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Adjust 16 thresholds due to new collocate implementation
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@oschuett
oschuett committed Jun 25, 2020
1 parent c4214a0 commit c8191ae
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Showing 10 changed files with 16 additions and 16 deletions.
2 changes: 1 addition & 1 deletion tests/QMMM/QS/regtest-1/TEST_FILES
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Expand Up @@ -26,5 +26,5 @@ H2O-qmmm-gauss-17.inp 7 1.0E-14
H2O-qmmm-gauss-18.inp 7 6e-12 -17.4328106395
H2O-qmmm-gauss-19.inp 7 6e-12 -17.4328106395
H2O-qmmm-none-force-mixing-1.inp 1 6e-13 -33.47241414134874
H2O-qmmm-gauss-force-mixing-1.inp 1 5e-13 -50.19552620361094
H2O-qmmm-gauss-force-mixing-1.inp 1 6e-13 -50.19552620361094
#EOF
6 changes: 3 additions & 3 deletions tests/QMMM/QS/regtest-3/TEST_FILES
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Expand Up @@ -4,10 +4,10 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# QM/MM links
C4H10-qmmm-gauss-0.inp 1 3e-14 -27.99541166137045
C4H10-qmmm-gauss-0.inp 1 4e-14 -27.99541166137045
C4H10-qmmm-gauss-1.inp 1 2e-14 -27.99615935897715
C4H10-qmmm-gauss-2.inp 7 1.0E-14 -14.5644203760
C4H10-qmmm-gauss-3.inp 1 8e-14 -16.28646466174783
C4H10-qmmm-gauss-3.inp 1 1e-13 -16.28646466174783
C4H10-qmmm-gauss-4.inp 1 2e-13 -14.20640099562936
C4H10-qmmm-gauss-5.inp 1 2e-13 -14.20640099562948
C4H10-qmmm-gauss-6.inp 1 1E-13 -14.20640099562919
Expand All @@ -17,7 +17,7 @@ C4H10-qmmm-gauss-10.inp 7 1.0E-14 -
C4H10-qmmm-gauss-11.inp 7 1.0E-14 -69.4186451942
C11H24-qmmm-gauss-0.inp 7 1.0E-14 -27.4305594836
sio2-qmmm-gauss-1.inp 1 2e-13 -487.25602648630161
sio2-qmmm-gauss-2.inp 1 2e-13 -487.31898448582240
sio2-qmmm-gauss-2.inp 1 3e-13 -487.31898448582240
sio2-qmmm-gauss-3.inp 1 2e-13 -488.02714102063817
constr.inp 7 7e-12 -28.231415141199999
# different parallel scheme
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2 changes: 1 addition & 1 deletion tests/QMMM/QS/regtest-gapw/TEST_FILES
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Expand Up @@ -4,7 +4,7 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# QM/MM
C11H24-qmmmgapwall-gauss-0.inp 1 5e-14 -156.88271046728136
C11H24-qmmmgapwall-gauss-0.inp 1 7e-14 -156.88271046728136
C11H24-qmmmgapw-gauss-0.inp 7 7e-12 -28.042197352500001
H2O-qmmm-gapw-fdbg.inp 1 7e-14 -16.93909155475008
H2O-qmmm-hfx.inp 2 1e-11 -17.6043379384
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4 changes: 2 additions & 2 deletions tests/QS/regtest-dm-ls-scf-3/TEST_FILES
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@@ -1,9 +1,9 @@
H2O-32-dftb-ls-7.inp 11 1e-14 -65.156508767453730
H2O-32-dftb-ls-8.inp 11 1e-14 -65.156509052448342
H2O-32-dftb-trs4-dyn.inp 11 1e-14 -32.574186126112359
H2_curvy-1.inp 11 1e-13 -27.808687287777047
H2_curvy-1.inp 11 2e-13 -27.808687287777047
H2_curvy-2.inp 11 2e-13 -27.808687287777051
H2_curvy-3.inp 11 1e-13 -27.808687287777047
H2_curvy-3.inp 11 2e-13 -27.808687287777047
H2O-chebyshev-01.inp 11 1e-14 -32.574187281046839
H2O-ewindow-01.inp 11 2e-13 -17.178459065026125
