diff --git a/tests/01_PW/035_PW_15_SO/INPUT b/tests/01_PW/035_PW_15_SO/INPUT index 6d62acf937..ead4f69472 100644 --- a/tests/01_PW/035_PW_15_SO/INPUT +++ b/tests/01_PW/035_PW_15_SO/INPUT @@ -14,7 +14,7 @@ relax_nmax 1 force_thr_ev 0.001 out_level ie relax_method cg -out_chg 1 +# out_chg 1 #out_band 1 #init_chg file diff --git a/tests/01_PW/098_PW_15_SO_avg/INPUT b/tests/01_PW/098_PW_15_SO_avg/INPUT index 68dbf0fd2b..cbed185d41 100644 --- a/tests/01_PW/098_PW_15_SO_avg/INPUT +++ b/tests/01_PW/098_PW_15_SO_avg/INPUT @@ -14,7 +14,7 @@ relax_nmax 1 force_thr_ev 0.001 out_level ie relax_method cg -out_chg 1 +# out_chg 1 #out_band 1 #init_chg file diff --git a/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT b/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT index 9fb483ce2f..830da24edb 100644 --- a/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT +++ b/tests/05_rtTDDFT/11_NO_O3_TDDFT/INPUT @@ -14,7 +14,7 @@ scf_nmax 30 ks_solver genelpa basis_type lcao -out_chg 1 +# out_chg 1 gamma_only 0 md_nstep 2 estep_per_md 1 diff --git a/tests/07_OFDFT/04_OF_KE_CPN5/INPUT b/tests/07_OFDFT/04_OF_KE_CPN5/INPUT index 432af30174..e92ee00849 100644 --- a/tests/07_OFDFT/04_OF_KE_CPN5/INPUT +++ b/tests/07_OFDFT/04_OF_KE_CPN5/INPUT @@ -5,7 +5,6 @@ calculation scf esolver_type ofdft ntype 1 symmetry 1 -out_chg 1 pseudo_dir ../../PP_ORB/ pseudo_rcut 16 diff --git a/tests/07_OFDFT/33_OF_out_chg/INPUT b/tests/07_OFDFT/33_OF_out_chg/INPUT new file mode 100644 index 0000000000..f2e9b6a262 --- /dev/null +++ b/tests/07_OFDFT/33_OF_out_chg/INPUT @@ -0,0 +1,25 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +esolver_type ofdft + +symmetry 1 +pseudo_dir ../../PP_ORB/ +pseudo_rcut 16 +nspin 1 + +#Parameters (2.Iteration) +ecutwfc 20 +scf_nmax 50 + +#OFDFT +of_kinetic wt +of_method tn +of_conv energy +of_tole 2e-6 + +#Parameters (3.Basis) +basis_type pw + +out_chg 1 \ No newline at end of file diff --git a/tests/07_OFDFT/33_OF_out_chg/KPT b/tests/07_OFDFT/33_OF_out_chg/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/tests/07_OFDFT/33_OF_out_chg/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/07_OFDFT/33_OF_out_chg/README b/tests/07_OFDFT/33_OF_out_chg/README new file mode 100644 index 0000000000..2466695ab4 --- /dev/null +++ b/tests/07_OFDFT/33_OF_out_chg/README @@ -0,0 +1 @@ +Test out_chg in OFDFT, symmetry=on diff --git a/tests/07_OFDFT/33_OF_out_chg/STRU b/tests/07_OFDFT/33_OF_out_chg/STRU new file mode 100644 index 0000000000..e797c06432 --- /dev/null +++ b/tests/07_OFDFT/33_OF_out_chg/STRU @@ -0,0 +1,18 @@ +ATOMIC_SPECIES +Al 26.98 al.lda.lps blps + +LATTICE_CONSTANT +7.50241114482312 // add lattice constant + +LATTICE_VECTORS +0.000000000000 0.500000000000 0.500000000000 +0.500000000000 0.000000000000 0.500000000000 +0.500000000000 0.500000000000 0.000000000000 + +ATOMIC_POSITIONS +Direct + +Al +0 +1 + 0.000000000000 0.000000000000 0.000000000000 1 1 1 diff --git a/tests/07_OFDFT/33_OF_out_chg/chg.cube.ref b/tests/07_OFDFT/33_OF_out_chg/chg.cube.ref new file mode 100644 index 0000000000..c69798f5fb --- /dev/null +++ b/tests/07_OFDFT/33_OF_out_chg/chg.cube.ref @@ -0,0 +1,682 @@ +STEP: -1 Cubefile created from ABACUS. Inner loop is z, followed by y and x +1 (nspin) 0.603379 (fermi energy, in Ry) +1 0.0 0.0 0.0 +15 0.000000 0.250080 0.250080 +15 0.250080 0.000000 0.250080 +15 0.250080 0.250080 0.000000 + 13 3.000000 0.000000 0.000000 0.000000 + 4.393e-03 5.807e-03 1.087e-02 2.000e-02 2.921e-02 3.333e-02 + 3.299e-02 3.184e-02 3.184e-02 3.299e-02 3.333e-02 2.921e-02 + 2.000e-02 1.087e-02 5.807e-03 + 5.807e-03 9.080e-03 1.644e-02 2.596e-02 3.227e-02 3.332e-02 + 3.208e-02 3.140e-02 3.208e-02 3.332e-02 3.227e-02 2.596e-02 + 1.644e-02 9.080e-03 5.807e-03 + 1.087e-02 1.644e-02 2.463e-02 3.124e-02 3.319e-02 3.209e-02 + 3.088e-02 3.088e-02 3.209e-02 3.319e-02 3.124e-02 2.463e-02 + 1.644e-02 1.087e-02 9.080e-03 + 2.000e-02 2.596e-02 3.124e-02 3.306e-02 3.200e-02 3.044e-02 + 2.980e-02 3.044e-02 3.200e-02 3.306e-02 3.124e-02 2.596e-02 + 2.000e-02 1.644e-02 1.644e-02 + 2.921e-02 3.227e-02 3.319e-02 3.200e-02 3.026e-02 2.918e-02 + 2.918e-02 3.026e-02 3.200e-02 3.319e-02 3.227e-02 2.921e-02 + 2.596e-02 2.463e-02 2.596e-02 + 3.333e-02 3.332e-02 3.209e-02 3.044e-02 2.918e-02 2.874e-02 + 2.918e-02 3.044e-02 3.209e-02 3.332e-02 3.333e-02 3.227e-02 + 3.124e-02 3.124e-02 3.227e-02 + 3.299e-02 3.208e-02 3.088e-02 2.980e-02 2.918e-02 2.918e-02 + 2.980e-02 3.088e-02 3.208e-02 3.299e-02 3.332e-02 3.319e-02 + 3.306e-02 3.319e-02 3.332e-02 + 3.184e-02 3.140e-02 3.088e-02 3.044e-02 3.026e-02 3.044e-02 + 3.088e-02 3.140e-02 3.184e-02 3.208e-02 3.209e-02 3.200e-02 + 3.200e-02 3.209e-02 3.208e-02 + 3.184e-02 3.208e-02 3.209e-02 3.200e-02 3.200e-02 3.209e-02 + 3.208e-02 3.184e-02 3.140e-02 3.088e-02 3.044e-02 3.026e-02 + 3.044e-02 3.088e-02 3.140e-02 + 3.299e-02 3.332e-02 3.319e-02 3.306e-02 3.319e-02 3.332e-02 + 3.299e-02 3.208e-02 3.088e-02 2.980e-02 2.918e-02 2.918e-02 + 2.980e-02 3.088e-02 3.208e-02 + 3.333e-02 3.227e-02 3.124e-02 3.124e-02 3.227e-02 3.333e-02 + 3.332e-02 3.209e-02 3.044e-02 2.918e-02 2.874e-02 2.918e-02 + 3.044e-02 3.209e-02 3.332e-02 + 2.921e-02 2.596e-02 2.463e-02 2.596e-02 2.921e-02 3.227e-02 + 3.319e-02 3.200e-02 3.026e-02 2.918e-02 2.918e-02 3.026e-02 + 3.200e-02 3.319e-02 3.227e-02 + 2.000e-02 1.644e-02 1.644e-02 2.000e-02 