diff --git a/source/source_base/name_angular.h b/source/source_base/name_angular.h index 06627c8e22..48b9dae152 100644 --- a/source/source_base/name_angular.h +++ b/source/source_base/name_angular.h @@ -10,7 +10,7 @@ namespace ModuleBase {"dz^2", "dxz", "dyz", "dx^2-y^2", "dxy"}, {"fz^3", "fxz^2", "fyz^2", "fzx^2-zy^2", "fxyz", "fx^3-3*xy^2", "f3yx^2-y^3"}, {"g1", "g2", "g3", "g4", "g5", "g6", "g7", "g8", "g9"} - }; // name of atomic orbital jiyy add 2022-05-10 + }; // name of atomic orbital jiyy add 2022-05-10 } #endif diff --git a/source/source_io/module_chgpot/get_pchg_lcao.cpp b/source/source_io/module_chgpot/get_pchg_lcao.cpp index 9115ed784e..0c1b13d3b3 100644 --- a/source/source_io/module_chgpot/get_pchg_lcao.cpp +++ b/source/source_io/module_chgpot/get_pchg_lcao.cpp @@ -91,8 +91,11 @@ void Get_pchg_lcao::begin(double** rho, // Use a const vector to store efermi for all spins, replace the original implementation: // const double ef_tmp = pelec->eferm.get_efval(is); + const int precision = 6; double ef_spin = ef_all_spin[is]; - ModuleIO::write_vdata_palgrid(pgrid, rho_save[is].data(), is, nspin, 0, ssc.str(), ef_spin, ucell_in); + ModuleIO::write_vdata_palgrid(pgrid, + rho_save[is].data(), is, nspin, 0, + ssc.str(), ef_spin, ucell_in, precision); } } } @@ -180,6 +183,7 @@ void Get_pchg_lcao::begin(double** rho, ofs_running << " Writing cube file " << ssc.str() << std::endl; double ef_spin = ef_all_spin[is]; + const int precision = 6; ModuleIO::write_vdata_palgrid(pgrid, rho_save[is].data(), is, @@ -187,7 +191,8 @@ void Get_pchg_lcao::begin(double** rho, 0, ssc.str(), ef_spin, - ucell_in); + ucell_in, + precision); } } } @@ -230,6 +235,7 @@ void Get_pchg_lcao::begin(double** rho, ofs_running << " Writing cube file " << ssc.str() << std::endl; double ef_spin = ef_all_spin[is]; + const int precision = 6; ModuleIO::write_vdata_palgrid(pgrid, rho_save[is].data(), is, @@ -237,7 +243,8 @@ void Get_pchg_lcao::begin(double** rho, 0, ssc.str(), ef_spin, - ucell_in); + ucell_in, + precision); } } } @@ -460,4 +467,4 @@ void Get_pchg_lcao::prepare_get_pchg(std::ofstream& ofs_running) ofs_running << "\n\n"; ofs_running << std::setprecision(6); -} \ No newline at end of file +} diff --git a/source/source_io/module_mulliken/output_dmk.h b/source/source_io/module_mulliken/output_dmk.h index e49c1140a8..f92be1a8fb 100644 --- a/source/source_io/module_mulliken/output_dmk.h +++ b/source/source_io/module_mulliken/output_dmk.h @@ -10,7 +10,11 @@ template class Output_DMK { public: - Output_DMK(elecstate::DensityMatrix* p_DM, Parallel_Orbitals* ParaV, int nspin, int nks); + Output_DMK(elecstate::DensityMatrix* p_DM, + Parallel_Orbitals* ParaV, + int nspin, + int nks); + TK* get_DMK(int ik); private: @@ -23,4 +27,4 @@ class Output_DMK } // namespace ModuleIO -#endif // MODULE_IO_OUTPUT_DMK_H \ No newline at end of file +#endif // MODULE_IO_OUTPUT_DMK_H diff --git a/source/source_io/module_mulliken/output_mulliken.cpp b/source/source_io/module_mulliken/output_mulliken.cpp index 3acba7bc51..624bbcd3dc 100644 --- a/source/source_io/module_mulliken/output_mulliken.cpp +++ b/source/source_io/module_mulliken/output_mulliken.cpp @@ -17,7 +17,8 @@ Output_Mulliken::Output_Mulliken(Output_Sk* output_sk, CellIndex* cell_index, const std::vector& isk, int nspin) - : output_sk_(output_sk), output_dmk_(output_dmk), ParaV_(ParaV), cell_index_(cell_index), isk_(isk), nspin_(nspin) + : output_sk_(output_sk), output_dmk_(output_dmk), + ParaV_(ParaV), cell_index_(cell_index), isk_(isk), nspin_(nspin) { this->set_nspin(nspin); this->set_ParaV(ParaV); @@ -69,20 +70,27 @@ void Output_Mulliken::write_mulliken_nspin1(int istep, { os << std::setprecision(4); /// step info - os << "STEP: " << istep << std::endl; - os << "CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM" << std::endl; - os << " Total charge:\t" << tot_chg[0] << std::endl; + os << " --- Ionic Step " << istep+1 << " ---" << std::endl; + os << " Total charge " << tot_chg[0] << std::endl; /// orbital decomposed mulliken populations - FmtCore fmt_of_chg("%20.4f"); - FmtCore fmt_of_label("%-20s"); - FmtCore fmt_of_Z("%20d"); - os << "Decomposed Mulliken populations" << std::endl; + FmtCore fmt_of_chg("%10.4f"); + FmtCore fmt_of_label("%12s"); + FmtCore fmt_of_Z("%2d"); + FmtCore fmt_of_sum("%14s"); + os << " Decomposed Mulliken population analysis for each atom" << std::endl; + os << " l and m from Ylm, z stands for zeta orbital" << std::endl; + os << std::endl; + for (int iat = 0; iat < this->cell_index_->get_nat(); ++iat) { /// header of the table std::string atom_label = this->cell_index_->get_atom_label(iat); - os << FmtCore::format("%-20d", iat) << FmtCore::format("%20s", std::string("Zeta of ") + atom_label) - << FmtCore::format("%20s", std::string("Spin 1")) << std::endl; + os << " ------------------" << std::endl; + os << " Atom " << iat+1 << " is " << atom_label << std::endl; + os << " ------------------" << std::endl; + os << FmtCore::format("%14s", std::string("zeta")) + << FmtCore::format("%10s", std::string("spin1")) << std::endl; + /// loop of L for (int L = 0; L <= this->cell_index_->get_maxL(iat); L++) { @@ -91,7 +99,8 @@ void Output_Mulliken::write_mulliken_nspin1(int istep, { for (int M = 0; M < (2 * L + 1); M++) { - os << fmt_of_label.format(ModuleBase::Name_Angular[L][M]) << fmt_of_Z.format(Z) + os << fmt_of_label.format(ModuleBase::Name_Angular[L][M]) + << fmt_of_Z.format(Z+1) << fmt_of_chg.format(orb_chg[std::vector{iat, 0, L, Z, M}]) << std::endl; } // sum over m @@ -106,20 +115,20 @@ void Output_Mulliken::write_mulliken_nspin1(int istep, } if (L > 0) { - os << fmt_of_label.format(std::string("SUM OVER M")) << std::setw(20) << "" + os << fmt_of_sum.format(std::string(" sum m")) << fmt_of_chg.format(sum_over_m[0]) << std::endl; } } - os << fmt_of_label.format(std::string("SUM OVER M+Zeta")) << std::setw(20) << "" + os << fmt_of_sum.format(std::string(" sum mz")) << fmt_of_chg.format(sum_over_m_and_z[0]) << std::endl; os << std::endl; } - os << fmt_of_label.format(std::string("SUM OVER M+Zeta+L")) << std::setw(20) << "" + os << fmt_of_sum.format(std::string(" sum lmz")) << fmt_of_chg.format(atom_chg[iat][0]) << std::endl; os << std::endl; - os << std::left << std::setw(30) << "Total Charge on atom:" << std::right << std::setw(10) << atom_label + os << std::left << " total charge on atom " << iat+1 << " " << fmt_of_chg.format(atom_chg[iat][0]) << std::endl; - os << std::endl << std::endl; + os << std::endl; } } @@ -132,23 +141,32 @@ void Output_Mulliken::write_mulliken_nspin2(int istep, { os << std::setprecision(4); /// step info - os << "STEP: " << istep << std::endl; - os << "CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM" << std::endl; - os << " Total charge of spin " << 1 << ":\t" << tot_chg[0] << std::endl; - os << " Total charge of spin " << 2 << ":\t" << tot_chg[1] << std::endl; - os << " Total charge:\t" << tot_chg[0] + tot_chg[1] << std::endl; + os << " --- Ionic Step " << istep+1 << " ---" << std::endl; + os << " Total charge " << tot_chg[0] + tot_chg[1] << std::endl; + os << " Total charge of spin1 " << tot_chg[0] << std::endl; + os << " Total charge of spin2 " << tot_chg[1] << std::endl; /// orbital decomposed mulliken populations - FmtCore fmt_of_chg("%20.4f"); - FmtCore fmt_of_label("%-20s"); - FmtCore fmt_of_Z("%20d"); - os << "Decomposed Mulliken populations" << std::endl; + FmtCore fmt_of_chg("%10.4f"); + FmtCore fmt_of_label("%12s"); + FmtCore fmt_of_Z("%2d"); + FmtCore fmt_of_sum("%14s"); + os << " Decomposed Mulliken population analysis for each atom" << std::endl; + os << " l and m from Ylm, z stands for zeta orbital" << std::endl; + os << std::endl; + for (int iat = 0; iat < this->cell_index_->get_nat(); ++iat) { /// header of the table std::string atom_label = this->cell_index_->get_atom_label(iat); - os << FmtCore::format("%-20d", iat) << FmtCore::format("%20s", std::string("Zeta of ") + atom_label) - << FmtCore::format("%20s", std::string("Spin 1")) << FmtCore::format("%20s", std::string("Spin 2")) - << FmtCore::format("%20s", std::string("Sum")) << FmtCore::format("%20s", std::string("Diff")) << std::endl; + os << " ------------------" << std::endl; + os << " Atom " << iat+1 << " is " << atom_label << std::endl; + os << " ------------------" << std::endl; + os << FmtCore::format("%14s", std::string("zeta")) + << FmtCore::format("%10s", std::string("spin1")) + << FmtCore::format("%10s", std::string("spin2")) + << FmtCore::format("%10s", std::string("sum")) + << FmtCore::format("%10s", std::string("diff")) << std::endl; + /// loop of L for (int L = 0; L <= this->cell_index_->get_maxL(iat); L++) { @@ -157,7 +175,8 @@ void Output_Mulliken::write_mulliken_nspin2(int istep, { for (int M = 0; M < (2 * L + 1); M++) { - os << fmt_of_label.format(ModuleBase::Name_Angular[L][M]) << fmt_of_Z.format(Z) + os << fmt_of_label.format(ModuleBase::Name_Angular[L][M]) + << fmt_of_Z.format(Z+1) // be careful, Z+1, modified by mohan 2026-02-21 << fmt_of_chg.format(orb_chg[std::vector{iat, 0, L, Z, M}]) << fmt_of_chg.format(orb_chg[std::vector{iat, 1, L, Z, M}]) << fmt_of_chg.format(orb_chg[std::vector{iat, 0, L, Z, M}] @@ -178,28 +197,31 @@ void Output_Mulliken::write_mulliken_nspin2(int istep, } if (L > 0) { - os << fmt_of_label.format(std::string("SUM OVER M")) << std::setw(20) << "" - << fmt_of_chg.format(sum_over_m[0]) << fmt_of_chg.format(sum_over_m[1]) + os << fmt_of_sum.format(std::string(" sum m")) + << fmt_of_chg.format(sum_over_m[0]) + << fmt_of_chg.format(sum_over_m[1]) << fmt_of_chg.format(sum_over_m[0] + sum_over_m[1]) << fmt_of_chg.format(sum_over_m[0] - sum_over_m[1]) << std::endl; } } - os << fmt_of_label.format(std::string("SUM OVER M+Zeta")) << std::setw(20) << "" - << fmt_of_chg.format(sum_over_m_and_z[0]) << fmt_of_chg.format(sum_over_m_and_z[1]) + os << fmt_of_sum.format(std::string(" sum mz")) + << fmt_of_chg.format(sum_over_m_and_z[0]) + << fmt_of_chg.format(sum_over_m_and_z[1]) << fmt_of_chg.format(sum_over_m_and_z[0] + sum_over_m_and_z[1]) << fmt_of_chg.format(sum_over_m_and_z[0] - sum_over_m_and_z[1]) << std::endl; os << std::endl; } - os << fmt_of_label.format(std::string("SUM OVER M+Zeta+L")) << std::setw(20) << "" - << fmt_of_chg.format(atom_chg[iat][0]) << fmt_of_chg.format(atom_chg[iat][1]) + os << fmt_of_sum.format(std::string(" sum lmz")) + << fmt_of_chg.format(atom_chg[iat][0]) + << fmt_of_chg.format(atom_chg[iat][1]) << fmt_of_chg.format(atom_chg[iat][0] + atom_chg[iat][1]) << fmt_of_chg.format(atom_chg[iat][0] - atom_chg[iat][1]) << std::endl; os << std::endl; - os << std::left << std::setw(30) << "Total Charge on atom:" << std::right << std::setw(10) << atom_label + os << std::left << " total charge on atom " << iat+1 << " " << fmt_of_chg.format(atom_chg[iat][0] + atom_chg[iat][1]) << std::endl; - os << std::left << std::setw(30) << "Total Magnetism on atom: " << std::right << std::setw(10) << atom_label + os << std::left << " total magnetism on atom " << iat+1 << " " << fmt_of_chg.format(atom_chg[iat][0] - atom_chg[iat][1]) << std::endl; - os << std::endl << std::endl; + os << std::endl; } } @@ -212,22 +234,30 @@ void Output_Mulliken::write_mulliken_nspin4(int istep, { os << std::setprecision(4); /// step info - os << "STEP: " << istep << std::endl; - os << "CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM" << std::endl; - os << " Total charge:\t" << tot_chg[0] << std::endl; + os << " --- Ionic Step " << istep+1 << " ---" << std::endl; + os << " Total charge " << tot_chg[0] << std::endl; /// orbital decomposed mulliken populations - FmtCore fmt_of_chg("%20.4f"); - FmtCore fmt_of_label("%-20s"); - FmtCore fmt_of_Z("%20d"); - os << "Decomposed Mulliken populations" << std::endl; + FmtCore fmt_of_chg("%10.4f"); + FmtCore fmt_of_label("%12s"); + FmtCore fmt_of_Z("%2d"); + FmtCore fmt_of_sum("%14s"); + os << " Decomposed Mulliken population analysis for each atom" << std::endl; + os << " l and m from Ylm, z stands for zeta orbital" << std::endl; + os << std::endl; + for (int iat = 0; iat < this->cell_index_->get_nat(); ++iat) { /// header of the table std::string atom_label = this->cell_index_->get_atom_label(iat); - os << FmtCore::format("%-20d", iat) << FmtCore::format("%20s", std::string("Zeta of ") + atom_label) - << FmtCore::format("%20s", std::string("Spin 1")) << FmtCore::format("%20s", std::string("Spin 