mirror of
https://github.com/cp2k/cp2k.git
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Add more fixed reference values to regtests
svn-origin-rev: 15843
This commit is contained in:
Ole Schütt
parent
52f879690d
commit
f0ea28cbd0
25 changed files with 100 additions and 100 deletions
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@ -70,5 +70,5 @@ nh3-meta-walks_1r.inp 2 4e-12 0.0
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nh3-meta-walks_2r.inp 2 7e-10 0.014663352649999999
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#Combine_colvar
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H2O-meta-combine.inp 2 3e-02 0.00104137484729
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lewis.inp 11 7e-10 -25.423499443424980
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lewis.inp 11 7e-10 -25.423499443424980
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#EOF
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@ -53,7 +53,7 @@ uo2_shell_nve_zbl.inp 2 1.0E-14 -
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uo2_shell_nve_cascade.inp 2 1.0E-14 -0.118497693908E+03
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# Geometry optimisation for core-shell model
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UO2-4x4x4-core-forces.inp 43 1.0E-14 0
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UO2-4x4x4-core-shell-debug.inp 42 3e+00
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UO2-4x4x4-core-shell-debug.inp 42 3e+00 4.6877e-06
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UO2-4x4x4-shell-forces.inp 44 1.0E-14 0
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# Automatic fitting of the BUCK4RANGES polynomials
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UO2-4x4x4-autofit.inp 11 1E-12 -948.24095020004961
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@ -14,16 +14,16 @@ eig.inp 0
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dbcsr_mm_blas.inp 0
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dbcsr_multistack.inp 0
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dbcsr_types.inp 0
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dbcsr_blocks_01.inp 58
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dbcsr_blocks_02.inp 58
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dbcsr_blocks_03.inp 58
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dbcsr_blocks_04.inp 58
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dbcsr_blocks_05.inp 58
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dbcsr_types_01.inp 58
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dbcsr_types_02.inp 58
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dbcsr_types_03.inp 58
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dbcsr_types_04.inp 58
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dbcsr_types_05.inp 58
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dbcsr_blocks_01.inp 58 1.0E-14 20978908949.261906
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dbcsr_blocks_02.inp 58 1.0E-14 21229174127.238159
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dbcsr_blocks_03.inp 58 1.0E-14 21561533688.640675
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dbcsr_blocks_04.inp 58 1.0E-14 21304439095.77774
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dbcsr_blocks_05.inp 58 1.0E-14 21455488291.450737
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dbcsr_types_01.inp 58 1.0E-14 272584373.29241335
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dbcsr_types_02.inp 58 1.0E-14 272584373.29241335
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dbcsr_types_03.inp 58 1.0E-14 272584373.29241335
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dbcsr_types_04.inp 58 1.0E-14 272584373.29241335
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dbcsr_types_05.inp 58 1.0E-14 272584373.29241335
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dbcsr_io_1.inp 0
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dbcsr_order_N.inp 58
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dbcsr_order_N.inp 58 1.0E-14 1910924.8949438382
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#EOF
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@ -1,5 +1,5 @@
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almo-x.inp 11 1e-11 -137.653115136225097
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almo-guess.inp 11 1e-11 -137.653034945987258
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almo-scf.inp 11 1e-11 -137.652212420125409
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almo-x.inp 11 1e-11 -137.653115136225097
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almo-guess.inp 11 1e-11 -137.653034945987258
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almo-scf.inp 11 1e-11 -137.652212420125409
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almo-d.inp 11 9e-12 -85.963926462173887
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#EOF
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@ -1,6 +1,6 @@
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almo-fullx.inp 11 1e-11 -137.653972983204994
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almo-no-deloc.inp 11 9e-12 -137.557304851561014
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FH-chain.inp 11 3e-10 -98.108319997143496
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almo-fullx.inp 11 1e-11 -137.653972983204994
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almo-no-deloc.inp 11 9e-12 -137.557304851561014
