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提交 c67ac132 编辑于 作者: micaeljtoliveira's avatar micaeljtoliveira
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Add a check to all GS calculations to see if they have converged or not.

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testsuite/finite_systems_1d/01-hydrogen.test
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......@@ -16,6 +16,7 @@ Enabled : Yes
# prints in the static/eigenvalues file.
Input: 01-hydrogen.01-ground_state.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -0.66978603
match ; CALC_MODE calls ; GREPFIELD(profiling/time.*, 'CALC_MODE', 2); 1
......
testsuite/finite_systems_1d/02-neon_mpi.test
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......@@ -12,12 +12,14 @@ Enabled : Yes
# specify on how many processors we should run this test
Processors : 3
Input : 02-neon_mpi.01-ground_state-IP_par_domains.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -87.55795211
match ; Eigenvalue 5 ; GREPFIELD(static/info, ' 5 -- ', 3) ; -3.987813
match ; Eigenvalue 6 ; GREPFIELD(static/info, ' 6 -- ', 3) ; -3.088058
Input : 02-neon_mpi.02-ground_state-kli_par_domains.inp
Precision : 0.0004
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -61.03815
# there can be disturbingly large run-to-run variation of this number
match ; Eigenvalue 5 ; GREPFIELD(static/info, ' 5 -- ', 3) ; -0.051170
......
testsuite/finite_systems_1d/09-morse.test
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......@@ -15,6 +15,8 @@ Enabled : Yes
# of an OH bond in a water molecule, modeled with the Morse potential.
Input: 09-morse.01-gs.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
Input: 09-morse.02-unocc.inp
match ; 'E[nu=0]' ; GREPFIELD(static/eigenvalues, ' 1 -- ', 3) ; -0.190472
......
testsuite/finite_systems_2d/01-quadratic_box.test
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......@@ -9,6 +9,7 @@ Enabled : Yes
# E. Rasanen et al., Phys. Rev. B 67, 235307 (2003).
# This input file is just the particle in a box in 2D calculation.
Input : 01-quadratic_box.01-ground_state.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Eigenvalue ; GREPFIELD(static/info, '1 --', 3) ; 0.999921
match ; Occupation ; GREPFIELD(static/info, '1 --', 4) ; 1.000000
......@@ -16,6 +17,7 @@ match ; Occupation ; GREPFIELD(static/info, '1 --', 4) ; 1.000000
# This adds the Hartree interaction in 2D to the previous particle in a box example.
# To make it more meaningful, it uses two electrons.
Input : 01-quadratic_box.02-hartree.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Eigenvalue ; GREPFIELD(static/info, '1 --', 3) ; 3.768933
match ; Occupation ; GREPFIELD(static/info, '1 --', 4) ; 2.000000
......@@ -24,6 +26,7 @@ match ; Occupation ; GREPFIELD(static/info, '1 --', 4) ; 2.000000
# obtains one point in Fig. 3 of [E. Rasanen et al., Phys. Rev. B 67, 235307 (2003)]: that
# corresponding to the chemical potential for the two-electron dot, with beta = 1.
Input : 01-quadratic_box.03-hartree+xc.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; 3.35400744
match ; Eigenvalue ; GREPFIELD(static/info, '1 --', 3) ; 2.739407
......@@ -33,4 +36,5 @@ match ; Eigenvalue ; GREPFIELD(static/info, '1 --', 3) ; 2.739407
