diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index d22867cd7e..090cc61f92 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -2133,12 +2133,12 @@ These variables are used to control the output of properties. - **Availability**: Only for Kohn-Sham DFT and Orbital Free DFT. - **Description**: Whether to output the electron localization function (ELF) in the folder `OUT.${suffix}`. The files are named as - nspin = 1: - - ELF.cube: ${\rm{ELF}} = \frac{1}{1+\chi^2}$, $\chi = \frac{\frac{1}{2}\sum_{i}{f_i |\nabla\psi_{i}|^2} - \frac{|\nabla\rho|^2}{8\rho}}{\frac{3}{10}(3\pi^2)^{2/3}\rho^{5/3}}$; + - elf.cube: ${\rm{ELF}} = \frac{1}{1+\chi^2}$, $\chi = \frac{\frac{1}{2}\sum_{i}{f_i |\nabla\psi_{i}|^2} - \frac{|\nabla\rho|^2}{8\rho}}{\frac{3}{10}(3\pi^2)^{2/3}\rho^{5/3}}$; - nspin = 2: - - ELF_SPIN1.cube, ELF_SPIN2.cube: ${\rm{ELF}}_\sigma = \frac{1}{1+\chi_\sigma^2}$, $\chi_\sigma = \frac{\frac{1}{2}\sum_{i}{f_i |\nabla\psi_{i,\sigma}|^2} - \frac{|\nabla\rho_\sigma|^2}{8\rho_\sigma}}{\frac{3}{10}(6\pi^2)^{2/3}\rho_\sigma^{5/3}}$; - - ELF.cube: ${\rm{ELF}} = \frac{1}{1+\chi^2}$, $\chi = \frac{\frac{1}{2}\sum_{i,\sigma}{f_i |\nabla\psi_{i,\sigma}|^2} - \sum_{\sigma}{\frac{|\nabla\rho_\sigma|^2}{8\rho_\sigma}}}{\sum_{\sigma}{\frac{3}{10}(6\pi^2)^{2/3}\rho_\sigma^{5/3}}}$; + - elf1.cube, elf2.cube: ${\rm{ELF}}_\sigma = \frac{1}{1+\chi_\sigma^2}$, $\chi_\sigma = \frac{\frac{1}{2}\sum_{i}{f_i |\nabla\psi_{i,\sigma}|^2} - \frac{|\nabla\rho_\sigma|^2}{8\rho_\sigma}}{\frac{3}{10}(6\pi^2)^{2/3}\rho_\sigma^{5/3}}$; + - elf.cube: ${\rm{ELF}} = \frac{1}{1+\chi^2}$, $\chi = \frac{\frac{1}{2}\sum_{i,\sigma}{f_i |\nabla\psi_{i,\sigma}|^2} - \sum_{\sigma}{\frac{|\nabla\rho_\sigma|^2}{8\rho_\sigma}}}{\sum_{\sigma}{\frac{3}{10}(6\pi^2)^{2/3}\rho_\sigma^{5/3}}}$; - nspin = 4 (noncollinear): - - ELF0.cube, ELF1.cube, ELF2.cube, ELF3.cube: ELF for each Pauli matrix component. Component 0 represents the total charge density, while components 1-3 represent the magnetization in x, y, and z directions respectively. Each component is calculated as ${\rm{ELF}}_i = \frac{1}{1+\chi_i^2}$, where $\chi_i = \frac{\tau_i - \tau_{vW,i}}{\tau_{TF,i}}$, with $\tau_i$ being the kinetic energy density, $\tau_{vW,i} = \frac{1}{2}|\nabla\sqrt{\rho_i}|^2$ the von Weizsäcker kinetic energy density, and $\tau_{TF,i} = \frac{3}{10}(3\pi^2)^{2/3}\rho_i^{5/3}$ the Thomas-Fermi kinetic energy density. + - elf.cube: ELF for total charge density, ${\rm{ELF}} = \frac{1}{1+\chi^2}$, $\chi = \frac{\frac{1}{2}\sum_{i}{f_i |\nabla\psi_{i}|^2} - \frac{|\nabla\rho|^2}{8\rho}}{\frac{3}{10}(3\pi^2)^{2/3}\rho^{5/3}}$ The second integer controls the precision of the kinetic energy density output, if not given, will use `3` as default. For purpose restarting from this file and other high-precision involved calculation, recommend to use `10`. diff --git a/source/source_io/read_input_item_output.cpp b/source/source_io/read_input_item_output.cpp index 1ce9d63371..dce309772c 100644 --- a/source/source_io/read_input_item_output.cpp +++ b/source/source_io/read_input_item_output.cpp @@ -564,10 +564,6 @@ void ReadInput::item_output() { ModuleBase::WARNING_QUIT("ReadInput", "ELF is only aviailable for ksdft and ofdft"); } - if (para.input.out_elf[0] > 0 && para.input.nspin == 4) - { - ModuleBase::WARNING_QUIT("ReadInput", "ELF is not aviailable for nspin = 4"); - } }; sync_intvec(input.out_elf, 2, 0); this->add_item(item); diff --git