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Adjust 87 thresholds due to new collocate implementation

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Ole Schütt 2020-06-24 15:53:27 +02:00 • committed by Ole Schütt
parent 784cdb7b9e
commit 0f92384798
21 changed files with 87 additions and 87 deletions
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28
tests/QMMM/QS/regtest-1/TEST_FILES
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@ -5,26 +5,26 @@
# for details see cp2k/tools/do_regtest
# QM/MM
Ar-qmmm.inp 1 4e-12 -5.23877205327694
H2O-qmmm-gauss-1.inp 1 1.0E-14 -16.70851092184132
H2O-qmmm-gauss-2.inp 1 3e-14 -16.86188849951898
H2O-qmmm-gauss-3.inp 1 1.0E-14 -16.83342020737120
H2O-qmmm-gauss-1.inp 1 5e-14 -16.70851092184132
H2O-qmmm-gauss-2.inp 1 6e-14 -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 3e-14 -16.86188849951898
H2O-qmmm-gauss-6.inp 1 1.0E-14 -16.78375982393304
H2O-qmmm-gauss-7.inp 1 1.0E-14 -16.89896479548539
H2O-qmmm-gauss-8.inp 1 1.0E-14 -16.87501328403041
H2O-qmmm-gauss-9.inp 1 1.0E-14 -16.69361998788292
H2O-qmmm-gauss-10.inp 1 1.0E-14 -16.76034008277382
H2O-qmmm-gauss-5.inp 1 6e-14 -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 4e-14 -16.87501328403041
H2O-qmmm-gauss-9.inp 1 5e-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 1.0E-14 -16.85836829399367
H2O-qmmm-gauss-12.inp 1 4e-14 -16.85836829399367
H2O-qmmm-gauss-13.inp 1 2e-13 -16.67363982385439
H2O-qmmm-none-1.inp 7 1.0E-14 -16.8984814276
H2O-qmmm-gauss-14.inp 7 1.0E-14 -17.1808434448
H2O-qmmm-gauss-15.inp 7 1.0E-14 -17.1591059585
H2O-qmmm-gauss-16.inp 7 1.0E-14 -17.1808130385
H2O-qmmm-gauss-17.inp 7 1.0E-14 -17.1808263887
H2O-qmmm-gauss-18.inp 7 1.0E-14 -17.4328106395
H2O-qmmm-gauss-19.inp 7 1.0E-14 -17.4328106395
H2O-qmmm-none-force-mixing-1.inp 1 4e-14 -33.47241414134874
H2O-qmmm-gauss-force-mixing-1.inp 1 2e-14 -50.19552620361094
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
#EOF

34
tests/QMMM/QS/regtest-2-erf/TEST_FILES
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@ -4,21 +4,21 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#GEEP library
H2O-qmmm-gauss-14-geep-2.inp 1 5e-14 -12.90417644796692
H2O-qmmm-gauss-14-geep-3.inp 1 1.0E-14 -12.90712061196071
H2O-qmmm-gauss-14-geep-4.inp 1 1e-13 -12.90733560862245
H2O-qmmm-gauss-14-geep-5.inp 1 3e-14 -12.92642686633922
H2O-qmmm-gauss-14-geep-6.inp 1 1e-13 -12.922306022304049
H2O-qmmm-gauss-14-geep-7.inp 1 8e-14 -12.91849696653665
H2O-qmmm-gauss-14-geep-8.inp 1 3e-14 -12.91621682584684
H2O-qmmm-gauss-14-geep-9.inp 1 9e-14 -12.914371661785999
H2O-qmmm-gauss-14-geep-10.inp 1 3e-14 -12.91328069126081
H2O-qmmm-gauss-14-geep-11.inp 1 3e-14 -12.91297474165067
H2O-qmmm-gauss-14-geep-12.inp 1 5e-14 -12.91332340555361
H2O-qmmm-gauss-14-geep-13.inp 1 6e-14 -12.91325023093564
H2O-qmmm-gauss-14-geep-14.inp 1 9e-14 -12.91299456139047
H2O-qmmm-gauss-14-geep-15.inp 1 6e-14 -12.91325018773841
H2O-qmmm-gauss-14-geep-16.inp 1 2e-14 -12.91325925146546
H2O-qmmm-gauss-14-geep-17.inp 1 6e-14 -12.913367183821659
H2O-qmmm-gauss-14-geep-18.inp 1 8e-14 -12.9133675363151
H2O-qmmm-gauss-14-geep-2.inp 1 2e-12 -12.90417644796692
H2O-qmmm-gauss-14-geep-3.inp 1 2e-12 -12.90712061196071
H2O-qmmm-gauss-14-geep-4.inp 1 2e-12 -12.90733560862245
H2O-qmmm-gauss-14-geep-5.inp 1 8e-13 -12.92642686633922
H2O-qmmm-gauss-14-geep-6.inp 1 1e-12 -12.922306022304049
H2O-qmmm-gauss-14-geep-7.inp 1 1e-12 -12.91849696653665
H2O-qmmm-gauss-14-geep-8.inp 1 2e-12 -12.91621682584684
H2O-qmmm-gauss-14-geep-9.inp 1 2e-12 -12.914371661785999
H2O-qmmm-gauss-14-geep-10.inp 1 2e-12 -12.91328069126081
H2O-qmmm-gauss-14-geep-11.inp 1 2e-12 -12.91297474165067
H2O-qmmm-gauss-14-geep-12.inp 1 2e-12 -12.91332340555361
H2O-qmmm-gauss-14-geep-13.inp 1 2e-12 -12.91325023093564
H2O-qmmm-gauss-14-geep-14.inp 1 2e-12 -12.91299456139047
H2O-qmmm-gauss-14-geep-15.inp 1 2e-12 -12.91325018773841
H2O-qmmm-gauss-14-geep-16.inp 1 2e-12 -12.91325925146546
H2O-qmmm-gauss-14-geep-17.inp 1 2e-12 -12.913367183821659
H2O-qmmm-gauss-14-geep-18.inp 1 2e-12 -12.9133675363151
#EOF

