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提交 e35759ab 编辑于 作者: NicolasTD's avatar NicolasTD
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Updating references.

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有 95 个添加 和 96 个删除
testsuite/finite_systems_3d/31-acetylene_b3lyp.test
+ 15
− 15
浏览文件 @ e35759ab
......@@ -9,24 +9,24 @@ Processors: 4
Input: 31-acetylene_b3lyp.01-gs.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
Precision: 6.67e-08
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -13.339254619999998
Precision: 1.31e-06
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -13.3392549
Precision: 6.58e-08
match ; Ion-ion energy ; GREPFIELD(static/info, 'Ion-ion =', 3) ; 13.157593579999999
Precision: 2.41e-07
match ; Eigenvalues sum ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -4.8159256599999996
Precision: 1.93e-07
match ; Hartree energy ; GREPFIELD(static/info, 'Hartree =', 3) ; 22.662515159999998
Precision: 2.18e-07
match ; Int[n*v_xc] ; GREPFIELD(static/info, 'Int\[n\*v_xc\] =', 3) ; -4.3694564499999995
Precision: 1.20e-06
match ; Eigenvalues sum ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -4.81592602
Precision: 1.45e-06
match ; Hartree energy ; GREPFIELD(static/info, 'Hartree =', 3) ; 22.66251536
Precision: 2.81e-07
match ; Int[n*v_xc] ; GREPFIELD(static/info, 'Int\[n\*v_xc\] =', 3) ; -4.36945652
Precision: 3.76e-07
match ; Exchange energy ; GREPFIELD(static/info, 'Exchange =', 3) ; -0.75295136
Precision: 1.69e-07
match ; Correlation energy ; GREPFIELD(static/info, 'Correlation =', 3) ; -3.38786377
Precision: 4.76e-07
match ; Kinetic energy ; GREPFIELD(static/info, 'Kinetic =', 3) ; 9.51682385
Precision: 3.03e-07
match ; External energy ; GREPFIELD(static/info, 'External =', 3) ; -53.782420779999995
Precision: 2.14e-07
match ; Correlation energy ; GREPFIELD(static/info, 'Correlation =', 3) ; -3.38786383
Precision: 1.34e-06
match ; Kinetic energy ; GREPFIELD(static/info, 'Kinetic =', 3) ; 9.51682422
Precision: 2.51e-06
match ; External energy ; GREPFIELD(static/info, 'External =', 3) ; -53.78242129
Precision: 3.79e-05
match ; Eigenvalue 1 ; GREPFIELD(static/info, ' 1 --', 3) ; -0.757161
Precision: 2.84e-14
......@@ -40,4 +40,4 @@ match ; Eigenvalue 5 ; GREPFIELD(static/info, ' 5 --', 3) ; -0.29903
Precision: 1.41e-05
match ; Eigenvalue 6 ; GREPFIELD(static/info, ' 6 --', 3) ; 0.028111000000000004
Precision: 1.41e-05
match ; Eigenvalue 7 ; GREPFIELD(static/info, ' 7 --', 3) ; 0.028111000000000004
match ; Eigenvalue 7 ; GREPFIELD(static/info, ' 7 --', 3) ; 0.028111000000000004
\ No newline at end of file
testsuite/finite_systems_3d/35-slater_x.test
+ 6
− 6
浏览文件 @ e35759ab
......@@ -7,14 +7,14 @@ Enabled : Yes
Input: 35-slater_x.01-gs.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
Precision: 7.49e-13
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -14.972249469999998
Precision: 7.49e-07
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -14.972229200000001
Precision: 1.26e-07
match ; Exchange energy ; GREPFIELD(static/info, 'Exchange =', 3) ; -2.51565912
match ; Exchange energy ; GREPFIELD(static/info, 'Exchange =', 3) ; -2.5156578499999998