a/source/source_io/write_elf.cpp b/source/source_io/write_elf.cpp index bcb694609c..b6ba94f78e 100644 --- a/source/source_io/write_elf.cpp +++ b/source/source_io/write_elf.cpp @@ -18,12 +18,20 @@ void write_elf( const UnitCell* ucell_, const int& precision) { - std::vector> elf(nspin, std::vector(rho_basis->nrxx, 0.)); + // For nspin = 4, we only calculate the total ELF using the rho_total and tau_total, + // containing in the first channel of rho and tau. + // What's more, we have not introduced the U(1) and SU(2) gauge invariance corrections + // proposed by Desmarais J K, Vignale G, Bencheikh K, et al. Physical Review Letters, 2024, 133(13): 136401, + // where the current density is also included in the ELF calculation. + + int nspin_eff = (nspin == 4) ? 1 : nspin; + + std::vector> elf(nspin_eff, std::vector(rho_basis->nrxx, 0.)); // 1) calculate the kinetic energy density of vW KEDF - std::vector> tau_vw(nspin, std::vector(rho_basis->nrxx, 0.)); + std::vector> tau_vw(nspin_eff, std::vector(rho_basis->nrxx, 0.)); std::vector phi(rho_basis->nrxx, 0.); // phi = sqrt(rho) - for (int is = 0; is < nspin; ++is) + for (int is = 0; is < nspin_eff; ++is) { for (int ir = 0; ir < rho_basis->nrxx; ++ir) { @@ -54,37 +62,34 @@ void write_elf( } // 2) calculate the kinetic energy density of TF KEDF - std::vector> tau_TF(nspin, std::vector(rho_basis->nrxx, 0.)); + std::vector> tau_TF(nspin_eff, std::vector(rho_basis->nrxx, 0.)); const double c_tf = 3.0 / 10.0 * std::pow(3 * std::pow(M_PI, 2.0), 2.0 / 3.0) * 2.0; // 10/3*(3*pi^2)^{2/3}, multiply by 2 to convert unit from Hartree to Ry, finally in Ry*Bohr^(-2) - if (nspin == 1) + if (nspin == 1 || nspin == 4) { for (int ir = 0; ir < rho_basis->nrxx; ++ir) { - tau_TF[0][ir] = c_tf * std::pow(rho[0][ir], 5.0 / 3.0); - } - } - else if (nspin == 2) - { - for (int is = 0; is < nspin; ++is) - { - for (int ir = 0; ir < rho_basis->nrxx; ++ir) + if (rho[0][ir] > 0.0) { - tau_TF[is][ir] = 0.5 * c_tf * std::pow(2.0 * rho[is][ir], 5.0 / 3.0); + tau_TF[0][ir] = c_tf * std::pow(rho[0][ir], 5.0 / 3.0); + } + else + { + tau_TF[0][ir] = 0.0; } } } - else if (nspin == 4) + else if (nspin == 2) { + // the spin-scaling law: tau_TF[rho_up, rho_dn] = 1/2 * (tau_TF[2*rho_up] + tau_TF[2*rho_dn]) for (int is = 0; is < nspin; ++is) { for (int ir = 0; ir < rho_basis->nrxx; ++ir) { - // Handle negative densities for numerical stability if (rho[is][ir] > 0.0) { - tau_TF[is][ir] = c_tf * std::pow(rho[is][ir], 5.0 / 3.0); + tau_TF[is][ir] = 0.5 * c_tf * std::pow(2.0 * rho[is][ir], 5.0 / 3.0); } else { @@ -96,7 +101,7 @@ void write_elf( // 3) calculate the enhancement factor F = (tau_KS - tau_vw) / tau_TF, and then ELF = 1 / (1 + F^2) double eps = 1.0e-5; // suppress the numerical instability in LCAO (Ref: Acta Phys. -Chim. Sin. 2011, 27(12), 2786-2792. doi: 10.3866/PKU.WHXB20112786) - for (int is = 0; is < nspin; ++is) + for (int is = 0; is < nspin_eff; ++is) { for (int ir = 0; ir < rho_basis->nrxx; ++ir) { @@ -116,7 +121,7 @@ void write_elf( double ef_tmp = 0.0; int out_fermi = 0; - if (nspin == 1) + if (nspin == 1 || nspin == 4) { std::string fn = out_dir + "/elf.cube"; @@ -174,25 +179,5 @@ void write_elf( precision, out_fermi); } - else if (nspin == 4) - { - for (int is = 0; is < nspin; ++is) - { - std::string fn = out_dir + "/elf" + std::to_string(is) + ".cube"; - - int ispin = is; - - ModuleIO::write_vdata_palgrid(pgrid, - elf[is].data(), - ispin, - nspin, - istep_in, - fn, - ef_tmp, - ucell_, - precision, - out_fermi); - } - } } } diff --git a/tests/03_NAO_multik/63_NO_KP_out_elf/INPUT b/tests/03_NAO_multik/63_NO_KP_out_elf/INPUT new file mode 100644 index 0000000000..6f61b6ba1a --- /dev/null +++ b/tests/03_NAO_multik/63_NO_KP_out_elf/INPUT @@ -0,0 +1,28 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf + +nbands 20 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB + +#Parameters (2.Iteration) +ecutwfc 5 +scf_thr 1e-7 +scf_nmax 100 + +nspin 4 +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type plain +mixing_beta 0.7 +mixing_gg0 0.0 + +out_elf 1 diff --git a/tests/03_NAO_multik/63_NO_KP_out_elf/KPT b/tests/03_NAO_multik/63_NO_KP_out_elf/KPT new file mode 100644 index 0000000000..e769af7638 --- /dev/null +++ b/tests/03_NAO_multik/63_NO_KP_out_elf/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 1 1 0 0 0 diff --git a/tests/03_NAO_multik/63_NO_KP_out_elf/README b/tests/03_NAO_multik/63_NO_KP_out_elf/README new file mode 100644 index 0000000000..d79ca6f30b --- /dev/null +++ b/tests/03_NAO_multik/63_NO_KP_out_elf/README @@ -0,0 +1 @@ +test out_elf for nspin=4 diff --git a/tests/03_NAO_multik/63_NO_KP_out_elf/STRU b/tests/03_NAO_multik/63_NO_KP_out_elf/STRU new file mode 100644 index 0000000000..40f8c4857a --- /dev/null +++ b/tests/03_NAO_multik/63_NO_KP_out_elf/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +C 12.0 C_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +C_gga_8au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.89035917 + +LATTICE_VECTORS +4.0 0.0 0.0 #latvec3 +0.0 4.0 0.0 +0.0 0.0 4.0 + +ATOMIC_POSITIONS +Direct + +C #label +0 #magnetism +1 #number of atoms +0.0 0.0000000000000000 0.0000000000000000 1 1 1 + diff --git a/tests/03_NAO_multik/63_NO_KP_out_elf/refelf.cube b/tests/03_NAO_multik/63_NO_KP_out_elf/refelf.cube new file mode 100644 index 0000000000..470588e8b5 --- /dev/null +++ b/tests/03_NAO_multik/63_NO_KP_out_elf/refelf.cube @@ -0,0 +1,295 @@ +STEP: 0 Cubefile created from ABACUS. Inner loop is z, followed by y and x +4 (nspin) +1 0.0 0.0 0.0 +12 0.630120 0.000000 0.000000 +12 0.000000 0.630120 0.000000 +12 0.000000 0.000000 0.630120 + 6 4.000000 0.000000 0.000000 0.000000 + 4.485e-02 1.509e-01 9.975e-01 8.082e-02 1.589e-02 1.478e-03 + 5.736e-04 1.478e-03 1.589e-02 8.082e-02 9.975e-01 1.509e-01 + 1.509e-01 3.764e-01 7.635e-01 6.868e-02 5.471e-02 1.544e-02 + 6.055e-07 1.544e-02 5.471e-02 6.868e-02 7.635e-01 3.764e-01 + 9.975e-01 7.635e-01 9.510e-01 7.489e-03 3.927e-03 3.699e-05 + 3.190e-04 3.699e-05 3.927e-03 7.489e-03 9.510e-01 7.635e-01 + 8.082e-02 6.868e-02 7.489e-03 9.488e-02 2.017e-03 1.419e-07 + 3.688e-04 1.419e-07 2.017e-03 9.488e-02 7.489e-03 6.868e-02 + 1.589e-02 5.471e-02 3.927e-03 2.017e-03 9.237e-11 3.368e-02 + 1.140e-04 3.368e-02 9.237e-11 2.017e-03 3.927e-03 5.471e-02 + 1.478e-03 1.544e-02 3.699e-05 1.419e-07 3.368e-02 9.707e-05 + 0.000e+00 9.707e-05 3.368e-02 1.419e-07 3.699e-05 1.544e-02 + 5.736e-04 6.055e-07 3.190e-04 3.688e-04 1.140e-04 0.000e+00 + 0.000e+00 0.000e+00 1.140e-04 3.688e-04 3.190e-04 6.055e-07 + 1.478e-03 1.544e-02 3.699e-05 1.419e-07 3.368e-02 9.707e-05 + 0.000e+00 9.707e-05 3.368e-02 1.419e-07 3.699e-05 1.544e-02 + 1.589e-02 5.471e-02 3.927e-03 2.017e-03 9.237e-11 3.368e-02 + 1.140e-04 3.368e-02 9.237e-11 2.017e-03 3.927e-03 5.471e-02 + 8.082e-02 6.868e-02 7.489e-03 9.488e-02 2.017e-03 1.419e-07 + 3.688e-04 1.419e-07 2.017e-03 9.488e-02 7.489e-03 6.868e-02 + 9.975e-01 