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Adjust 34 thresholds due to faster collocate general kernel
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@oschuett
oschuett committed Sep 23, 2020
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Showing 20 changed files with 34 additions and 34 deletions.
4 changes: 2 additions & 2 deletions tests/LIBTEST/TEST_FILES
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Expand Up @@ -33,8 +33,8 @@ test_eri_mme_performance.inp 0
test_minimax.inp 0
test_shg_integrals_01.inp 0
test_shg_integrals_02.inp 0
grid_ref_backend_ortho.inp 1 1e-14 -21.04944231395059
grid_validate_ortho.inp 1 1e-14 -21.04944231395059
grid_ref_backend_ortho.inp 1 2e-14 -21.04944231395059
grid_validate_ortho.inp 1 2e-14 -21.04944231395059
grid_ref_backend_nonortho.inp 1 5e-13 -18.04976254476928
grid_validate_nonortho.inp 1 5e-13 -18.04976254476928
#EOF
8 changes: 4 additions & 4 deletions tests/QMMM/QS/regtest-1/TEST_FILES
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Expand Up @@ -4,16 +4,16 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# QM/MM
Ar-qmmm.inp 1 7e-12 -5.23877205327694
H2O-qmmm-gauss-1.inp 1 5e-14 -16.70851092184132
Ar-qmmm.inp 1 2e-11 -5.23877205327694
H2O-qmmm-gauss-1.inp 1 9e-14 -16.70851092184132
H2O-qmmm-gauss-2.inp 1 2e-13 -16.86188849951898
H2O-qmmm-gauss-3.inp 1 2e-13 -16.83342020737120
H2O-qmmm-gauss-4.inp 7 1.0E-14 -16.8201504947
H2O-qmmm-gauss-5.inp 1 2e-13 -16.86188849951898
H2O-qmmm-gauss-6.inp 1 2e-13 -16.78375982393304
H2O-qmmm-gauss-7.inp 1 2e-13 -16.89896479548539
H2O-qmmm-gauss-8.inp 1 2e-13 -16.87501328403041
H2O-qmmm-gauss-9.inp 1 5e-14 -16.69361998788292
H2O-qmmm-gauss-9.inp 1 9e-14 -16.69361998788292
H2O-qmmm-gauss-10.inp 1 2e-13 -16.76034008277382
H2O-qmmm-gauss-11.inp 7 1.0E-14 -16.5977721447
H2O-qmmm-gauss-12.inp 1 2e-13 -16.85836829399367
Expand All @@ -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 6e-13 -50.19552620361094
H2O-qmmm-gauss-force-mixing-1.inp 1 7e-13 -50.19552620361094
#EOF
2 changes: 1 addition & 1 deletion tests/QMMM/QS/regtest-2-swave/TEST_FILES
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Expand Up @@ -7,7 +7,7 @@
H2O-qmmm-gauss-14-geep-2.inp 1 2e-12 -12.90734521130708
H2O-qmmm-gauss-14-geep-3.inp 1 2e-12 -12.912834083299121
H2O-qmmm-gauss-14-geep-4.inp 1 2e-12 -12.91058208430419
H2O-qmmm-gauss-14-geep-5.inp 1 2e-13 -12.94682754743678
H2O-qmmm-gauss-14-geep-5.inp 1 3e-13 -12.94682754743678
H2O-qmmm-gauss-14-geep-6.inp 1 1e-12 -12.92452860733718
H2O-qmmm-gauss-14-geep-7.inp 1 1e-12 -12.92123918724425
H2O-qmmm-gauss-14-geep-8.inp 1 2e-12 -12.91960951301941
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2 changes: 1 addition & 1 deletion tests/QMMM/QS/regtest-3/TEST_FILES
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Expand Up @@ -5,7 +5,7 @@
# for details see cp2k/tools/do_regtest
# QM/MM links
C4H10-qmmm-gauss-0.inp 1 4e-14 -27.99541166137045
C4H10-qmmm-gauss-1.inp 1 2e-14 -27.99615935897715
C4H10-qmmm-gauss-1.inp 1 5e-14 -27.99615935897715
C4H10-qmmm-gauss-2.inp 7 1.0E-14 -14.5644203760
C4H10-qmmm-gauss-3.inp 1 2e-13 -16.28646466174783
C4H10-qmmm-gauss-4.inp 1 2e-13 -14.20640099562936
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2 changes: 1 addition & 1 deletion tests/QMMM/QS/regtest-4/TEST_FILES
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Expand Up @@ -13,5 +13,5 @@ crys_per_qmmm_none.inp 1 7e-12 -0.