2.596e-02 3.124e-02 + 3.306e-02 3.200e-02 3.044e-02 2.980e-02 3.044e-02 3.200e-02 + 3.306e-02 3.124e-02 2.596e-02 + 1.087e-02 9.080e-03 1.087e-02 1.644e-02 2.463e-02 3.124e-02 + 3.319e-02 3.209e-02 3.088e-02 3.088e-02 3.209e-02 3.319e-02 + 3.124e-02 2.463e-02 1.644e-02 + 5.807e-03 5.807e-03 9.080e-03 1.644e-02 2.596e-02 3.227e-02 + 3.332e-02 3.208e-02 3.140e-02 3.208e-02 3.332e-02 3.227e-02 + 2.596e-02 1.644e-02 9.080e-03 + 5.807e-03 9.080e-03 1.644e-02 2.596e-02 3.227e-02 3.332e-02 + 3.208e-02 3.140e-02 3.208e-02 3.332e-02 3.227e-02 2.596e-02 + 1.644e-02 9.080e-03 5.807e-03 + 9.080e-03 1.461e-02 2.329e-02 3.085e-02 3.352e-02 3.267e-02 + 3.148e-02 3.148e-02 3.267e-02 3.352e-02 3.085e-02 2.329e-02 + 1.461e-02 9.080e-03 7.373e-03 + 1.644e-02 2.329e-02 3.016e-02 3.336e-02 3.290e-02 3.142e-02 + 3.078e-02 3.142e-02 3.290e-02 3.336e-02 3.016e-02 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3.290e-02 + 3.336e-02 3.016e-02 2.329e-02 + 5.807e-03 5.807e-03 9.080e-03 1.644e-02 2.596e-02 3.227e-02 + 3.332e-02 3.208e-02 3.140e-02 3.208e-02 3.332e-02 3.227e-02 + 2.596e-02 1.644e-02 9.080e-03 + 5.807e-03 7.373e-03 1.268e-02 2.154e-02 2.979e-02 3.303e-02 + 3.236e-02 3.117e-02 3.117e-02 3.236e-02 3.303e-02 2.979e-02 + 2.154e-02 1.268e-02 7.373e-03 + 9.080e-03 1.268e-02 1.985e-02 2.787e-02 3.226e-02 3.228e-02 + 3.081e-02 3.012e-02 3.081e-02 3.228e-02 3.226e-02 2.787e-02 + 1.985e-02 1.268e-02 9.080e-03 + 1.644e-02 2.154e-02 2.787e-02 3.186e-02 3.208e-02 3.046e-02 + 2.921e-02 2.921e-02 3.046e-02 3.208e-02 3.186e-02 2.787e-02 + 2.154e-02 1.644e-02 1.461e-02 + 2.596e-02 2.979e-02 3.226e-02 3.208e-02 3.030e-02 2.866e-02 + 2.806e-02 2.866e-02 3.030e-02 3.208e-02 3.226e-02 2.979e-02 + 2.596e-02 2.329e-02 2.329e-02 + 3.227e-02 3.303e-02 3.228e-02 3.046e-02 2.866e-02 2.765e-02 + 2.765e-02 2.866e-02 3.046e-02 3.228e-02 3.303e-02 3.227e-02 + 3.085e-02 3.016e-02 3.085e-02 + 3.332e-02 3.236e-02 3.081e-02 2.921e-02 2.806e-02 2.765e-02 + 2.806e-02 2.921e-02 3.081e-02 3.236e-02 3.332e-02 3.352e-02 + 3.336e-02 3.336e-02 3.352e-02 + 3.208e-02 3.117e-02 3.012e-02 2.921e-02 2.866e-02 2.866e-02 + 2.921e-02 3.012e-02 3.117e-02 3.208e-02 3.267e-02 3.290e-02 + 3.293e-02 3.290e-02 3.267e-02 + 3.140e-02 3.117e-02 3.081e-02 3.046e-02 3.030e-02 3.046e-02 + 3.081e-02 3.117e-02 3.140e-02 3.148e-02 3.142e-02 3.132e-02 + 3.132e-02 3.142e-02 3.148e-02 + 3.208e-02 3.236e-02 3.228e-02 3.208e-02 3.208e-02 3.228e-02 + 3.236e-02 3.208e-02 3.148e-02 3.078e-02 3.022e-02 3.001e-02 + 3.022e-02 3.078e-02 3.148e-02 + 3.332e-02 3.303e-02 3.226e-02 3.186e-02 3.226e-02 3.303e-02 + 3.332e-02 3.267e-02 3.142e-02 3.022e-02 2.953e-02 2.953e-02 + 3.022e-02 3.142e-02 3.267e-02 + 