Precision: 4.43e-05
match ; Eigenvalue [1 up] ; GREPFIELD(static/info, '1 up', 3) ; -0.886498
Precision: 5.27e-06
match ; Eigenvalue [1 dn] ; GREPFIELD(static/info, '1 dn', 3) ; -1.053298
match ; Eigenvalue [1 dn] ; GREPFIELD(static/info, '1 dn', 3) ; -1.053304
Precision: 2.29e-05
match ; Eigenvalue [4 up] ; GREPFIELD(static/info, '4 up', 3) ; -0.458316
Precision: 3.07e-05
......@@ -26,7 +26,7 @@ match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
Precision: 2.50e+00
match ; Sz [4] ; GREPFIELD(static/info, '4 --', 7) ; -0.5
Precision: 7.49e-08
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -14.972232860000002
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -14.97223418
Precision: 1.26e-07
match ; Exchange energy ; GREPFIELD(static/info, 'Exchange =', 3) ; -2.51566982
Precision: 5.27e-06
......@@ -52,4 +52,4 @@ match ; Sy [6] ; GREPFIELD(static/info, '6 --', 6) ; 0.0
Precision: 2.50e+00
match ; Sz [4] ; GREPFIELD(static/info, '4 --', 7) ; -0.5
Precision: 2.50e+00
match ; Sz [6] ; GREPFIELD(static/info, '6 --', 7) ; 0.5
match ; Sz [6] ; GREPFIELD(static/info, '6 --', 7) ; 0.5
\ No newline at end of file
testsuite/finite_systems_3d/36-kli_x.01-gs.inp
+ 1
− 1
浏览文件 @ e35759ab
......@@ -18,7 +18,7 @@ XCFunctional = oep_x + lda_c_pz
1 | 1 | 1
%
ConvRelDens = 5e-6
ConvRelDens = 5e-7
ParKPoints = no
FilterPotentials = filter_none
......
testsuite/finite_systems_3d/36-kli_x.test
+ 4
− 4
浏览文件 @ e35759ab
......@@ -8,9 +8,9 @@ Enabled : Yes
Input: 36-kli_x.01-gs.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
Precision: 7.49e-08
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -14.973993120000001
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -14.97403692
Precision: 1.25e-07
match ; Exchange energy ; GREPFIELD(static/info, 'Exchange =', 3) ; -2.4915399099999997
match ; Exchange energy ; GREPFIELD(static/info, 'Exchange =', 3) ; -2.49154246
Precision: 4.06e-05
match ; Eigenvalue [1 up] ; GREPFIELD(static/info, '1 up', 3) ; -0.811454
Precision: 5.15e-06
......@@ -40,7 +40,7 @@ Precision: 3.15e-05
match ; Eigenvalue [4] ; GREPFIELD(static/info, '4 --', 3) ; -0.630966
Precision: 2.50e+00
match ; Sz [4] ; GREPFIELD(static/info, '4 --', 7) ; -0.5
Precision: 2.26e-05
match ; Eigenvalue [6] ; GREPFIELD(static/info, '6 --', 3) ; -0.451956
Precision: 1.95e-05
match ; Eigenvalue [6] ; GREPFIELD(static/info, '6 --', 3) ; -0.389707
Precision: 2.50e+00
match ; Sz [6] ; GREPFIELD(static/info, '6 --', 7) ; 0.5
testsuite/functionals/07-sic.test
+ 11
− 11
浏览文件 @ e35759ab
......@@ -55,18 +55,18 @@ Input : 07-sic.02-scdm.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
Precision: 3.34e-05
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -20.92809308
Precision: 3.77e-05
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -20.92809112
Precision: 1.00e-04
match ; Ion-ion energy ; GREPFIELD(static/info, 'Ion-ion =', 3) ; 0.0
Precision: 1.14e-05
match ; Eigenvalues sum ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -5.4915394399999995
Precision: 1.25e-05
match ; Hartree energy ; GREPFIELD(static/info, 'Hartree =', 3) ; 18.18233363
Precision: 1.73e-05
match ; Int[n*v_xc] ; GREPFIELD(static/info, 'Int\[n\*v_xc\] =', 3) ; -6.1915035