7.635e-01 9.510e-01 7.489e-03 3.927e-03 3.699e-05 + 3.190e-04 3.699e-05 3.927e-03 7.489e-03 9.510e-01 7.635e-01 + 1.509e-01 3.764e-01 7.635e-01 6.868e-02 5.471e-02 1.544e-02 + 6.055e-07 1.544e-02 5.471e-02 6.868e-02 7.635e-01 3.764e-01 + 1.509e-01 3.764e-01 7.635e-01 6.868e-02 5.471e-02 1.544e-02 + 6.055e-07 1.544e-02 5.471e-02 6.868e-02 7.635e-01 3.764e-01 + 3.764e-01 7.933e-01 5.081e-01 6.566e-02 7.184e-03 1.439e-06 + 0.000e+00 1.439e-06 7.184e-03 6.566e-02 5.081e-01 7.933e-01 + 7.635e-01 5.081e-01 5.054e-01 2.038e-02 2.287e-03 0.000e+00 + 2.610e-04 0.000e+00 2.287e-03 2.038e-02 5.054e-01 5.081e-01 + 6.868e-02 6.566e-02 2.038e-02 1.182e-02 1.111e-03 0.000e+00 + 2.192e-04 0.000e+00 1.111e-03 1.182e-02 2.038e-02 6.566e-02 + 5.471e-02 7.184e-03 2.287e-03 1.111e-03 1.433e-03 1.332e-07 + 0.000e+00 1.332e-07 1.433e-03 1.111e-03 2.287e-03 7.184e-03 + 1.544e-02 1.439e-06 0.000e+00 0.000e+00 1.332e-07 1.549e-04 + 4.913e-05 1.549e-04 1.332e-07 0.000e+00 0.000e+00 1.439e-06 + 6.055e-07 0.000e+00 2.610e-04 2.192e-04 0.000e+00 4.913e-05 + 0.000e+00 4.913e-05 0.000e+00 2.192e-04 2.610e-04 0.000e+00 + 1.544e-02 1.439e-06 0.000e+00 0.000e+00 1.332e-07 1.549e-04 + 4.913e-05 1.549e-04 1.332e-07 0.000e+00 0.000e+00 1.439e-06 + 5.471e-02 7.184e-03 2.287e-03 1.111e-03 1.433e-03 1.332e-07 + 0.000e+00 1.332e-07 1.433e-03 1.111e-03 2.287e-03 7.184e-03 + 6.868e-02 6.566e-02 2.038e-02 1.182e-02 1.111e-03 0.000e+00 + 2.192e-04 0.000e+00 1.111e-03 1.182e-02 2.038e-02 6.566e-02 + 7.635e-01 5.081e-01 5.054e-01 2.038e-02 2.287e-03 0.000e+00 + 2.610e-04 0.000e+00 2.287e-03 2.038e-02 5.054e-01 5.081e-01 + 3.764e-01 7.933e-01 5.081e-01 6.566e-02 7.184e-03 1.439e-06 + 0.000e+00 1.439e-06 7.184e-03 6.566e-02 5.081e-01 7.933e-01 + 9.975e-01 7.635e-01 9.510e-01 7.489e-03 3.927e-03 3.699e-05 + 3.190e-04 3.699e-05 3.927e-03 7.489e-03 9.510e-01 7.635e-01 + 7.635e-01 5.081e-01 5.054e-01 2.038e-02 2.287e-03 0.000e+00 + 2.610e-04 0.000e+00 2.287e-03 2.038e-02 5.054e-01 5.081e-01 + 9.510e-01 5.054e-01 4.380e-03 8.176e-01 1.579e-03 0.000e+00 + 4.735e-04 0.000e+00 1.579e-03 8.176e-01 4.380e-03 5.054e-01 + 7.489e-03 2.038e-02 8.176e-01 3.283e-03 1.333e-04 0.000e+00 + 2.131e-04 0.000e+00 1.333e-04 3.283e-03 8.176e-01 2.038e-02 + 3.927e-03 2.287e-03 1.579e-03 1.333e-04 3.439e-04 2.366e-04 + 0.000e+00 2.366e-04 3.439e-04 1.333e-04 1.579e-03 2.287e-03 + 3.699e-05 0.000e+00 0.000e+00 0.000e+00 2.366e-04 1.055e-04 + 0.000e+00 1.055e-04 2.366e-04 0.000e+00 0.000e+00 0.000e+00 + 3.190e-04 2.610e-04 4.735e-04 2.131e-04 0.000e+00 0.000e+00 + 1.909e-06 0.000e+00 0.000e+00 2.131e-04 4.735e-04 2.610e-04 + 3.699e-05 0.000e+00 0.000e+00 0.000e+00 2.366e-04 1.055e-04 + 0.000e+00 1.055e-04 2.366e-04 0.000e+00 0.000e+00 0.000e+00 + 3.927e-03 2.287e-03 1.579e-03 1.333e-04 3.439e-04 2.366e-04 + 0.000e+00 2.366e-04 3.439e-04 1.333e-04 1.579e-03 2.287e-03 + 7.489e-03 2.038e-02 8.176e-01 3.283e-03 1.333e-04 0.000e+00 + 2.131e-04 0.000e+00 1.333e-04 3.283e-03 8.176e-01 2.038e-02 + 9.510e-01 5.054e-01 4.380e-03 8.176e-01 1.579e-03 0.000e+00 + 4.735e-04 0.000e+00 1.579e-03 8.176e-01 4.380e-03 5.054e-01 + 7.635e-01 5.081e-01 5.054e-01 2.038e-02 2.287e-03 0.000e+00 + 2.610e-04 0.000e+00 2.287e-03 2.038e-02 5.054e-01 5.081e-01 + 8.082e-02 6.868e-02 7.489e-03 9.488e-02 2.017e-03 1.419e-07 + 3.688e-04 1.419e-07 2.017e-03 9.488e-02 7.489e-03 6.868e-02 + 6.868e-02 6.566e-02 2.038e-02 1.182e-02 1.111e-03 0.000e+00 + 2.192e-04 0.000e+00 1.111e-03 1.182e-02 2.038e-02 