From dcee4c1448fb462f34e86acb98834df2d3ecdd58 Mon Sep 17 00:00:00 2001 From: maki49 <1579492865@qq.com> Date: Wed, 11 Sep 2024 22:09:30 +0800 Subject: [PATCH] add an example for RI-J-benchmark --- .../lr-tddft/H2-RI-J-aims-benchmark/INPUT | 39 + examples/lr-tddft/H2-RI-J-aims-benchmark/KPT | 4 + examples/lr-tddft/H2-RI-J-aims-benchmark/STRU | 22 + .../aims-files/Cs_data_0.txt | 5425 +++++++++++++++++ .../aims-files/KS_eigenvectors.out | 11 + .../aims-files/band_out | 10 + .../aims-files/coulomb_mat_0.txt | 1299 ++++ 7 files changed, 6810 insertions(+) create mode 100644 examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT create mode 100644 examples/lr-tddft/H2-RI-J-aims-benchmark/KPT create mode 100644 examples/lr-tddft/H2-RI-J-aims-benchmark/STRU create mode 100644 examples/lr-tddft/H2-RI-J-aims-benchmark/aims-files/Cs_data_0.txt create mode 100644 examples/lr-tddft/H2-RI-J-aims-benchmark/aims-files/KS_eigenvectors.out create mode 100644 examples/lr-tddft/H2-RI-J-aims-benchmark/aims-files/band_out create mode 100644 examples/lr-tddft/H2-RI-J-aims-benchmark/aims-files/coulomb_mat_0.txt diff --git a/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT b/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT new file mode 100644 index 0000000000..8a39c8446b --- /dev/null +++ b/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT @@ -0,0 +1,39 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix aims-benchmark-tdhf +pseudo_dir /home/fortneu49/LR-TDDFT/abacus-develop/tests/PP_ORB +orbital_dir /home/fortneu49/LR-TDDFT/abacus-develop/tests/PP_ORB +calculation scf +nbands 4 +symmetry 0 + +#Parameters (2.Iteration) +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type lcao +gamma_only 1 +nspin 2 + +#Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.02 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.4 +mixing_gg0 0.0 + + +exx_real_number 1 +lr_nstates 3 +nvirt 3 +xc_kernel hf +lr_solver lapack + +esolver_type lr +ri_hartree_benchmark aims +aims_nbasis 5 +read_file_dir aims-files diff --git a/examples/lr-tddft/H2-RI-J-aims-benchmark/KPT b/examples/lr-tddft/H2-RI-J-aims-benchmark/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/examples/lr-tddft/H2-RI-J-aims-benchmark/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/examples/lr-tddft/H2-RI-J-aims-benchmark/STRU b/examples/lr-tddft/H2-RI-J-aims-benchmark/STRU new file mode 100644 index 0000000000..901e13c10c --- /dev/null +++ b/examples/lr-tddft/H2-RI-J-aims-benchmark/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +H 1.008 H_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_8au_60Ry_2s1p.orb + +LATTICE_CONSTANT +1.889725989 + +LATTICE_VECTORS +30 0 0 +0 30 0 +0 0 30 + +ATOMIC_POSITIONS +Cartesian + +H +0 +2 +0 0 10.37 0 0 0 +0 0 9.63 0 0 0 \ No newline at end of file diff --git a/examples/lr-tddft/H2-RI-J-aims-benchmark/aims-files/Cs_data_0.txt 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a/examples/lr-tddft/H2-RI-J-aims-benchmark/aims-files/KS_eigenvectors.out b/examples/lr-tddft/H2-RI-J-aims-benchmark/aims-files/KS_eigenvectors.out new file mode 100644 index 0000000000..bcb3b826af --- /dev/null +++ b/examples/lr-tddft/H2-RI-J-aims-benchmark/aims-files/KS_eigenvectors.out @@ -0,0 +1,11 @@ + 1 2 3 4 + 1 1 atomic 1 s 0 -0.523569621 -2.197503980 -0.062143244 0.000000000 + 2 1 hydro 2 s 0 -0.110309474 0.611206163 0.545808873 -0.000000000 + 3 1 hydro 2 p -1 0.000000000 -0.000000000 0.000000000 -0.560724947 + 4 1 hydro 2 p 0 0.030169911 0.106470988 -0.079177632 -0.000000000 + 5 1 hydro 2 p 1 -0.000000000 0.000000000 0.000000000 -0.006309400 + 6 2 atomic 1 s 0 -0.523569621 2.197503980 -0.062143244 -0.000000000 + 7 2 hydro 2 s 0 -0.110309474 -0.611206163 0.545808873 0.000000000 + 8 2 hydro 2 p -1 -0.000000000 -0.000000000 0.000000000 -0.560724947 + 9 2 hydro 2 p 0 -0.030169911 0.106470988 0.079177632 -0.000000000 + 10 2 hydro 2 p 1 0.000000000 -0.000000000 0.000000000 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