Precision: 7.80e-06
match ; Exchange energy ; GREPFIELD(static/info, 'Exchange =', 3) ; -3.44572351
Precision: 1.45e-05
match ; Eigenvalues sum ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -5.4915373999999995
Precision: 1.45e-05
match ; Hartree energy ; GREPFIELD(static/info, 'Hartree =', 3) ; 18.18233358
Precision: 1.78e-05
match ; Int[n*v_xc] ; GREPFIELD(static/info, 'Int\[n\*v_xc\] =', 3) ; -6.19150232
Precision: 8.19e-06
match ; Exchange energy ; GREPFIELD(static/info, 'Exchange =', 3) ; -3.44572283
Precision: 1.00e-04
match ; Correlation energy ; GREPFIELD(static/info, 'Correlation =', 3) ; 0.0
Precision: 1.02e-04
......@@ -81,4 +81,4 @@ match ; Eigenvalue 2 ; GREPFIELD(static/info, '2 --', 3) ; -0.5607
Precision: 2.80e-05
match ; Eigenvalue 3 ; GREPFIELD(static/info, '3 --', 3) ; -0.560317
Precision: 2.77e-04
match ; Eigenvalue 4 ; GREPFIELD(static/info, '4 --', 3) ; -0.55447
match ; Eigenvalue 4 ; GREPFIELD(static/info, '4 --', 3) ; -0.55447
\ No newline at end of file
testsuite/functionals/18-mgga.test
+ 17
− 17
浏览文件 @ e35759ab
......@@ -16,21 +16,21 @@ Precision: 1.00e-04
match ; Correlation energy ; GREPFIELD(static/info, 'Correlation =', 3) ; 0.0
Precision: 3.38e-07
match ; Total energy (libxc5) ; GREPFIELD(static/info, 'Total =', 3) ; -6.75022974
Precision: 1.50e-06
match ; Eigenvalues sum (libxc5) ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -2.9980961
match ; Total energy (libxc5) ; GREPFIELD(static/info, 'Total =', 3) ; -6.75054232
Precision: 1.50e-07
match ; Eigenvalues sum (libxc5) ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -2.99861991
Precision: 2.32e-07
match ; Hartree energy (libxc5) ; GREPFIELD(static/info, 'Hartree =', 3) ; 4.64160387
match ; Hartree energy (libxc5) ; GREPFIELD(static/info, 'Hartree =', 3) ; 4.64174142
Precision: 1.54e-07
match ; Int[n*v_xc] (libxc5) ; GREPFIELD(static/info, 'Int\[n\*v_xc\] =', 3) ; -3.07168977
Precision: 1.09e-08
match ; Exchange energy (libxc5) ; GREPFIELD(static/info, 'Exchange =', 3) ; -2.1819013000000003
match ; Int[n*v_xc] (libxc5) ; GREPFIELD(static/info, 'Int\[n\*v_xc\] =', 3) ; -3.07177286
Precision: 1.09e-07
match ; Exchange energy (libxc5) ; GREPFIELD(static/info, 'Exchange =', 3) ; -2.18195433
Precision: 5.42e-08
match ; Kinetic energy (libxc5) ; GREPFIELD(static/info, 'Kinetic =', 3) ; 10.84775135
match ; Kinetic energy (libxc5) ; GREPFIELD(static/info, 'Kinetic =', 3) ; 10.84813567
Precision: 1.00e-07
match ; External energy (libxc5) ; GREPFIELD(static/info, 'External =', 3) ; -20.05800189
Precision: 7.50e-06
match ; Eigenvalue [1] (libxc5) ; GREPFIELD(static/info, '1 --', 3) ; -1.4990480000000002
match ; External energy (libxc5) ; GREPFIELD(static/info, 'External =', 3) ; -20.05846461
Precision: 7.50e-05
match ; Eigenvalue [1] (libxc5) ; GREPFIELD(static/info, '1 --', 3) ; -1.4993100000000001
Precision: 3.47e-04
match ; energy_density ; LINEFIELD(static/energy_density.y\=0\,z\=0, 11, 2) ; 13.105682172774749
......@@ -40,17 +40,17 @@ Input: 18-mgga.02-br89_oep.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
Precision: 3.38e-07
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -6.75053969