6.566e-02 + 7.489e-03 2.038e-02 8.176e-01 3.283e-03 1.333e-04 0.000e+00 + 2.131e-04 0.000e+00 1.333e-04 3.283e-03 8.176e-01 2.038e-02 + 9.488e-02 1.182e-02 3.283e-03 4.084e-04 0.000e+00 8.567e-04 + 1.907e-04 8.567e-04 0.000e+00 4.084e-04 3.283e-03 1.182e-02 + 2.017e-03 1.111e-03 1.333e-04 0.000e+00 1.924e-04 1.041e-04 + 0.000e+00 1.041e-04 1.924e-04 0.000e+00 1.333e-04 1.111e-03 + 1.419e-07 0.000e+00 0.000e+00 8.567e-04 1.041e-04 5.037e-05 + 0.000e+00 5.037e-05 1.041e-04 8.567e-04 0.000e+00 0.000e+00 + 3.688e-04 2.192e-04 2.131e-04 1.907e-04 0.000e+00 0.000e+00 + 0.000e+00 0.000e+00 0.000e+00 1.907e-04 2.131e-04 2.192e-04 + 1.419e-07 0.000e+00 0.000e+00 8.567e-04 1.041e-04 5.037e-05 + 0.000e+00 5.037e-05 1.041e-04 8.567e-04 0.000e+00 0.000e+00 + 2.017e-03 1.111e-03 1.333e-04 0.000e+00 1.924e-04 1.041e-04 + 0.000e+00 1.041e-04 1.924e-04 0.000e+00 1.333e-04 1.111e-03 + 9.488e-02 1.182e-02 3.283e-03 4.084e-04 0.000e+00 8.567e-04 + 1.907e-04 8.567e-04 0.000e+00 4.084e-04 3.283e-03 1.182e-02 + 7.489e-03 2.038e-02 8.176e-01 3.283e-03 1.333e-04 0.000e+00 + 2.131e-04 0.000e+00 1.333e-04 3.283e-03 8.176e-01 2.038e-02 + 6.868e-02 6.566e-02 2.038e-02 1.182e-02 1.111e-03 0.000e+00 + 2.192e-04 0.000e+00 1.111e-03 1.182e-02 2.038e-02 6.566e-02 + 1.589e-02 5.471e-02 3.927e-03 2.017e-03 9.237e-11 3.368e-02 + 1.140e-04 3.368e-02 9.237e-11 2.017e-03 3.927e-03 5.471e-02 + 5.471e-02 7.184e-03 2.287e-03 1.111e-03 1.433e-03 1.332e-07 + 0.000e+00 1.332e-07 1.433e-03 1.111e-03 2.287e-03 7.184e-03 + 3.927e-03 2.287e-03 1.579e-03 1.333e-04 3.439e-04 2.366e-04 + 0.000e+00 2.366e-04 3.439e-04 1.333e-04 1.579e-03 2.287e-03 + 2.017e-03 1.111e-03 1.333e-04 0.000e+00 1.924e-04 1.041e-04 + 0.000e+00 1.041e-04 1.924e-04 0.000e+00 1.333e-04 1.111e-03 + 9.237e-11 1.433e-03 3.439e-04 1.924e-04 9.639e-05 0.000e+00 + 0.000e+00 0.000e+00 9.639e-05 1.924e-04 3.439e-04 1.433e-03 + 3.368e-02 1.332e-07 2.366e-04 1.041e-04 0.000e+00 0.000e+00 + 3.073e-05 0.000e+00 0.000e+00 1.041e-04 2.366e-04 1.332e-07 + 1.140e-04 0.000e+00 0.000e+00 0.000e+00 0.000e+00 3.073e-05 + 1.965e-04 3.073e-05 0.000e+00 0.000e+00 0.000e+00 0.000e+00 + 3.368e-02 1.332e-07 2.366e-04 1.041e-04 0.000e+00 0.000e+00 + 3.073e-05 0.000e+00 0.000e+00 1.041e-04 2.366e-04 1.332e-07 + 9.237e-11 1.433e-03 3.439e-04 1.924e-04 9.639e-05 0.000e+00 + 0.000e+00 0.000e+00 9.639e-05 1.924e-04 3.439e-04 1.433e-03 + 2.017e-03 1.111e-03 1.333e-04 0.000e+00 1.924e-04 1.041e-04 + 0.000e+00 1.041e-04 1.924e-04 0.000e+00 1.333e-04 1.111e-03 + 3.927e-03 2.287e-03 1.579e-03 1.333e-04 3.439e-04 2.366e-04 + 0.000e+00 2.366e-04 3.439e-04 1.333e-04 1.579e-03 2.287e-03 + 5.471e-02 7.184e-03 2.287e-03 1.111e-03 1.433e-03 1.332e-07 + 0.000e+00 1.332e-07 1.433e-03 1.111e-03 2.287e-03 7.184e-03 + 1.478e-03 1.544e-02 3.699e-05 1.419e-07 3.368e-02 9.707e-05 + 0.000e+00 9.707e-05 3.368e-02 1.419e-07 3.699e-05 1.544e-02 + 1.544e-02 1.439e-06 0.000e+00 0.000e+00 1.332e-07 1.549e-04 + 4.913e-05 1.549e-04 1.332e-07 0.000e+00 0.000e+00 1.439e-06 + 3.699e-05 0.000e+00 0.000e+00 0.000e+00 2.366e-04 1.055e-04 + 0.000e+00 1.055e-04 2.366e-04 0.000e+00 0.000e+00 0.000e+00 + 1.419e-07 0.000e+00 0.000e+00 8.567e-04 1.041e-04 5.037e-05 + 0.000e+00 5.037e-05 1.041e-04 8.567e-04 0.000e+00 0.000e+00 + 3.368e-02 1.332e-07 2.366e-04 1.041e-04 0.000e+00 0.000e+00 + 3.073e-05 0.000e+00 0.000e+00 1.041e-04 2.366e-04 1.332e-07 + 9.707e-05 1.549e-04 1.055e-04 5.037e-05 0.000e+00 0.000e+00 + 2.542e-05 0.000e+00 