acn-qmmm-re.inp 1 1e-12 -14.78512402427952
# check a qm/mm nasty topology
acn-conn-1.inp 1 2e-10 -291.98859134043812
wat_nacl.inp 11 8e-14 -16.691503876246994
wat_nacl.inp 11 2e-13 -16.691503876246994
#EOF
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 1e-13 -156.88271046728136
C11H24-qmmmgapwall-gauss-0.inp 1 2e-13 -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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2 changes: 1 addition & 1 deletion tests/QMMM/QS/regtest-lrigpw/TEST_FILES
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Expand Up @@ -4,5 +4,5 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# QM/MM links
C11H24-qmmm-gauss-0-lrigpw.inp 1 5.0E-13 -28.00745026098060
C11H24-qmmm-gauss-0-lrigpw.inp 1 6.0E-13 -28.00745026098060
#EOF
6 changes: 3 additions & 3 deletions tests/QS/regtest-admm-4/TEST_FILES
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@@ -1,7 +1,7 @@
H2+-BLOCKED-PURIFY-BLOCKED.inp 1 2e-12 -0.49553675525916002
2H2O-BLOCKED-PURIFY-OFF.inp 1 2e-13 -34.07703448825141
2H2O-BLOCKED-PURIFY-FULL.inp 1 2e-13 -34.07711205541384
2H2O-BLOCKED-PURIFY-BLOCKED.inp 1 2e-13 -34.07703448825141
2H2O-BLOCKED-PURIFY-OFF.inp 1 3e-13 -34.07703448825141
2H2O-BLOCKED-PURIFY-FULL.inp 1 3e-13 -34.07711205541384
2H2O-BLOCKED-PURIFY-BLOCKED.inp 1 3e-13 -34.07703448825141
MD-1.inp 1 2e-10 -8.0907001008828097
MD-2_OT.inp 1 1E-10 -8.0881569069021495
MD-2_no_OT.inp 1 2e-11 -8.0881759470416394
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2 changes: 1 addition & 1 deletion tests/QS/regtest-admm-dm/TEST_FILES
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Expand Up @@ -6,6 +6,6 @@ CH3-BP-NONE_DM.inp 1 5e-13
CH3-BP-NONE_DM_OT_OFF.inp 1 5.0E-14 -7.39804787149080
CH4-BP-NONE_DM.inp 1 2e-13 -8.07630758920456
CH4-BP-NONE_DM_OT_OFF.inp 1 5e-14 -8.07712135364825
2H2O-BLOCKED-NONE_DM.inp 1 2e-13 -34.07703448825141
2H2O-BLOCKED-NONE_DM.inp 1 3e-13 -34.07703448825141
H2+-BLOCKED-NONE_DM.inp 1 2e-12 -0.45795647554813002
#EOF
8 changes: 4 additions & 4 deletions tests/QS/regtest-cdft-3/TEST_FILES
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Expand Up @@ -14,8 +14,8 @@ HeH-mixed-cdft-3.inp 74 5e-10
# Coupling via Lowdin orthogonalization
HeH-mixed-cdft-11.inp 76 5e-10 616.641603575543
# These tests give identical values of energies/atomic forces
HeH-mixed-cdft-4.inp 11 1e-13 -2.432588089626483
HeH-mixed-cdft-5.inp 11 1e-13 -2.432588089626483
HeH-mixed-cdft-4.inp 11 3e-13 -2.432588089626483
HeH-mixed-cdft-5.inp 11 3e-13 -2.432588089626483
# MD tests
HeH-mixed-cdft-6.inp 11 2e-11 -2.438344396867783
HeH-mixed-cdft-7.inp 11 2e-11 -2.438344396867765
Expand All @@ -25,11 +25,11 @@ HeH-mixed-cdft-12.inp 77 3e-12
# Electronic coupling and related
HeH-mixed-cdft-8.inp 73 5e-10 509.054275709926