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -6.75057236
Precision: 1.00e-04
match ; Ion-ion energy ; GREPFIELD(static/info, 'Ion-ion =', 3) ; 0.0
Precision: 1.50e-07
match ; Eigenvalues sum ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -2.9986377199999996
match ; Eigenvalues sum ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -2.99864127
Precision: 2.32e-07
match ; Hartree energy ; GREPFIELD(static/info, 'Hartree =', 3) ; 4.641713960000001
match ; Hartree energy ; GREPFIELD(static/info, 'Hartree =', 3) ; 4.64175188
Precision: 1.54e-07
match ; Int[n*v_xc] ; GREPFIELD(static/info, 'Int\[n\*v_xc\] =', 3) ; -3.07175568
match ; Int[n*v_xc] ; GREPFIELD(static/info, 'Int\[n\*v_xc\] =', 3) ; -3.0717791500000002
Precision: 1.09e-07
match ; Exchange energy ; GREPFIELD(static/info, 'Exchange =', 3) ; -2.18194368
match ; Exchange energy ; GREPFIELD(static/info, 'Exchange =', 3) ; -2.18195836
Precision: 1.00e-04
match ; Correlation energy ; GREPFIELD(static/info, 'Correlation =', 3) ; 0.0
Precision: 5.42e-08
......@@ -60,6 +60,6 @@ match ; External energy ; GREPFIELD(static/info, 'External =', 3) ; -2
Precision: 7.50e-06
match ; Eigenvalue [1] ; GREPFIELD(static/info, '1 --', 3) ; -1.499319
Precision: 1.09e-05
match ; Exchange energy (orbitals) ; GREPFIELD(static/info, 'Energy from the orbitals', 5) ; -2.181944
match ; Exchange energy (orbitals) ; GREPFIELD(static/info, 'Energy from the orbitals', 5) ; -2.181958
Precision: 5.22e-05
match ; Exchange energy (virial) ; GREPFIELD(static/info, 'Energy from the potential', 6) ; -1.04364
testsuite/periodic_systems/07-mgga.test
+ 10
− 10
浏览文件 @ e35759ab
......@@ -78,8 +78,8 @@ Precision: 8.93e-08
match ; Correlation energy (libxc5) ; GREPFIELD(static/info, 'Correlation =', 3) ; -1.7859350600000001
Precision: 1.76e-07
match ; Kinetic energy (libxc5) ; GREPFIELD(static/info, 'Kinetic =', 3) ; 35.17331377
Precision: 1.42e-09
match ; External energy (libxc5) ; GREPFIELD(static/info, 'External =', 3) ; -28.478744439999996
Precision: 6.05e-08
match ; External energy (libxc5) ; GREPFIELD(static/info, 'External =', 3) ; -28.478744485
Precision: 1.21e-04
match ; Eigenvalue [ k=1, n=1 ] (libxc5) ; GREPFIELD(static/info, '#k = 1', 3, 2) ; -0.24198
......@@ -129,12 +129,12 @@ match ; Energy [step 20] (libxc5) ; LINEFIELD(td.general/energy,
Precision: 1.00e-01
match ; Vector potential [step 1] ; LINEFIELD(td.general/gauge_field, -21, 3) ; 10.0
Precision: 4.96e-13
match ; Vector potential [step 5] (libxc5) ; LINEFIELD(td.general/gauge_field, -16, 3) ; 9.92866687723021
Precision: 9.72e-14
match ; Vector potential [step 10] (libxc5) ; LINEFIELD(td.general/gauge_field, -11, 3) ; 9.721533213344554
Precision: 9.39e-14
match ; Vector potential [step 15] (libxc5) ; LINEFIELD(td.general/gauge_field, -6, 3) ; 9.393406286839873
Precision: 2.78e-11
match ; Vector potential [step 5] (libxc5) ; LINEFIELD(td.general/gauge_field, -16, 3) ; 9.928666877211429
Precision: 1.66e-10
match ; Vector potential [step 10] (libxc5) ; LINEFIELD(td.general/gauge_field, -11, 3) ; 9.721533213250732
Precision: 5.32e-10
match ; Vector potential [step 15] (libxc5) ; LINEFIELD(td.general/gauge_field, -6, 3) ; 9.393406286543062