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FH-chain.inp 11 3e-10 -98.108319997143496
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ion-pair.inp 11 1e-13 -115.006279152672761
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LiF.inp 11 3e-13 -127.53931597060651
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#EOF
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@ -1,17 +1,17 @@
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H2-big-1.inp 11 2e-13
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H2-big-2.inp 11 1e-13
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H2-big-3.inp 11 2e-13
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H2-big-4.inp 11 6e-14
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H2-big-5.inp 11 2e-13
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H2-big-6.inp 11 2e-13
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H2-big-7.inp 11 2e-13
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H2-big-8.inp 11 2e-13
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H2-big-9.inp 11 2e-13
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H2-big-10.inp 11 1e-07
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H2-big-11.inp 11 3e-06
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H2-big-12.inp 11 2e-13
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H2-big-1.inp 11 2e-13 -27.808422055041142
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H2-big-2.inp 11 1e-13 -27.808422055528268
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H2-big-3.inp 11 2e-13 -27.808586398678841
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H2-big-4.inp 11 6e-14 -27.809113704800708
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H2-big-5.inp 11 2e-13 -18.233645147453636
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H2-big-6.inp 11 2e-13 -18.233645147453636
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H2-big-7.inp 11 2e-13 -27.808422055041142
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H2-big-8.inp 11 2e-13 -27.808422055041142
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H2-big-9.inp 11 2e-13 -27.808395635731472
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H2-big-10.inp 11 1e-07 -27.86156878152865
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H2-big-11.inp 11 3e-06 -27.861528192732166
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H2-big-12.inp 11 2e-13 -27.808422055041142
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H2O-32-se-ls-2.inp 11 2e-12 -91.844809918052079
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H2-big-nimages.inp 11 2e-13
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H2-big-nimages.inp 11 2e-13 -27.808422055041149
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H2O-32-dftb-ls-2.inp 11 1e-14 -32.574187802183182
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H2O-32-dftb-ls-2-2.inp 11 1e-14 -32.566468033113225
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H2O-32-dftb-ls-3.inp 11 1e-14 -65.156509552561261
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@ -1,17 +1,17 @@
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H2O-32-dftb-ls-7.inp 11 1e-14 -65.156509753649999
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H2O-32-dftb-ls-8.inp 11 1e-14 -65.156510038644626
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H2O-32-dftb-trs4-dyn.inp 11 1e-14 -32.574186647231741
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H2_curvy-1.inp 11 1e-13
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H2_curvy-2.inp 11 2e-13
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H2_curvy-3.inp 11 1e-13
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H2_curvy-1.inp 11 1e-13 -27.808687287777047
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H2_curvy-2.inp 11 2e-13 -27.808687287777051
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H2_curvy-3.inp 11 1e-13 -27.808687287777047
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H2O-chebyshev-01.inp 11 1e-14 -32.574187802183182
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H2O-dft-ecube.inp 11 1e-13
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H2O-dipole.inp 39
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H2O-restart-write.inp 11 1e-13
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H2O-restart-read.inp 11 3e-13
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H2O-restart-read-curvy.inp 11 2e-13
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H2O-curvy-prop.inp 11 1e-13
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H2O-dftb-tc2-1.inp 11 1e-13
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H2O-dft-ecube.inp 11 1e-13 -51.496123150109
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H2O-dipole.inp 39 1.0E-14 0.48621122999999999
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H2O-restart-write.inp 11 1e-13 -51.496123150109
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H2O-restart-read.inp 11 3e-13 -51.496123419141597
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H2O-restart-read-curvy.inp 11 2e-13 -51.496124074418276
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H2O-curvy-prop.inp 11 1e-13 -17.163926787927892
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H2O-dftb-tc2-1.inp 11 1e-13 -65.156510340099089
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H2O-dftb-tc2-2.inp 11 1e-13 -65.156510335161130
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ch4_DIIS-TRS4.inp 11 1.0E-14 -7.995026750654139