# Energy/Force
HeH-mixed-cdft-9.inp 11 2e-13 -2.432588089626460
HeH-mixed-cdft-9.inp 11 3e-13 -2.432588089626460
# MD
HeH-mixed-cdft-10.inp 11 2e-12 -2.438344396867396
# CDFT-CI
HeH-mixed-cdft-13.inp 77 3e-12 -2.84548287253402
# Calculation with 3 CDFT states (prints out a couple of warnings because the last two are identical)
HeH-mixed-cdft-14.inp 11 2e-13 -2.432588089626441
HeH-mixed-cdft-14.inp 11 3e-13 -2.432588089626441
#EOF
2 changes: 1 addition & 1 deletion tests/QS/regtest-gpw-1/TEST_FILES
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Expand Up @@ -26,7 +26,7 @@ Ar-11.inp 1 2e-13
Ar-13.inp 1 8e-13 -21.19887770475340
# different pseudo style
K2.inp 1 8e-12 -0.37652979317666
H2.inp 1 1.0E-14 -1.06345574964568
H2.inp 1 2e-14 -1.06345574964568
# printing of structure data
H2O-geoopt.inp 1 8e-14 -17.15265559026891
H2O-fixed.inp 1 4e-14 -17.15247383327702
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2 changes: 1 addition & 1 deletion tests/QS/regtest-gpw-3/TEST_FILES
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Expand Up @@ -11,7 +11,7 @@ He2H-.inp 1 3e-08 -0
H+-bloechl.inp 1 6e-11 0.018423285333850001
He2H-bloechl-md.inp 1 2e-05 -0.53855807719486004
He2H-bloechl.inp 1 8e-12 -0.33998448719952001
H2O-bloechl.inp 1 1e-13 -17.15579833528768
H2O-bloechl.inp 1 2e-13 -17.15579833528768
H2O-bloechl-Spl.inp 1 3e-13 -17.15578542650509
H2O-bloechl-restraint.inp 1 3e-12 -17.14839328266115
# S**2
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4 changes: 2 additions & 2 deletions tests/QS/regtest-gpw-4/TEST_FILES
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Expand Up @@ -39,11 +39,11 @@ H2O-meta_hydro.inp 1 2e-13
H2O-7.inp 1 3e-14 -17.14737299451047
#test wavelet based poisson solver for different boundary conditions
H2O_wavelet_free.inp 1 2e-13 -16.59417144640717
H2O_wavelet_free2.inp 1 6e-14 -16.58217277110943
H2O_wavelet_free2.inp 1 7e-14 -16.58217277110943
H2O_wavelet_XZ.inp 1 3e-14 -16.58705134722980
#function to compute splined values - distributed grids
NO2-EFG-1.inp 19 7e-09 0.2895206349779316
H2O-8.inp 1 4e-13 -16.99998002342145
H2O-8.inp 1 6e-13 -16.99998002342145
H2O-9.inp 1 5e-13 -17.16151288984377
# a system with a very small (1x1) KS matrix
H.inp 1 2e-13 -0.40345508311902
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2 changes: 1 addition & 1 deletion tests/QS/regtest-mp2-2/TEST_FILES
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@@ -1,3 +1,3 @@
Ne2.inp 11 1e-13 -257.6386916124826
H2O-02.inp 11 8e-14 -17.157097357548857
H2O-02.inp 11 2e-13 -17.157097357548857
#EOF
2 changes: 1 addition & 1 deletion tests/QS/regtest-mp2-4/TEST_FILES
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@@ -1,3 +1,3 @@
H2O_NO_HFX.inp 11 7e-14 -17.253519557463612
H2O_NO_HFX.inp 11 8e-14 -17.253519557463612
