Searched refs:occ_down (Results 1 – 5 of 5) sorted by relevance
39 for(unsigned int i=0; i< occ_down.size(); i++) { in print_wavefunction()40 for(unsigned int j=0; j < occ_down[i].size(); j++) in print_wavefunction()41 if(nmo < occ_down[i][j]) nmo=occ_down[i][j]; in print_wavefunction()124 assert(occ_down.size()==detwt.size()); in print_wavefunction()140 assert(occ_down[d].size()==ndown); in print_wavefunction()143 inputfile << occ_down[d][i] << " "; in print_wavefunction()
703 occ_down.push_back(occ++); in getoccupations()722 occ_down.push_back(occdown++); in getoccupations()729 if(occ_up.size()==occ_down.size()) in getoccupations()1013 vector < vector <int> > occ_down(1); in main() local1038 getoccupations(qmc_xml,slwriter.calctype, occ_up[0], occ_down[0]); in main()1044 slwriter.occ_down.push_back(occ_down[0]); in main()1056 for (int i=0;i<occ_down[0].size();i++){ in main()1057 cout <<" "<<occ_down[0][i]<<" "; in main()1058 if(occ_down[0][i]> largest_orb) in main()1059 largest_orb=occ_down[0][i]; in main()[all …]
557 slater.occ_down.resize(1); in assign_occupations()559 slater.occ_down[0].clear(); in assign_occupations()575 slater.occ_down[0].push_back(i+nstates+1); in assign_occupations()587 slater.occ_down[0].push_back(i+1); in assign_occupations()596 slater.ndown=slater.occ_down[0].size(); in assign_occupations()
66 …std::vector < std:: vector < int > > occ_down;//same as occ_up, except it will be filled as 1-ndow… variable
524 slwriter.occ_down.push_back(base_occ); in read_gamess_output()529 slwriter.occ_down[d].push_back(orb[prom[i]][i]); in read_gamess_output()