# in Fig. 3 of [E. Rasanen et al., Phys. Rev. B 67, 235307 (2003)]:
# that point corresponding to the chemical potential for the three-electron dot, with beta = 1.
Input : 01-quadratic_box.04-spin_polarized.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; 7.75925832
testsuite/finite_systems_2d/02-fock-darwin.test
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......@@ -23,6 +23,7 @@ Enabled : Yes
Input : 02-fock-darwin.01-ground_state.inp
Precision : 1e-5
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Eigenvalue 1 ; GREPFIELD(static/info, ' 1 --', 3) ; 0.250200
match ; Eigenvalue 2 ; GREPFIELD(static/info, ' 2 --', 3) ; 0.490400
match ; Eigenvalue 3 ; GREPFIELD(static/info, ' 3 --', 3) ; 0.510400
......@@ -43,6 +44,7 @@ match ; Eigenvalue 10 ; GREPFIELD(static/info, '10 --', 3) ; 1.030798
Input : 02-fock-darwin.02-ground_state.inp
Precision : 1e-5
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Eigenvalue 1 ; GREPFIELD(static/info, ' 1 --', 3) ; 0.999900
match ; Eigenvalue 5 ; GREPFIELD(static/info, ' 5 --', 3) ; 2.000000
match ; Eigenvalue 9 ; GREPFIELD(static/info, ' 9 --', 3) ; 2.999900
......@@ -56,6 +58,7 @@ match ; Eigenvalue 17 ; GREPFIELD(static/info, '17 --', 3) ; 4.000000
Input : 02-fock-darwin.03-ground_state.inp
Precision : 1e-5
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Eigenvalue 1 ; GREPFIELD(static/info, ' 1 --', 3) ; 0.869168
match ; Eigenvalue 3 ; GREPFIELD(static/info, ' 3 --', 3) ; 2.116862
match ; Eigenvalue 5 ; GREPFIELD(static/info, ' 5 --', 3) ; 3.101960
......@@ -71,5 +74,6 @@ match ; Eigenvalue 7 ; GREPFIELD(static/info, ' 7 --', 3) ; 3.476506
Input : 02-fock-darwin.04-ground_state.inp
Precision : 1e-5
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Eigenvalue 1 ; GREPFIELD(static/info, ' 1 --', 3) ; 6.215340
match ; Eigenvalue 4 ; GREPFIELD(static/info, ' 4 --', 3) ; 11.875568
testsuite/finite_systems_2d/03-helium_atom.test
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......@@ -19,10 +19,12 @@ Enabled : Yes
# In this case, the electron-electron interaction is not exactly a soft-Coulomb
# interaction. The total energy reproduces the -77.3eV quoted in the paper.
Input: 03-helium_atom.01-ground_state.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -2.84045149
# This second example reproduces the ground-state calculation present in
# [W.-C. Liu et al, Phys. Rev. Lett. 83, 520 (1999)]
# The total energy reproduces the -2.238Ha quoted in the paper.
Input: 03-helium_atom.02-ground_state.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -2.23825108
testsuite/finite_systems_2d/04-biot_savart.test
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......@@ -21,5 +21,6 @@ Enabled : Yes
# is 0.0002731 au, quite close to the value produced by the test.
Input: 04-biot_savart.01-gs.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Current flow ; GREPFIELD(static/current-flow, '# Flow', 5) ; -0.180741589461E-01
match ; Magnetic Field at loop center ; LINEFIELD(static/Bind_z.x=0\,z=0, 87, 2) ; 2.81319023461392E-004
testsuite/finite_systems_2d/05-spin_precession.test
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......@@ -9,7 +9,7 @@ Enabled : Yes
# electron around the axis determined by a static magnetic field.
Input: 05-spin_precession.01-ground_state.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; 0.24999997
Input: 05-spin_precession.02-time_propagation.inp
......
testsuite/finite_systems_2d/07-modelmb.test
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......@@ -7,6 +7,7 @@ Enabled : Yes
Input : 07-modelmb.01-gs.inp
match ; SCF converged ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Eigenvalue 1 ; GREPFIELD(static/info, ' 1 --', 3) ; -0.635661
match ; Eigenvalue 2 ; GREPFIELD(static/info, ' 2 --', 3) ; -0.396570
match ; Eigenvalue 3 ; GREPFIELD(static/info, ' 3 --', 3) ; -0.381559
......
testsuite/finite_systems_2d/08-gdlib.test
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......@@ -8,6 +8,7 @@ Enabled : Yes
Input : 08-gdlib.01-gs.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; 0.50252348
match ; Eigenvalue ; GREPFIELD(static/info, ' 1 --', 3) ; 0.502523
match ; Dipole x ; GREPFIELD(static/info, '<x> =', 3) ; 1.03804E+00
......
testsuite/finite_systems_3d/01-carbon_atom.test
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......@@ -21,6 +21,7 @@ Enabled : Yes
# It would be nice to investigate the reason for the small
# discrepancy...
Input: 01-carbon_atom.01-psf_l0.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
Precision: 0.00011
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -146.74144572
match ; Eigenvalue [1up] ; GREPFIELD(static/info, '1 up', 3) ; -14.461702
......@@ -31,6 +32,7 @@ match ; Occupation [4down] ; GREPFIELD(static/info, '4 dn', 4) ; 0.000000
# Now we repeat the calculation but making use of the l=1 component
# of the pseudopotential to build the local component.
Input: 01-carbon_atom.02-psf_l1.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -146.81362567
match ; Eigenvalue [1up] ; GREPFIELD(static/info, '1 up', 3) ; -14.466513
match ; Occupation [1up] ; GREPFIELD(static/info, '1 up', 4) ; 1.000000
......@@ -41,6 +43,7 @@ match ; Occupation [4down] ; GREPFIELD(static/info, '4 dn', 4) ; 0.000000
Processors: 1
# double grid not implemented in parallel
Input: 01-carbon_atom.03-ground_state_double_grid.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -146.66216092
match ; Eigenvalue [1up] ; GREPFIELD(static/info, '1 up', 3) ; -14.418842
match ; Occupation [1up] ; GREPFIELD(static/info, '1 up', 4) ; 1.000000
......