0.000e+00 5.037e-05 1.055e-04 1.549e-04 + 0.000e+00 4.913e-05 0.000e+00 0.000e+00 3.073e-05 2.542e-05 + 0.000e+00 2.542e-05 3.073e-05 0.000e+00 0.000e+00 4.913e-05 + 9.707e-05 1.549e-04 1.055e-04 5.037e-05 0.000e+00 0.000e+00 + 2.542e-05 0.000e+00 0.000e+00 5.037e-05 1.055e-04 1.549e-04 + 3.368e-02 1.332e-07 2.366e-04 1.041e-04 0.000e+00 0.000e+00 + 3.073e-05 0.000e+00 0.000e+00 1.041e-04 2.366e-04 1.332e-07 + 1.419e-07 0.000e+00 0.000e+00 8.567e-04 1.041e-04 5.037e-05 + 0.000e+00 5.037e-05 1.041e-04 8.567e-04 0.000e+00 0.000e+00 + 3.699e-05 0.000e+00 0.000e+00 0.000e+00 2.366e-04 1.055e-04 + 0.000e+00 1.055e-04 2.366e-04 0.000e+00 0.000e+00 0.000e+00 + 1.544e-02 1.439e-06 0.000e+00 0.000e+00 1.332e-07 1.549e-04 + 4.913e-05 1.549e-04 1.332e-07 0.000e+00 0.000e+00 1.439e-06 + 5.736e-04 6.055e-07 3.190e-04 3.688e-04 1.140e-04 0.000e+00 + 0.000e+00 0.000e+00 1.140e-04 3.688e-04 3.190e-04 6.055e-07 + 6.055e-07 0.000e+00 2.610e-04 2.192e-04 0.000e+00 4.913e-05 + 0.000e+00 4.913e-05 0.000e+00 2.192e-04 2.610e-04 0.000e+00 + 3.190e-04 2.610e-04 4.735e-04 2.131e-04 0.000e+00 0.000e+00 + 1.909e-06 0.000e+00 0.000e+00 2.131e-04 4.735e-04 2.610e-04 + 3.688e-04 2.192e-04 2.131e-04 1.907e-04 0.000e+00 0.000e+00 + 0.000e+00 0.000e+00 0.000e+00 1.907e-04 2.131e-04 2.192e-04 + 1.140e-04 0.000e+00 0.000e+00 0.000e+00 0.000e+00 3.073e-05 + 1.965e-04 3.073e-05 0.000e+00 0.000e+00 0.000e+00 0.000e+00 + 0.000e+00 4.913e-05 0.000e+00 0.000e+00 3.073e-05 2.542e-05 + 0.000e+00 2.542e-05 3.073e-05 0.000e+00 0.000e+00 4.913e-05 + 0.000e+00 0.000e+00 1.909e-06 0.000e+00 1.965e-04 0.000e+00 + 0.000e+00 0.000e+00 1.965e-04 0.000e+00 1.909e-06 0.000e+00 + 0.000e+00 4.913e-05 0.000e+00 0.000e+00 3.073e-05 2.542e-05 + 0.000e+00 2.542e-05 3.073e-05 0.000e+00 0.000e+00 4.913e-05 + 1.140e-04 0.000e+00 0.000e+00 0.000e+00 0.000e+00 3.073e-05 + 1.965e-04 3.073e-05 0.000e+00 0.000e+00 0.000e+00 0.000e+00 + 3.688e-04 2.192e-04 2.131e-04 1.907e-04 0.000e+00 0.000e+00 + 0.000e+00 0.000e+00 0.000e+00 1.907e-04 2.131e-04 2.192e-04 + 3.190e-04 2.610e-04 4.735e-04 2.131e-04 0.000e+00 0.000e+00 + 1.909e-06 0.000e+00 0.000e+00 2.131e-04 4.735e-04 2.610e-04 + 6.055e-07 0.000e+00 2.610e-04 2.192e-04 0.000e+00 4.913e-05 + 0.000e+00 4.913e-05 0.000e+00 2.192e-04 2.610e-04 0.000e+00 + 1.478e-03 1.544e-02 3.699e-05 1.419e-07 3.368e-02 9.707e-05 + 0.000e+00 9.707e-05 3.368e-02 1.419e-07 3.699e-05 1.544e-02 + 1.544e-02 1.439e-06 0.000e+00 0.000e+00 1.332e-07 1.549e-04 + 4.913e-05 1.549e-04 1.332e-07 0.000e+00 0.000e+00 1.439e-06 + 3.699e-05 0.000e+00 0.000e+00 0.000e+00 2.366e-04 1.055e-04 + 0.000e+00 1.055e-04 2.366e-04 0.000e+00 0.000e+00 0.000e+00 + 1.419e-07 0.000e+00 0.000e+00 8.567e-04 1.041e-04 5.037e-05 + 0.000e+00 5.037e-05 1.041e-04 8.567e-04 0.000e+00 0.000e+00 + 3.368e-02 1.332e-07 2.366e-04 1.041e-04 0.000e+00 0.000e+00 + 3.073e-05 0.000e+00 0.000e+00 1.041e-04 2.366e-04 1.332e-07 + 9.707e-05 1.549e-04 1.055e-04 5.037e-05 0.000e+00 0.000e+00 + 2.542e-05 0.000e+00 0.000e+00 5.037e-05 1.055e-04 1.549e-04 + 0.000e+00 4.913e-05 0.000e+00 0.000e+00 3.073e-05 2.542e-05 + 0.000e+00 2.542e-05 3.073e-05 0.000e+00 0.000e+00 4.913e-05 + 9.707e-05 1.549e-04 1.055e-04 5.037e-05 0.000e+00 0.000e+00 + 2.542e-05 0.000e+00 0.000e+00 5.037e-05 1.055e-04 1.549e-04 + 3.368e-02 1.332e-07 2.366e-04 1.041e-04 0.000e+00 0.000e+00 + 3.073e-05 0.000e+00 0.000e+00 1.041e-04 2.366e-04 1.332e-07 + 1.419e-07 0.000e+00 0.000e+00 8.567e-04 1.041e-04 