2")) - << FmtCore::format("%20s", std::string("Spin 3")) << FmtCore::format("%20s", std::string("Spin 4")) - << std::endl; + os << " ------------------" << std::endl; + os << " Atom " << iat+1 << " is " << atom_label << std::endl; + os << " ------------------" << std::endl; + os << FmtCore::format("%14s", std::string("zeta")) + << FmtCore::format("%10s", std::string("spin1")) + << FmtCore::format("%10s", std::string("spin2")) + << FmtCore::format("%10s", std::string("spin3")) + << FmtCore::format("%10s", std::string("spin4")) << std::endl; + /// loop of L for (int L = 0; L <= this->cell_index_->get_maxL(iat); L++) { @@ -236,7 +266,8 @@ void Output_Mulliken::write_mulliken_nspin4(int istep, { for (int M = 0; M < (2 * L + 1); M++) { - os << fmt_of_label.format(ModuleBase::Name_Angular[L][M]) << fmt_of_Z.format(Z) + os << fmt_of_label.format(ModuleBase::Name_Angular[L][M]) + << fmt_of_Z.format(Z+1) << fmt_of_chg.format(orb_chg[std::vector{iat, 0, L, Z, M}]) << fmt_of_chg.format(orb_chg[std::vector{iat, 1, L, Z, M}]) << fmt_of_chg.format(orb_chg[std::vector{iat, 2, L, Z, M}]) @@ -254,26 +285,33 @@ void Output_Mulliken::write_mulliken_nspin4(int istep, } if (L > 0) { - os << fmt_of_label.format(std::string("SUM OVER M")) << std::setw(20) << "" - << fmt_of_chg.format(sum_over_m[0]) << fmt_of_chg.format(sum_over_m[1]) - << fmt_of_chg.format(sum_over_m[2]) << fmt_of_chg.format(sum_over_m[3]) << std::endl; + os << fmt_of_sum.format(std::string(" sum m")) + << fmt_of_chg.format(sum_over_m[0]) + << fmt_of_chg.format(sum_over_m[1]) + << fmt_of_chg.format(sum_over_m[2]) + << fmt_of_chg.format(sum_over_m[3]) << std::endl; } } - os << fmt_of_label.format(std::string("SUM OVER M+Zeta")) << std::setw(20) << "" - << fmt_of_chg.format(sum_over_m_and_z[0]) << fmt_of_chg.format(sum_over_m_and_z[1]) - << fmt_of_chg.format(sum_over_m_and_z[2]) << fmt_of_chg.format(sum_over_m_and_z[3]) << std::endl; + os << fmt_of_sum.format(std::string(" sum mz")) + << fmt_of_chg.format(sum_over_m_and_z[0]) + << fmt_of_chg.format(sum_over_m_and_z[1]) + << fmt_of_chg.format(sum_over_m_and_z[2]) + << fmt_of_chg.format(sum_over_m_and_z[3]) << std::endl; os << std::endl; } - os << fmt_of_label.format(std::string("SUM OVER M+Zeta+L")) << std::setw(20) << "" - << fmt_of_chg.format(atom_chg[iat][0]) << fmt_of_chg.format(atom_chg[iat][1]) - << fmt_of_chg.format(atom_chg[iat][2]) << fmt_of_chg.format(atom_chg[iat][3]) << std::endl; + os << fmt_of_sum.format(std::string(" sum lmz")) + << fmt_of_chg.format(atom_chg[iat][0]) + << fmt_of_chg.format(atom_chg[iat][1]) + << fmt_of_chg.format(atom_chg[iat][2]) + << fmt_of_chg.format(atom_chg[iat][3]) << std::endl; os << std::endl; - os << std::left << std::setw(30) << "Total Charge on atom:" << std::right << std::setw(10) << atom_label + os << std::left << " total charge on atom " << iat+1 << " " << fmt_of_chg.format(atom_chg[iat][0]) << std::endl; - os << std::left << std::setw(30) << "Total Magnetism on atom: " << std::right << std::setw(10) << atom_label - << fmt_of_chg.format(atom_chg[iat][1]) << fmt_of_chg.format(atom_chg[iat][2]) + os << std::left << " total magnetism on atom " << iat+1 << " " + << fmt_of_chg.format(atom_chg[iat][1]) << " " + << fmt_of_chg.format(atom_chg[iat][2]) << " " << fmt_of_chg.format(atom_chg[iat][3]) << std::endl; - os << std::endl << std::endl; + os << std::endl; } } diff --git a/source/source_io/module_mulliken/output_mulliken.h b/source/source_io/module_mulliken/output_mulliken.h index 5fc1fd7f7c..4b58a7a9b8 100644 --- a/source/source_io/module_mulliken/output_mulliken.h +++ b/source/source_io/module_mulliken/output_mulliken.h @@ -102,11 +102,13 @@ void cal_mag(Parallel_Orbitals* pv, if (PARAM.inp.out_mul) { auto cell_index - = CellIndex(ucell.get_atomLabels(), ucell.get_atomCounts(), ucell.get_lnchiCounts(), PARAM.inp.nspin); + = CellIndex(ucell.get_atomLabels(), + ucell.get_atomCounts(), ucell.get_lnchiCounts(), PARAM.inp.nspin); auto out_s_k = ModuleIO::Output_Sk(p_ham, pv, PARAM.inp.nspin, kv.get_nks()); auto out_dm_k = ModuleIO::Output_DMK(dm, pv, PARAM.inp.nspin, kv.get_nks()); - auto mulp = ModuleIO::Output_Mulliken(&(out_s_k), &(out_dm_k), pv, &cell_index, kv.isk, PARAM.inp.nspin); + auto mulp = ModuleIO::Output_Mulliken(&(out_s_k), + &(out_dm_k), pv, &cell_index, kv.isk, PARAM.inp.nspin); auto atom_chg = mulp.get_atom_chg(); /// used in updating mag info in STRU file ucell.atom_mulliken = mulp.get_atom_mulliken(atom_chg); @@ -131,31 +133,28 @@ void cal_mag(Parallel_Orbitals* pv, std::vector mag_y(ucell.nat, 0.0); std::vector mag_z(ucell.nat, 0.0); auto atomLabels = ucell.get_atomLabels(); + if(PARAM.inp.nspin == 2) { - auto sc_lambda - = new hamilt::DeltaSpin>(nullptr, - kv.kvec_d, - dynamic_cast*>(p_ham)->getHR(), - ucell, - &gd, - two_center_bundle.overlap_orb_onsite.get(), - orb.cutoffs()); - dm->switch_dmr(2); - moments = sc_lambda->cal_moment(dmr, constrain); - dm->switch_dmr(0); - delete sc_lambda; - //const std::vector title = {"Total Magnetism (uB)", ""}; - //const std::vector fmts = {"%-26s", "%20.10f"}; - //FmtTable table(title, ucell.nat, fmts, {FmtTable::Align::RIGHT, FmtTable::Align::LEFT}); + auto sc_lambda = new hamilt::DeltaSpin>(nullptr, + kv.kvec_d, + dynamic_cast*>(p_ham)->getHR(), + ucell, + &gd, + two_center_bundle.overlap_orb_onsite.get(), + orb.cutoffs()); + + dm->switch_dmr(2); + moments = sc_lambda->cal_moment(dmr, constrain); + dm->switch_dmr(0); + + delete sc_lambda; + for(int iat=0;iatcal_moment(dmr, constrain); delete sc_lambda; - //const std::vector title = {"Total Magnetism (uB)", "", "", ""}; - //const std::vector fmts = {"%-26s", "%20.10f", "%20.10f", "%20.10f"}; - //FmtTable table(title, ucell.nat, fmts, {FmtTable::Align::RIGHT, FmtTable::Align::LEFT}); + for(int iat=0;iat(ifs)), std::istreambuf_iterator()); - EXPECT_THAT(str, testing::HasSubstr("Total charge:\t4")); - EXPECT_THAT(str, testing::HasSubstr("Total Charge on atom: Si 4.0000")); + EXPECT_THAT(str, testing::HasSubstr(" Total charge 4")); + EXPECT_THAT(str, testing::HasSubstr("total charge on atom 1 4.0000")); remove("./mulliken.txt"); } @@ -69,11 +69,11 @@ TYPED_TEST(OutputMullikenTest, nspin2) EXPECT_NEAR(tot_chg[1], 