34
tests/QMMM/QS/regtest-2-swave/TEST_FILES
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@ -4,21 +4,21 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#GEEP library for S-WAVE expansion
H2O-qmmm-gauss-14-geep-2.inp 1 2e-14 -12.90734521130708
H2O-qmmm-gauss-14-geep-3.inp 1 2e-14 -12.912834083299121
H2O-qmmm-gauss-14-geep-4.inp 1 4e-14 -12.91058208430419
H2O-qmmm-gauss-14-geep-5.inp 1 3e-14 -12.94682754743678
H2O-qmmm-gauss-14-geep-6.inp 1 4e-14 -12.92452860733718
H2O-qmmm-gauss-14-geep-7.inp 1 4e-14 -12.92123918724425
H2O-qmmm-gauss-14-geep-8.inp 1 1e-13 -12.91960951301941
H2O-qmmm-gauss-14-geep-9.inp 1 2e-14 -12.91867786991166
H2O-qmmm-gauss-14-geep-10.inp 1 3e-14 -12.91834967974590
H2O-qmmm-gauss-14-geep-11.inp 1 3e-14 -12.91820135888607
H2O-qmmm-gauss-14-geep-12.inp 1 1.0E-14 -12.9184714476065
H2O-qmmm-gauss-14-geep-13.inp 1 6e-14 -12.91841635717047
H2O-qmmm-gauss-14-geep-14.inp 1 3e-14 -12.91812153532482
H2O-qmmm-gauss-14-geep-15.inp 1 1.0E-14 -12.91839103491836
H2O-qmmm-gauss-14-geep-16.inp 1 5e-14 -12.91855954617379
H2O-qmmm-gauss-14-geep-17.inp 1 9e-14 -12.91861259602525
H2O-qmmm-gauss-14-geep-18.inp 1 3e-14 -12.91839462799581
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-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 1e-12 -12.91960951301941
H2O-qmmm-gauss-14-geep-9.inp 1 2e-12 -12.91867786991166
H2O-qmmm-gauss-14-geep-10.inp 1 1e-12 -12.91834967974590
H2O-qmmm-gauss-14-geep-11.inp 1 1e-12 -12.91820135888607
H2O-qmmm-gauss-14-geep-12.inp 1 1e-12 -12.9184714476065
H2O-qmmm-gauss-14-geep-13.inp 1 1e-12 -12.91841635717047
H2O-qmmm-gauss-14-geep-14.inp 1 1e-12 -12.91812153532482
H2O-qmmm-gauss-14-geep-15.inp 1 1e-12 -12.91839103491836
H2O-qmmm-gauss-14-geep-16.inp 1 1e-12 -12.91855954617379
H2O-qmmm-gauss-14-geep-17.inp 1 1e-12 -12.91861259602525
H2O-qmmm-gauss-14-geep-18.inp 1 1e-12 -12.91839462799581
#EOF