5.037e-05 + 0.000e+00 5.037e-05 1.041e-04 8.567e-04 0.000e+00 0.000e+00 + 3.699e-05 0.000e+00 0.000e+00 0.000e+00 2.366e-04 1.055e-04 + 0.000e+00 1.055e-04 2.366e-04 0.000e+00 0.000e+00 0.000e+00 + 1.544e-02 1.439e-06 0.000e+00 0.000e+00 1.332e-07 1.549e-04 + 4.913e-05 1.549e-04 1.332e-07 0.000e+00 0.000e+00 1.439e-06 + 1.589e-02 5.471e-02 3.927e-03 2.017e-03 9.237e-11 3.368e-02 + 1.140e-04 3.368e-02 9.237e-11 2.017e-03 3.927e-03 5.471e-02 + 5.471e-02 7.184e-03 2.287e-03 1.111e-03 1.433e-03 1.332e-07 + 0.000e+00 1.332e-07 1.433e-03 1.111e-03 2.287e-03 7.184e-03 + 3.927e-03 2.287e-03 1.579e-03 1.333e-04 3.439e-04 2.366e-04 + 0.000e+00 2.366e-04 3.439e-04 1.333e-04 1.579e-03 2.287e-03 + 2.017e-03 1.111e-03 1.333e-04 0.000e+00 1.924e-04 1.041e-04 + 0.000e+00 1.041e-04 1.924e-04 0.000e+00 1.333e-04 1.111e-03 + 9.237e-11 1.433e-03 3.439e-04 1.924e-04 9.639e-05 0.000e+00 + 0.000e+00 0.000e+00 9.639e-05 1.924e-04 3.439e-04 1.433e-03 + 3.368e-02 1.332e-07 2.366e-04 1.041e-04 0.000e+00 0.000e+00 + 3.073e-05 0.000e+00 0.000e+00 1.041e-04 2.366e-04 1.332e-07 + 1.140e-04 0.000e+00 0.000e+00 0.000e+00 0.000e+00 3.073e-05 + 1.965e-04 3.073e-05 0.000e+00 0.000e+00 0.000e+00 0.000e+00 + 3.368e-02 1.332e-07 2.366e-04 1.041e-04 0.000e+00 0.000e+00 + 3.073e-05 0.000e+00 0.000e+00 1.041e-04 2.366e-04 1.332e-07 + 9.237e-11 1.433e-03 3.439e-04 1.924e-04 9.639e-05 0.000e+00 + 0.000e+00 0.000e+00 9.639e-05 1.924e-04 3.439e-04 1.433e-03 + 2.017e-03 1.111e-03 1.333e-04 0.000e+00 1.924e-04 1.041e-04 + 0.000e+00 1.041e-04 1.924e-04 0.000e+00 1.333e-04 1.111e-03 + 3.927e-03 2.287e-03 1.579e-03 1.333e-04 3.439e-04 2.366e-04 + 0.000e+00 2.366e-04 3.439e-04 1.333e-04 1.579e-03 2.287e-03 + 5.471e-02 7.184e-03 2.287e-03 1.111e-03 1.433e-03 1.332e-07 + 0.000e+00 1.332e-07 1.433e-03 1.111e-03 2.287e-03 7.184e-03 + 8.082e-02 6.868e-02 7.489e-03 9.488e-02 2.017e-03 1.419e-07 + 3.688e-04 1.419e-07 2.017e-03 9.488e-02 7.489e-03 6.868e-02 + 6.868e-02 6.566e-02 2.038e-02 1.182e-02 1.111e-03 0.000e+00 + 2.192e-04 0.000e+00 1.111e-03 1.182e-02 2.038e-02 6.566e-02 + 7.489e-03 2.038e-02 8.176e-01 3.283e-03 1.333e-04 0.000e+00 + 2.131e-04 0.000e+00 1.333e-04 3.283e-03 8.176e-01 2.038e-02 + 9.488e-02 1.182e-02 3.283e-03 4.084e-04 0.000e+00 8.567e-04 + 1.907e-04 8.567e-04 0.000e+00 4.084e-04 3.283e-03 1.182e-02 + 2.017e-03 1.111e-03 1.333e-04 0.000e+00 1.924e-04 1.041e-04 + 0.000e+00 1.041e-04 1.924e-04 0.000e+00 1.333e-04 1.111e-03 + 1.419e-07 0.000e+00 0.000e+00 8.567e-04 1.041e-04 5.037e-05 + 0.000e+00 5.037e-05 1.041e-04 8.567e-04 0.000e+00 0.000e+00 + 3.688e-04 2.192e-04 2.131e-04 1.907e-04 0.000e+00 0.000e+00 + 0.000e+00 0.000e+00 0.000e+00 1.907e-04 2.131e-04 2.192e-04 + 1.419e-07 0.000e+00 0.000e+00 8.567e-04 1.041e-04 5.037e-05 + 0.000e+00 5.037e-05 1.041e-04 8.567e-04 0.000e+00 0.000e+00 + 2.017e-03 1.111e-03 1.333e-04 0.000e+00 1.924e-04 1.041e-04 + 0.000e+00 1.041e-04 1.924e-04 0.000e+00 1.333e-04 1.111e-03 + 9.488e-02 1.182e-02 3.283e-03 4.084e-04 0.000e+00 8.567e-04 + 1.907e-04 8.567e-04 0.000e+00 4.084e-04 3.283e-03 1.182e-02 + 7.489e-03 2.038e-02 8.176e-01 3.283e-03 1.333e-04 0.000e+00 + 2.131e-04 0.000e+00 1.333e-04 3.283e-03 8.176e-01 2.038e-02 + 6.868e-02 6.566e-02 2.038e-02 1.182e-02 1.111e-03 0.000e+00 + 2.192e-04 0.000e+00 1.111e-03 1.182e-02 2.038e-02 6.566e-02 + 9.975e-01 7.635e-01 9.510e-01 7.489e-03 3.927e-03 3.699e-05 + 3.190e-04 3.699e-05 3.927e-03 7.489e-03 9.510e-01 7.635e-01 + 7.635e-01 5.081e-01 5.054e-01 