1.0, 1e-5); std::ifstream ifs("./mulliken.txt"); std::string str((std::istreambuf_iterator(ifs)), std::istreambuf_iterator()); - EXPECT_THAT(str, testing::HasSubstr("Total charge:\t4")); - EXPECT_THAT(str, testing::HasSubstr("Total charge of spin 1:\t3")); - EXPECT_THAT(str, testing::HasSubstr("Total charge of spin 2:\t1")); - EXPECT_THAT(str, testing::HasSubstr("Total Charge on atom: Si 4.0000")); - EXPECT_THAT(str, testing::HasSubstr("Total Magnetism on atom: Si 2.0000")); + EXPECT_THAT(str, testing::HasSubstr(" Total charge 4")); + EXPECT_THAT(str, testing::HasSubstr(" Total charge of spin1 3")); + EXPECT_THAT(str, testing::HasSubstr(" Total charge of spin2 1")); + EXPECT_THAT(str, testing::HasSubstr("total charge on atom 1 4.0000")); + EXPECT_THAT(str, testing::HasSubstr("total magnetism on atom 1 2.0000")); remove("./mulliken.txt"); } @@ -95,12 +95,9 @@ TYPED_TEST(OutputMullikenTest, nspin4) EXPECT_NEAR(tot_chg[3], 2.0, 1e-5); std::ifstream ifs("./mulliken.txt"); std::string str((std::istreambuf_iterator(ifs)), std::istreambuf_iterator()); - EXPECT_THAT(str, testing::HasSubstr("Total charge:\t4")); - EXPECT_THAT(str, testing::HasSubstr("Total Charge on atom: Si 4.0000")); - EXPECT_THAT( - str, - testing::HasSubstr( - "Total Magnetism on atom: Si 0.0000 0.0000 2.0000")); + EXPECT_THAT(str, testing::HasSubstr(" Total charge 4")); + EXPECT_THAT(str, testing::HasSubstr("total charge on atom 1 4.0000")); + EXPECT_THAT(str, testing::HasSubstr("total magnetism on atom 1 0.0000 0.0000 2.0000")); remove("./mulliken.txt"); } @@ -111,8 +108,8 @@ int main(int argc, char** argv) MPI_Init(&argc, &argv); testing::InitGoogleTest(&argc, argv); - int nprocs; - int myrank; + int nprocs=0; + int myrank=0; MPI_Comm_size(MPI_COMM_WORLD, &nprocs); MPI_Comm_rank(MPI_COMM_WORLD, &myrank); diff --git a/tests/02_NAO_Gamma/115_NO_GO_mulliken/mulliken.txt.ref b/tests/02_NAO_Gamma/115_NO_GO_mulliken/mulliken.txt.ref index 008254a350..2b675eaa17 100644 --- a/tests/02_NAO_Gamma/115_NO_GO_mulliken/mulliken.txt.ref +++ b/tests/02_NAO_Gamma/115_NO_GO_mulliken/mulliken.txt.ref @@ -1,36 +1,41 @@ -STEP: 0 -CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM - Total charge: 2 -Decomposed Mulliken populations -0 Zeta of H Spin 1 -s 0 0.9980 -s 1 -0.0052 -SUM OVER M+Zeta 0.9928 - -pz 0 0.0072 -px 0 0.0000 -py 0 0.0000 -SUM OVER M 0.0072 -SUM OVER M+Zeta 0.0072 - -SUM OVER M+Zeta+L 1.0000 - -Total Charge on atom: H 1.0000 - - -1 Zeta of H Spin 1 -s 0 0.9980 -s 1 -0.0052 -SUM OVER M+Zeta 0.9928 - -pz 0 0.0072 -px 0 0.0000 -py 0 0.0000 -SUM OVER M 0.0072 -SUM OVER M+Zeta 0.0072 - -SUM OVER M+Zeta+L 1.0000 - -Total Charge on atom: H 1.0000 - + --- Ionic Step 1 --- + Total charge 2 + Decomposed Mulliken population analysis for each atom + l and m from Ylm, z stands for zeta orbital + + ------------------ + Atom 1 is H + ------------------ + zeta spin1 + s 1 0.9980 + s 2 -0.0052 + sum mz 0.9928 + + pz 1 0.0072 + px 1 0.0000 + py 1 0.0000 + sum m 0.0072 + sum mz 0.0072 + + sum lmz 1.0000 + + total charge on atom 1 1.0000 + + ------------------ + Atom 2 is H + ------------------ + zeta spin1 + s 1 0.9980 + s 2 -0.0052 + sum mz 0.9928 + + pz 1 0.0072 + px 1 0.0000 + py 1 0.0000 + sum m 0.0072 + sum mz 0.0072 + + sum lmz 1.0000 + + total charge on atom 2 1.0000 diff --git a/tests/02_NAO_Gamma/144_NO_GO_AF_mag/mulliken.txt.ref b/tests/02_NAO_Gamma/144_NO_GO_AF_mag/mulliken.txt.ref index fbe2e8e218..a2c31534af 100644 --- a/tests/02_NAO_Gamma/144_NO_GO_AF_mag/mulliken.txt.ref +++ b/tests/02_NAO_Gamma/144_NO_GO_AF_mag/mulliken.txt.ref @@ -1,100 +1,105 @@ -STEP: 0 -CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM - Total charge of spin 1: 16 - Total charge of spin 2: 16 - Total charge: 32 -Decomposed Mulliken populations -0 Zeta of Fe1 Spin 1 Spin 2 Sum Diff -s 0 0.9437 0.8381 1.7818 0.1056 -s 1 0.7227 0.6130 1.3357 0.1097 -s 2 0.3242 0.3234 0.6477 0.0008 -s 3 0.0058 0.0045 0.0103 0.0012 -SUM OVER M+Zeta 1.9963 1.7790 3.7754 0.2173 + --- Ionic Step 1 --- + Total charge 32 + Total charge of spin1 16 + Total charge of spin2 16 + Decomposed Mulliken population analysis for each atom + l and m from Ylm, z stands for zeta orbital -pz 0 0.1306 0.1312 0.2619 -0.0006 -px 0 0.1306 0.1312 0.2619 -0.0006 -py 0 0.1306 0.1312 0.2619 -0.0006 -SUM OVER M 0.3918 0.3937 0.7856 -0.0019 -pz 1 0.8694 0.8688 1.7381 0.0006 -px 1 0.8694 0.8688 1.7381 0.0006 -py 1 0.8694 0.8688 1.7381 0.0006 -SUM OVER M 2.6081 2.6063 5.2144 0.0019 -SUM OVER M+Zeta 3.0000 3.0000 5.9999 -0.0000 + ------------------ + Atom 1 is Fe1 + ------------------ + zeta spin1 spin2 sum diff + s 1 0.9437 0.8381 1.7818 0.1056 + s 2 0.7227 0.6130 1.3357 0.1097 + s 3 0.3242 0.3234 0.6477 0.0008 + s 4 0.0058 0.0045 0.0103 0.0012 + sum mz 1.9963 1.7790 3.7754 0.2173 -dz^2 0 0.9999 0.0361 1.0360 0.9637 -dxz 0 0.9997 0.3842 1.3839 0.6156 -dyz 0 0.9997 0.3842 1.3839 0.6156 -dx^2-y^2 0 0.9999 0.0361 1.0360 0.9637 -dxy 0 0.9997 0.3842 1.3839 0.6156 -SUM OVER M 4.9990 1.2248 6.2238 3.7742 -dz^2 1 0.0000 0.0000 0.0000 0.0000 -dxz 1 0.0001 0.0001 0.0003 -0.0000 -dyz 1 0.0001 0.0001 0.0003 -0.0000 -dx^2-y^2 1 0.0000 0.0000 0.0000 0.0000 -dxy 1 0.0001 0.0001 0.0003 -0.0000 -SUM OVER M 0.0005 0.0004 0.0009 0.0000 -SUM OVER M+Zeta 4.9994 1.2252 6.2246 3.7742 + pz 1 0.1306 0.1312 0.2619 -0.0006 + px 1 0.1306 0.1312 0.2619 -0.0006 + py 1 0.1306 0.1312 0.2619 -0.0006 + sum m 0.3918 0.3937 0.7856 -0.0019 + pz 2 0.8694 0.8688 1.7381 0.0006 + px 2 0.8694 0.8688 1.7381 0.0006 + py 2 0.8694 0.8688 1.7381 0.0006 + sum m 2.6081 2.6063 5.2144 0.0019 + sum mz 3.0000 3.0000 5.9999 -0.0000 -fz^3 0 0.0000 0.0000 0.0000 0.0000 -fxz^2 0 0.0000 0.0000 0.0000 -0.0000 -fyz^2 0 0.0000 0.0000 0.0000 -0.0000 -fzx^2-zy^2 0 0.0000 0.0000 0.0000 -0.0000 -fxyz 0 0.0000 0.0000 0.0000 0.0000 -fx^3-3*xy^2 0 0.0000 0.0000 0.0000 -0.0000 -f3yx^2-y^3 0 0.0000 0.0000 0.0000 -0.0000 -SUM OVER M 0.0000 0.0000 0.0001 0.0000 -SUM OVER M+Zeta 0.0000 0.0000 0.0001 0.0000 + dz^2 1 0.9999 0.0361 1.0360 0.9637 + dxz 1 0.9997 0.3842 1.3839 0.6156 + dyz 1 0.9997 0.3842 1.3839 0.6156 + dx^2-y^2 1 0.9999 0.0361 1.0360 0.9637 + dxy 1 0.9997 0.3842 1.3839 0.6156 + sum m 4.9990 1.2248 6.2238 3.7742 + dz^2 2 0.0000 0.0000 0.0000 0.0000 + dxz 2 0.0001 0.0001 0.0003 -0.0000 + dyz 2 0.0001 0.0001 0.0003 -0.0000 + dx^2-y^2 2 0.0000 0.0000 0.0000 0.0000 + dxy 2 0.0001 0.0001 0.0003 -0.0000 + sum m 0.0005 0.0004 0.0009 0.0000 + sum mz 4.9994 1.2252 6.2246 3.7742 -SUM OVER M+Zeta+L 9.9958 6.0042 16.0000 3.9915 + fz^3 1 0.0000 0.0000 0.0000 0.0000 + fxz^2 1 0.0000 0.0000 0.0000 -0.0000 + fyz^2 1 0.0000 0.0000 0.0000 -0.0000 + fzx^2-zy^2 1 0.0000 0.0000 0.0000 -0.0000 + fxyz 1 0.0000 0.0000 0.0000 0.0000 + fx^3-3*xy^2 1 0.0000 0.0000 0.0000 -0.0000 + f3yx^2-y^3 1 0.0000 0.0000 0.0000 -0.0000 + sum m 0.0000 0.0000 0.0001 0.0000 + sum mz 0.0000 0.0000 0.0001 0.0000 -Total Charge on atom: Fe1 16.0000 -Total Magnetism on atom: Fe1 3.9915 + sum lmz 9.9958 6.0042 16.0000 3.9915 + total charge on atom 1 16.0000 + total magnetism on atom 1 3.9915 -1 Zeta of Fe2 Spin 1 Spin 2 Sum Diff -s 0 0.8381 0.9437 1.7818 -0.1056 -s 1 0.6130 0.7227 1.3357 -0.1097 -s 2 0.3234 0.3242 0.6477 -0.0008 -s 3 0.0045 0.0058 0.0103 -0.0012 -SUM OVER M+Zeta 1.7790 1.9963 3.7754 -0.2173 + ------------------ + Atom 2 is Fe2 + ------------------ + zeta spin1 spin2 sum diff + s 1 0.8381 0.9437 1.7818 -0.1056 + s 2 0.6130 0.7227 1.3357 -0.1097 + s 3 0.3234 0.3242 0.6477 -0.0008 + s 4 0.0045 0.0058 0.0103 -0.0012 + sum mz 1.7790 1.9963 3.7754 -0.2173 -pz 0 0.1312 0.1306 0.2619 0.0006 -px 0 0.1312 0.1306 0.2619 0.0006 -py 0 0.1312 0.1306 0.2619 0.0006 -SUM OVER M 0.3937 0.3918 0.7856 0.0019 -pz 1 0.8688 0.8694 1.7381 -0.0006 -px 1 0.8688 0.8694 1.7381 -0.0006 -py 1 0.8688 0.8694 1.7381 -0.0006 -SUM OVER M 2.6063 2.6081 5.2144 -0.0019 -SUM OVER M+Zeta 3.0000 3.0000 5.9999 0.0000 + pz 1 0.1312 0.1306 0.2619 0.0006 + px 1 0.1312 0.1306 0.2619 0.0006 + py 1 0.1312 0.1306 0.2619 0.0006 + sum m 0.3937 0.3918 0.7856 0.0019 + pz 2 0.8688 0.8694 1.7381 -0.0006 + px 2 0.8688 0.8694 1.7381 -0.0006 + py 2 0.8688 0.8694 1.7381 -0.0006 + sum m 2.6063 2.6081 5.2144 -0.0019 + sum mz 3.0000 3.0000 5.9999 0.0000 -dz^2 0 0.0361 0.9999 1.0360 -0.9637 -dxz 0 0.3842 0.9997 1.3839 -0.6156 -dyz 0 0.3842 0.9997 1.3839 -0.6156 -dx^2-y^2 0 0.0361 0.9999 1.0360 -0.9637 -dxy 0 0.3842 0.9997 1.3839 -0.6156 -SUM OVER M 1.2248 4.9990 6.2238 -3.7742 -dz^2 1 0.0000 0.0000 0.0000 -0.0000 -dxz 1 0.0001 0.0001 0.0003 0.0000 -dyz 1 0.0001 0.0001 0.0003 0.0000 -dx^2-y^2 1 0.0000 0.0000 0.0000 -0.0000 -dxy 1 0.0001 0.0001 0.0003 0.0000 -SUM OVER M 0.0004 0.0005 0.0009 -0.0000 -SUM OVER M+Zeta 1.2252 4.9994 6.2246 -3.7742 + dz^2 1 0.0361 0.9999 1.0360 -0.9637 + dxz 1 0.3842 0.9997 1.3839 -0.6156 + dyz 1 0.3842 0.9997 1.3839 -0.6156 + dx^2-y^2 1 0.0361 0.9999 1.0360 -0.9637 + dxy 1 0.3842 0.9997 1.3839 -0.6156 + sum m 1.2248 4.9990 6.2238 -3.7742 + dz^2 2 0.0000 0.0000 0.0000 -0.0000 + dxz 2 0.0001 0.0001 0.0003 0.0000 + dyz 2 0.0001 0.0001 0.0003 0.0000 + dx^2-y^2 2 0.0000 0.0000 0.0000 -0.0000 + dxy 2 0.0001 0.0001 0.0003 0.0000 + sum m 0.0004 0.0005 0.0009 -0.0000 + sum mz 1.2252 4.9994 6.2246 -3.7742 -fz^3 0 0.0000 0.0000 0.0000 -0.0000 -fxz^2 0 0.0000 0.0000 0.0000 0.0000 -fyz^2 0 0.0000 0.0000 0.0000 0.0000 -fzx^2-zy^2 0 0.0000 0.0000 0.0000 0.0000 -fxyz 0 0.0000 0.0000 0.0000 -0.0000 -fx^3-3*xy^2 0 0.0000 0.0000 0.0000 0.0000 -f3yx^2-y^3 0 0.0000 0.0000 0.0000 0.0000 -SUM OVER M 0.0000 0.0000 0.0001 -0.0000 -SUM OVER M+Zeta 0.0000 0.0000 0.0001 -0.0000 + fz^3 1 0.0000 0.0000 0.0000 -0.0000 + fxz^2 1 0.0000 0.0000 0.0000 0.0000 + fyz^2 1 0.0000 0.0000 0.0000 0.0000 + fzx^2-zy^2 1 0.0000 0.0000 0.0000 0.0000 + fxyz 1 0.0000 0.0000 0.0000 -0.0000 + fx^3-3*xy^2 1 0.0000 0.0000 0.0000 0.0000 + f3yx^2-y^3 1 0.0000 0.0000 0.0000 0.0000 + sum m 0.0000 0.0000 0.0001 -0.0000 + sum mz 0.0000 0.0000 0.0001 -0.0000 -SUM OVER M+Zeta+L 6.0042 9.9958 16.0000 -3.9915 - -Total Charge on atom: Fe2 16.0000 -Total Magnetism on atom: Fe2 -3.9915 + sum lmz 6.0042 9.9958 16.0000 -3.9915 + total charge on atom 2 16.0000 + total magnetism on atom 2 -3.9915 diff --git a/tests/03_NAO_multik/11_NO_KP_AFM/mulliken.txt.ref b/tests/03_NAO_multik/11_NO_KP_AFM/mulliken.txt.ref index 76bb8d2130..e5f742addb 100644 --- a/tests/03_NAO_multik/11_NO_KP_AFM/mulliken.txt.ref +++ b/tests/03_NAO_multik/11_NO_KP_AFM/mulliken.txt.ref @@ -1,100 +1,105 @@ -STEP: 0 -CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM - Total charge of spin 1: 16 - Total charge of spin 2: 16 - Total charge: 32 -Decomposed Mulliken populations -0 Zeta of Fe Spin 1 Spin 2 Sum Diff -s 0 0.8060 0.8060 1.6120 0.0000 -s 1 0.6171 0.6171 1.2342 -0.0000 -s 2 0.2479 0.2479 0.4958 0.0000 -s 3 -0.0100 -0.0100 -0.0199 -0.0000 -SUM OVER M+Zeta 1.6610 1.6610 3.3220 0.0000 + --- Ionic Step 1 --- + Total charge 32 + Total charge of spin1 16 + Total charge of spin2 16 + Decomposed Mulliken population analysis for each atom + l and m from Ylm, z stands for zeta orbital -pz 0 0.1563 0.1563 0.3126 0.0000 -px 0 0.1223 0.1223 0.2445 -0.0000 -py 0 0.1223 0.1223 0.2445 -0.0000 -SUM OVER M 0.4008 0.4008 0.8016 0.0000 -pz 1 0.9180 0.9180 1.8360 -0.0000 -px 1 0.8774 0.8774 1.7549 -0.0000 -py 1 0.8774 0.8774 1.7549 -0.0000 -SUM OVER M 2.6729 2.6729 5.3458 -0.0000 -SUM OVER M+Zeta 3.0737 3.0737 6.1474 0.0000 + ------------------ + Atom 1 is Fe + ------------------ + zeta spin1 spin2 sum diff + s 1 0.8060 0.8060 1.6120 0.0000 + s 2 0.6171 0.6171 1.2342 -0.0000 + s 3 0.2479 0.2479 0.4958 0.0000 + s 4 -0.0100 -0.0100 -0.0199 -0.0000 + sum mz 1.6610 1.6610 3.3220 0.0000 -dz^2 0 1.0103 1.0103 2.0207 -0.0000 -dxz 0 0.4572 0.4572 0.9145 -0.0000 -dyz 0 0.4572 0.4572 0.9145 -0.0000 -dx^2-y^2 0 1.0436 1.0436 2.0871 -0.0000 -dxy 0 0.0513 0.0513 0.1026 0.0000 -SUM OVER M 3.0197 3.0197 6.0394 0.0000 -dz^2 1 0.0083 0.0083 0.0165 0.0000 -dxz 1 0.0060 0.0060 0.0121 -0.0000 -dyz 1 0.0060 0.0060 0.0121 -0.0000 -dx^2-y^2 1 -0.0011 -0.0011 -0.0023 0.0000 -dxy 1 0.0097 0.0097 0.0195 -0.0000 -SUM OVER M 0.0289 0.0289 0.0578 -0.0000 -SUM OVER M+Zeta 3.0486 3.0486 6.0973 0.0000 + pz 1 0.1563 0.1563 0.3126 0.0000 + px 1 0.1223 0.1223 0.2445 -0.0000 + py 1 0.1223 0.1223 0.2445 -0.0000 + sum m 0.4008 0.4008 0.8016 0.0000 + pz 2 0.9180 0.9180 1.8360 -0.0000 + px 2 0.8774 0.8774 1.7549 -0.0000 + py 2 0.8774 0.8774 1.7549 -0.0000 + sum m 2.6729 