H2O-dft-ecube.inp 11 1e-13 -51.496123149381503
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2 changes: 1 addition & 1 deletion tests/QS/regtest-gapw-4/TEST_FILES
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Expand Up @@ -28,7 +28,7 @@ H2O_Onopaw_gop.inp 1 1e-13
Fe.inp 1 6e-14 -1169.32261586004188
# GAPW with an external potential
H2O_constant_extpot_GAPW.inp 1 2e-13 -17.156932432160339
H2O_uniform_efield_GAPW.inp 1 6e-14 -17.15696477358598
H2O_uniform_efield_GAPW.inp 1 2e-13 -17.15696477358598
#XAS with for beta channel
O2_xas_beta_spin.inp 84 2e-14 -20.79715367779695
#EOF
2 changes: 1 addition & 1 deletion tests/QS/regtest-gapw/TEST_FILES
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Expand Up @@ -32,7 +32,7 @@ Be_GAPW.inp 1 7e-13
# Single atom isolated function
Na_atom.inp 1 5e-13 -154.80563563671905
#
h2o_dist.inp 1 5e-13 -17.10541211310302
h2o_dist.inp 1 6e-13 -17.10541211310302
H2S-gapw-gop.inp 1 5e-13 -11.25667348799467
H2S-gapw-ot.inp 1 1e-12 -11.03318649928833
H2S-gapw-gop-ot.inp 1 3e-13 -11.25777225805304
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2 changes: 1 addition & 1 deletion tests/QS/regtest-linearscaling/TEST_FILES
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Expand Up @@ -5,5 +5,5 @@
# for details see cp2k/tools/do_regtest
test-shrt.inp 0
w3-filter.inp 1 8.0E-13 -51.14051793253244
w3-filter-2.inp 1 6.0E-14 -78.30555080313505
w3-filter-2.inp 1 7e-14 -78.30555080313505
#EOF
2 changes: 1 addition & 1 deletion tests/QS/regtest-lrigpw/TEST_FILES
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Expand Up @@ -13,7 +13,7 @@ O2_opt_lribas_contract.inp 46 1.0E-14
O2_debug_ints.inp 0
H2O_lri_stress.inp 1 6e-13 -17.14960221355828
H2O_lri_inv_autoselect.inp 1 6e-13 -17.14529622380567
H2O_lri_shg.inp 1 4e-13 -10.25090613732518
H2O_lri_shg.inp 1 5e-13 -10.25090613732518
H2O_lri_molopt.inp 1 1e-07 -17.16069016913325
H2O_lri_ppl.inp 72 1e-07 0.00096169
#EOF
8 changes: 4 additions & 4 deletions tests/QS/regtest-ot-2/TEST_FILES
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Expand Up @@ -28,10 +28,10 @@ H2O-1.inp 1 5e-14
# outer scf with FULL_ALL
H2O.inp 1 4e-13 -17.16150637179184
# different parallel distributions
H2O-dist-1.inp 1 5.0E-14 -34.28553811389267
H2O-dist-2.inp 1 5.0E-14 -34.28553811389267
H2O-dist-3.inp 1 5.0E-14 -34.28553811389267
H2O-dist-4.inp 1 5.0E-14 -34.28553811389267
H2O-dist-1.inp 1 7e-14 -34.28553811389267
H2O-dist-2.inp 1 7e-14 -34.28553811389267
H2O-dist-3.inp 1 7e-14 -34.28553811389267
H2O-dist-4.inp 1 7e-14 -34.28553811389267
H2O-dist-8.inp 1 8e-14 -33.47012389900991
H2_trip.inp 1 2e-12 -0.71619563505473
C-sic-1.inp 1 5e-13 -5.25260234791279
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2 changes: 1 addition & 1 deletion tests/QS/regtest-xc/TEST_FILES
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Expand Up @@ -15,5 +15,5 @@
1H2_PBE.inp 1 5e-14 -1.15888443195058
3H2_PBE.inp 1 8e-13 -0.79527067237622
1H2_PBEsol.inp 1 2e-13 -1.14060061541955
3H2_PBEsol.inp 1 8e-14 -0.77570074529878
3H2_PBEsol.inp 1 1e-13 -0.77570074529878
#EOF

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