2.038e-02 2.287e-03 0.000e+00 + 2.610e-04 0.000e+00 2.287e-03 2.038e-02 5.054e-01 5.081e-01 + 9.510e-01 5.054e-01 4.380e-03 8.176e-01 1.579e-03 0.000e+00 + 4.735e-04 0.000e+00 1.579e-03 8.176e-01 4.380e-03 5.054e-01 + 7.489e-03 2.038e-02 8.176e-01 3.283e-03 1.333e-04 0.000e+00 + 2.131e-04 0.000e+00 1.333e-04 3.283e-03 8.176e-01 2.038e-02 + 3.927e-03 2.287e-03 1.579e-03 1.333e-04 3.439e-04 2.366e-04 + 0.000e+00 2.366e-04 3.439e-04 1.333e-04 1.579e-03 2.287e-03 + 3.699e-05 0.000e+00 0.000e+00 0.000e+00 2.366e-04 1.055e-04 + 0.000e+00 1.055e-04 2.366e-04 0.000e+00 0.000e+00 0.000e+00 + 3.190e-04 2.610e-04 4.735e-04 2.131e-04 0.000e+00 0.000e+00 + 1.909e-06 0.000e+00 0.000e+00 2.131e-04 4.735e-04 2.610e-04 + 3.699e-05 0.000e+00 0.000e+00 0.000e+00 2.366e-04 1.055e-04 + 0.000e+00 1.055e-04 2.366e-04 0.000e+00 0.000e+00 0.000e+00 + 3.927e-03 2.287e-03 1.579e-03 1.333e-04 3.439e-04 2.366e-04 + 0.000e+00 2.366e-04 3.439e-04 1.333e-04 1.579e-03 2.287e-03 + 7.489e-03 2.038e-02 8.176e-01 3.283e-03 1.333e-04 0.000e+00 + 2.131e-04 0.000e+00 1.333e-04 3.283e-03 8.176e-01 2.038e-02 + 9.510e-01 5.054e-01 4.380e-03 8.176e-01 1.579e-03 0.000e+00 + 4.735e-04 0.000e+00 1.579e-03 8.176e-01 4.380e-03 5.054e-01 + 7.635e-01 5.081e-01 5.054e-01 2.038e-02 2.287e-03 0.000e+00 + 2.610e-04 0.000e+00 2.287e-03 2.038e-02 5.054e-01 5.081e-01 + 1.509e-01 3.764e-01 7.635e-01 6.868e-02 5.471e-02 1.544e-02 + 6.055e-07 1.544e-02 5.471e-02 6.868e-02 7.635e-01 3.764e-01 + 3.764e-01 7.933e-01 5.081e-01 6.566e-02 7.184e-03 1.439e-06 + 0.000e+00 1.439e-06 7.184e-03 6.566e-02 5.081e-01 7.933e-01 + 7.635e-01 5.081e-01 5.054e-01 2.038e-02 2.287e-03 0.000e+00 + 2.610e-04 0.000e+00 2.287e-03 2.038e-02 5.054e-01 5.081e-01 + 6.868e-02 6.566e-02 2.038e-02 1.182e-02 1.111e-03 0.000e+00 + 2.192e-04 0.000e+00 1.111e-03 1.182e-02 2.038e-02 6.566e-02 + 5.471e-02 7.184e-03 2.287e-03 1.111e-03 1.433e-03 1.332e-07 + 0.000e+00 1.332e-07 1.433e-03 1.111e-03 2.287e-03 7.184e-03 + 1.544e-02 1.439e-06 0.000e+00 0.000e+00 1.332e-07 1.549e-04 + 4.913e-05 1.549e-04 1.332e-07 0.000e+00 0.000e+00 1.439e-06 + 6.055e-07 0.000e+00 2.610e-04 2.192e-04 0.000e+00 4.913e-05 + 0.000e+00 4.913e-05 0.000e+00 2.192e-04 2.610e-04 0.000e+00 + 1.544e-02 1.439e-06 0.000e+00 0.000e+00 1.332e-07 1.549e-04 + 4.913e-05 1.549e-04 1.332e-07 0.000e+00 0.000e+00 1.439e-06 + 5.471e-02 7.184e-03 2.287e-03 1.111e-03 1.433e-03 1.332e-07 + 0.000e+00 1.332e-07 1.433e-03 1.111e-03 2.287e-03 7.184e-03 + 6.868e-02 6.566e-02 2.038e-02 1.182e-02 1.111e-03 0.000e+00 + 2.192e-04 0.000e+00 1.111e-03 1.182e-02 2.038e-02 6.566e-02 + 7.635e-01 5.081e-01 5.054e-01 2.038e-02 2.287e-03 0.000e+00 + 2.610e-04 0.000e+00 2.287e-03 2.038e-02 5.054e-01 5.081e-01 + 3.764e-01 7.933e-01 5.081e-01 6.566e-02 7.184e-03 1.439e-06 + 0.000e+00 1.439e-06 7.184e-03 6.566e-02 5.081e-01 7.933e-01 diff --git a/tests/03_NAO_multik/63_NO_KP_out_elf/result.ref b/tests/03_NAO_multik/63_NO_KP_out_elf/result.ref new file mode 100644 index 0000000000..dc363cbe4c --- /dev/null +++ b/tests/03_NAO_multik/63_NO_KP_out_elf/result.ref @@ -0,0 +1,4 @@ +etotref -146.7749964274117 +etotperatomref -146.7749964274 +ComparePot1_pass 0 +totaltimeref 1.39 diff --git a/tests/03_NAO_multik/CASES_CPU.txt b/tests/03_NAO_multik/CASES_CPU.txt index 25f0445d46..7fb1376b38 100644 --- a/tests/03_NAO_multik/CASES_CPU.txt +++ b/tests/03_NAO_multik/CASES_CPU.txt @@ -60,3 +60,4 @@ 60_NO_KP_OW 61_NO_KP_sol 62_NO_KP_restart +63_NO_KP_out_elf