Precision: 4.48e-08
match ; Vector potential [step 20] (libxc5) ; LINEFIELD(td.general/gauge_field, -1, 3) ; 8.957517424
......@@ -159,7 +159,7 @@ match ; Eigenvalues sum ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -4
Precision: 2.12e-07
match ; Hartree energy ; GREPFIELD(static/info, 'Hartree =', 3) ; 4.24689942
Precision: 6.49e-08
match ; Exchange energy ; GREPFIELD(static/info, 'Exchange =', 3) ; -12.98520122
match ; Exchange energy ; GREPFIELD(static/info, 'Exchange =', 3) ; -12.98520118
Precision: 8.92e-08
match ; Correlation energy ; GREPFIELD(static/info, 'Correlation =', 3) ; -1.7849167599999998
Precision: 3.60e-07
......@@ -226,4 +226,4 @@ match ; External energy ; GREPFIELD(static/info, 'External =', 3) ; 14
Precision: 4.61e-05
match ; Eigenvalue [ k=1, n=1 ] ; GREPFIELD(static/info, '#k = 1', 3, 1) ; -0.921845
Precision: 4.12e-05
match ; Eigenvalue [ k=2, n=1 ] ; GREPFIELD(static/info, '#k = 2', 3, 1) ; -0.824003
match ; Eigenvalue [ k=2, n=1 ] ; GREPFIELD(static/info, '#k = 2', 3, 1) ; -0.824003
\ No newline at end of file
testsuite/periodic_systems/23-hybrids.test
+ 23
− 24
浏览文件 @ e35759ab
......@@ -33,25 +33,25 @@ match ; Eigenvalue 3 ; GREPFIELD(static/info, '#k = 2', 3, 3) ; -6
Input: 23-hybrids.02-ace_accel.inp
if(available cuda); then
Precision: 8.95e-08
Precision: 8.95e-08
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -17.894422979999998
Precision: 1.00e-15
Precision: 1.00e-15
match ; Ion-ion energy ; GREPFIELD(static/info, 'Ion-ion =', 3) ; 0.0
Precision: 8.94e-08
Precision: 8.94e-08
match ; Eigenvalues sum ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -17.886958059999998
Precision: 3.73e-07
Precision: 3.73e-07
match ; Hartree energy ; GREPFIELD(static/info, 'Hartree =', 3) ; 0.00746491
Precision: 1.35e-07
Precision: 1.35e-07
match ; Kinetic energy ; GREPFIELD(static/info, 'Kinetic =', 3) ; 0.27011072
Precision: 8.46e-08
Precision: 8.46e-08
match ; External energy ; GREPFIELD(static/info, 'External =', 3) ; -16.91481625
Precision: 2.50e-17
Precision: 2.50e-17
match ; k-point 2 (x) ; GREPFIELD(static/info, '#k = 2', 7) ; 0.025
Precision: 4.56e-04
Precision: 4.56e-04
match ; Eigenvalue 1 ; GREPFIELD(static/info, '#k = 2', 3, 1) ; -9.12865
Precision: 3.56e-05
Precision: 3.56e-05
match ; Eigenvalue 2 ; GREPFIELD(static/info, '#k = 2', 3, 2) ; -7.118487
Precision: 3.47e-05
Precision: 3.47e-05
match ; Eigenvalue 3 ; GREPFIELD(static/info, '#k = 2', 3, 3) ; -6.947847
else
match ; Error clfft missing ; GREPCOUNT(err, 'Accelerated FFT') ; 1
......@@ -90,26 +90,25 @@ if(available cuda); then
match ; Error match ; GREPCOUNT(err, 'DisableAccel') ; 1
else
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
Precision: 4.00e-07
Precision: 4.00e-07
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -8.00829004
Precision: 3.93e-06
Precision: 3.93e-06
match ; Ion-ion energy ; GREPFIELD(static/info, 'Ion-ion =', 3) ; -7.8578008
Precision: 5.50e-08
match ; Eigenvalues sum ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -0.29591026
Precision: 1.65e-07
match ; Eigenvalues sum ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -0.29591036