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cho_DIIS-TRS4.inp 11 1.0E-14 -22.137028020218903
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@ -3,8 +3,8 @@
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# e.g. 0 means do not compare anything, running is enough
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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NO2-EPR-1.inp 20 2e-02
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NO2-EPR-2.inp 20 7e-02
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NO2-EPR-3.inp 20 5e-02
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NO2-EPR-keys-1.inp 20 2e-02
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NO2-EPR-1.inp 20 2e-02 -0.0013392899999999999
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NO2-EPR-2.inp 20 7e-02 -0.0017388499999999999
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NO2-EPR-3.inp 20 5e-02 -0.00140565
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NO2-EPR-keys-1.inp 20 2e-02 -0.0013716100000000001
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#EOF
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@ -3,7 +3,7 @@
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# e.g. 0 means do not compare anything, running is enough
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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NO2-EPR-1.inp 20 5e-02
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NO2-EPR-2.inp 20 1e-02
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NO2-EPR-3.inp 20 1e-02
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NO2-EPR-1.inp 20 5e-02 -0.0034456299999999999
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NO2-EPR-2.inp 20 1e-02 -0.0025281700000000002
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NO2-EPR-3.inp 20 1e-02 -0.0035860200000000001
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#EOF
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@ -1 +1,2 @@
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H2-big-1.inp 11 2e-13
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H2-big-1.inp 11 2e-13 -28.149134409271145
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#EOF
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@ -13,7 +13,7 @@ H2O-gapwxc-gth.inp 1 2e-13
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# test with presence of soft S
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H2S-gapw.inp 1 3e-13 -11.268863261240719
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# tests GAPW 6-311++G(3df,3pd)
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HF_gapw_all_LB.inp 1 1e-12 -98.788147813994456
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HF_gapw_all_LB.inp 1 1e-12 -98.788147813994456
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# tests GAPW 6-311++G(3df,3pd) and LSD
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OF_gapw_all_lsd_LB.inp 1 9e-14 -174.10093736583187
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# keep special case alive
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@ -1,6 +1,6 @@
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si8_noort_broy_wc_jacobi_all.inp 23 2e-04 121.0552249429
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si8_noort_broy_wc_jacobi_all.inp 23 2e-04 121.0552249429
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si8_noort_broy_wc_jacobi_ene2.inp 23 6e-10 46.988569892999998
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si8_noort_broy_wc_jacobi_ene1.inp 23 7e-04 153.02482717820001
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si8_noort_broy_wc_jacobi_ene1.inp 23 7e-04 153.02482717820001
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si8_noort_broy_wc_direct_ene.inp 23 2E-9 555.17721598330002
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#
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si8_lsd_broy_stm.inp 1 2e-13 -30.928315937216041
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@ -1,19 +1,19 @@
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# runs are executed in the same order as in this file
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# the second field tells which test should be run in order to compare with the last available output
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# see regtest/TEST_FILES
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H2_MD.inp 11 7e-07
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H2_MD-2.inp 11 7e-07
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H2_MD-3.inp 11 7e-07
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H2-libxc.inp 11 5e-14
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H2-libxc-ot.inp 11 4e-14
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H2-libxc-diag.inp 11 5e-14
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H2_MD.inp 11 7e-07 -3.154884771619098
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H2_MD-2.inp 11 7e-07 -3.1548873963582911
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H2_MD-3.inp 11 7e-07 -2.1282196550651968
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H2-libxc.inp 11 5e-14 -3.0639455259826192
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H2-libxc-ot.inp 11 4e-14 -3.0639455258035309
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H2-libxc-diag.inp 11 5e-14 -3.0639455259860058
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geo-phase-1.inp 11 5e-07 -2.229647716115335
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geo-phase-2.inp 0
