
Test       : All-electron: charged systems
TestGroups : all; ae
Enabled    : Yes


Input: 05-charged.01-C+.inp

### The energies and eigenvalues are from the NIST database ###
# Etot  = -37.021849
# Ekin  =  36.812417
# Ecoul =  14.910519
# Eenuc = -84.338374
# Exc   = -4.406410
#
# 1s = -10.499920
# 2s =  -0.940540
# 2p =  -0.629402

#Energies
match ; Etot  ; GREP(ae/info, 'Energies', 40, 1) ; -37.021849; 2e-06 # Ref. should not be updated
match ; Ekin  ; GREP(ae/info, 'Energies', 40, 2) ; 36.812417; 3e-06 # Ref. should not be updated
match ; Ecoul ; GREP(ae/info, 'Energies', 40, 3) ; 14.910519; 2e-06 # Ref. should not be updated
match ; Eenuc ; GREP(ae/info, 'Energies', 40, 4) ; -84.338374; 5e-06 # Ref. should not be updated
match ; Exc   ; GREP(ae/info, 'Energies', 40, 5) ; -4.406410; 1e-12 # Ref. should not be updated

#Eigenvalues
match ; 1s Eigenvalue ; GREP(ae/info, 'Eigenvalues', 28, 2) ; -10.499920; 1e-12 # Ref. should not be updated
match ; 2s Eigenvalue ; GREP(ae/info, 'Eigenvalues', 28, 3) ; -0.940540; 1e-12 # Ref. should not be updated
match ; 2p Eigenvalue ; GREP(ae/info, 'Eigenvalues', 28, 4) ; -0.629402; 3e-06 # Ref. should not be updated


Input: 05-charged.02-C-.inp

#Energies
match ; Etot  ; GREP(ae/info, 'Energies', 40, 1) ; -38.461224; 4e+01
match ; Ekin  ; GREP(ae/info, 'Energies', 40, 2) ; 38.202999; 4e+01
match ; Ecoul ; GREP(ae/info, 'Energies', 40, 3) ; 20.328246; 3e+01
match ; Eenuc ; GREP(ae/info, 'Energies', 40, 4) ; -90.942140; 10e+01
match ; Exc   ; GREP(ae/info, 'Energies', 40, 5) ; -6.050329; 7e+00

#Eigenvalues
match ; 1s Eigenvalue ; GREP(ae/info, 'Eigenvalues', 28, 2) ; -10.37880; 2e+01
match ; 2s Eigenvalue ; GREP(ae/info, 'Eigenvalues', 28, 3) ; -0.30914; 4e-01
match ; 2p Eigenvalue ; GREP(ae/info, 'Eigenvalues', 28, 4) ; -0.03081; 4e-02
