add an example for RI-J-benchmark

maki49 · Sep 11, 2024 · dcee4c1 · dcee4c1
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diff --git a/examples/lr-tddft/H2-RI-J-aims-benchmark/INPUT 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
@@ -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
@@ -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