16
tests/QMMM/QS/regtest-3/TEST_FILES
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@ -4,21 +4,21 @@
# 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 2E-14 -27.99541166137045
C4H10-qmmm-gauss-1.inp 1 1.0E-14 -27.99615935897715
C4H10-qmmm-gauss-0.inp 1 3e-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 6e-14 -16.28646466174783
C4H10-qmmm-gauss-4.inp 1 3e-14 -14.20640099562936
C4H10-qmmm-gauss-5.inp 1 4e-14 -14.20640099562948
C4H10-qmmm-gauss-4.inp 1 2e-13 -14.20640099562936
C4H10-qmmm-gauss-5.inp 1 1e-13 -14.20640099562948
C4H10-qmmm-gauss-6.inp 1 1E-13 -14.20640099562919
C4H10-qmmm-gauss-7.inp 1 1E-13 -14.93841856836989
C4H10-qmmm-gauss-7.inp 1 2e-13 -14.93841856836989
C4H10-qmmm-gauss-9.inp 7 1.0E-14 -14.5593809076
C4H10-qmmm-gauss-10.inp 7 1.0E-14 -58.7819435511
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 7e-14 -487.25602648630161
sio2-qmmm-gauss-2.inp 1 2e-14 -487.31898448582240
sio2-qmmm-gauss-3.inp 1 3e-14 -488.02714102063817
sio2-qmmm-gauss-1.inp 1 2e-13 -487.25602648630161
sio2-qmmm-gauss-2.inp 1 2e-13 -487.31898448582240
sio2-qmmm-gauss-3.inp 1 2e-13 -488.02714102063817
constr.inp 7 7e-12 -28.231415141199999
# different parallel scheme
C4H10-qmmm-gauss-12.inp 1 1E-13 -14.20640099562919

4
tests/QMMM/QS/regtest-gapw/TEST_FILES
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@ -4,8 +4,8 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# QM/MM
C11H24-qmmmgapwall-gauss-0.inp 1 2e-14 -156.88271046728136
C11H24-qmmmgapwall-gauss-0.inp 1 5e-14 -156.88271046728136
C11H24-qmmmgapw-gauss-0.inp 7 7e-12 -28.042197352500001
H2O-qmmm-gapw-fdbg.inp 1 4e-14 -16.93909155475008
H2O-qmmm-gapw-fdbg.inp 1 6e-14 -16.93909155475008
H2O-qmmm-hfx.inp 2 1e-11 -17.6043379384
#EOF

2
tests/QS/regtest-admm-3/TEST_FILES
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@ -3,6 +3,6 @@ CH4-BP-CAUCHY_SUBSPACE.inp 1 2e-13
CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 3e-14 -8.07921185105874
CH4-BP-CAUCHY.inp 1 2e-13 -8.07859057522754
CH4-BP-CAUCHY_OT_OFF.inp 1 3e-14 -8.07921185105874
H2+-BLOCKED-PURIFY-OFF.inp 1 3e-13 -0.45795647554813002
H2+-BLOCKED-PURIFY-OFF.inp 1 2e-12 -0.45795647554813002
H2+-BLOCKED-PURIFY-FULL.inp 1 2e-07 -0.49529003346435002
#EOF

8
tests/QS/regtest-admm-4/TEST_FILES
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@ -1,7 +1,7 @@
H2+-BLOCKED-PURIFY-BLOCKED.inp 1 8e-13 -0.49553675525916002
2H2O-BLOCKED-PURIFY-OFF.inp 1 3e-14 -34.07703448825141
2H2O-BLOCKED-PURIFY-FULL.inp 1 5e-14 -34.07711205541384
2H2O-BLOCKED-PURIFY-BLOCKED.inp 1 3e-14 -34.07703448825141
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
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

4
tests/QS/regtest-admm-dm/TEST_FILES
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@ -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 3e-14 -34.07703448825141
H2+-BLOCKED-NONE_DM.inp 1 3e-13 -0.45795647554813002
2H2O-BLOCKED-NONE_DM.inp 1 2e-13 -34.07703448825141
H2+-BLOCKED-NONE_DM.inp 1 2e-12 -0.45795647554813002
#EOF

2
tests/QS/regtest-dft-vdw-corr-1/TEST_FILES
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@ -3,7 +3,7 @@
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
ch4-ch4-gpw-vdw.inp 11 7e-14 -16.132333052111456
ch4-ch4-gpw-vdw.inp 11 2e-13 -16.132333052111456
#
dftd2_t1.inp 33 1.0E-14 -0.00291071418172
dftd2_t2.inp 33 1.0E-14 -0.00000858060151

2
tests/QS/regtest-gapw/TEST_FILES
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@ -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 3e-13 -17.10541211310302
h2o_dist.inp 1 5e-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

