Home
last modified time | relevance | path

Searched refs:SBB_triplet (Results 1 – 2 of 2) sorted by relevance

/dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/include/chemps2/
H A DCASPT2.h178 double ** SBB_triplet; variable
/dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/
H A DCASPT2.cpp1157 delete [] SBB_triplet[ irrep ]; in recreate()
1167 delete [] SBB_triplet; in recreate()
6523 if ( OVLP ){ SBB_triplet = new double*[ num_irreps ]; in make_BB_FF_triplet()
6533 if ( OVLP ){ SBB_triplet[ 0 ] = new double[ SIZE * SIZE ]; in make_BB_FF_triplet()
6562 SBB_triplet[ 0 ][ ptr ] = value; in make_BB_FF_triplet()
6580 … FBB_triplet[ 0 ][ ptr ] = fdotdiff + ( f_tt + f_uu + f_xx + f_yy ) * SBB_triplet[ 0 ][ ptr ]; in make_BB_FF_triplet()
6716 FBB_triplet[ 0 ][ ptr ] += ipea_B_tu * SBB_triplet[ 0 ][ ptr ]; in make_BB_FF_triplet()
6729 if ( OVLP ){ SBB_triplet[ irrep ] = new double[ SIZE * SIZE ]; in make_BB_FF_triplet()
6768 SBB_triplet[ irrep ][ ptr ] = value; in make_BB_FF_triplet()
6801SBB_triplet[ irrep ][ shift + xt + num_x * yu + SIZE * ( xt + num_x * yu ) ] += 6.0; in make_BB_FF_triplet()
[all …]