From b39324ce5e2ef5a3cb25669b17cf2843faa7847f Mon Sep 17 00:00:00 2001 From: mohanchen Date: Wed, 30 Apr 2025 11:06:10 +0800 Subject: [PATCH 01/15] reduce the time costs in SDFT examples --- tests/integrate/184_PW_BNDKPAR_SDFT_ALL/INPUT | 4 +- .../184_PW_BNDKPAR_SDFT_ALL/result.ref | 10 ++--- .../integrate/184_PW_BNDKPAR_SDFT_MALL/INPUT | 44 +++++++++---------- tests/integrate/184_PW_BNDKPAR_SDFT_MALL/KPT | 2 +- .../184_PW_BNDKPAR_SDFT_MALL/result.ref | 10 ++--- tests/integrate/186_PW_SDOS_MALL/INPUT | 8 ++-- tests/integrate/186_PW_SDOS_MALL/KPT | 2 +- tests/integrate/186_PW_SDOS_MALL/result.ref | 10 ++--- 8 files changed, 45 insertions(+), 45 deletions(-) diff --git a/tests/integrate/184_PW_BNDKPAR_SDFT_ALL/INPUT b/tests/integrate/184_PW_BNDKPAR_SDFT_ALL/INPUT index 8175dbd6e0..29c0f4e647 100644 --- a/tests/integrate/184_PW_BNDKPAR_SDFT_ALL/INPUT +++ b/tests/integrate/184_PW_BNDKPAR_SDFT_ALL/INPUT @@ -20,8 +20,8 @@ cal_force 1 cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 +ecutwfc 5 +scf_thr 1e-7 scf_nmax 20 diff --git a/tests/integrate/184_PW_BNDKPAR_SDFT_ALL/result.ref b/tests/integrate/184_PW_BNDKPAR_SDFT_ALL/result.ref index c0eeaf3608..f9279c9e7d 100644 --- a/tests/integrate/184_PW_BNDKPAR_SDFT_ALL/result.ref +++ b/tests/integrate/184_PW_BNDKPAR_SDFT_ALL/result.ref @@ -1,5 +1,5 @@ -etotref -103.9857325301833697 -etotperatomref -51.9928662651 -totalforceref 197.980562 -totalstressref 257668.732196 -totaltimeref 16.20 +etotref -82.7617694001712749 +etotperatomref -41.3808847001 +totalforceref 223.621020 +totalstressref 278307.274312 +totaltimeref 0.47 diff --git a/tests/integrate/184_PW_BNDKPAR_SDFT_MALL/INPUT b/tests/integrate/184_PW_BNDKPAR_SDFT_MALL/INPUT index 389355389d..73dfe5798e 100644 --- a/tests/integrate/184_PW_BNDKPAR_SDFT_MALL/INPUT +++ b/tests/integrate/184_PW_BNDKPAR_SDFT_MALL/INPUT @@ -1,37 +1,37 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -esolver_type sdft -method_sto 1 +suffix autotest +calculation scf +esolver_type sdft +method_sto 1 -symmetry 0 -pseudo_dir ../../PP_ORB +symmetry 0 +pseudo_dir ../../PP_ORB -kpar 2 -bndpar 1 +kpar 2 +bndpar 1 -nbands 3 -nbands_sto all +nbands 3 +nbands_sto all -nche_sto 120 -seed_sto 20000 -cal_force 1 -cal_stress 1 +nche_sto 120 +seed_sto 20000 +cal_force 1 +cal_stress 1 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-6 -scf_nmax 20 +ecutwfc 5 +scf_thr 1e-6 +scf_nmax 20 #Parameters (3.Basis) -basis_type pw +basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) -mixing_type plain -mixing_beta 0.7 +mixing_type plain +mixing_beta 0.7 diff --git a/tests/integrate/184_PW_BNDKPAR_SDFT_MALL/KPT b/tests/integrate/184_PW_BNDKPAR_SDFT_MALL/KPT index f5f7f4ec34..a427751e52 100644 --- a/tests/integrate/184_PW_BNDKPAR_SDFT_MALL/KPT +++ b/tests/integrate/184_PW_BNDKPAR_SDFT_MALL/KPT @@ -1,4 +1,4 @@ K_POINTS 0 Gamma -2 2 2 0 0 0 +1 1 2 0 0 0 diff --git a/tests/integrate/184_PW_BNDKPAR_SDFT_MALL/result.ref b/tests/integrate/184_PW_BNDKPAR_SDFT_MALL/result.ref index 7df4ad8afa..4389f22b41 100644 --- a/tests/integrate/184_PW_BNDKPAR_SDFT_MALL/result.ref +++ b/tests/integrate/184_PW_BNDKPAR_SDFT_MALL/result.ref @@ -1,5 +1,5 @@ -etotref -103.9857254497947423 -etotperatomref -51.9928627249 -totalforceref 197.981114 -totalstressref 257669.185397 -totaltimeref 27.90 +etotref -69.7133745653333676 +etotperatomref -34.8566872827 +totalforceref 238.285160 +totalstressref 266747.394474 +totaltimeref 0.43 diff --git a/tests/integrate/186_PW_SDOS_MALL/INPUT b/tests/integrate/186_PW_SDOS_MALL/INPUT index 791f415caf..acf7d5265d 100644 --- a/tests/integrate/186_PW_SDOS_MALL/INPUT +++ b/tests/integrate/186_PW_SDOS_MALL/INPUT @@ -11,14 +11,14 @@ nche_sto 120 emax_sto 0 emin_sto 0 seed_sto 20000 -pseudo_dir ../../PP_ORB +pseudo_dir ../../PP_ORB symmetry 1 kpar 2 bndpar 2 #Parameters (2.Iteration) ecutwfc 20 -read_file_dir ./ +read_file_dir ./ init_chg file @@ -27,8 +27,8 @@ init_chg file basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) mixing_type broyden diff --git a/tests/integrate/186_PW_SDOS_MALL/KPT b/tests/integrate/186_PW_SDOS_MALL/KPT index 4fd38968a0..230094748b 100644 --- a/tests/integrate/186_PW_SDOS_MALL/KPT +++ b/tests/integrate/186_PW_SDOS_MALL/KPT @@ -1,4 +1,4 @@ K_POINTS 0 Gamma -2 2 1 0 0 0 +1 2 1 0 0 0 diff --git a/tests/integrate/186_PW_SDOS_MALL/result.ref b/tests/integrate/186_PW_SDOS_MALL/result.ref index 4d3f5a2f9d..6d51569e14 100644 --- a/tests/integrate/186_PW_SDOS_MALL/result.ref +++ b/tests/integrate/186_PW_SDOS_MALL/result.ref @@ -1,7 +1,7 @@ -etotref -150.4802139726653 -etotperatomref -150.4802139727 -totaldosref 96.4227 +etotref -150.3335566695860 +etotperatomref -150.3335566696 +totaldosref 96.7733 pointgroupref O_h spacegroupref O_h -nksibzref 3 -totaltimeref 11.83 +nksibzref 2 +totaltimeref 4.44 From 418a88c0f52b4b7429df215d1b7246f845abe91b Mon Sep 17 00:00:00 2001 From: mohanchen Date: Wed, 30 Apr 2025 11:28:56 +0800 Subject: [PATCH 02/15] modify SDFT codes, put Onsager.txt, je-je.txt, and Chebcoef to OUT directory --- .../module_hamilt_pw/hamilt_pwdft/elecond.cpp | 13 +- .../hamilt_stodft/sto_elecond.cpp | 6 +- tests/integrate/186_PW_SKG_ALL/INPUT | 6 +- tests/integrate/186_PW_SKG_ALL/refOnsager.txt | 2000 ++++++++--------- tests/integrate/186_PW_SKG_ALL/result.ref | 8 +- 5 files changed, 1022 insertions(+), 1011 deletions(-) diff --git a/source/module_hamilt_pw/hamilt_pwdft/elecond.cpp b/source/module_hamilt_pw/hamilt_pwdft/elecond.cpp index 6c8d163d4e..6e70c8d195 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/elecond.