Searched refs:CHEMPS2_CASPT2_B_SINGLET (Results 1 – 2 of 2) sorted by relevance
28 #define CHEMPS2_CASPT2_B_SINGLET 1 macro
313 …cout << " B or VJTI = " << energies[ CHEMPS2_CASPT2_B_SINGLET ] + energies[ CHEMPS2_CASPT2_B_TRI… in energy_per_sector()603 …helper[ irrep + num_irreps * CHEMPS2_CASPT2_B_SINGLET ] = linsize_B_singlet * size_B_singlet[ irre… in vector_helper()1041 const int ptr = irrep + num_irreps * CHEMPS2_CASPT2_B_SINGLET; in recreate()1328 …const int ptr_R = jump[ IR + num_irreps * CHEMPS2_CASPT2_B_SINGLET ] + SIZE_R * ( shift + ( k * ( … in matvec()1335 …const int ptr_R = jump[ IR + num_irreps * CHEMPS2_CASPT2_B_SINGLET ] + SIZE_R * ( shift + k + ( l … in matvec()1523 const int ptr_L = jump[ IL + num_irreps * CHEMPS2_CASPT2_B_SINGLET ]; in matvec()2506 …double * target = result + jump[ num_irreps * CHEMPS2_CASPT2_B_SINGLET ] + SIZE * ( shift + combin… in diagonal()2530 …double * target = result + jump[ irrep + num_irreps * CHEMPS2_CASPT2_B_SINGLET ] + SIZE * ( shift … in diagonal()3414 …double * target = vector_rhs + jump[ num_irreps * CHEMPS2_CASPT2_B_SINGLET ] + size_B_singlet[ 0 ]… in construct_rhs()3419 …_singlet[ 0 ] == jump[ 1 + num_irreps * CHEMPS2_CASPT2_B_SINGLET ] - jump[ num_irreps * CHEMPS2_CA… in construct_rhs()[all …]