
Test     : Pseudopotentials: tests
Programs : ape
TestGroups : all; ps
Enabled  : Yes

Input: 05-pp_tests.01-ae_pp.inp


Input: 05-pp_tests.02-tests_1.inp

# Logarithmic derivatives
match; AE s logarithmic derivative  ; LINE(tests/ld-s,  20, 20) ; -9.49463132E-01; 4e-07
match; PP s logarithmic derivative  ; LINE(tests/ld-s,  20, 38) ; -9.49481517E-01; 2e-07
match; AE p logarithmic derivative  ; LINE(tests/ld-p,  20, 20) ; -7.67409486E-01; 4e-07
match; PP p logarithmic derivative  ; LINE(tests/ld-p,  20, 38) ; -7.67322908E-01; 7e-08
match; AE d logarithmic derivative  ; LINE(tests/ld-d,  20, 20) ; 1.13611601E-01; 4e-07
match; PP d logarithmic derivative  ; LINE(tests/ld-d,  20, 38) ; 1.13980142E-01; 4e-07

#Dipole matrix elements
match; AE 2s-2p dipole moment  ; GREP(tests/info, '2s -- 2p', 20, 0) ; 1.6282; 1e-12
match; PS 2s-2p dipole moment  ; GREP(tests/info, '2s -- 2p', 31, 0) ; 1.6413; 1e-12
match; AE 2s-3d dipole moment  ; GREP(tests/info, '2s -- 3d', 20, 0) ; 0.0003; 1e-12
match; PS 2s-3d dipole moment  ; GREP(tests/info, '2s -- 3d', 31, 0) ; 0.0003; 1e-12
match; AE 2p-3d dipole moment  ; GREP(tests/info, '2p -- 3d', 20, 0) ; 0.0008; 1e-12
match; PS 2p-3d dipole moment  ; GREP(tests/info, '2p -- 3d', 31, 0) ; 0.0008; 1e-12


#Ionization potentials
match; AE Delta-SCF IP 1       ; GREP(tests/info, 'Ionization potentials from Delta-SCF', 10, 2) ; 0.40382; 1e-12
match; FC Delta-SCF IP 1       ; GREP(tests/info, 'Ionization potentials from Delta-SCF', 25, 2) ; 0.40383; 1e-12
match; PS Delta-SCF IP 1       ; GREP(tests/info, 'Ionization potentials from Delta-SCF', 40, 2) ; 0.40333; 1e-12
match; AE Delta-SCF IP 3       ; GREP(tests/info, 'Ionization potentials from Delta-SCF', 10, 4) ; 1.76195; 2e-5
match; FC Delta-SCF IP 3       ; GREP(tests/info, 'Ionization potentials from Delta-SCF', 25, 4) ; 1.76264; 1e-12
match; PS Delta-SCF IP 3       ; GREP(tests/info, 'Ionization potentials from Delta-SCF', 40, 4) ; 1.75352; 1e-12
match; FC Delta-SCF IP 1 Error ; GREP(tests/info, 'Ionization potentials from Delta-SCF', 25, 6) ; 0.00001; 1e-12
match; PS Delta-SCF IP 1 Error ; GREP(tests/info, 'Ionization potentials from Delta-SCF', 40, 6) ; -0.00049; 1e-12
match; FC Delta-SCF IP 3 Error ; GREP(tests/info, 'Ionization potentials from Delta-SCF', 25, 8) ; 0.00069; 1e-12
match; PS Delta-SCF IP 3 Error ; GREP(tests/info, 'Ionization potentials from Delta-SCF', 40, 8) ; -0.00842; 1e-12
match; AE HOMO IP 1       ; GREP(tests/info, 'Ionization potentials from HOMO', 10, 2) ; 0.19914; 1e-12
match; FC HOMO IP 1       ; GREP(tests/info, 'Ionization potentials from HOMO', 25, 2) ; 0.19914; 1e-12
match; PS HOMO IP 1       ; GREP(tests/info, 'Ionization potentials from HOMO', 40, 2) ; 0.19914; 1e-12
match; AE HOMO IP 3       ; GREP(tests/info, 'Ionization potentials from HOMO', 10, 4) ; 1.47555; 1e-12
match; FC HOMO IP 3       ; GREP(tests/info, 'Ionization potentials from HOMO', 25, 4) ; 1.47587; 1e-12
match; PS HOMO IP 3       ; GREP(tests/info, 'Ionization potentials from HOMO', 40, 4) ; 1.47033; 1e-12
match; FC HOMO IP 1 Error ; GREP(tests/info, 'Ionization potentials from HOMO', 25, 7) ; 0.00000; 1e-12
match; PS HOMO IP 1 Error ; GREP(tests/info, 'Ionization potentials from HOMO', 40, 7) ; 0.00000; 1e-12
match; FC HOMO IP 3 Error ; GREP(tests/info, 'Ionization potentials from HOMO', 25, 9) ; 0.00032; 1e-12
match; PS HOMO IP 3 Error ; GREP(tests/info, 'Ionization potentials from HOMO', 40, 9) ; -0.00522; 1e-12