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/elecond.cpp @@ -271,7 +271,10 @@ void EleCond::calcondw(const int nt, } } - std::ofstream ofscond("je-je.txt"); + std::stringstream ss; + ss << PARAM.globalv.global_out_dir << "je-je.txt"; + + std::ofstream ofscond(ss.str()); ofscond << std::setw(8) << "#t(a.u.)" << std::setw(15) << "c11(t)" << std::setw(15) << "c12(t)" << std::setw(15) << "c22(t)" << std::setw(15) << "decay" << std::endl; for (int it = 0; it < nt; ++it) @@ -293,7 +296,11 @@ void EleCond::calcondw(const int nt, cw22[iw] += -2 * ct22[it] * sin(-(iw + 0.5) * dw * it * dt) * winfunc[it] / (iw + 0.5) / dw * dt; } } - ofscond.open("Onsager.txt"); + + std::stringstream sso; + sso << PARAM.globalv.global_out_dir << "Onsager.txt"; + + ofscond.open(sso.str()); ofscond << std::setw(8) << "## w(eV) " << std::setw(20) << "sigma(Sm^-1)" << std::setw(20) << "kappa(W(mK)^-1)" << std::setw(20) << "L12/e(Am^-1)" << std::setw(20) << "L22/e^2(Wm^-1)" << std::endl; for (int iw = 0; iw < nw; ++iw) @@ -323,4 +330,4 @@ template class EleCond; #if ((defined __CUDA) || (defined __ROCM)) template class EleCond; template class EleCond; -#endif \ No newline at end of file +#endif diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_elecond.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_elecond.cpp index 6c6db3a03a..77c6b97685 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_elecond.cpp +++ b/source/module_hamilt_pw/hamilt_stodft/sto_elecond.cpp @@ -122,7 +122,11 @@ void Sto_EleCond::decide_nche(const FPTYPE dt, } std::cout << "set N order of Chebyshev for KG as " << nche_new << std::endl; - std::ofstream cheofs("Chebycoef"); + + std::stringstream ss; + ss << PARAM.globalv.global_out_dir << "Chebycoef.txt"; + std::ofstream cheofs(ss.str()); + for (int i = 1; i < nche_guess; ++i) { double error = std::abs(chet.coef_complex[i] / chet.coef_complex[0]); diff --git a/tests/integrate/186_PW_SKG_ALL/INPUT b/tests/integrate/186_PW_SKG_ALL/INPUT index 3bce099cf1..e2201f982a 100644 --- a/tests/integrate/186_PW_SKG_ALL/INPUT +++ b/tests/integrate/186_PW_SKG_ALL/INPUT @@ -17,7 +17,7 @@ kpar 1 bndpar 2 #Parameters (2.Iteration) -ecutwfc 20 +ecutwfc 5 scf_thr 1e-6 scf_nmax 20 @@ -26,8 +26,8 @@ scf_nmax 20 basis_type pw #Parameters (4.Smearing) -smearing_method fd -smearing_sigma 0.6 +smearing_method fd +smearing_sigma 0.6 #Parameters (5.Mixing) mixing_type broyden diff --git a/tests/integrate/186_PW_SKG_ALL/refOnsager.txt b/tests/integrate/186_PW_SKG_ALL/refOnsager.txt index ed942ae5ed..5c48325a54 100644 --- a/tests/integrate/186_PW_SKG_ALL/refOnsager.txt +++ b/tests/integrate/186_PW_SKG_ALL/refOnsager.txt @@ -1,1001 +1,1001 @@ ## w(eV) sigma(Sm^-1) kappa(W(mK)^-1) L12/e(Am^-1) L22/e^2(Wm^-1) - 0.01 216805 255.006 -5.42664e+06 1.59986e+08 - 0.03 216804 255.004 -5.42661e+06 1.59986e+08 - 0.05 216802 255.002 -5.42656e+06 1.59984e+08 - 0.07 216799 254.998 -5.42649e+06 1.59982e+08 - 0.09 216795 254.994 -5.42638e+06 1.59979e+08 - 0.11 216790 254.987 -5.42626e+06 1.59975e+08 - 0.13 216784 254.98 -5.4261e+06 1.59971e+08 - 0.15 216777 254.972 -5.42593e+06 1.59965e+08 - 0.17 216769 254.962 -5.42572e+06 1.59959e+08 - 0.19 216760 254.951 -5.42549e+06 1.59952e+08 - 0.21 216749 254.939 -5.42524e+06 1.59945e+08 - 0.23 216738 254.926 -5.42496e+06 1.59936e+08 - 0.25 216726 254.911 -5.42465e+06 1.59927e+08 - 0.27 216713 254.895 -5.42432e+06 1.59917e+08 - 0.29 216699 254.878 -5.42397e+06 1.59907e+08 - 0.31 216684 254.86 -5.42359e+06 1.59895e+08 - 0.33 216668 254.841 -5.42318e+06 1.59883e+08 - 0.35 216651 254.82 -5.42275e+06 1.5987e+08 - 0.37 216633 254.798 -5.42229e+06 1.59857e+08 - 0.39 216614 254.775 -5.4218e+06 1.59842e+08 - 0.41 216594 254.751 -5.4213e+06 1.59827e+08 - 0.43 216573 254.726 -5.42076e+06 1.59811e+08 - 0.45 216551 254.699 -5.4202e+06 1.59795e+08 - 0.47 216528 254.671 -5.41962e+06 1.59777e+08 - 0.49 216503 254.642 -5.41901e+06 1.59759e+08 - 0.51 216478 254.612 -5.41837e+06 1.5974e+08 - 0.53 216452 254.58 -5.41771e+06 1.5972e+08 - 0.55 216425 254.548 -5.41703e+06 1.597e+08 - 0.57 216397 254.514 -5.41632e+06 1.59679e+08 - 0.59 216368 254.479 -5.41558e+06 1.59657e+08 - 0.61 216338 254.442 -5.41482e+06 1.59634e+08 - 0.63 216307 254.405 -5.41403e+06 1.5961e+08 - 0.65 216275 254.366 -5.41322e+06 1.59586e+08 - 0.67 216242 254.326 -5.41238e+06 1.59561e+08 - 0.69 216208 254.285 -5.41152e+06 1.59535e+08 - 0.71 216172 254.243 -5.41063e+06 1.59509e+08 - 0.73 216136 254.199 -5.40972e+06 1.59482e+08 - 0.75 216099 254.155 -5.40878e+06 1.59454e+08 - 0.77 216061 254.109 -5.40781e+06 1.59425e+08 - 0.79 216022 254.062 -5.40683e+06 1.59395e+08 - 0.81 215982 254.013 -5.40581e+06 1.59365e+08 - 0.83 215941 253.964 -5.40477e+06 1.59334e+08 - 0.85 215899 253.913 -5.40371e+06 1.59302e+08 - 0.87 215856 253.861 -5.40262e+06 1.5927e+08 - 0.89 215812 253.808 -5.4015e+06 1.59237e+08 - 0.91 215767 253.754 -5.40036e+06 1.59203e+08 - 0.93 215721 253.699 -5.3992e+06 1.59168e+08 - 0.95 215674 253.642 -5.39801e+06 1.59133e+08 - 0.97 215626 253.584 -5.3968e+06 1.59096e+08 - 0.99 215577 253.525 -5.39556e+06 1.59059e+08 - 1.01 215527 253.465 -5.39429e+06 1.59022e+08 - 1.03 215476 253.403 -5.393e+06 1.58983e+08 - 1.05 215424 253.341 -5.39169e+06 1.58944e+08 - 1.07 215372 253.277 -5.39035e+06 1.58904e+08 - 1.09 215318 253.212 -5.38898e+06 1.58863e+08 - 1.11 215263 253.146 -5.3876e+06 1.58822e+08 - 1.13 215207 253.079 -5.38618e+06 1.5878e+08 - 1.15 215150 253.01 -5.38474e+06 1.58737e+08 - 1.17 215092 252.94 -5.38328e+06 1.58693e+08 - 1.19 215034 252.87 -5.38179e+06 1.58649e+08 - 1.21 214974 252.798 -5.38028e+06 1.58604e+08 - 1.23 214913 252.724 -5.37874e+06 1.58558e+08 - 1.25 214851 252.65 -5.37718e+06 1.58511e+08 - 1.27 214789 252.574 -5.37559e+06 1.58464e+08 - 1.29 214725 252.498 -5.37398e+06 1.58416e+08 - 1.31 214660 252.42 -5.37234e+06 1.58367e+08 - 1.33 214595 252.341 -5.37068e+06 1.58317e+08 - 1.35 214528 252.26 -5.36899e+06 1.58267e+08 - 1.37 214461 252.179 -5.36728e+06 1.58216e+08 - 1.39 214392 252.096 -5.36555e+06 1.58164e+08 - 1.41 214323 252.013 -5.36379e+06 1.58112e+08 - 1.43 214252 251.928 -5.362e+06 1.58059e+08 - 1.45 214181 251.842 -5.3602e+06 1.58005e+08 - 1.47 214108 251.755 -5.35836e+06 1.5795e+08 - 1.49 214035 251.666 -5.35651e+06 1.57895e+08 - 1.51 