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H2_KG-1.inp 11 7e-07
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H2_KG-2.inp 11 1e-06
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H2_H2O-xcLC.inp 11 1e-10
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H2_H2O-xcLLP.inp 11 1e-10
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H2_H2O-xcPW86.inp 11 1e-10
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H2_H2O-xcPW91.inp 11 1e-10
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H2_H2O-xcT92.inp 11 1e-10
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H2_KG-1.inp 11 7e-07 -3.0857150864890102
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H2_KG-2.inp 11 1e-06 -3.2269982118329681
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H2_H2O-xcLC.inp 11 1e-10 -18.128250540244913
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H2_H2O-xcLLP.inp 11 1e-10 -18.127917783808059
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H2_H2O-xcPW86.inp 11 1e-10 -18.127360510720912
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H2_H2O-xcPW91.inp 11 1e-10 -18.126985946101961
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H2_H2O-xcT92.inp 11 1e-10 -18.128137231215568
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#EOF
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@ -1,4 +1,4 @@
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H2O_grad_gpw.inp 11 7e-11 -17.082584774463687
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H2_H2_no_freeHFX.inp 11 3e-14
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H2_H2_no_freeHFX.inp 11 3e-14 -2.307711033963856
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O2_dyn.inp 11 2e-11 -31.653804574525605
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#EOF
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@ -1,3 +1,3 @@
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H2O_stress_an.inp 31 1E-5 -0.78262624400000003
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H2_stress_num.inp 31 2e-04
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H2_stress_num.inp 31 2e-04 -0.54626478700000003
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#EOF
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@ -9,10 +9,10 @@ ch4-gapw-1.inp 14 1.0E-14
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o2-gapw-uks-1.inp 14 6e-04 754.42700000000002
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he-gapw-no-soft-1.inp 14 1.0E-14 0.807283E-06
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c2h2_list-1.inp 14 2e-04 287.94999999999999
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no_list-1.inp 14 1e-01
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h2o-no2-selected-states-1.inp 14 2e-03
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h2o-no2-selected-states-2.inp 14 1e-04
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w2_3-selected-states-1.inp 14 1e-04 364.09399999999999
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no_list-1.inp 14 1e-01 1057.3900000000001
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h2o-no2-selected-states-1.inp 14 2e-03 459.28100000000001
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h2o-no2-selected-states-2.inp 14 1e-04 312.52100000000002
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w2_3-selected-states-1.inp 14 1e-04 364.09399999999999
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w2_3-selected-states-2.inp 14 1.0E-14 0.169809E+04
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ch4-gapw-restart-1.inp 14 1.0E-14 0.332896E+03
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o2-gapw-uks-restart-1.inp 14 5e-04 754.48400000000004
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@ -3,8 +3,8 @@
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# e.g. 0 means do not compare anything, running is enough
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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h2o-gapw-1.inp 14 4e-04 458.21300000000002
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h2o-gapw-3.inp 14 2e-03 68.856399999999994
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h2o-gapw-1.inp 14 4e-04 458.21300000000002
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h2o-gapw-3.inp 14 2e-03 68.856399999999994
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h2o-gapw-4.inp 14 1e-04 427.74799999999999
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o2-gapw-uks-1.inp 14 3E-04 754.42700000000002
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o2-gapw-uks-3.inp 14 2e-04 1068.3199999999999
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@ -8,20 +8,20 @@ ch4-gapw-2.inp 14 1.0E-14
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ch4-gapw-3.inp 14 1.0E-14 0.333051E+03
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ch4-gapw-4.inp 14 1.0E-14 0.333493E+03
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ch4-gapw-5.inp 14 2.0E-03 0.290901E+03
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no-gapw-1.inp 14 3e-02
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no-gapw-2.inp 14 1e-04
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no-gapw-3.inp 14 2e-04
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no-gapw-4.inp 14 3e-01
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no-gapw-1.inp 14 3e-02 2395.6900000000001
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no-gapw-2.inp 14 1e-04 13494.700000000001
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no-gapw-3.inp 14 2e-04 13513.4