testsuite/finite_systems_3d/02-curvilinear_coordinates.test
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......@@ -10,6 +10,7 @@ Processors : 1
# there is only one state, so we cannot use state parallelization
Input: 02-curvilinear_coordinates.01-gygi.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -2.86805481
match ; Ion-ion energy ; GREPFIELD(static/info, 'Ion-ion =', 3) ; 0.00000000
match ; Eigenvalues sum ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -1.15215173
......
testsuite/finite_systems_3d/03-magnetic.test
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......@@ -6,6 +6,7 @@ TestGroups : long-run, finite_systems_3d
Enabled : Yes
Input: 03-magnetic.01-gs-unpolarized.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Eigenvalue 1 ; GREPFIELD(static/info, ' 1 --', 3) ; -0.248426
match ; Eigenvalue 2 ; GREPFIELD(static/info, ' 2 --', 3) ; -0.056939
match ; Eigenvalue 3 ; GREPFIELD(static/info, ' 3 --', 3) ; -0.048611
......@@ -22,6 +23,7 @@ match ; Energy [step 15] ; LINEFIELD(td.general/energy, -6, 3) ; -1.897585897744
match ; Energy [step 20] ; LINEFIELD(td.general/energy, -1, 3) ; -1.897585936817e+00
Input: 03-magnetic.03-gs-polarized.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Eigenvalue 1 up ; GREPFIELD(static/info, ' 1 up', 3) ; -0.223895
match ; Eigenvalue 2 up ; GREPFIELD(static/info, ' 2 up', 3) ; -0.033319
match ; Eigenvalue 3 up ; GREPFIELD(static/info, ' 3 up', 3) ; -0.025279
......@@ -42,6 +44,7 @@ match ; Energy [step 15] ; LINEFIELD(td.general/energy, -6, 3) ; -1.911652069280
match ; Energy [step 20] ; LINEFIELD(td.general/energy, -1, 3) ; -1.911652106716e+00
Input: 03-magnetic.05-gs-spinors.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Eigenvalue 1 ; GREPFIELD(static/info, ' 1 --', 3) ; -0.270007
match ; Eigenvalue 2 ; GREPFIELD(static/info, ' 2 --', 3) ; -0.223101
match ; Eigenvalue 3 ; GREPFIELD(static/info, ' 3 --', 3) ; -0.077802
......
testsuite/finite_systems_3d/04-jellium.test
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......@@ -13,6 +13,7 @@ Enabled : Yes
#
Input: 04-jellium.01-ground_state.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -0.57652032
match ; Eigenvalue [s] ; GREPFIELD(static/info, '1 --', 3) ; -0.167698
match ; Eigenvalue [p] ; GREPFIELD(static/info, '2 --', 3) ; -0.122636
......
testsuite/finite_systems_3d/05-output.test
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......@@ -6,6 +6,7 @@ TestGroups : short-run, finite_systems_3d
Enabled : Yes
Input: 05-output.01-gs.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -11.99584633
#geometry
......
testsuite/finite_systems_3d/06-restart.test
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......@@ -12,30 +12,35 @@ Enabled : Yes
Precision : 2.0e-6
# First start a ground state calculation that uses the mixing of the density
Input: 06-restart.01-gs_mixrho.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF *not* converged') ; 1
match ; Eigenvalue [up] ; GREPFIELD(workdir/static/info, '1 up', 3) ; -0.013820
match ; Eigenvalue [dn] ; GREPFIELD(workdir/static/info, '1 dn', 3) ; -0.085148
# Now restart the previous calculation reading the states, the density, and the mixing
Input: 06-restart.02-restart_gs_mixrho.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF *not* converged') ; 1
match ; Eigenvalue [up] ; GREPFIELD(workdir/static/info, '1 up', 3) ; -0.014038
match ; Eigenvalue [dn] ; GREPFIELD(workdir/static/info, '1 dn', 3) ; -0.085315
# Start again a ground state calculation, this time using the mixing of the potential
Input: 06-restart.03-gs_mixvhxc.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF *not* converged') ; 1
match ; Eigenvalue [up] ; GREPFIELD(workdir/static/info, '1 up', 3) ; -0.014101
match ; Eigenvalue [dn] ; GREPFIELD(workdir/static/info, '1 dn', 3) ; -0.085397
# Now restart the previous calculation reading the states, the potential, and the mixing
Input: 06-restart.04-restart_gs_mixvhxc.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF *not* converged') ; 1
match ; Eigenvalue [up] ; GREPFIELD(workdir/static/info, '1 up', 3) ; -0.014047
match ; Eigenvalue [dn] ; GREPFIELD(workdir/static/info, '1 dn', 3) ; -0.085321
# Restart the previous calculation reading only the states
Input: 06-restart.05-restart_gs.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Eigenvalue [up] ; GREPFIELD(workdir/static/info, '1 up', 3) ; -0.014047
match ; Eigenvalue [dn] ; GREPFIELD(workdir/static/info, '1 dn', 3) ; -0.085321
......