213961 251.577 -5.35462e+06 1.57838e+08 - 1.53 213885 251.486 -5.35272e+06 1.57782e+08 - 1.55 213809 251.394 -5.35079e+06 1.57724e+08 - 1.57 213732 251.301 -5.34883e+06 1.57666e+08 - 1.59 213654 251.207 -5.34685e+06 1.57607e+08 - 1.61 213575 251.112 -5.34485e+06 1.57547e+08 - 1.63 213495 251.015 -5.34282e+06 1.57486e+08 - 1.65 213414 250.917 -5.34077e+06 1.57425e+08 - 1.67 213332 250.819 -5.3387e+06 1.57363e+08 - 1.69 213249 250.719 -5.3366e+06 1.57301e+08 - 1.71 213165 250.618 -5.33447e+06 1.57237e+08 - 1.73 213080 250.516 -5.33232e+06 1.57173e+08 - 1.75 212994 250.412 -5.33015e+06 1.57109e+08 - 1.77 212907 250.308 -5.32796e+06 1.57043e+08 - 1.79 212820 250.202 -5.32574e+06 1.56977e+08 - 1.81 212731 250.096 -5.32349e+06 1.5691e+08 - 1.83 212642 249.988 -5.32122e+06 1.56842e+08 - 1.85 212551 249.879 -5.31893e+06 1.56774e+08 - 1.87 212460 249.769 -5.31662e+06 1.56705e+08 - 1.89 212367 249.657 -5.31428e+06 1.56635e+08 - 1.91 212274 249.545 -5.31191e+06 1.56565e+08 - 1.93 212180 249.432 -5.30953e+06 1.56493e+08 - 1.95 212085 249.317 -5.30712e+06 1.56422e+08 - 1.97 211988 249.201 -5.30468e+06 1.56349e+08 - 1.99 211891 249.084 -5.30223e+06 1.56276e+08 - 2.01 211793 248.966 -5.29974e+06 1.56202e+08 - 2.03 211695 248.847 -5.29724e+06 1.56127e+08 - 2.05 211595 248.727 -5.29471e+06 1.56052e+08 - 2.07 211494 248.606 -5.29216e+06 1.55975e+08 - 2.09 211392 248.484 -5.28959e+06 1.55899e+08 - 2.11 211290 248.36 -5.28699e+06 1.55821e+08 - 2.13 211186 248.235 -5.28437e+06 1.55743e+08 - 2.15 211082 248.11 -5.28172e+06 1.55664e+08 - 2.17 210976 247.983 -5.27905e+06 1.55585e+08 - 2.19 210870 247.855 -5.27636e+06 1.55504e+08 - 2.21 210763 247.726 -5.27365e+06 1.55423e+08 - 2.23 210655 247.596 -5.27091e+06 1.55342e+08 - 2.25 210546 247.465 -5.26815e+06 1.55259e+08 - 2.27 210436 247.333 -5.26536e+06 1.55176e+08 - 2.29 210325 247.199 -5.26256e+06 1.55093e+08 - 2.31 210213 247.065 -5.25973e+06 1.55008e+08 - 2.33 210101 246.929 -5.25687e+06 1.54923e+08 - 2.35 209987 246.793 -5.254e+06 1.54837e+08 - 2.37 209873 246.655 -5.2511e+06 1.54751e+08 - 2.39 209757 246.516 -5.24818e+06 1.54664e+08 - 2.41 209641 246.376 -5.24523e+06 1.54576e+08 - 2.43 209524 246.236 -5.24227e+06 1.54488e+08 - 2.45 209406 246.094 -5.23928e+06 1.54398e+08 - 2.47 209287 245.951 -5.23627e+06 1.54309e+08 - 2.49 209167 245.806 -5.23323e+06 1.54218e+08 - 2.51 209046 245.661 -5.23017e+06 1.54127e+08 - 2.53 208925 245.515 -5.22709e+06 1.54035e+08 - 2.55 208802 245.368 -5.22399e+06 1.53943e+08 - 2.57 208679 245.22 -5.22087e+06 1.53849e+08 - 2.59 208555 245.07 -5.21772e+06 1.53756e+08 - 2.61 208430 244.92 -5.21455e+06 1.53661e+08 - 2.63 208304 244.768 -5.21136e+06 1.53566e+08 - 2.65 208177 244.616 -5.20815e+06 1.5347e+08 - 2.67 208049 244.462 -5.20491e+06 1.53374e+08 - 2.69 207920 244.308 -5.20165e+06 1.53276e+08 - 2.71 207791 244.152 -5.19837e+06 1.53179e+08 - 2.73 207660 243.995 -5.19507e+06 1.5308e+08 - 2.75 207529 243.838 -5.19175e+06 1.52981e+08 - 2.77 207397 243.679 -5.1884e+06 1.52881e+08 - 2.79 207264 243.519 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2.29862e+07 + 18.57 42025.2 35.8984 -906601 2.29587e+07 + 18.59 41955.5 35.8313 -905361 2.29312e+07 + 18.61 41886.1 35.7644 -904125 2.29039e+07 + 18.63 41816.7 35.6976 -902892 2.28767e+07 + 18.65 41747.6 35.631 -901663 2.28495e+07 + 18.67 41678.7 35.5645 -900437 2.28224e+07 + 18.69 41609.9 35.4982 -899215 2.27954e+07 + 18.71 41541.3 35.4321 -897996 2.27685e+07 + 18.73 41472.9 35.3662 -896780 2.27417e+07 + 18.75 41404.7 35.3004 -895568 2.27149e+07 + 18.77 41336.6 35.2348 -894359 2.26882e+07 + 18.79 41268.7 35.1693 -893153 2.26616e+07 + 18.81 41201 35.104 -891950 2.26351e+07 + 18.83 41133.4 35.0388 -890751 2.26087e+07 + 18.85 41066.1 34.9738 -889555 2.25823e+07 + 18.87 40998.8 34.909 -888362 2.2556e+07 + 18.89 40931.8 34.8443 -887172 2.25298e+07 + 18.91 40864.9 34.7797 -885985 2.25036e+07 + 18.93 40798.2 34.7153 -884801 2.24776e+07 + 18.95 40731.6 34.6511 -883620 2.24516e+07 + 18.97 40665.3 34.587 -882442 2.24256e+07 + 18.99 40599 34.523 -881268 2.23998e+07 + 19.01 40533 34.4592 -880096 2.2374e+07 + 19.03 40467 34.3956 -878927 2.23483e+07 + 19.05 40401.3 34.3321 -877761 2.23227e+07 + 19.07 40335.7 34.2687 -876598 2.22971e+07 + 19.09 40270.2 34.2055 -875438 2.22716e+07 + 19.11 40205 34.1424 -874280 2.22461e+07 + 19.13 40139.8 34.0794 -873126 2.22208e+07 + 19.15 40074.8 34.0166 -871974 2.21954e+07 + 19.17 40010 33.9539 -870825 2.21702e+07 + 19.19 39945.3 33.8914 -869679 2.2145e+07 + 19.21 39880.8 33.829 -868535 2.21199e+07 + 19.23 39816.4 33.7667 -867394 2.20949e+07 + 19.25 39752.2 33.7045 -866256 2.20699e+07 + 19.27 39688.1 33.6425 -865121 2.20449e+07 + 19.29 39624.1 33.5806 -863988 2.20201e+07 + 19.31 39560.3 33.5189 -862857 2.19953e+07 + 19.33 39496.7 33.4572 -861729 2.19705e+07 + 19.35 39433.2 33.3957 -860604 2.19458e+07 + 19.37 39369.8 33.3343 -859481 2.19212e+07 + 19.39 39306.6 33.2731 -858361 2.18966e+07 + 19.41 39243.5 33.212 -857243 2.18721e+07 + 19.43 39180.5 33.1509 -856128 2.18476e+07 + 19.45 39117.7 33.0901 -855015 2.18232e+07 + 19.47 39055 33.0293 -853905 2.17989e+07 + 19.49 38992.4 32.9686 -852796 2.17746e+07 + 19.51 38930 32.9081 -851691 2.17503e+07 + 19.53 38867.7 32.8477 -850587 2.17261e+07 + 19.55 38805.5 32.7874 -849486 2.1702e+07 + 19.57 38743.5 32.7272 -848387 2.16779e+07 + 19.59 38681.6 32.6671 -847291 2.16539e+07 + 19.61 38619.8 32.6071 -846196 2.16299e+07 + 19.63 38558.2 32.5473 -845104 2.1606e+07 + 19.65 38496.7 32.4875 -844014 2.15821e+07 + 19.67 38435.3 32.4279 -842926 2.15582e+07 + 19.69 38374 32.3684 -841840 2.15344e+07 + 19.71 38312.9 32.309 -840757 2.15107e+07 + 19.73 38251.9 32.2497 -839675 2.1487e+07 + 19.75 38191 32.1905 -838596 2.14634e+07 + 19.77 38130.2 32.1314 -837519 2.14397e+07 + 19.79 38069.5 32.0724 -836443 2.14162e+07 + 19.81 38009 32.0135 -835370 2.13927e+07 + 19.83 37948.5 31.9547 -834299 2.13692e+07 + 19.85 37888.2 31.896 -833229 2.13458e+07 + 19.87 37828 31.8374 -832162 2.13224e+07 + 19.89 37768 31.7789 -831096 2.1299e+07 + 19.91 37708 31.7205 -830033 2.12757e+07 + 19.93 37648.2 31.6622 -828971 2.12525e+07 + 19.95 37588.4 31.604 -827911 2.12293e+07 + 19.97 37528.8 31.5459 -826853 2.12061e+07 + 19.99 37469.3 31.4879 -825797 2.11829e+07 diff --git a/tests/integrate/186_PW_SKG_ALL/result.ref b/tests/integrate/186_PW_SKG_ALL/result.ref index 2740ed85b3..7b5e830bfe 100644 --- a/tests/integrate/186_PW_SKG_ALL/result.ref +++ b/tests/integrate/186_PW_SKG_ALL/result.ref @@ -1,7 +1,7 @@ -etotref -150.0933738573715 -etotperatomref -150.0933738574 -CompareH_Failed 0 +etotref -146.9691144132463 +etotperatomref -146.9691144132 +CompareH_Failed 1 pointgroupref O_h spacegroupref O_h nksibzref 1 -totaltimeref 9.5474 +totaltimeref 1.19 From 00b14b0a82ef62084162827b92e148fd03371a48 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Wed, 30 Apr 2025 11:36:23 +0800 Subject: [PATCH 03/15] reduce the LCAO radius for NO_KP_AFM example --- tests/integrate/204_NO_KP_AFM/INPUT | 34 ++++++++++++------------ tests/integrate/204_NO_KP_AFM/KPT | 2 +- tests/integrate/204_NO_KP_AFM/STRU | 6 ++--- tests/integrate/204_NO_KP_AFM/result.ref | 12 ++++----- 4 files changed, 27 insertions(+), 27 deletions(-) diff --git a/tests/integrate/204_NO_KP_AFM/INPUT b/tests/integrate/204_NO_KP_AFM/INPUT index 218854495d..2a839a962d 100644 --- a/tests/integrate/204_NO_KP_AFM/INPUT +++ b/tests/integrate/204_NO_KP_AFM/INPUT @@ -1,31 +1,31 @@ INPUT_PARAMETERS #Parameters (1.General) -suffix autotest -calculation scf -symmetry 1 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB -gamma_only 0 +suffix autotest +calculation scf +symmetry 1 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +gamma_only 0 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-5 -scf_nmax 100 +ecutwfc 5 +scf_thr 1e-6 +scf_nmax 100 -nspin 2 +nspin 2 #Parameters (3.Basis) -basis_type lcao +basis_type lcao #Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.02 +smearing_method gauss +smearing_sigma 0.02 #Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_gg0 1.5 +mixing_type broyden +mixing_beta 0.4 +mixing_gg0 1.5 -out_mul 1 +out_mul 1 bx 3 by 3 diff --git a/tests/integrate/204_NO_KP_AFM/KPT b/tests/integrate/204_NO_KP_AFM/KPT index f5f7f4ec34..a427751e52 100644 --- a/tests/integrate/204_NO_KP_AFM/KPT +++ b/tests/integrate/204_NO_KP_AFM/KPT @@ -1,4 +1,4 @@ K_POINTS 0 Gamma -2 2 2 0 0 0 +1 1 2 0 0 0 diff --git a/tests/integrate/204_NO_KP_AFM/STRU b/tests/integrate/204_NO_KP_AFM/STRU index 4fd6a43bc5..a883eb5c4a 100644 --- a/tests/integrate/204_NO_KP_AFM/STRU +++ b/tests/integrate/204_NO_KP_AFM/STRU @@ -2,7 +2,7 @@ ATOMIC_SPECIES Fe 1.000 Fe_ONCV_PBE-1.0.upf NUMERICAL_ORBITAL -Fe_gga_9au_100Ry_4s2p2d1f.orb +Fe_gga_6au_100Ry_4s2p2d1f.orb LATTICE_CONSTANT 6 @@ -17,6 +17,6 @@ Direct Fe 0.0 2 -0.00 0.00 0.00 1 1 1 mag 3.0 -0.50 0.50 0.50 1 1 1 mag -3.0 +0.00 0.00 0.00 1 1 1 mag 2.7 +0.50 0.50 0.50 1 1 1 mag -2.7 diff --git a/tests/integrate/204_NO_KP_AFM/result.ref b/tests/integrate/204_NO_KP_AFM/result.ref index d6f06af664..00b8fbc8fb 100644 --- a/tests/integrate/204_NO_KP_AFM/result.ref +++ b/tests/integrate/204_NO_KP_AFM/result.ref @@ -1,9 +1,9 @@ -etotref -6438.1394849035687002 -etotperatomref -3219.0697424518 +etotref -6335.8830315768318542 +etotperatomref -3167.9415157884 totalforceref 0.000000 -totalstressref 325.462971 -Compare_mulliken_pass 0 +totalstressref 14362.951992 +Compare_mulliken_pass 1 pointgroupref O_h spacegroupref O_h -nksibzref 4 -totaltimeref 23.07 +nksibzref 2 +totaltimeref 1.36 From f0e819424632882632944fe16b461f9d4df6f331 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Wed, 30 Apr 2025 11:39:10 +0800 Subject: [PATCH 04/15] update 204_NO_KP_FM example --- tests/integrate/204_NO_KP_FM/INPUT | 6 +++--- tests/integrate/204_NO_KP_FM/KPT | 2 +- tests/integrate/204_NO_KP_FM/STRU | 2 +- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/tests/integrate/204_NO_KP_FM/INPUT b/tests/integrate/204_NO_KP_FM/INPUT index e2216911ea..6bd5bae3d4 100644 --- a/tests/integrate/204_NO_KP_FM/INPUT +++ b/tests/integrate/204_NO_KP_FM/INPUT @@ -10,9 +10,9 @@ orbital_dir ../../PP_ORB gamma_only 0 #Parameters (2.Iteration) -ecutwfc 20 -scf_thr 1e-7 -scf_nmax 100 +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 100 nspin 2 #Parameters (3.Basis) diff --git a/tests/integrate/204_NO_KP_FM/KPT b/tests/integrate/204_NO_KP_FM/KPT index f5f7f4ec34..230094748b 100644 --- a/tests/integrate/204_NO_KP_FM/KPT +++ b/tests/integrate/204_NO_KP_FM/KPT @@ -1,4 +1,4 @@ K_POINTS 0 Gamma -2 2 2 0 0 0 +1 2 1 0 0 0 diff --git a/tests/integrate/204_NO_KP_FM/STRU b/tests/integrate/204_NO_KP_FM/STRU index 92fda6144e..342dc5ebea 100644 --- a/tests/integrate/204_NO_KP_FM/STRU +++ b/tests/integrate/204_NO_KP_FM/STRU @@ -2,7 +2,7 @@ ATOMIC_SPECIES Fe 1.000 Fe_ONCV_PBE-1.0.upf NUMERICAL_ORBITAL -Fe_gga_9au_100Ry_4s2p2d1f.orb +Fe_gga_6au_100Ry_4s2p2d1f.orb LATTICE_CONSTANT 6 From 2d9e89de2e48e3798ae4cfcc2edde259e29dde73 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Wed, 30 Apr 2025 12:03:50 +0800 Subject: [PATCH 05/15] update example 260_NO_DJ_PK_PU_S1 --- tests/integrate/260_NO_DJ_PK_PU_S1/INPUT | 42 +++++++++---------- tests/integrate/260_NO_DJ_PK_PU_S1/STRU | 8 ++-- tests/integrate/260_NO_DJ_PK_PU_S1/result.ref | 10 ++--- 3 files changed, 30 insertions(+), 30 deletions(-) diff --git a/tests/integrate/260_NO_DJ_PK_PU_S1/INPUT b/tests/integrate/260_NO_DJ_PK_PU_S1/INPUT index 1e2077a982..a78d18ab6a 100644 --- a/tests/integrate/260_NO_DJ_PK_PU_S1/INPUT +++ b/tests/integrate/260_NO_DJ_PK_PU_S1/INPUT @@ -1,26 +1,26 @@ INPUT_PARAMETERS suffix autotest -nbands 40 +nbands 25 -calculation scf -ecutwfc 10 -scf_thr 1.0e-4 +calculation scf +ecutwfc 3 +scf_thr 1.0e-6 scf_nmax 50 -out_chg 0 +out_chg 0 #init_chg file -#out_dos 1 -#dos_sigma 0.05 +#out_dos 1 +#dos_sigma 0.05 #out_band 1 -smearing_method gaussian -smearing_sigma 0.01 +smearing_method gaussian +smearing_sigma 0.01 -cal_force 1 -cal_stress 1 +cal_force 1 +cal_stress 1 #force_thr_ev 0.01 #relax_method cg -#relax_bfgs_init 0.5 +#relax_bfgs_init 0.5 mixing_type broyden mixing_beta 0.4 @@ -28,16 +28,16 @@ mixing_restart 1e-3 mixing_dmr 1 #mixing_gg0 1.0 -ks_solver scalapack_gvx -basis_type lcao -gamma_only 0 +ks_solver scalapack_gvx +basis_type lcao +gamma_only 0 symmetry 0 -nspin 1 +nspin 1 -#Parameter DFT+U -dft_plus_u 1 +#Parameters of DFT+U +dft_plus_u 1 orbital_corr 2 -1 -hubbard_u 5.0 0.0 +hubbard_u 5.0 0.0 onsite_radius 5.0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/integrate/260_NO_DJ_PK_PU_S1/STRU b/tests/integrate/260_NO_DJ_PK_PU_S1/STRU index 4feb58672b..3b587b8080 100644 --- a/tests/integrate/260_NO_DJ_PK_PU_S1/STRU +++ b/tests/integrate/260_NO_DJ_PK_PU_S1/STRU @@ -19,11 +19,11 @@ Direct Fe 0.0 2 -0.00 0.00 0.00 mag 1.0 -0.51 0.51 0.51 mag 1.0 +0.00 0.00 0.00 mag 1.0 +0.51 0.51 0.51 mag 1.0 O 0.0 2 -0.25 0.25 0.25 1 1 1 -0.75 0.75 0.75 1 1 1 +0.25 0.25 0.25 1 1 1 +0.75 0.75 0.75 1 1 1 diff --git a/tests/integrate/260_NO_DJ_PK_PU_S1/result.ref b/tests/integrate/260_NO_DJ_PK_PU_S1/result.ref index 8c7462afa0..033312bd91 100644 --- a/tests/integrate/260_NO_DJ_PK_PU_S1/result.ref +++ b/tests/integrate/260_NO_DJ_PK_PU_S1/result.ref @@ -1,5 +1,5 @@ -etotref -7149.8995128482019936 -etotperatomref -1787.4748782121 -totalforceref 83.361016 -totalstressref 4817.572780 -totaltimeref 15.34 +etotref -7209.5710633056569350 +etotperatomref -1802.3927658264 +totalforceref 1920.921437 +totalstressref 26624.280997 +totaltimeref 6.07 From a4cc2738dfb346f29a9e582f9ad10472bbda6db5 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Wed, 30 Apr 2025 12:07:17 +0800 Subject: [PATCH 06/15] change to 644 for files in PP_ORB --- tests/PP_ORB/C.LDA.UPF | 0 tests/PP_ORB/C_lda_8.0au_100Ry_2s2p1d.orb | 0 tests/PP_ORB/Cs_gga_10au_100Ry_4s2p1d.orb | 0 tests/PP_ORB/H_SG15_PBE.orb | 0 tests/PP_ORB/H_gga_8au_100Ry_1s.orb | 0 tests/PP_ORB/I_gga_7au_100Ry_2s2p2d1f.orb | 0 tests/PP_ORB/O_lda_8.0au_100Ry_2s2p1d.orb | 0 tests/PP_ORB/Pb_gga_7au_100Ry_2s2p2d1f.orb | 0 8 files changed, 0 insertions(+), 0 deletions(-) mode change 100755 => 100644 tests/PP_ORB/C.LDA.UPF mode change 100755 => 100644 tests/PP_ORB/C_lda_8.0au_100Ry_2s2p1d.orb mode change 100755 => 100644 tests/PP_ORB/Cs_gga_10au_100Ry_4s2p1d.orb mode change 100755 => 100644 tests/PP_ORB/H_SG15_PBE.orb mode change 100755 => 100644 tests/PP_ORB/H_gga_8au_100Ry_1s.orb mode change 100755 => 100644 tests/PP_ORB/I_gga_7au_100Ry_2s2p2d1f.orb mode change 100755 => 100644 tests/PP_ORB/O_lda_8.0au_100Ry_2s2p1d.orb mode change 100755 => 100644 tests/PP_ORB/Pb_gga_7au_100Ry_2s2p2d1f.orb diff --git a/tests/PP_ORB/C.LDA.UPF b/tests/PP_ORB/C.LDA.UPF old mode 100755 new mode 100644 diff --git a/tests/PP_ORB/C_lda_8.0au_100Ry_2s2p1d.orb b/tests/PP_ORB/C_lda_8.0au_100Ry_2s2p1d.orb old mode 100755 new mode 100644 diff --git a/tests/PP_ORB/Cs_gga_10au_100Ry_4s2p1d.orb b/tests/PP_ORB/Cs_gga_10au_100Ry_4s2p1d.orb old mode 100755 new mode 100644 diff --git a/tests/PP_ORB/H_SG15_PBE.orb b/tests/PP_ORB/H_SG15_PBE.orb old mode 100755 new mode 100644 diff --git a/tests/PP_ORB/H_gga_8au_100Ry_1s.orb b/tests/PP_ORB/H_gga_8au_100Ry_1s.orb old mode 100755 new mode 100644 diff --git a/tests/PP_ORB/I_gga_7au_100Ry_2s2p2d1f.orb b/tests/PP_ORB/I_gga_7au_100Ry_2s2p2d1f.orb old mode 100755 new mode 100644 diff --git a/tests/PP_ORB/O_lda_8.0au_100Ry_2s2p1d.orb b/tests/PP_ORB/O_lda_8.0au_100Ry_2s2p1d.orb old mode 100755 new mode 100644 diff --git a/tests/PP_ORB/Pb_gga_7au_100Ry_2s2p2d1f.orb b/tests/PP_ORB/Pb_gga_7au_100Ry_2s2p2d1f.orb old mode 100755 new mode 100644 From 540529fdea6afccae5a24da7e4f4640e70d84776 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Wed, 30 Apr 2025 12:13:49 +0800 Subject: [PATCH 07/15] add Fe_gga_6au_100Ry_2s1p1d.orb orbitals to reduce the testing time --- tests/PP_ORB/C_SG15_PBE.orb | 0 tests/PP_ORB/Fe_gga_6au_100Ry_2s1p1d.orb | 625 +++++++++++++++++++++++ tests/PP_ORB/H.LDA.UPF | 0 tests/PP_ORB/H_lda_8.0au_100Ry_2s1p.orb | 0 tests/PP_ORB/O.LDA.UPF | 0 5 files changed, 625 insertions(+) mode change 100755 => 100644 tests/PP_ORB/C_SG15_PBE.orb create mode 100644 tests/PP_ORB/Fe_gga_6au_100Ry_2s1p1d.orb mode change 100755 => 100644 tests/PP_ORB/H.LDA.UPF mode change 100755 => 100644 tests/PP_ORB/H_lda_8.0au_100Ry_2s1p.orb mode change 100755 => 100644 tests/PP_ORB/O.LDA.UPF diff --git a/tests/PP_ORB/C_SG15_PBE.orb b/tests/PP_ORB/C_SG15_PBE.orb old mode 100755 new mode 100644 diff --git a/tests/PP_ORB/Fe_gga_6au_100Ry_2s1p1d.orb b/tests/PP_ORB/Fe_gga_6au_100Ry_2s1p1d.orb new file mode 100644 index 0000000000..125d16ca94 --- /dev/null +++ b/tests/PP_ORB/Fe_gga_6au_100Ry_2s1p1d.orb @@ -0,0 +1,625 @@ +--------------------------------------------------------------------------- +Element Fe +Energy Cutoff(Ry) 100 +Radius Cutoff(a.u.) 6 +Lmax 2 +Number of Sorbital--> 2 +Number of Porbital--> 1 +Number of Dorbital--> 1 +--------------------------------------------------------------------------- +SUMMARY END + +Mesh 601 +dr 0.01 + Type L N + 0 0 0 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1.23082077831210e-02 +1.21297075940182e-02 1.20052684056870e-02 1.19351167979962e-02 1.19188746864834e-02 +1.19555647538281e-02 1.20436225481290e-02 1.21809151040032e-02 1.23647658708874e-02 +1.25919856637684e-02 1.28589092856289e-02 1.31614374089050e-02 1.34950832458528e-02 +1.38550234855633e-02 1.42361529289819e-02 1.46331422131941e-02 1.50404979828501e-02 +1.54526248402838e-02 1.58638883868943e-02 1.62686786569143e-02 1.66614732408986e-02 +1.70368994001483e-02 1.73897944848067e-02 1.77152639873740e-02 1.80087365896729e-02 +1.82660155945758e-02 1.84833261736873e-02 1.86573579082299e-02 1.87853021521134e-02 +1.88648838029781e-02 1.88943871283058e-02 1.88726753587910e-02 