#Excitation energies and eigenvalue spacing
match; AE Excitation Energy 1       ; GREP(tests/info, 'Excitation Energies', 20, 2) ; 0.34503; 1e-12
match; FC Excitation Energy 1       ; GREP(tests/info, 'Excitation Energies', 35, 2) ; 0.34504; 1e-12
match; PS Excitation Energy 1       ; GREP(tests/info, 'Excitation Energies', 50, 2) ; 0.34453; 1e-12
match; AE Excitation Energy 2       ; GREP(tests/info, 'Excitation Energies', 20, 3) ; 0.95756; 1e-12
match; FC Excitation Energy 2       ; GREP(tests/info, 'Excitation Energies', 35, 3) ; 0.95772; 1e-12
match; PS Excitation Energy 2       ; GREP(tests/info, 'Excitation Energies', 50, 3) ; 0.95194; 1e-12
match; FC Excitation Energy 1 Error ; GREP(tests/info, 'Excitation Energies', 35, 5) ; 0.00001; 1e-12
match; PS Excitation Energy 1 Error ; GREP(tests/info, 'Excitation Energies', 50, 5) ; -0.00050; 1e-12
match; FC Excitation Energy 2 Error ; GREP(tests/info, 'Excitation Energies', 35, 6) ; 0.00016; 1e-12
match; PS Excitation Energy 2 Error ; GREP(tests/info, 'Excitation Energies', 50, 6) ; -0.00562; 1e-12
match; AE Eigenvalues Spacing 1       ; GREP(tests/info, 'Eigenvalues Spacing', 20, 2) ; 0.48567; 1e-12
match; FC Eigenvalues Spacing 1       ; GREP(tests/info, 'Eigenvalues Spacing', 35, 2) ; 0.48570; 1e-12
match; PS Eigenvalues Spacing 1       ; GREP(tests/info, 'Eigenvalues Spacing', 50, 2) ; 0.48405; 1e-12
match; AE Eigenvalues Spacing 2       ; GREP(tests/info, 'Eigenvalues Spacing', 20, 3) ; 0.73404; 1e-12
match; FC Eigenvalues Spacing 2       ; GREP(tests/info, 'Eigenvalues Spacing', 35, 3) ; 0.73438; 1e-12
match; PS Eigenvalues Spacing 2       ; GREP(tests/info, 'Eigenvalues Spacing', 50, 3) ; 0.72350; 1e-12
match; FC Eigenvalues Spacing 1 Error ; GREP(tests/info, 'Eigenvalues Spacing', 35, 5) ; 0.00004; 1e-12
match; PS Eigenvalues Spacing 1 Error ; GREP(tests/info, 'Eigenvalues Spacing', 50, 5) ; -0.00162; 1e-12
match; FC Eigenvalues Spacing 2 Error ; GREP(tests/info, 'Eigenvalues Spacing', 35, 6) ; 0.00034; 1e-12
match; PS Eigenvalues Spacing 2 Error ; GREP(tests/info, 'Eigenvalues Spacing', 50, 6) ; -0.01055; 1e-12


Input: 05-pp_tests.03-tests_2.inp

# Logarithmic derivatives
match; AE s logarithmic derivative  ; LINE(tests/ld-s,  20, 20) ; -9.22122302E-01; 3e-07
match; PP s logarithmic derivative  ; LINE(tests/ld-s,  20, 38) ; -9.51398449E-01; 2e-07
match; AE p logarithmic derivative  ; LINE(tests/ld-p,  20, 20) ; -7.36818936E-01; 3e-07
match; PP p logarithmic derivative  ; LINE(tests/ld-p,  20, 38) ; -7.70110246E-01; 9e-08
match; AE d logarithmic derivative  ; LINE(tests/ld-d,  20, 20) ; 1.18270837E-01; 4e-07
match; PP d logarithmic derivative  ; LINE(tests/ld-d,  20, 38) ; 1.06142556E-01; 4e-07

#Dipole matrix elements
match; AE 2s-2p dipole moment  ; GREP(tests/info, '2s -- 2p', 20, 0) ; 1.6282; 1e-12
match; PS 2s-2p dipole moment  ; GREP(tests/info, '2s -- 2p', 31, 0) ; 1.6311; 1e-12
match; AE 2s-3d dipole moment  ; GREP(tests/info, '2s -- 3d', 20, 0) ; 0.0003; 1e-12
match; PS 2s-3d dipole moment  ; GREP(tests/info, '2s -- 3d', 31, 0) ; 0.0003; 1e-12
match; AE 2p-3d dipole moment  ; GREP(tests/info, '2p -- 3d', 20, 0) ; 0.0008; 1e-12
match; PS 2p-3d dipole moment  ; GREP(tests/info, '2p -- 3d', 31, 0) ; 0.0007; 1e-12

