Computing kernels based on MOPAC results

cmf_params_mopac(mdb, mopac_mdb_res)

Details

Value

References

Note

See also

Examples

##---- Should be DIRECTLY executable !! ---- ##-- ==> Define data, use random, ##-- or do help(data=index) for the standard data sets. ## The function is currently defined as
# NOT RUN { # Computing kernels based on MOPAC results cmf_params_mopac <- function(mdb, mopac_mdb_res) { ncomp <- length(mdb) for (imol in 1:ncomp) { mopac_mol_res <- mopac_mdb_res[[imol]] mol <- mdb[[imol]] natoms <- length(mol$atoms) # num_heavy_atom <- integer(natoms) # for (ihatom in 1:length(mopac_mol_res$heavy_atom_index)) { # num_heavy_atom[mopac_mol_res$heavy_atom_index[ihatom]] <- ihatom # } for (iatom in 1:natoms) { atom <- mol$atoms[[iatom]] atom$mop_q <- mopac_mol_res$atom_charges[iatom] if (mopac_mol_res$num_heavy_atom[iatom]) { atom$mop_dn <- mopac_mol_res$Dn[mopac_mol_res$num_heavy_atom[iatom]] atom$mop_de <- mopac_mol_res$De[mopac_mol_res$num_heavy_atom[iatom]] atom$mop_pis <- mopac_mol_res$piS[mopac_mol_res$num_heavy_atom[iatom]] atom$mop_homo <- mopac_mol_res$chomo[mopac_mol_res$num_heavy_atom[iatom]] atom$mop_lumo <- mopac_mol_res$clumo[mopac_mol_res$num_heavy_atom[iatom]] } else { atom$mop_dn <- 0 atom$mop_de <- 0 atom$mop_pis <- 0 atom$mop_homo <- 0 atom$mop_lumo <- 0 } mdb[[imol]]$atoms[[iatom]] <- atom } } mdb } # }