Irreps::directProd(orb2irrep[in… in addToVmat()
133 …Vmat->add(orb2irrep[index1], orb2irrep[index2], orb2irrep[index3], orb2irrep[index4], orb2indexSy[… in addToVmat()
139 …if ( Irreps::directProd(orb2irrep[index1],orb2irrep[index2]) == Irreps::directProd(orb2irrep[index… in getVmat()
140 …return Vmat->get(orb2irrep[index1], orb2irrep[index2], orb2irrep[index3], orb2irrep[index4], orb2i… in getVmat()
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| H A D | FCI.cpp | 52 orb2irrep = new int[ L ]; in FCI()
53 for (unsigned int orb = 0; orb < L; orb++){ orb2irrep[ orb ] = Ham->getOrbitalIrrep( orb ); } in FCI()
85 delete [] orb2irrep; in ~FCI()
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| /dports/science/chemps2/CheMPS2-1.8.10/integrals/pyscf/ |
| H A D | debug_4rdm.py | 64 …orb2irrep = np.array(symm.label_orb_symm(mf.mol, mf.mol.irrep_id, mf.mol.symm_orb, mf.mo_coeff), d… variable
65 for cnt in range( len( orb2irrep ) ):
66 orb2irrep[ cnt ] = orb2irrep[ cnt ] % 10
90 Ham = PyCheMPS2.PyHamiltonian( L, psi4group, orb2irrep, 'none' )
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| /dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/include/chemps2/ |
| H A D | FCI.h | 74 int getOrb2Irrep(const int orb) const{ return orb2irrep[ orb ]; } in getOrb2Irrep()
467 int * orb2irrep; variable
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| H A D | Hamiltonian.h | 180 int * orb2irrep; variable
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