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lines changed Original file line number Diff line number Diff line change 1+ INPUT_PARAMETERS
2+ #Parameters (1.General)
3+ suffix autotest
4+ pseudo_dir ../../../tests/PP_ORB
5+ orbital_dir ../../../tests/PP_ORB
6+ calculation scf
7+ nbands 6
8+ symmetry -1
9+ nspin 2
10+
11+ #Parameters (2.Iteration)
12+ ecutwfc 10
13+ scf_thr 1e-2
14+ scf_nmax 20
15+ exx_hybrid_step 1
16+
17+ #Parameters (3.Basis)
18+ basis_type lcao
19+ gamma_only 1
20+
21+ #Parameters (4.Smearing)
22+ smearing_method gaussian
23+ smearing_sigma 0.02
24+
25+ #Parameters (5.Mixing)
26+ mixing_type pulay
27+ mixing_beta 0.4
28+ mixing_gg0 0
29+
30+ dft_functional lda
31+ exx_real_number 1
32+ exx_ccp_rmesh_times 1
33+
34+ lr_nstates 3
35+ xc_kernel lda
36+ lr_solver lapack
37+ lr_thr 1e-2
38+ lr_unrestricted 1
39+ pw_diag_ndim 2
40+
41+ esolver_type ks-lr
42+
43+ nvirt 2
44+ nocc 2
Original file line number Diff line number Diff line change 1+ ATOMIC_SPECIES
2+ H 1.008 H_ONCV_PBE-1.0.upf
3+ O 15.9994 O_ONCV_PBE-1.0.upf
4+
5+ NUMERICAL_ORBITAL
6+ H_gga_8au_60Ry_2s1p.orb
7+ O_gga_7au_60Ry_2s2p1d.orb
8+
9+
10+ LATTICE_CONSTANT
11+ 1
12+
13+ LATTICE_VECTORS
14+ 28 0 0
15+ 0 28 0
16+ 0 0 28
17+
18+ ATOMIC_POSITIONS
19+ Cartesian
20+
21+ H
22+ 0
23+ 2
24+ -12.046787058887078 18.76558614676448 8.395247471328744 1 1 1
25+ -14.228868795885418 20.61549300274637 7.611989524516571 1 1 1
26+ O
27+ 0
28+ 1
29+ -13.486789117423204 19.684192208418636 8.958321352749174 1 1 1
Original file line number Diff line number Diff line change 1+ test for linear response TDHF using open-shell solver
Original file line number Diff line number Diff line change 1+ totexcitationenergyref 1.940703
Original file line number Diff line number Diff line change 244244386_NO_GO_MD_S1_HSE
245245391_NO_GO_LR
246246392_NO_GO_LR_HF
247+ 393_NO_GO_ULR_HF
247248401_NP_KP_sp
248249401_NP_KP_spd
249250#501_NO_neighboring_GaAs512
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