2.6729 5.3458 -0.0000 + sum mz 3.0737 3.0737 6.1474 0.0000 -fz^3 0 0.0329 0.0329 0.0659 -0.0000 -fxz^2 0 -0.0003 -0.0003 -0.0005 -0.0000 -fyz^2 0 -0.0003 -0.0003 -0.0005 -0.0000 -fzx^2-zy^2 0 0.3515 0.3515 0.7029 0.0000 -fxyz 0 0.0119 0.0119 0.0238 -0.0000 -fx^3-3*xy^2 0 0.0325 0.0325 0.0651 0.0000 -f3yx^2-y^3 0 0.0325 0.0325 0.0651 0.0000 -SUM OVER M 0.4608 0.4608 0.9216 0.0000 -SUM OVER M+Zeta 0.4608 0.4608 0.9216 0.0000 + dz^2 1 1.0103 1.0103 2.0207 -0.0000 + dxz 1 0.4572 0.4572 0.9145 -0.0000 + dyz 1 0.4572 0.4572 0.9145 -0.0000 + dx^2-y^2 1 1.0436 1.0436 2.0871 -0.0000 + dxy 1 0.0513 0.0513 0.1026 0.0000 + sum m 3.0197 3.0197 6.0394 0.0000 + dz^2 2 0.0083 0.0083 0.0165 0.0000 + dxz 2 0.0060 0.0060 0.0121 -0.0000 + dyz 2 0.0060 0.0060 0.0121 -0.0000 + dx^2-y^2 2 -0.0011 -0.0011 -0.0023 0.0000 + dxy 2 0.0097 0.0097 0.0195 -0.0000 + sum m 0.0289 0.0289 0.0578 -0.0000 + sum mz 3.0486 3.0486 6.0973 0.0000 -SUM OVER M+Zeta+L 8.2441 8.2441 16.4883 0.0000 + fz^3 1 0.0329 0.0329 0.0659 -0.0000 + fxz^2 1 -0.0003 -0.0003 -0.0005 -0.0000 + fyz^2 1 -0.0003 -0.0003 -0.0005 -0.0000 + fzx^2-zy^2 1 0.3515 0.3515 0.7029 0.0000 + fxyz 1 0.0119 0.0119 0.0238 -0.0000 + fx^3-3*xy^2 1 0.0325 0.0325 0.0651 0.0000 + f3yx^2-y^3 1 0.0325 0.0325 0.0651 0.0000 + sum m 0.4608 0.4608 0.9216 0.0000 + sum mz 0.4608 0.4608 0.9216 0.0000 -Total Charge on atom: Fe 16.4883 -Total Magnetism on atom: Fe 0.0000 + sum lmz 8.2441 8.2441 16.4883 0.0000 + total charge on atom 1 16.4883 + total magnetism on atom 1 0.0000 -1 Zeta of Fe Spin 1 Spin 2 Sum Diff -s 0 0.8385 0.8385 1.6770 -0.0000 -s 1 0.5180 0.5180 1.0361 0.0000 -s 2 0.2561 0.2561 0.5121 -0.0000 -s 3 -0.0025 -0.0025 -0.0050 0.0000 -SUM OVER M+Zeta 1.6101 1.6101 3.2201 -0.0000 + ------------------ + Atom 2 is Fe + ------------------ + zeta spin1 spin2 sum diff + s 1 0.8385 0.8385 1.6770 -0.0000 + s 2 0.5180 0.5180 1.0361 0.0000 + s 3 0.2561 0.2561 0.5121 -0.0000 + s 4 -0.0025 -0.0025 -0.0050 0.0000 + sum mz 1.6101 1.6101 3.2201 -0.0000 -pz 0 0.1330 0.1330 0.2659 -0.0000 -px 0 0.1277 0.1277 0.2554 0.0000 -py 0 0.1277 0.1277 0.2554 0.0000 -SUM OVER M 0.3884 0.3884 0.7767 0.0000 -pz 1 0.9200 0.9200 1.8401 0.0000 -px 1 0.8966 0.8966 1.7932 0.0000 -py 1 0.8966 0.8966 1.7932 0.0000 -SUM OVER M 2.7132 2.7132 5.4264 0.0000 -SUM OVER M+Zeta 3.1016 3.1016 6.2031 0.0000 + pz 1 0.1330 0.1330 0.2659 -0.0000 + px 1 0.1277 0.1277 0.2554 0.0000 + py 1 0.1277 0.1277 0.2554 0.0000 + sum m 0.3884 0.3884 0.7767 0.0000 + pz 2 0.9200 0.9200 1.8401 0.0000 + px 2 0.8966 0.8966 1.7932 0.0000 + py 2 0.8966 0.8966 1.7932 0.0000 + sum m 2.7132 2.7132 5.4264 0.0000 + sum mz 3.1016 3.1016 6.2031 0.0000 -dz^2 0 0.0199 0.0199 0.0397 -0.0000 -dxz 0 0.8896 0.8896 1.7793 0.0000 -dyz 0 0.8896 0.8896 1.7793 0.0000 -dx^2-y^2 0 0.1493 0.1493 0.2987 -0.0000 -dxy 0 0.9083 0.9083 1.8167 0.0000 -SUM OVER M 2.8568 2.8568 5.7136 0.0000 -dz^2 1 0.0004 0.0004 0.0007 -0.0000 -dxz 1 0.0145 0.0145 0.0291 -0.0000 -dyz 1 0.0145 0.0145 0.0291 -0.0000 -dx^2-y^2 1 -0.0061 -0.0061 -0.0121 -0.0000 -dxy 1 0.0199 0.0199 0.0399 -0.0000 -SUM OVER M 0.0433 0.0433 0.0867 -0.0000 -SUM OVER M+Zeta 2.9001 2.9001 5.8003 -0.0000 + dz^2 1 0.0199 0.0199 0.0397 -0.0000 + dxz 1 0.8896 0.8896 1.7793 0.0000 + dyz 1 0.8896 0.8896 1.7793 0.0000 + dx^2-y^2 1 0.1493 0.1493 0.2987 -0.0000 + dxy 1 0.9083 0.9083 1.8167 0.0000 + sum m 2.8568 2.8568 5.7136 0.0000 + dz^2 2 0.0004 0.0004 0.0007 -0.0000 + dxz 2 0.0145 0.0145 0.0291 -0.0000 + dyz 2 0.0145 0.0145 0.0291 -0.0000 + dx^2-y^2 2 -0.0061 -0.0061 -0.0121 -0.0000 + dxy 2 0.0199 0.0199 0.0399 -0.0000 + sum m 0.0433 0.0433 0.0867 -0.0000 + sum mz 2.9001 2.9001 5.8003 -0.0000 -fz^3 0 0.0299 0.0299 0.0598 -0.0000 -fxz^2 0 0.0059 0.0059 0.0118 0.0000 -fyz^2 0 0.0059 0.0059 0.0118 0.0000 -fzx^2-zy^2 0 -0.0386 -0.0386 -0.0773 0.0000 -fxyz 0 0.0001 0.0001 0.0001 0.0000 -fx^3-3*xy^2 0 0.0705 0.0705 0.1410 0.0000 -f3yx^2-y^3 0 0.0705 0.0705 0.1410 0.0000 -SUM OVER M 0.1441 0.1441 0.2882 0.0000 -SUM OVER M+Zeta 0.1441 0.1441 0.2882 0.0000 + fz^3 1 0.0299 0.0299 0.0598 -0.0000 + fxz^2 1 0.0059 0.0059 0.0118 0.0000 + fyz^2 1 0.0059 0.0059 0.0118 0.0000 + fzx^2-zy^2 1 -0.0386 -0.0386 -0.0773 0.0000 + fxyz 1 0.0001 0.0001 0.0001 0.0000 + fx^3-3*xy^2 1 0.0705 0.0705 0.1410 0.0000 + f3yx^2-y^3 1 0.0705 0.0705 0.1410 0.0000 + sum m 0.1441 0.1441 0.2882 0.0000 + sum mz 0.1441 0.1441 0.2882 0.0000 -SUM OVER M+Zeta+L 7.7559 7.7559 15.5117 -0.0000 - -Total Charge on atom: Fe 15.5117 -Total Magnetism on atom: Fe -0.0000 + sum lmz 7.7559 7.7559 15.5117 -0.0000 + total charge on atom 2 15.5117 + total magnetism on atom 2 -0.0000 diff --git a/tests/03_NAO_multik/14_NO_KP_NC/mulliken.txt.ref b/tests/03_NAO_multik/14_NO_KP_NC/mulliken.txt.ref index 2322f10724..837fb51bfa 100644 --- a/tests/03_NAO_multik/14_NO_KP_NC/mulliken.txt.ref +++ b/tests/03_NAO_multik/14_NO_KP_NC/mulliken.txt.ref @@ -1,98 +1,103 @@ -STEP: 0 -CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM - Total charge: 32 -Decomposed Mulliken populations -0 Zeta of Fe Spin 1 Spin 2 Spin 3 Spin 4 -s 0 1.4819 -0.0042 -0.0000 0.0000 -s 1 1.1240 0.0128 0.0000 0.0000 -s 2 0.4194 -0.0019 0.0000 -0.0000 -s 3 -0.0253 0.0009 0.0000 -0.0000 -SUM OVER M+Zeta 3.0000 0.0075 -0.0000 0.0000 + --- Ionic Step 1 --- + Total charge 32 + Decomposed Mulliken population analysis for each atom + l and m from Ylm, z stands for zeta orbital -pz 0 0.2288 0.0004 0.0000 -0.0000 -px 0 0.2288 0.0004 0.0000 -0.0000 -py 0 0.2288 0.0004 0.0000 -0.0000 -SUM OVER M 0.6863 0.0011 0.0000 -0.0000 -pz 1 1.7550 0.0005 0.0000 0.0000 -px 1 1.7550 0.0005 0.0000 0.0000 -py 1 1.7550 0.0005 0.0000 0.0000 -SUM OVER M 5.2650 0.0016 0.0000 0.0000 -SUM OVER M+Zeta 5.9514 0.0026 0.0000 0.0000 + ------------------ + Atom 1 is Fe + ------------------ + zeta spin1 spin2 spin3 spin4 + s 1 1.4819 -0.0042 0.0000 -0.0000 + s 2 1.1240 0.0128 0.0000 -0.0000 + s 3 0.4194 -0.0019 -0.0000 -0.0000 + s 4 -0.0253 0.0009 0.0000 0.0000 + sum mz 3.0000 0.0075 -0.0000 -0.0000 -dz^2 0 1.8128 0.0191 0.0000 0.0000 -dxz 0 1.0631 0.3911 -0.0000 0.0000 -dyz 0 1.0631 0.3911 -0.0000 0.0000 -dx^2-y^2 0 1.8128 0.0191 0.0000 0.0000 -dxy 0 1.0631 0.3911 -0.0000 0.0000 -SUM OVER M 6.8147 1.2116 0.0000 