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no-gapw-4.inp 14 3e-01 329.47000000000003
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no-gapw-5.inp 14 1e-03 16357.4
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ch4-gapw-1-distributed.inp 14 1.0E-14 0.332896E+03
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ch4-gapw-1-replicated.inp 14 1.0E-14 0.332896E+03
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no-gapw-1-distributed.inp 14 3e-02
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no-gapw-1-replicated.inp 14 3e-02
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no-gapw-1-distributed.inp 14 3e-02 2395.4200000000001
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no-gapw-1-replicated.inp 14 3e-02 2395.4200000000001
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w2_qmmm-1.inp 14 4e-03 229.358
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w2_qmmm-2.inp 14 2e-03 230.05799999999999
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w2_qmmm-3.inp 14 4e-03 230.13999999999999
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w2_qmmm-2.inp 14 2e-03 230.05799999999999
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w2_qmmm-3.inp 14 4e-03 230.13999999999999
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ch4-gapw-gpw-1.inp 14 2.0E-05 0.163314E+03
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no-gapw-gpw-1.inp 14 8e-03
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no-gapw-gpw-1.inp 14 8e-03 1621.23
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h2-gapw-1.inp 14 1.0E-14 0.236339E+02
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ch3m-gapw-1.inp 14 3e-03 424.976
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ch3p-gapw-1.inp 14 2e-04 692.08399999999995
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@ -3,7 +3,7 @@
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# e.g. 0 means do not compare anything, running is enough
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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O2-UKS-NMR-1.inp 14 2e-03
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O2-UKS-NMR-1.inp 14 2e-03 681.255
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O2-UKS-NMR-2.inp 14 4e-04 681.84900000000005
|
||||
O2-UKS-NMR-3.inp 14 3e-04 681.173
|
||||
O2-UKS-NMR-4.inp 14 2e-03 714.20500000000004
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
test_pexsi_md.inp 11 2e-14 -17.161733576721318
|
||||
test_pexsi.inp 11 7e-13 -103.006481139376916
|
||||
test_pexsi_md.inp 11 2e-14 -17.161733576721318
|
||||
test_pexsi.inp 11 7e-13 -103.006481139376916
|
||||
test_entropic_pexsi.inp 11 6e-11 -31.161826985004726
|
||||
rho_mixing_pexsi.inp 11 4e-14 -43.839710136566339
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
# testing implicit (generalized) Poisson solver
|
||||
H2O_periodic.inp 1 1e-12 -17.23756095070105
|
||||
H2plus2_implicit_md.inp 11 1e-12
|
||||
Hplus_dbl_cstr_md.inp 11 1e-12
|
||||
H2plus2_implicit_md.inp 11 1e-12 -0.48057077954383398
|
||||
Hplus_dbl_cstr_md.inp 11 1e-12 -0.21770748808705501
|
||||
H2O_dbl_cstr_otcg.inp 1 1e-12 -17.21987123211392
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -1,3 +1,3 @@
|
|||
H2O_mixed_periodic_cuboidal.inp 1 2e-08 -17.24511679430308
|
||||
H2O_mixed_periodic_cylindrical.inp 1 5e-7
|
||||
H2O_mixed_periodic_cuboidal.inp 1 2e-08 -17.24511679430308
|
||||
H2O_mixed_periodic_cylindrical.inp 1 5e-7
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
H2O-32-dftb-ls-2.inp 11 1e-12 -32.574187802183182
|
||||
H2O-OT-ASPC-1.inp 1 4e-14 -17.13993294772316
|
||||
H2-big-nimages.inp 11 2e-13 -27.808422055041138
|
||||
H2-big-nimages_clusters.inp 11 2e-13 -27.808422055041142
|
||||
H2-big-nimages_clusters_nofilter.inp 11 2e-13 -27.808422055041142
|
||||
H2-big-nimages.inp 11 2e-13 -27.808422055041138
|
||||
H2-big-nimages_clusters.inp 11 2e-13 -27.808422055041142
|
||||
H2-big-nimages_clusters_nofilter.inp 11 2e-13 -27.808422055041142
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -6,4 +6,3 @@ LJ10_minhop_1.inp 59 5e-5 -0.
|
|||
LJ10_minhop_2.inp 59 5e-5 -0.028421844000000002
|
||||
LJ10_mincrawl_1.inp 59 5e-5 -0.028422091
|
||||
#EOF
|
||||
#EOF
|
||||
|
|
|
|||
|
|
@ -8,18 +8,18 @@
|
|||
# The whole TMC on the fly analysis is tested, average values and sums of results
|
||||
# testing the "on the fly" analysis tool starting to analyse the previous elements from directory and the new ones
|
||||
# density calculations
|
||||
TMC_ana_density.inp 39
|
||||
TMC_ana_density.inp 39 1.0E-14 0.12331219268613364
|
||||
# radial distribution function
|
||||
TMC_ana_G_R.inp 39
|
||||
TMC_ana_G_R.inp 39 1.0E-14 0.002560696691107978
|
||||
# classical dipole moment writing out TMC restart file (no ana restart file)
|
||||
TMC_ana_dip_cl.inp 39 4.0E-14
|
||||
TMC_ana_dip_cl.inp 39 4.0E-14 0.12598475574494472
|
||||
# calculating the root mean squared deviation from the last cell and the average
|
||||
TMC_ana_deviation.inp 39
|
||||
TMC_ana_deviation.inp 39 1.0E-14 0.31519140517024735
|
||||
# creating a not analyzed trajectory
|
||||
TMC_ana_create_traj_without_ana.inp 0
|
||||
# testing the analysis starting with existing old trajectory
|
||||
TMC_ana_start_with_exist_traj.inp 39
|
||||
TMC_ana_start_with_exist_traj.inp 39 1.0E-14 0.49448804287808246
|
||||
# restarting with existing analysis restart file
|
||||
TMC_ana_restart.inp 39
|
||||
TMC_ana_restart.inp 39 1.0E-14 0.53023035795615681
|
||||
# restarting
|
||||
#EOF
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue