1# -*- coding: utf-8 mode: shell-script -*-
2
3Test       : XC Functionals 1D
4Program    : octopus
5TestGroups : short-run, functionals
6Enabled    : Yes
7
8Input: 01-xc_1d.01-wfs-lda.inp
9match ; SCF convergence                          ; GREPCOUNT(static/info, 'SCF converged') ; 1
10match ; LDA Total Energy                         ; GREPFIELD(static/info, 'Total       =', 3) ; -4.17967691
11match ; LDA Exchange                             ; GREPFIELD(static/info, 'Exchange    =', 3) ; -1.00241236
12match ; LDA Correlation                          ; GREPFIELD(static/info, 'Correlation =', 3) ; -0.04057719
13match ; LDA Int[n*v_xc]                          ; GREPFIELD(static/info, 'Int\[n\*v_xc\] =', 3) ; -1.30968982
14match ; LDA Eigenvalue 1 up                      ; GREPFIELD(static/info, '  1   up', 3) ; -0.797111
15match ; LDA Eigenvalue 2 up                      ; GREPFIELD(static/info, '  2   up', 3) ; -0.167277
16match ; LDA Eigenvalue 1 dn                      ; GREPFIELD(static/info, '  1   dn', 3) ; -0.775174
17match ; LDA Eigenvalue 2 dn                      ; GREPFIELD(static/info, '  2   dn', 3) ; -0.087427
18
19Input: 01-xc_1d.02-wfs-hf.inp
20match ; SCF convergence                          ; GREPCOUNT(static/info, 'SCF converged') ; 1
21match ; Hartree-Fock Total Energy                ; GREPFIELD(static/info, 'Total       =', 3) ; -4.19644929
22match ; Hartree-Fock Eigenvalue 1 up             ; GREPFIELD(static/info, '  1   up', 3) ; -1.126189
23match ; Hartree-Fock Eigenvalue 2 up             ; GREPFIELD(static/info, '  2   up', 3) ; -0.315508
24match ; Hartree-Fock Eigenvalue 1 dn             ; GREPFIELD(static/info, '  1   dn', 3) ; -1.071001
25match ; Hartree-Fock Eigenvalue 2 dn             ; GREPFIELD(static/info, '  2   dn', 3) ;  0.003012
26
27Input: 01-xc_1d.lda_csc.inp
28match ; LDA CSC Eigenvalue 1 up                  ; GREPFIELD(static/info, '  1   up', 3) ; -0.775640
29match ; LDA CSC Eigenvalue 2 up                  ; GREPFIELD(static/info, '  2   up', 3) ; -0.154591
30match ; LDA CSC Eigenvalue 1 dn                  ; GREPFIELD(static/info, '  1   dn', 3) ; -0.750023
31match ; LDA CSC Eigenvalue 2 dn                  ; GREPFIELD(static/info, '  2   dn', 3) ;  0.002939
32match ; LDA Exchange                             ; GREPFIELD(static/info, 'Exchange    =', 3) ; -1.01931500
33match ; LDA CSC Correlation                      ; GREPFIELD(static/info, 'Correlation =', 3) ; -0.03745068
34match ; LDA CSC Int[n*v_xc]                      ; GREPFIELD(static/info, 'Int\[n\*v_xc\] =', 3) ; -1.32191340
35
36Input: 01-xc_1d.oep_kli.inp
37Precision :  1.1e-03
38match ; OEP KLI Eigenvalue 1 up                  ; GREPFIELD(static/info, '  1   up', 3) ; -0.948877
39match ; OEP KLI Eigenvalue 2 up                  ; GREPFIELD(static/info, '  2   up', 3) ; -0.315508
40match ; OEP KLI Eigenvalue 1 dn                  ; GREPFIELD(static/info, '  1   dn', 3) ; -1.071001
41match ; OEP KLI Eigenvalue 2 dn                  ; GREPFIELD(static/info, '  2   dn', 3) ; -0.002973
42match ; OEP KLI Exchange                         ; GREPFIELD(static/info, 'Exchange    =', 3) ; -1.07717828
43match ; OEP KLI Int[n*v_xc]                      ; GREPFIELD(static/info, 'Int\[n\*v_xc\] =', 3) ; -1.97704513
44
45Input: 01-xc_1d.oep_exx.inp
46match ; OEP EXX Eigenvalue 1 up                  ; GREPFIELD(static/info, '  1   up', 3) ; -0.948877
47match ; OEP EXX Eigenvalue 2 up                  ; GREPFIELD(static/info, '  2   up', 3) ; -0.315508
48match ; OEP EXX Eigenvalue 1 dn                  ; GREPFIELD(static/info, '  1   dn', 3) ; -1.071001
49match ; OEP EXX Eigenvalue 2 dn                  ; GREPFIELD(static/info, '  2   dn', 3) ; -0.002973
50match ; OEP Exact Exchange                       ; GREPFIELD(static/info, 'Exchange    =', 3) ; -1.07717828
51match ; OEP EXX Int[n*v_xc]                      ; GREPFIELD(static/info, 'Int\[n\*v_xc\] =', 3) ; -1.97704512
52