# Must not go bellow 1e-8. That is the print is truncated at 8 significant digits
Precision: 2.92e-07
Precision: 2.92e-07
match ; Hartree energy ; GREPFIELD(static/info, 'Hartree =', 3) ; 0.58324663
Precision: 1.57e-07
Precision: 1.57e-07
match ; Kinetic energy ; GREPFIELD(static/info, 'Kinetic =', 3) ; 3.130348730
Precision: 6.68e-08
match ; External energy ; GREPFIELD(static/info, 'External =', 3) ; -1.335229750
Precision: 1.67e-05
Precision: 1.15e-07
match ; External energy ; GREPFIELD(static/info, 'External =', 3) ; -1.3352298200000001
Precision: 1.67e-05
match ; k-point 2 (x) ; GREPFIELD(static/info, '#k = 2', 7) ; 0.333333
Precision: 1.33e-05
Precision: 1.33e-05
match ; Eigenvalue 1 ; GREPFIELD(static/info, '#k = 2', 3, 1) ; -0.265643
Precision: 2.47e-07
match ; Eigenvalue 2 ; GREPFIELD(static/info, '#k = 2', 3, 2) ; -0.049336000000000005
Precision: 6.18e-06
Precision: 5.50e-07
match ; Eigenvalue 2 ; GREPFIELD(static/info, '#k = 2', 3, 2) ; -0.049336500000000005
Precision: 6.18e-06
match ; Eigenvalue 3 ; GREPFIELD(static/info, '#k = 2', 3, 3) ; 0.123689
endif
testsuite/symmetries/08-symmetrization_mgga.test
+ 8
− 8
浏览文件 @ e35759ab
......@@ -9,11 +9,11 @@ Enabled : Yes
Input : 08-symmetrization_mgga.01-spg3_sym.inp
Precision: 2.90e-07
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -5.80464388
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -5.80464484
Precision: 2.66e-07
match ; Ion-ion energy ; GREPFIELD(static/info, 'Ion-ion =', 3) ; -5.328298460000001
Precision: 9.05e-07
match ; Eigenvalues sum ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -1.8093413
Precision: 9.05e-08
match ; Eigenvalues sum ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -1.80934226
Precision: 8.62e-08
match ; Hartree energy ; GREPFIELD(static/info, 'Hartree =', 3) ; 1.72483881
Precision: 1.00e-04
......@@ -27,14 +27,14 @@ match ; External energy ; GREPFIELD(static/info, 'External =', 3) ; -4
Precision: 7.36e-02
match ; Force 1 (x) ; GREPFIELD(static/info, '1 Si', 3) ; 0.279877752
Precision: 6.14e-15
match ; Force 1 (y) ; GREPFIELD(static/info, '1 Si', 4) ; -5.80018363e-11
Precision: 3.92e-15
match ; Force 1 (y) ; GREPFIELD(static/info, '1 Si', 4) ; -1.9418976600000004e-10
Precision: 3.43e-02
match ; Force 1 (z) ; GREPFIELD(static/info, '1 Si', 5) ; 0.0954088336
Precision: 7.36e-02
match ; Force 2 (x) ; GREPFIELD(static/info, '2 Si', 3) ; -0.279877752
Precision: 6.14e-15
match ; Force 2 (y) ; GREPFIELD(static/info, '2 Si', 4) ; 5.80018363e-11
Precision: 3.92e-15
match ; Force 2 (y) ; GREPFIELD(static/info, '2 Si', 4) ; 1.9418976600000004e-10
Precision: 3.43e-02
match ; Force 2 (z) ; GREPFIELD(static/info, '2 Si', 5) ; -0.0954088336
......@@ -59,4 +59,4 @@ match ; Eigenvalue [ k=1, n=2 ] ; GREPFIELD(static/info, '#k = 1',
Precision: 6.75e-06
match ; Eigenvalue [ k=1, n=3 ] ; GREPFIELD(static/info, '#k = 1', 3, 3) ; -0.135081
Precision: 5.36e-06
match ; Eigenvalue [ k=1, n=4 ] ; GREPFIELD(static/info, '#k = 1', 3, 4) ; -0.107107
match ; Eigenvalue [ k=1, n=4 ] ; GREPFIELD(static/info, '#k = 1', 3, 4) ; -0.107107
\ No newline at end of file
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