# -*- coding: utf-8 mode: shell-script -*-

Test       : Real space symmetrization with MGGA
Program    : octopus
TestGroups : long-run, periodic_systems, symmetries
Enabled    : Yes

#Here the reference values should be copied from the calculation without symmetries
Input : 08-symmetrization_mgga.01-spg3_sym.inp

Precision: 2.90e-07
match ;       Total energy             ; GREPFIELD(static/info, 'Total       =', 3) ; -5.80464423
Precision: 2.66e-07
match ;       Ion-ion energy           ; GREPFIELD(static/info, 'Ion-ion     =', 3) ; -5.328298460000001
Precision: 9.05e-08
match ;       Eigenvalues sum          ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -1.80934166
Precision: 8.62e-08
match ;       Hartree energy           ; GREPFIELD(static/info, 'Hartree     =', 3) ; 1.72483912
Precision: 1.00e-04
match ;       Exchange energy          ; GREPFIELD(static/info, 'Exchange    =', 3) ; 0.0
Precision: 1.81e-07
match ;       Correlation energy       ; GREPFIELD(static/info, 'Correlation =', 3) ; -0.36233339
Precision: 1.47e-07
match ;       Kinetic energy           ; GREPFIELD(static/info, 'Kinetic     =', 3) ; 2.94661493
Precision: 2.39e-07
match ;       External energy          ; GREPFIELD(static/info, 'External    =', 3) ; -4.7854661599999995

Precision: 1.00e-01
match ;       Partial charge  1       ; GREPFIELD(static/info, 'Partial ionic charges', 3, 2) ; 4.0
Precision: 1.00e-01
match ;       Partial charge  2       ; GREPFIELD(static/info, 'Partial ionic charges', 3, 3) ; 4.0
Precision: 3.48e-09
match ;       Density value 1         ; LINEFIELD(static/density.y=0\,z=0, 5, 2) ; 0.041339115390292
Precision: 4.79e-09
match ;       Density value 2         ; LINEFIELD(static/density.y=0\,z=0, 6, 2) ; 0.0492179959355749
Precision: 3.34e-09
match ;       Bader value 1           ; LINEFIELD(static/bader.y=0\,z=0, 5, 2) ; -0.0360119196205863
Precision: 1.89e-08
match ;       Bader value 2           ; LINEFIELD(static/bader.y=0\,z=0, 6, 2) ; -0.0593800303068332

Precision: 2.23e-04
match ;       Eigenvalue [  k=1, n=1   ]       ; GREPFIELD(static/info, '#k =       1', 3, 1) ; -0.44575
Precision: 7.75e-05
match ;       Eigenvalue [  k=1, n=2   ]       ; GREPFIELD(static/info, '#k =       1', 3, 2) ; -0.15505
Precision: 6.75e-05
match ;       Eigenvalue [  k=1, n=3   ]       ; GREPFIELD(static/info, '#k =       1', 3, 3) ; -0.13508
Precision: 5.36e-06
match ;       Eigenvalue [  k=1, n=4   ]       ; GREPFIELD(static/info, '#k =       1', 3, 4) ; -0.107106

Precision: 1.06e-08
match ;        Force 1 (x)          ; GREPFIELD(static/info, '1        Si', 3) ; 0.212931775
Precision: 3.83e-15
match ;        Force 1 (y)          ; GREPFIELD(static/info, '1        Si', 4) ; -1.92357794e-15
Precision: 6.33e-09
match ;        Force 1 (z)          ; GREPFIELD(static/info, '1        Si', 5) ; 0.126574237
Precision: 1.06e-08
match ;        Force 2 (x)          ; GREPFIELD(static/info, '2        Si', 3) ; -0.212931775
Precision: 3.83e-15
match ;        Force 2 (y)          ; GREPFIELD(static/info, '2        Si', 4) ; 1.92360505e-15
Precision: 6.33e-09
match ;        Force 2 (z)          ; GREPFIELD(static/info, '2        Si', 5) ; -0.126574237