
Test     : Pseudopotentials: non-linear core-corrections
Programs : ape
TestGroups : all; ps
Enabled  : Yes

Input: 04-nlcc.01-ae.inp

Input: 04-nlcc.02-atom.inp

#Polynomial coefficients
match; a coefficient     ; GREP(pp/info, 'Polynomial',  8, 1) ; 4.6898628779; 3e-05
match; b coefficient     ; GREP(pp/info, 'Polynomial',  8, 2) ; -3.0252251534; 10e-05
match; c coefficient     ; GREP(pp/info, 'Polynomial',  8, 3) ; -0.0065014460; 9e-05

#Core charge
match; Integrated charge  ; GREP(pp/info, 'Integrated', 26, 0) ; 9.630865499; 6e-05
match; Core charge (r0)   ; LINE(pp/core_correction,    8, 20) ; 8.66107304E+00; 3e-04
match; Core charge (ri)   ; LINE(pp/core_correction,  620, 20) ; 4.06106487E+00; 4e-05
match; Core charge (rmax) ; LINE(pp/core_correction, 1007, 20) ; 0.00000000E+00; 1e-12


Input: 04-nlcc.03-fhi.inp

#Polynomial coefficients
match; a coefficient     ; GREP(pp/info, 'Polynomial',  8, 1) ; 76.0624045145; 5e-06
match; b coefficient     ; GREP(pp/info, 'Polynomial',  8, 2) ; 0.0000000000; 1e-12
match; c coefficient     ; GREP(pp/info, 'Polynomial',  8, 3) ; 0.0000000000; 1e-12
match; d coefficient     ; GREP(pp/info, 'Polynomial',  8, 4) ; -355.7761976222; 3e-01
match; e coefficient     ; GREP(pp/info, 'Polynomial',  8, 5) ; 81.9840140062; 10e-01
match; f coefficient     ; GREP(pp/info, 'Polynomial',  8, 6) ; 541.3069039220; 2e+00
match; g coefficient     ; GREP(pp/info, 'Polynomial',  8, 7) ; -340.2412472515; 6e-01

#Core charge
match; Integrated charge  ; GREP(pp/info, 'Integrated', 26, 0) ; 9.167536359; 9e-05
match; Core charge (r0)   ; LINE(pp/core_correction,    8, 20) ; 6.05285383E+00; 4e-07
match; Core charge (ri)   ; LINE(pp/core_correction,  620, 20) ; 3.84254727E+00; 9e-05
match; Core charge (rmax) ; LINE(pp/core_correction, 1007, 20) ; 0.00000000E+00; 1e-12