3.227e-02 2.979e-02 2.787e-02 2.787e-02 2.979e-02 3.227e-02 + 3.352e-02 3.290e-02 3.132e-02 3.001e-02 2.953e-02 3.001e-02 + 3.132e-02 3.290e-02 3.352e-02 + 2.596e-02 2.154e-02 1.985e-02 2.154e-02 2.596e-02 3.085e-02 + 3.336e-02 3.293e-02 3.132e-02 3.022e-02 3.022e-02 3.132e-02 + 3.293e-02 3.336e-02 3.085e-02 + 1.644e-02 1.268e-02 1.268e-02 1.644e-02 2.329e-02 3.016e-02 + 3.336e-02 3.290e-02 3.142e-02 3.078e-02 3.142e-02 3.290e-02 + 3.336e-02 3.016e-02 2.329e-02 + 9.080e-03 7.373e-03 9.080e-03 1.461e-02 2.329e-02 3.085e-02 + 3.352e-02 3.267e-02 3.148e-02 3.148e-02 3.267e-02 3.352e-02 + 3.085e-02 2.329e-02 1.461e-02 diff --git a/tests/07_OFDFT/33_OF_out_chg/result.ref b/tests/07_OFDFT/33_OF_out_chg/result.ref new file mode 100644 index 0000000000..9ab70af1b8 --- /dev/null +++ b/tests/07_OFDFT/33_OF_out_chg/result.ref @@ -0,0 +1,7 @@ +etotref -57.93385514279165 +etotperatomref -57.9338551428 +pointgroupref O_h +spacegroupref O_h +chg.cube_pass 0 +nksibzref 1 +totaltimeref 0.34 diff --git a/tests/07_OFDFT/CASES_CPU.txt b/tests/07_OFDFT/CASES_CPU.txt index e94290c382..a6e6110ca3 100644 --- a/tests/07_OFDFT/CASES_CPU.txt +++ b/tests/07_OFDFT/CASES_CPU.txt @@ -30,3 +30,4 @@ 30_TDOFDFT_Al 31_TDOFDFT_Al_CD 32_TDOFDFT_Al_mCD +33_OF_out_chg diff --git a/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT b/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT index 975bd05f6f..2496dd3d3b 100644 --- a/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT +++ b/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/INPUT @@ -15,7 +15,7 @@ scf_nmax 30 device gpu ks_solver cusolver basis_type lcao -out_chg 1 +# out_chg 1 gamma_only 0 md_nstep 2 diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh index ca7a423b42..5f2141c860 100755 --- a/tests/integrate/tools/catch_properties.sh +++ b/tests/integrate/tools/catch_properties.sh @@ -372,14 +372,21 @@ if ! test -z "$has_mat_dh" && [ $has_mat_dh == 1 ]; then echo "ComparerdHRz_pass $?" >>$1 fi +#--------------------------------------- +# Charge density +#--------------------------------------- +#echo $out_chg +if ! test -z "$out_chg" && [ $out_chg == 1 ]; then + python3 $COMPARE_SCRIPT chg.cube.ref OUT.autotest/chg.cube 8 + echo "chg.cube_pass $?" >>$1 +fi + #--------------------------------------- # SCAN exchange-correlation information #echo $has_scan #--------------------------------------- if ! test -z "$has_scan" && [ $has_scan == "scan" ] && \ ! test -z "$out_chg" && [ $out_chg == 1 ]; then - python3 $COMPARE_SCRIPT chg.cube.ref OUT.autotest/chg.cube 8 - echo "chg.cube_pass $?" >>$1 python3 $COMPARE_SCRIPT tau.cube.ref OUT.autotest/tau.cube 8 echo "tau.cube_pass $?" >>$1 fi