testsuite/finite_systems_3d/07-spin_orbit_coupling.test
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......@@ -7,6 +7,7 @@ Enabled : Yes
Input: 07-spin_orbit_coupling.01-hgh.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF *not* converged') ; 1
match ; Eigenvalue 1 ; GREPFIELD(static/info, ' 1 --', 3) ; -28.175360
match ; Eigenvalue 3 ; GREPFIELD(static/info, ' 3 --', 3) ; -27.240714
match ; Eigenvalue 5 ; GREPFIELD(static/info, ' 5 --', 3) ; -17.891692
......@@ -31,6 +32,7 @@ Precision : default
ExtraFile : 07-spin_orbit_coupling.02-xe-pseudo.upf
Input: 07-spin_orbit_coupling.02-rkb.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF *not* converged') ; 1
match ; Eigenvalue 1 ; GREPFIELD(static/info, ' 1 --', 3) ; -27.453161
match ; Eigenvalue 3 ; GREPFIELD(static/info, ' 3 --', 3) ; -26.499540
match ; Eigenvalue 5 ; GREPFIELD(static/info, ' 5 --', 3) ; -17.319167
......
testsuite/finite_systems_3d/08-spin_orbit_coupling_full.test
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......@@ -7,6 +7,7 @@ Enabled : Yes
Input: 08-spin_orbit_coupling_full.01-hgh.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Eigenvalue 1 ; GREPFIELD(static/info, ' 1 --', 3) ; -27.322244
match ; Eigenvalue 3 ; GREPFIELD(static/info, ' 3 --', 3) ; -26.422600
match ; Eigenvalue 5 ; GREPFIELD(static/info, ' 5 --', 3) ; -17.231805
......@@ -29,6 +30,7 @@ match ; Force ; GREPFIELD(static/info, 'Forces on the ions', 3, 2) ; -0.
ExtraFile: 08-spin_orbit_coupling_full.Xe.UPF
Input: 08-spin_orbit_coupling_full.02-rkb.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Eigenvalue 1 ; GREPFIELD(static/info, ' 1 --', 3) ; -27.330226
match ; Eigenvalue 3 ; GREPFIELD(static/info, ' 3 --', 3) ; -26.439545
match ; Eigenvalue 5 ; GREPFIELD(static/info, ' 5 --', 3) ; -17.128970
......
testsuite/finite_systems_3d/09-spinors.test
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......@@ -6,6 +6,7 @@ TestGroups : short-run, finite_systems_3d
Enabled : Yes
Input: 09-spinors.01-ground_state.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -0.17669593
match ; External energy ; GREPFIELD(static/info, 'External =', 3) ; -0.29125118
match ; Eigenvalue ; GREPFIELD(static/info, '1 --', 3) ; -0.085321
......@@ -17,6 +18,7 @@ match ; my ; GREPFIELD(static/info, 'Local Magnetic Moments', 4, 2) ;
match ; mz ; GREPFIELD(static/info, 'Local Magnetic Moments', 5, 2) ; 0.838398
Input: 09-spinors.02-rmmdiis.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -0.17669575
match ; External energy ; GREPFIELD(static/info, 'External =', 3) ; -0.29125111
match ; Eigenvalue ; GREPFIELD(static/info, '1 --', 3) ; -0.085321
......@@ -31,6 +33,7 @@ match ; mz ; GREPFIELD(static/info, 'Local Magnetic Moments', 5, 2) ;
# It is due to the small radius and large spacing.
Input: 09-spinors.03-rmmdiis_extra_states.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -0.17669585
match ; External energy ; GREPFIELD(static/info, 'External =', 3) ; -0.29125110
match ; Eigenvalue ; GREPFIELD(static/info, '1 --', 3) ; -0.085321
......
testsuite/finite_systems_3d/10-fullerene.test
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......@@ -9,6 +9,7 @@ Processors : 4
ExtraFile : 10-fullerene.geometry.xyz
Input : 10-fullerene.01-gs.inp
match ; SCF convergence ; GREPCOUNT(static/info, 'SCF converged') ; 1
match ; Total energy ; GREPFIELD(static/info, 'Total =', 3) ; -318.47795089
match ; Ion-ion energy ; GREPFIELD(static/info, 'Ion-ion =', 3) ; 3706.61771965
match ; Eigenvalues sum ; GREPFIELD(static/info, 'Eigenvalues =', 3) ; -68.51711735
......
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