H2O_ADMM_MP2.inp 11 2e-11 -17.098151921486696
#EOF
2 changes: 1 addition & 1 deletion tests/QS/regtest-mp2-grad/TEST_FILES
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@@ -1,6 +1,6 @@
H2O_grad_mme.inp 11 4e-09 -16.766973106034889
H2O_grad_gpw.inp 11 3e-08 -16.990049628200634
H2_H2_no_freeHFX.inp 11 1e-13 -2.307711033963856
H2_H2_no_freeHFX.inp 11 2e-13 -2.307711033963856
O2_dyn.inp 11 2e-11 -31.519148246527102
O2_dyn_mme.inp 72 1e-8 0.50585576
CH_dyn_screen.inp 11 2e-04 -5.700371305153854
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4 changes: 2 additions & 2 deletions tests/QS/regtest-ot-2/TEST_FILES
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Expand Up @@ -32,7 +32,7 @@ H2O-dist-1.inp 1 7e-14
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
H2O-dist-8.inp 1 9e-14 -33.47012389900991
H2_trip.inp 1 2e-12 -0.71619563505473
C-sic-1.inp 1 5e-13 -5.25260234791279
C-sic-2.inp 1 1e-13 -5.28420620593518
Expand All @@ -47,5 +47,5 @@ H2O-plan-3.inp 0
#broyden minimization
H2O-broy.inp 1 5.0E-14 -15.92280592863554
#BASIC_SPATIAL_DISTRIBUTION test
H2O-dist-17.inp 1 8e-14 -33.47012389900991
H2O-dist-17.inp 1 9e-14 -33.47012389900991
#EOF
6 changes: 3 additions & 3 deletions tests/QS/regtest-ot/TEST_FILES
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Expand Up @@ -41,9 +41,9 @@ He_a_xyz.inp 1 9e-14 -
He_a_xz.inp 1 1e-13 -2.79892418663782
He_a_yz.inp 1 1e-13 -2.7989241866378198
He_a_xy.inp 1 1e-13 -2.79892418663782
He_a_x.inp 1 4e-14 -2.79892988624903
He_a_y.inp 1 4e-14 -2.79892988624903
He_a_z.inp 1 4e-14 -2.79892988624903
He_a_x.inp 1 8e-14 -2.79892988624903
He_a_y.inp 1 8e-14 -2.79892988624903
He_a_z.inp 1 8e-14 -2.79892988624903
# DOS
H2O-geo-dos-1.inp 1 5e-14 -17.11090886164507
H2O-geo-dos-2.inp 1 5e-14 -17.11090886164507
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4 changes: 2 additions & 2 deletions tests/QS/regtest-ri-laplace-mp2/TEST_FILES
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@@ -1,4 +1,4 @@
RI_laplace_MP2_H2O.inp 11 1e-13 -17.005053920483377
RI_laplace_MP2_CH3.inp 11 7e-14 -7.261764758834913
RI_laplace_MP2_CH3_svd.inp 11 7e-14 -7.261748732493408
RI_laplace_MP2_CH3.inp 11 8e-14 -7.261764758834913
RI_laplace_MP2_CH3_svd.inp 11 8e-14 -7.261748732493408
#EOF
2 changes: 1 addition & 1 deletion tests/QS/regtest-xc/TEST_FILES
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Expand Up @@ -12,7 +12,7 @@
1Ne_PBEsol.inp 35 1.0E-14 -128.492082107564
1Ne_PBE0.inp 35 1.0E-14 -128.83604144442799
1Ne_PBEsol0.inp 35 1.0E-14 -128.59698144628001
1H2_PBE.inp 1 5e-14 -1.15888443195058
1H2_PBE.inp 1 7e-14 -1.15888443195058
3H2_PBE.inp 1 8e-13 -0.79527067237622
1H2_PBEsol.inp 1 2e-13 -1.14060061541955
3H2_PBEsol.inp 1 1e-13 -0.77570074529878
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