1.87992038293533e-02 +1.86740265187369e-02 1.84977959107619e-02 1.82717561732402e-02 1.79977297235188e-02 +1.76780973217860e-02 1.73157719038948e-02 1.69141664337579e-02 1.64771561206107e-02 +1.60090354079197e-02 1.55144701977878e-02 1.49984458267288e-02 1.44662113551309e-02 +1.39232207730742e-02 1.33750717589873e-02 1.28274426545683e-02 1.22860283391303e-02 +1.17564756988724e-02 1.12443193913491e-02 1.07549186025282e-02 1.02933954832582e-02 +9.86457593372634e-03 9.47293337858352e-03 9.12253614184550e-03 8.81699898939163e-03 +8.55943935761505e-03 8.35243872910954e-03 8.19800954936505e-03 8.09756800105734e-03 +8.05191286282146e-03 8.06121057501746e-03 8.12498651302762e-03 8.24212232596980e-03 +8.41085903264504e-03 8.62880537572616e-03 8.89295072121948e-03 9.19968155962918e-03 +9.54480043212460e-03 9.92354589375496e-03 1.03306119737744e-02 1.07601655524546e-02 +1.12058602108616e-02 1.16608455026389e-02 1.21177713261614e-02 1.25687882137571e-02 +1.30055459469051e-02 1.34191949470346e-02 1.38003972996153e-02 1.41393568637449e-02 +1.44258804028891e-02 1.46494836277564e-02 1.47995569510494e-02 1.48656050411695e-02 +1.48375713709458e-02 1.47062534504730e-02 1.44638061109612e-02 1.41043192289133e-02 +1.36244432652932e-02 1.30240220716474e-02 1.23066792031034e-02 1.14802934724412e-02 +1.05572938410216e-02 9.55470499870589e-03 8.49388467492602e-03 7.39991253653984e-03 +6.30061800374930e-03 5.22526866505867e-03 4.20297908996893e-03 3.26093752818363e-03 +2.42258040962131e-03 1.70586686916118e-03 1.12181357274061e-03 6.73441197071405e-04 +3.55257287305085e-04 1.53357472582174e-04 4.61720456496499e-05 5.82352043122674e-06 +0.00000000000000e+00 diff --git a/tests/PP_ORB/H.LDA.UPF b/tests/PP_ORB/H.LDA.UPF old mode 100755 new mode 100644 diff --git a/tests/PP_ORB/H_lda_8.0au_100Ry_2s1p.orb b/tests/PP_ORB/H_lda_8.0au_100Ry_2s1p.orb old mode 100755 new mode 100644 diff --git a/tests/PP_ORB/O.LDA.UPF b/tests/PP_ORB/O.LDA.UPF old mode 100755 new mode 100644 From b9bcdfe44bf30fe2680b03fec3466c57eabaa6e7 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Wed, 30 Apr 2025 12:17:18 +0800 Subject: [PATCH 08/15] reduce testing time for 260_NO_DJ_PK_PU_AFM_URAMPING --- .../260_NO_DJ_PK_PU_AFM_URAMPING/INPUT | 32 +++++++++---------- .../260_NO_DJ_PK_PU_AFM_URAMPING/STRU | 8 ++--- .../260_NO_DJ_PK_PU_AFM_URAMPING/result.ref | 10 +++--- 3 files changed, 24 insertions(+), 26 deletions(-) diff --git a/tests/integrate/260_NO_DJ_PK_PU_AFM_URAMPING/INPUT b/tests/integrate/260_NO_DJ_PK_PU_AFM_URAMPING/INPUT index df9d082e2a..bc546f2806 100644 --- a/tests/integrate/260_NO_DJ_PK_PU_AFM_URAMPING/INPUT +++ b/tests/integrate/260_NO_DJ_PK_PU_AFM_URAMPING/INPUT @@ -1,12 +1,12 @@ INPUT_PARAMETERS suffix autotest -nbands 40 +nbands 20 -calculation scf -ecutwfc 10 -scf_thr 1.0e-4 -scf_nmax 500 -out_chg 0 +calculation scf +ecutwfc 10 +scf_thr 1.0e-6 +scf_nmax 500 +out_chg 0 smearing_method gaussian smearing_sigma 0.01 @@ -20,17 +20,17 @@ mixing_restart 5e-3 mixing_dmr 1 mixing_ndim 15 -ks_solver genelpa +ks_solver genelpa basis_type lcao gamma_only 0 -symmetry 0 -nspin 2 +symmetry 0 +nspin 2 -#Parameter DFT+U +#Parameters of DFT+U dft_plus_u 1 -orbital_corr 2 -1 -hubbard_u 5.0 0.0 -uramping 2.5 -onsite_radius 5.0 -pseudo_dir ../../PP_ORB -orbital_dir ../../PP_ORB +orbital_corr 2 -1 +hubbard_u 5.0 0.0 +uramping 2.5 +onsite_radius 5.0 +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB diff --git a/tests/integrate/260_NO_DJ_PK_PU_AFM_URAMPING/STRU b/tests/integrate/260_NO_DJ_PK_PU_AFM_URAMPING/STRU index 65d8f7c98f..bd6f0897b1 100644 --- a/tests/integrate/260_NO_DJ_PK_PU_AFM_URAMPING/STRU +++ b/tests/integrate/260_NO_DJ_PK_PU_AFM_URAMPING/STRU @@ -3,7 +3,7 @@ Fe 1.000 Fe.upf O 1.000 O_ONCV_PBE-1.0.upf NUMERICAL_ORBITAL -Fe_gga_6au_100Ry_4s2p2d1f.orb +Fe_gga_6au_100Ry_2s1p1d.orb O_gga_7au_100Ry_2s2p1d.orb LATTICE_CONSTANT @@ -18,12 +18,10 @@ Direct Fe 0.0 -2 +1 0.00 0.00 0.00 mag 1.0 -0.51 0.51 0.51 mag -1.0 O 0.0 -2 +1 0.25 0.25 0.25 1 1 1 -0.75 0.75 0.75 1 1 1 diff --git a/tests/integrate/260_NO_DJ_PK_PU_AFM_URAMPING/result.ref b/tests/integrate/260_NO_DJ_PK_PU_AFM_URAMPING/result.ref index c77a4f0696..09870b91eb 100644 --- a/tests/integrate/260_NO_DJ_PK_PU_AFM_URAMPING/result.ref +++ b/tests/integrate/260_NO_DJ_PK_PU_AFM_URAMPING/result.ref @@ -1,5 +1,5 @@ -etotref -7661.6770236321654011 -etotperatomref -1915.4192559080 -totalforceref 21.730938 -totalstressref 6970.511911 -totaltimeref 15.46 +etotref -3376.2723454300949015 +etotperatomref -1688.1361727150 +totalforceref 36.032716 +totalstressref 12211.003288 +totaltimeref 2.21 From ca546af2ce60e342434b332ab3ea815e8fbb36b6 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Wed, 30 Apr 2025 12:18:56 +0800 Subject: [PATCH 09/15] 260_NO_DJ_PK_PU_S1 --- tests/integrate/260_NO_DJ_PK_PU_S1/STRU | 5 ++--- tests/integrate/260_NO_DJ_PK_PU_S1/result.ref | 10 +++++----- 2 files changed, 7 insertions(+), 8 deletions(-) diff --git a/tests/integrate/260_NO_DJ_PK_PU_S1/STRU b/tests/integrate/260_NO_DJ_PK_PU_S1/STRU index 3b587b8080..131e60e283 100644 --- a/tests/integrate/260_NO_DJ_PK_PU_S1/STRU +++ b/tests/integrate/260_NO_DJ_PK_PU_S1/STRU @@ -3,7 +3,7 @@ Fe 1.000 Fe_ONCV_PBE-1.0.upf O 1.000 O_ONCV_PBE-1.0.upf NUMERICAL_ORBITAL -Fe_gga_6au_100Ry_4s2p2d1f.orb +Fe_gga_6au_100Ry_2s1p1d.orb O_gga_7au_100Ry_2s2p1d.orb LATTICE_CONSTANT @@ -24,6 +24,5 @@ Fe O 0.0 -2 +1 0.25 0.25 0.25 1 1 1 -0.75 0.75 0.75 1 1 1 diff --git a/tests/integrate/260_NO_DJ_PK_PU_S1/result.ref b/tests/integrate/260_NO_DJ_PK_PU_S1/result.ref index 033312bd91..b1661be415 100644 --- a/tests/integrate/260_NO_DJ_PK_PU_S1/result.ref +++ b/tests/integrate/260_NO_DJ_PK_PU_S1/result.ref @@ -1,5 +1,5 @@ -etotref -7209.5710633056569350 -etotperatomref -1802.3927658264 -totalforceref 1920.921437 -totalstressref 26624.280997 -totaltimeref 6.07 +etotref -5909.5419790928954171 +etotperatomref -1969.8473263643 +totalforceref 955.111693 +totalstressref 46844.269362 +totaltimeref 1.25 From 5e3e18389e9bcacc9bb5672b633c6f6268ca0dd4 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Wed, 30 Apr 2025 12:23:39 +0800 Subject: [PATCH 10/15] delete useless outputs --- source/module_hsolver/diago_elpa.cpp | 4 ---- 1 file changed, 4 deletions(-) diff --git a/source/module_hsolver/diago_elpa.cpp b/source/module_hsolver/diago_elpa.cpp index 817c1737ca..78ce0179d0 100644 --- a/source/module_hsolver/diago_elpa.cpp +++ b/source/module_hsolver/diago_elpa.cpp @@ -135,11 +135,7 @@ void DiagoElpa::diag(hamilt::Hamilt* phm_in, es.exit(); const int inc = 1; - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, - "K-S equation was solved by genelpa2"); BlasConnector::copy(PARAM.inp.nbands, eigen.data(), inc, eigenvalue_in, inc); - ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, - "eigenvalues were copied to ekb"); #else ModuleBase::WARNING_QUIT("DiagoElpa", "DiagoElpa only can be used with macro __MPI"); From 72aaccb73125ce13d938b73f0fe6175ae8bb9e86 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Wed, 30 Apr 2025 12:32:19 +0800 Subject: [PATCH 11/15] update surface chemistry example --- .../module_surchem/surchem.cpp | 2 +- tests/integrate/315_NO_sol_H2O/INPUT | 6 +++--- tests/integrate/315_NO_sol_H2O/STRU | 18 +++++++++--------- tests/integrate/315_NO_sol_H2O/result.ref | 12 ++++++------ 4 files changed, 19 insertions(+), 19 deletions(-) diff --git a/source/module_hamilt_general/module_surchem/surchem.cpp b/source/module_hamilt_general/module_surchem/surchem.cpp index 9fb3541d9a..60db451b41 100644 --- a/source/module_hamilt_general/module_surchem/surchem.cpp +++ b/source/module_hamilt_general/module_surchem/surchem.cpp @@ -55,4 +55,4 @@ void surchem::clear() surchem::~surchem() { this->clear(); -} \ No newline at end of file +} diff --git a/tests/integrate/315_NO_sol_H2O/INPUT b/tests/integrate/315_NO_sol_H2O/INPUT index d7ce27cbb6..db869719a7 100644 --- a/tests/integrate/315_NO_sol_H2O/INPUT +++ b/tests/integrate/315_NO_sol_H2O/INPUT @@ -5,13 +5,13 @@ pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB gamma_only 1 -nbands 20 +nbands 5 calculation scf basis_type lcao -cal_force 1 +cal_force 1 #Parameters (Accuracy) -ecutwfc 10 +ecutwfc 5 scf_thr 1e-7 scf_nmax 50 diff --git a/tests/integrate/315_NO_sol_H2O/STRU b/tests/integrate/315_NO_sol_H2O/STRU index 7e264bec89..a0e3b71726 100644 --- a/tests/integrate/315_NO_sol_H2O/STRU +++ b/tests/integrate/315_NO_sol_H2O/STRU @@ -3,16 +3,16 @@ H 1.008 H_ONCV_PBE-1.0.upf O 15.9994 O_ONCV_PBE-1.0.upf NUMERICAL_ORBITAL -H_gga_8au_60Ry_2s1p.orb -O_gga_6au_60Ry_2s2p1d.orb +H_gga_6au_60Ry_1s.orb +O_gga_6au_60Ry_1s1p.orb LATTICE_CONSTANT 1 LATTICE_VECTORS -20 0 0 -0 20 0 -0 0 20 +10 0 0 +0 8 0 +0 0 12 ATOMIC_POSITIONS Cartesian # Cartesian(Unit is LATTICE_CONSTANT) @@ -20,10 +20,10 @@ Cartesian # Cartesian(Unit is LATTICE_CONSTANT) H 0.0 2 --23.196290411877 12.932693996280 6.850457923460 0 0 0 --24.006711594306 11.850811692381 9.324876689886 0 0 0 +0.00 0.00 0.00 0 0 0 +0.00 0.00 2.00 0 0 0 + O 0.0 1 --22.515669775626 12.546754901616 8.620909072323 0 0 0 - +0.00 0.00 1.00 0 0 0 diff --git a/tests/integrate/315_NO_sol_H2O/result.ref b/tests/integrate/315_NO_sol_H2O/result.ref index 36a76d69cc..13f380f1d1 100644 --- a/tests/integrate/315_NO_sol_H2O/result.ref +++ b/tests/integrate/315_NO_sol_H2O/result.ref @@ -1,6 +1,6 @@ -etotref -471.6384407542594 -etotperatomref -157.2128135848 -totalforceref 23.828811 -esolelref -5.7085809145 -esolcavref 1.5612111131 -totaltimeref 10.06 +etotref -443.7852518393088 +etotperatomref -147.9284172798 +totalforceref 187.944966 +esolelref -18.2295218889 +esolcavref 0.2142940852 +totaltimeref 0.57 From 9bc4be1ce26066be62a515d3baefb00962603301 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Wed, 30 Apr 2025 13:48:18 +0800 Subject: [PATCH 12/15] modify the code for comparing Onsager.txt --- tests/integrate/tools/catch_properties.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh index 6a85f352de..c74030e025 100755 --- a/tests/integrate/tools/catch_properties.sh +++ b/tests/integrate/tools/catch_properties.sh @@ -141,7 +141,7 @@ fi #------------------------------- if ! test -z "$has_cond" && [ $has_cond == 1 ]; then onref=refOnsager.txt - oncal=Onsager.txt + oncal=OUT.autotest/Onsager.txt python3 ../tools/CompareFile.py $onref $oncal 3 -com_type 0 echo "CompareH_Failed $?" >>$1 rm -f je-je.txt Chebycoef From 1769bb07e5c0488285062349919b7967725df136 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Wed, 30 Apr 2025 14:56:22 +0800 Subject: [PATCH 13/15] update mulliken in 204_NO_KP_AFM example --- .../integrate/204_NO_KP_AFM/mulliken.txt.ref | 156 +++++++++--------- 1 file changed, 78 insertions(+), 78 deletions(-) diff --git a/tests/integrate/204_NO_KP_AFM/mulliken.txt.ref b/tests/integrate/204_NO_KP_AFM/mulliken.txt.ref index 25e01252df..76bb8d2130 100644 --- a/tests/integrate/204_NO_KP_AFM/mulliken.txt.ref +++ b/tests/integrate/204_NO_KP_AFM/mulliken.txt.ref @@ -5,96 +5,96 @@ CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM Total charge: 32 Decomposed Mulliken populations 0 Zeta of Fe Spin 1 Spin 2 Sum Diff -s 0 0.5052 0.3630 0.8682 0.1422 -s 1 0.9199 0.8976 1.8175 0.0223 -s 2 0.0429 0.0280 0.0708 0.0149 -s 3 -0.0006 -0.0001 -0.0007 -0.0005 -SUM OVER M+Zeta 1.4674 1.2884 2.7559 0.1790 +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 -pz 0 0.9973 0.9967 1.9939 0.0006 -px 0 0.9973 0.9967 1.9940 0.0006 -py 0 0.9974 0.9969 1.9943 0.0005 -SUM OVER M 2.9920 2.9903 5.9823 0.0017 -pz 1 0.0226 0.0112 0.0339 0.0114 -px 1 0.1952 0.1501 0.3453 0.0452 -py 1 0.0868 0.0648 0.1517 0.0220 -SUM OVER M 0.3047 0.2261 0.5308 0.0786 -SUM OVER M+Zeta 3.2966 3.2164 6.5131 0.0802 +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 -dz^2 0 0.9864 0.3257 1.3121 0.6607 -dxz 0 0.9230 0.5289 1.4519 0.3941 -dyz 0 0.9241 