0.0000 -dz^2 1 0.0040 0.0000 0.0000 0.0000 -dxz 1 0.0591 -0.0100 0.0000 0.0000 -dyz 1 0.0591 -0.0100 0.0000 0.0000 -dx^2-y^2 1 0.0040 0.0000 0.0000 0.0000 -dxy 1 0.0591 -0.0100 0.0000 0.0000 -SUM OVER M 0.1853 -0.0298 0.0000 0.0000 -SUM OVER M+Zeta 7.0000 1.1818 0.0000 0.0000 + pz 1 0.2288 0.0004 0.0000 -0.0000 + px 1 0.2288 0.0004 0.0000 -0.0000 + py 1 0.2288 0.0004 0.0000 -0.0000 + sum m 0.6863 0.0011 0.0000 -0.0000 + pz 2 1.7550 0.0005 0.0000 0.0000 + px 2 1.7550 0.0005 0.0000 0.0000 + py 2 1.7550 0.0005 0.0000 0.0000 + sum m 5.2650 0.0016 0.0000 0.0000 + sum mz 5.9514 0.0026 0.0000 -0.0000 -fz^3 0 0.0162 0.0017 0.0000 0.0000 -fxz^2 0 0.0061 0.0006 0.0000 0.0000 -fyz^2 0 0.0061 0.0006 0.0000 0.0000 -fzx^2-zy^2 0 0.0000 0.0000 0.0000 0.0000 -fxyz 0 0.0000 0.0000 0.0000 0.0000 -fx^3-3*xy^2 0 0.0101 0.0011 0.0000 0.0000 -f3yx^2-y^3 0 0.0101 0.0011 0.0000 0.0000 -SUM OVER M 0.0486 0.0051 0.0000 0.0000 -SUM OVER M+Zeta 0.0486 0.0051 0.0000 0.0000 + dz^2 1 1.8128 0.0191 -0.0000 -0.0000 + dxz 1 1.0631 0.3911 0.0000 0.0000 + dyz 1 1.0631 0.3911 0.0000 0.0000 + dx^2-y^2 1 1.8128 0.0191 -0.0000 -0.0000 + dxy 1 1.0631 0.3911 0.0000 0.0000 + sum m 6.8147 1.2116 -0.0000 -0.0000 + dz^2 2 0.0040 0.0000 0.0000 0.0000 + dxz 2 0.0591 -0.0100 0.0000 0.0000 + dyz 2 0.0591 -0.0100 0.0000 0.0000 + dx^2-y^2 2 0.0040 0.0000 0.0000 0.0000 + dxy 2 0.0591 -0.0100 0.0000 0.0000 + sum m 0.1853 -0.0298 0.0000 0.0000 + sum mz 7.0000 1.1818 -0.0000 -0.0000 -SUM OVER M+Zeta+L 16.0000 1.1970 0.0000 0.0000 + fz^3 1 0.0162 0.0017 0.0000 0.0000 + fxz^2 1 0.0061 0.0006 0.0000 0.0000 + fyz^2 1 0.0061 0.0006 0.0000 0.0000 + fzx^2-zy^2 1 0.0000 0.0000 0.0000 0.0000 + fxyz 1 0.0000 0.0000 0.0000 0.0000 + fx^3-3*xy^2 1 0.0101 0.0011 0.0000 0.0000 + f3yx^2-y^3 1 0.0101 0.0011 0.0000 0.0000 + sum m 0.0486 0.0051 0.0000 0.0000 + sum mz 0.0486 0.0051 0.0000 0.0000 -Total Charge on atom: Fe 16.0000 -Total Magnetism on atom: Fe 1.1970 0.0000 0.0000 + sum lmz 16.0000 1.1970 -0.0000 -0.0000 + total charge on atom 1 16.0000 + total magnetism on atom 1 1.1970 -0.0000 -0.0000 -1 Zeta of Fe Spin 1 Spin 2 Spin 3 Spin 4 -s 0 1.4819 0.0042 -0.0000 0.0000 -s 1 1.1240 -0.0128 0.0000 0.0000 -s 2 0.4194 0.0019 0.0000 -0.0000 -s 3 -0.0253 -0.0009 0.0000 -0.0000 -SUM OVER M+Zeta 3.0000 -0.0075 -0.0000 -0.0000 + ------------------ + Atom 2 is Fe + ------------------ + zeta spin1 spin2 spin3 spin4 + s 1 1.4819 0.0042 0.0000 0.0000 + s 2 1.1240 -0.0128 0.0000 0.0000 + s 3 0.4194 0.0019 0.0000 -0.0000 + s 4 -0.0253 -0.0009 0.0000 -0.0000 + sum mz 3.0000 -0.0075 0.0000 0.0000 -pz 0 0.2288 -0.0004 0.0000 -0.0000 -px 0 0.2288 -0.0004 0.0000 -0.0000 -py 0 0.2288 -0.0004 0.0000 -0.0000 -SUM OVER M 0.6863 -0.0011 0.0000 -0.0000 -pz 1 1.7550 -0.0005 0.0000 0.0000 -px 1 1.7550 -0.0005 0.0000 0.0000 -py 1 1.7550 -0.0005 0.0000 0.0000 -SUM OVER M 5.2650 -0.0016 0.0000 0.0000 -SUM OVER M+Zeta 5.9514 -0.0026 0.0000 -0.0000 + pz 1 0.2288 -0.0004 0.0000 0.0000 + px 1 0.2288 -0.0004 0.0000 0.0000 + py 1 0.2288 -0.0004 0.0000 0.0000 + sum m 0.6863 -0.0011 0.0000 0.0000 + pz 2 1.7550 -0.0005 0.0000 0.0000 + px 2 1.7550 -0.0005 0.0000 0.0000 + py 2 1.7550 -0.0005 0.0000 0.0000 + sum m 5.2650 -0.0016 0.0000 0.0000 + sum mz 5.9514 -0.0026 0.0000 0.0000 -dz^2 0 1.8128 -0.0191 0.0000 -0.0000 -dxz 0 1.0631 -0.3911 -0.0000 0.0000 -dyz 0 1.0631 -0.3911 -0.0000 0.0000 -dx^2-y^2 0 1.8128 -0.0191 0.0000 -0.0000 -dxy 0 1.0631 -0.3911 -0.0000 0.0000 -SUM OVER M 6.8147 -1.2116 0.0000 -0.0000 -dz^2 1 0.0040 -0.0000 0.0000 0.0000 -dxz 1 0.0591 0.0100 0.0000 0.0000 -dyz 1 0.0591 0.0100 0.0000 0.0000 -dx^2-y^2 1 0.0040 -0.0000 0.0000 0.0000 -dxy 1 0.0591 0.0100 0.0000 0.0000 -SUM OVER M 0.1853 0.0298 0.0000 0.0000 -SUM OVER M+Zeta 7.0000 -1.1818 0.0000 -0.0000 + dz^2 1 1.8128 -0.0191 -0.0000 0.0000 + dxz 1 1.0631 -0.3911 0.0000 -0.0000 + dyz 1 1.0631 -0.3911 0.0000 -0.0000 + dx^2-y^2 1 1.8128 -0.0191 -0.0000 0.0000 + dxy 1 1.0631 -0.3911 0.0000 -0.0000 + sum m 6.8147 -1.2116 -0.0000 0.0000 + dz^2 2 0.0040 -0.0000 0.0000 0.0000 + dxz 2 0.0591 0.0100 0.0000 0.0000 + dyz 2 0.0591 0.0100 0.0000 0.0000 + dx^2-y^2 2 0.0040 -0.0000 0.0000 0.0000 + dxy 2 0.0591 0.0100 0.0000 0.0000 + sum m 0.1853 0.0298 0.0000 0.0000 + sum mz 7.0000 -1.1818 -0.0000 0.0000 -fz^3 0 0.0162 -0.0017 0.0000 0.0000 -fxz^2 0 0.0061 -0.0006 0.0000 0.0000 -fyz^2 0 0.0061 -0.0006 0.0000 0.0000 -fzx^2-zy^2 0 0.0000 0.0000 0.0000 0.0000 -fxyz 0 0.0000 0.0000 0.0000 0.0000 -fx^3-3*xy^2 0 0.0101 -0.0011 0.0000 0.0000 -f3yx^2-y^3 0 0.0101 -0.0011 0.0000 0.0000 -SUM OVER M 0.0486 -0.0051 0.0000 0.0000 -SUM OVER M+Zeta 0.0486 -0.0051 0.0000 0.0000 + fz^3 1 0.0162 -0.0017 0.0000 -0.0000 + fxz^2 1 0.0061 -0.0006 0.0000 0.0000 + fyz^2 1 0.0061 -0.0006 0.0000 0.0000 + fzx^2-zy^2 1 0.0000 0.0000 0.0000 0.0000 + fxyz 1 0.0000 0.0000 0.0000 0.0000 + fx^3-3*xy^2 1 0.0101 -0.0011 0.0000 -0.0000 + f3yx^2-y^3 1 0.0101 -0.0011 0.0000 -0.0000 + sum m 0.0486 -0.0051 0.0000 -0.0000 + sum mz 0.0486 -0.0051 0.0000 -0.0000 -SUM OVER M+Zeta+L 16.0000 -1.1970 0.0000 -0.0000 - -Total Charge on atom: Fe 16.0000 -Total Magnetism on atom: Fe -1.1970 0.0000 -0.0000 + sum lmz 16.0000 -1.1970 -0.0000 0.0000 + total charge on atom 2 16.0000 + total magnetism on atom 2 -1.1970 -0.0000 0.0000 diff --git a/tests/03_NAO_multik/31_NO_KP_nupdown0/mulliken.txt.ref b/tests/03_NAO_multik/31_NO_KP_nupdown0/mulliken.txt.ref index 89b3f5b3ab..6b62c3db24 100644 --- a/tests/03_NAO_multik/31_NO_KP_nupdown0/mulliken.txt.ref +++ b/tests/03_NAO_multik/31_NO_KP_nupdown0/mulliken.txt.ref @@ -1,64 +1,69 @@ -STEP: 0 -CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM - Total charge of spin 1: 4.5 - Total charge of spin 2: 4.5 - Total charge: 9 -Decomposed Mulliken populations -0 Zeta of Si Spin 1 Spin 2 Sum Diff -s 0 0.6711 0.6711 1.3422 0.0000 -s 1 0.0029 0.0029 0.0058 -0.0000 -SUM OVER M+Zeta 0.6740 0.6740 1.3480 0.0000 + --- Ionic Step 1 --- + Total charge 9 + Total charge of spin1 4.5 + Total charge of spin2 4.5 + Decomposed Mulliken population analysis for each atom + l and m from Ylm, z stands for zeta orbital -pz 0 0.3982 0.3982 0.7964 -0.0000 -px 0 0.3836 0.3836 0.7673 -0.0000 -py 0 0.3836 0.3836 0.7673 -0.0000 -SUM OVER M 1.1655 1.1655 2.3310 -0.0000 -pz 1 0.0542 0.0542 0.1084 -0.0000 -px 1 0.0519 0.0519 0.1037 0.0000 -py 1 0.0519 0.0519 0.1037 0.0000 -SUM OVER M 0.1579 0.1579 0.3158 0.0000 -SUM OVER M+Zeta 1.3234 1.3234 2.6468 -0.0000 + ------------------ + Atom 1 is Si + ------------------ + zeta spin1 spin2 sum diff + s 1 0.6711 0.6711 1.3422 0.0000 + s 2 0.0029 0.0029 0.0058 -0.0000 + sum mz 0.6740 0.6740 1.3480 0.0000 -dz^2 0 0.0051 0.0051 0.0102 0.0000 -dxz 0 0.0814 0.0814 0.1629 0.0000 -dyz 0 0.0814 0.0814 0.1629 0.0000 -dx^2-y^2 0 0.0079 0.0079 0.0157 -0.0000 -dxy 0 0.0779 0.0779 0.1557 -0.0000 -SUM OVER M 0.2537 0.2537 0.5075 0.0000 -SUM OVER M+Zeta 0.2537 0.2537 0.5075 0.0000 + pz 1 0.3982 0.3982 0.7964 -0.0000 + px 1 0.3836 0.3836 0.7673 -0.0000 + py 1 0.3836 0.3836 0.7673 -0.0000 + sum m 1.1655 1.1655 2.3310 -0.0000 + pz 2 0.0542 0.0542 0.1084 -0.0000 + px 2 0.0519 0.0519 0.1037 0.0000 + py 2 0.0519 0.0519 0.1037 0.0000 + sum m 0.1579 0.1579 0.3158 0.0000 + sum mz 1.3234 1.3234 2.6468 -0.0000 -SUM OVER M+Zeta+L 2.2512 2.2512 4.5023 -0.0000 + dz^2 1 0.0051 0.0051 0.0102 0.0000 + dxz 1 0.0814 0.0814 0.1629 0.0000 + dyz 1 0.0814 0.0814 0.1629 0.0000 + dx^2-y^2 1 0.0079 0.0079 0.0157 -0.0000 + dxy 1 0.0779 0.0779 0.1557 -0.0000 + sum m 0.2537 0.2537 0.5075 0.0000 + sum mz 0.2537 0.2537 0.5075 0.0000 -Total Charge on atom: Si 4.5023 -Total Magnetism on atom: Si -0.0000 + sum lmz 2.2512 2.2512 4.5023 -0.0000 + total charge on atom 1 4.5023 + total magnetism on atom 1 -0.0000 -1 Zeta of Si Spin 1 Spin 2 Sum Diff -s 0 0.6704 0.6704 1.3407 0.0000 -s 1 0.0021 0.0021 0.0041 -0.0000 -SUM OVER M+Zeta 0.6724 0.6724 1.3449 0.0000 + ------------------ + Atom 2 is Si + ------------------ + zeta spin1 spin2 sum diff + s 1 0.6704 0.6704 1.3407 0.0000 + s 2 0.0021 0.0021 0.0041 -0.0000 + sum mz 0.6724 0.6724 1.3449 0.0000 -pz 0 0.3958 0.3958 0.7917 -0.0000 -px 0 0.3828 0.3828 0.7657 -0.0000 -py 0 0.3828 0.3828 0.7657 -0.0000 -SUM OVER M 1.1615 1.1615 2.3230 -0.0000 -pz 1 0.0548 0.0548 0.1095 -0.0000 -px 1 0.0527 0.0527 0.1055 0.0000 -py 1 0.0527 0.0527 0.1055 0.0000 -SUM OVER M 0.1602 0.1602 0.3205 0.0000 -SUM OVER M+Zeta 1.3217 1.3217 2.6435 -0.0000 + pz 1 0.3958 0.3958 0.7917 -0.0000 + px 1 0.3828 0.3828 0.7657 -0.0000 + py 1 0.3828 0.3828 0.7657 -0.0000 + sum m 1.1615 1.1615 2.3230 -0.0000 + pz 2 0.0548 0.0548 0.1095 -0.0000 + px 2 0.0527 0.0527 0.1055 0.0000 + py 2 0.0527 0.0527 0.1055 0.0000 + sum m 0.1602 0.1602 0.3205 0.0000 + sum mz 1.3217 1.3217 2.6435 -0.0000 -dz^2 0 0.0051 0.0051 0.0103 0.0000 -dxz 0 0.0817 0.0817 0.1634 0.0000 -dyz 0 0.0817 0.0817 0.1634 0.0000 -dx^2-y^2 0 0.0079 0.0079 0.0158 -0.0000 -dxy 0 0.0783 0.0783 0.1565 -0.0000 -SUM OVER M 0.2547 0.2547 0.5093 0.0000 -SUM OVER M+Zeta 0.2547 0.2547 0.5093 0.0000 + dz^2 1 0.0051 0.0051 0.0103 0.0000 + dxz 1 0.0817 0.0817 0.1634 0.0000 + dyz 1 0.0817 0.0817 0.1634 0.0000 + dx^2-y^2 1 0.0079 0.0079 0.0158 -0.0000 + dxy 1 0.0783 0.0783 0.1565 -0.0000 + sum m 0.2547 0.2547 0.5093 0.0000 + sum mz 0.2547 0.2547 0.5093 0.0000 -SUM OVER M+Zeta+L 2.2488 2.2488 4.4977 0.0000 - -Total Charge on atom: Si 4.4977 -Total Magnetism on atom: Si 0.0000 + sum lmz 2.2488 2.2488 4.4977 0.0000 + total charge on atom 2 4.4977 + total magnetism on atom 2 0.0000 diff --git a/tests/03_NAO_multik/36_NO_KP_MU/mulliken.txt.ref b/tests/03_NAO_multik/36_NO_KP_MU/mulliken.txt.ref index 32e657b09e..54b2d9a58c 100644 --- a/tests/03_NAO_multik/36_NO_KP_MU/mulliken.txt.ref +++ b/tests/03_NAO_multik/36_NO_KP_MU/mulliken.txt.ref @@ -1,36 +1,41 @@ -STEP: 0 -CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM - Total charge: 2 -Decomposed Mulliken populations -0 Zeta of H Spin 1 -s 0 0.9980 -s 1 -0.0051 -SUM OVER M+Zeta 0.9929 - -pz 0 0.0071 -px 0 0.0000 -py 0 0.0000 -SUM OVER M 0.0071 -SUM OVER M+Zeta 0.0071 - -SUM OVER M+Zeta+L 1.0000 - -Total Charge on atom: H 1.0000 - - -1 Zeta of H Spin 1 -s 0 0.9980 -s 1 -0.0051 -SUM OVER M+Zeta 0.9929 - -pz 0 0.0071 -px 0 0.0000 -py 0 0.0000 -SUM OVER M 0.0071 -SUM OVER M+Zeta 0.0071 - -SUM OVER M+Zeta+L 1.0000 - -Total Charge on atom: H 1.0000 - + --- Ionic Step 1 --- + Total charge 2 + Decomposed Mulliken population analysis for each atom + l and m from Ylm, z stands for zeta orbital + + ------------------ + Atom 1 is H + ------------------ + zeta spin1 + s 1 0.9980 + s 2 -0.0051 + sum mz 0.9929 + + pz 1 0.0071 + px 1 0.0000 + py 1 0.0000 + sum m 0.0071 + sum mz 0.0071 + + sum lmz 1.0000 + + total charge on atom 1 1.0000 + + ------------------ + Atom 2 is H + ------------------ + zeta spin1 + s 1 0.9980 + s 2 -0.0051 + sum mz 0.9929 + + pz 1 0.0071 + px 1 0.0000 + py 1 0.0000 + sum m 0.0071 + sum mz 0.0071 + + sum lmz 1.0000 + + total charge on atom 2 1.0000 diff --git a/tests/03_NAO_multik/37_NO_KP_MU_nscf/mulliken.txt.ref b/tests/03_NAO_multik/37_NO_KP_MU_nscf/mulliken.txt.ref index 0d258f425a..63c759e0d5 100644 --- a/tests/03_NAO_multik/37_NO_KP_MU_nscf/mulliken.txt.ref +++ b/tests/03_NAO_multik/37_NO_KP_MU_nscf/mulliken.txt.ref @@ -1,36 +1,41 @@ -STEP: 0 -CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM - Total charge: 2 -Decomposed Mulliken populations -0 Zeta of H Spin 1 -s 0 1.6850 -s 1 -0.6850 -SUM OVER M+Zeta 1.0000 - -pz 0 0.0000 -px 0 0.0000 -py 0 0.0000 -SUM OVER M 0.0000 -SUM OVER M+Zeta 0.0000 - -SUM OVER M+Zeta+L 1.0000 - -Total Charge on atom: H 1.0000 - - -1 Zeta of H Spin 1 -s 0 1.6850 -s 1 -0.6850 -SUM OVER M+Zeta 1.0000 - -pz 0 0.0000 -px 0 0.0000 -py 0 0.0000 -SUM OVER M 0.0000 -SUM OVER M+Zeta 0.0000 - -SUM OVER M+Zeta+L 1.0000 - -Total Charge on atom: H 1.0000 - + --- Ionic Step 1 --- + Total charge 2 + Decomposed Mulliken population analysis for each atom + l and m from Ylm, z stands for zeta orbital + + ------------------ + Atom 1 is H + ------------------ + zeta spin1 + s 1 1.6850 + s 2 -0.6850 + sum mz 1.0000 + + pz 1 0.0000 + px 1 0.0000 + py 1 0.0000 + sum m 0.0000 + sum mz 0.0000 + + sum lmz 1.0000 + + total charge on atom 1 1.0000 + + ------------------ + Atom 2 is H + ------------------ + zeta spin1 + s 1 1.6850 + s 2 -0.6850 + sum mz 1.0000 + + pz 1 0.0000 + px 1 0.0000 + py 1 0.0000 + sum m 0.0000 + sum mz 0.0000 + + sum lmz 1.0000 + + total charge on atom 2 1.0000