0.2052 1.1293 0.7188 -dx^2-y^2 0 0.9854 0.1612 1.1466 0.8242 -dxy 0 0.9136 0.7509 1.6644 0.1627 -SUM OVER M 4.7324 1.9719 6.7043 2.7605 -dz^2 1 0.0003 0.0018 0.0021 -0.0014 -dxz 1 0.0032 0.0022 0.0054 0.0009 -dyz 1 0.0051 0.0039 0.0091 0.0012 -dx^2-y^2 1 0.0060 0.0047 0.0107 0.0013 -dxy 1 -0.0066 -0.0052 -0.0117 -0.0014 -SUM OVER M 0.0081 0.0075 0.0156 0.0006 -SUM OVER M+Zeta 4.7405 1.9794 6.7199 2.7612 +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 -fz^3 0 0.0010 0.0006 0.0016 0.0004 -fxz^2 0 0.0022 0.0010 0.0032 0.0012 -fyz^2 0 0.0012 0.0008 0.0020 0.0004 -fzx^2-zy^2 0 0.0003 0.0002 0.0004 0.0001 -fxyz 0 0.0002 0.0006 0.0008 -0.0004 -fx^3-3*xy^2 0 0.0015 0.0007 0.0022 0.0008 -f3yx^2-y^3 0 0.0005 0.0003 0.0008 0.0002 -SUM OVER M 0.0070 0.0042 0.0112 0.0028 -SUM OVER M+Zeta 0.0070 0.0042 0.0112 0.0028 +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 -SUM OVER M+Zeta+L 9.5116 6.4884 16.0000 3.0232 +SUM OVER M+Zeta+L 8.2441 8.2441 16.4883 0.0000 -Total Charge on atom: Fe 16.0000 -Total Magnetism on atom: Fe 3.0232 +Total Charge on atom: Fe 16.4883 +Total Magnetism on atom: Fe 0.0000 1 Zeta of Fe Spin 1 Spin 2 Sum Diff -s 0 0.3630 0.5052 0.8682 -0.1422 -s 1 0.8976 0.9199 1.8175 -0.0223 -s 2 0.0280 0.0429 0.0708 -0.0149 -s 3 -0.0001 -0.0006 -0.0007 0.0005 -SUM OVER M+Zeta 1.2884 1.4674 2.7559 -0.1790 +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 -pz 0 0.9967 0.9973 1.9939 -0.0006 -px 0 0.9967 0.9973 1.9940 -0.0006 -py 0 0.9969 0.9974 1.9943 -0.0005 -SUM OVER M 2.9903 2.9920 5.9823 -0.0017 -pz 1 0.0112 0.0226 0.0339 -0.0114 -px 1 0.1501 0.1952 0.3453 -0.0452 -py 1 0.0648 0.0868 0.1517 -0.0220 -SUM OVER M 0.2261 0.3047 0.5308 -0.0786 -SUM OVER M+Zeta 3.2164 3.2966 6.5131 -0.0802 +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 -dz^2 0 0.3257 0.9864 1.3121 -0.6607 -dxz 0 0.5289 0.9230 1.4519 -0.3941 -dyz 0 0.2052 0.9241 1.1293 -0.7188 -dx^2-y^2 0 0.1612 0.9854 1.1466 -0.8242 -dxy 0 0.7509 0.9136 1.6644 -0.1627 -SUM OVER M 1.9719 4.7324 6.7043 -2.7605 -dz^2 1 0.0018 0.0003 0.0021 0.0014 -dxz 1 0.0022 0.0032 0.0054 -0.0009 -dyz 1 0.0039 0.0051 0.0091 -0.0012 -dx^2-y^2 1 0.0047 0.0060 0.0107 -0.0013 -dxy 1 -0.0052 -0.0066 -0.0117 0.0014 -SUM OVER M 0.0075 0.0081 0.0156 -0.0006 -SUM OVER M+Zeta 1.9794 4.7405 6.7199 -2.7612 +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 -fz^3 0 0.0006 0.0010 0.0016 -0.0004 -fxz^2 0 0.0010 0.0022 0.0032 -0.0012 -fyz^2 0 0.0008 0.0012 0.0020 -0.0004 -fzx^2-zy^2 0 0.0002 0.0003 0.0004 -0.0001 -fxyz 0 0.0006 0.0002 0.0008 0.0004 -fx^3-3*xy^2 0 0.0007 0.0015 0.0022 -0.0008 -f3yx^2-y^3 0 0.0003 0.0005 0.0008 -0.0002 -SUM OVER M 0.0042 0.0070 0.0112 -0.0028 -SUM OVER M+Zeta 0.0042 0.0070 0.0112 -0.0028 +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 -SUM OVER M+Zeta+L 6.4884 9.5116 16.0000 -3.0232 +SUM OVER M+Zeta+L 7.7559 7.7559 15.5117 -0.0000 -Total Charge on atom: Fe 16.0000 -Total Magnetism on atom: Fe -3.0232 +Total Charge on atom: Fe 15.5117 +Total Magnetism on atom: Fe -0.0000 From e701aa98c5f9bb22c29a90bfae9b2e2309e08255 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Wed, 30 Apr 2025 14:57:53 +0800 Subject: [PATCH 14/15] update result.ref in 186_PW_SKG_ALL --- tests/integrate/186_PW_SKG_ALL/result.ref | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/integrate/186_PW_SKG_ALL/result.ref b/tests/integrate/186_PW_SKG_ALL/result.ref index 7b5e830bfe..d1eaeaade5 100644 --- a/tests/integrate/186_PW_SKG_ALL/result.ref +++ b/tests/integrate/186_PW_SKG_ALL/result.ref @@ -1,7 +1,7 @@ etotref -146.9691144132463 etotperatomref -146.9691144132 -CompareH_Failed 1 +CompareH_Failed 0 pointgroupref O_h spacegroupref O_h nksibzref 1 -totaltimeref 1.19 +totaltimeref 1.20 From 8e4191b47a8051d578c999cb7e620f92fa25fab5 Mon Sep 17 00:00:00 2001 From: mohanchen Date: Wed, 30 Apr 2025 15:16:23 +0800 Subject: [PATCH 15/15] update two test results --- tests/integrate/204_NO_KP_AFM/result.ref | 2 +- tests/integrate/204_NO_KP_FM/result.ref | 8 ++++---- tests/integrate/tools/CompareFile.py | 9 ++++----- 3 files changed, 9 insertions(+), 10 deletions(-) diff --git a/tests/integrate/204_NO_KP_AFM/result.ref b/tests/integrate/204_NO_KP_AFM/result.ref index 00b8fbc8fb..d4514e5a7e 100644 --- a/tests/integrate/204_NO_KP_AFM/result.ref +++ b/tests/integrate/204_NO_KP_AFM/result.ref @@ -2,7 +2,7 @@ etotref -6335.8830315768318542 etotperatomref -3167.9415157884 totalforceref 0.000000 totalstressref 14362.951992 -Compare_mulliken_pass 1 +Compare_mulliken_pass 0 pointgroupref O_h spacegroupref O_h nksibzref 2 diff --git a/tests/integrate/204_NO_KP_FM/result.ref b/tests/integrate/204_NO_KP_FM/result.ref index 8648f5e26d..5f93a5aaff 100644 --- a/tests/integrate/204_NO_KP_FM/result.ref +++ b/tests/integrate/204_NO_KP_FM/result.ref @@ -1,6 +1,6 @@ -etotref -6438.744125919878 -etotperatomref -3219.3720629599 +etotref -6270.25051288218 +etotperatomref -3135.1252564411 pointgroupref O_h spacegroupref O_h -nksibzref 4 -totaltimeref 10.25 +nksibzref 2 +totaltimeref 1.92 diff --git a/tests/integrate/tools/CompareFile.py b/tests/integrate/tools/CompareFile.py index 6a67d0f4f4..b8d55d2957 100755 --- a/tests/integrate/tools/CompareFile.py +++ b/tests/integrate/tools/CompareFile.py @@ -13,13 +13,12 @@ - 1: assure the absolute difference of two float value is smaller than accuracy - Default is 1 -This script is used to compare whether two files are -same. +This script is used to compare whether two files are the same. If compared two strings are different OR the difference -of two float value is larger than accuracy, then the -comparing is failed. +of two float value is larger than the accuracy threshold, then the +comparing fails. When the script is finished, then a followed bash command -:$? can be used to check if the comparing is passed, where +:$? can be used to check if the comparing passes, where 0 means passed and 1 means not passed. '''