2
tests/QS/regtest-gpw-3/TEST_FILES
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@ -12,7 +12,7 @@ H+-bloechl.inp 1 6e-11 0.
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-Spl.inp 1 4e-14 -17.15578542650509
H2O-bloechl-Spl.inp 1 3e-13 -17.15578542650509
H2O-bloechl-restraint.inp 1 3e-12 -17.14839328266115
# S**2
CN.inp 4 1.0E-14 0.751382

8
tests/QS/regtest-gpw-4/TEST_FILES
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@ -26,7 +26,7 @@ H2O-debug-7.inp 1 4e-12
# new colvar
C2H4-meta.inp 1 7e-14 -14.34735860769572
# improved atomic_kind
test-pdb.inp 1 3e-13 -115.77996962516318
test-pdb.inp 1 2e-12 -115.77996962516318
# Spin density DDAP charges
H2O+SC.inp 0
# spin restraint
@ -38,12 +38,12 @@ H2O-meta_hydro.inp 1 2e-13
#NPT ensemble with QS
H2O-7.inp 1 3e-14 -17.14737299451047
#test wavelet based poisson solver for different boundary conditions
H2O_wavelet_free.inp 1 1e-13 -16.59417144640717
H2O_wavelet_free2.inp 1 3e-14 -16.58217277110943
H2O_wavelet_free.inp 1 2e-13 -16.59417144640717
H2O_wavelet_free2.inp 1 6e-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 2e-13 -16.99998002342145
H2O-8.inp 1 4e-13 -16.99998002342145
H2O-9.inp 1 2e-13 -17.16151288984377
# a system with a very small (1x1) KS matrix
H.inp 1 2e-13 -0.40345508311902

2
tests/QS/regtest-gpw-6-4/TEST_FILES
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@ -5,7 +5,7 @@ c8_broy_gop.inp 1 9e-07 -
c8_broy_gapw.inp 1 4e-14 -41.31719460954863
c8_broy_gapw_gop.inp 1 1E-6 -41.827392396518212
# NLCC corrected pseudos with forces
Ne_nlcc_md.inp 1 5e-14 -70.152540242702045
Ne_nlcc_md.inp 1 7e-14 -70.152540242702045
# diagonalization library
c8_broy_elpa.inp 1 3e-12 -43.77621008751571
# NLCC corrected pseudos with forces for GAPW

2
tests/QS/regtest-linearscaling/TEST_FILES
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@ -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 1.0E-14 -78.30555080313505
w3-filter-2.inp 1 6.0E-14 -78.30555080313505
#EOF

2
tests/QS/regtest-mp2-stress/TEST_FILES
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@ -1,5 +1,5 @@
H2O_stress_an.inp 31 2E-5 -5.25545759E-01
H2O_stress_numdiag_mme.inp 31 2e-04 7.69739704E-02
H2O_stress_numdiag_mme.inp 31 4e-04 7.69739704E-02
H2_stress_num.inp 31 2e-04 -3.92969741E+00
H2_stress_num_mme.inp 31 1e-06 -1.10026734E+00
CH3_stress_an.inp 31 3e-04 1.66383004E+01

2
tests/QS/regtest-ot-2/TEST_FILES
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@ -26,7 +26,7 @@ H-2.inp 1 8e-14 -0
# elec_conf
H2O-1.inp 1 5e-14 -15.42239209735920
# outer scf with FULL_ALL
H2O.inp 1 3e-13 -17.16150637179184
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

4
tests/QS/regtest-ot/TEST_FILES
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@ -18,7 +18,7 @@ He2_none_full_inverse.inp 1 2e-09 -
He2_lumos.inp 0
# check that ot / geo / mo / pdos can be used together
H2O-geo-ot-evals.inp 1 3e-13 -16.79779859561386
H2O-geo-ot-mols.inp 1 1e-13 -33.56384349082011
H2O-geo-ot-mols.inp 1 3e-13 -33.56384349082011
H2O-geo-ot-pdos.inp 1 3e-13 -17.11010057083330
H2O-geo-pdos.inp 1 5e-14 -17.11090886162136
H2O-geo-pdos_comp.inp 1 4e-14 -17.11090886166302
@ -33,7 +33,7 @@ He2_ddapc_constraint-4.inp 1 2e-12 -
H2-BECKE-MD.inp 1 1e-03 -1.2233386124261501
H2-diffBECKE-ET_coupling.inp 11 5e-08 -1.24257949981589
# just energy with sic
sic_energy.inp 1 3e-14 -16.68885651353145
sic_energy.inp 1 6e-14 -16.68885651353145
# elf
C2H4-elf.inp 1 1.0E-14 -13.40989428421623
# analytic poisson solver

6
tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES
View file

@ -1,4 +1,4 @@
RI_laplace_cubic_MP2_H2O.inp 11 8e-14 -17.006591086720139
RI_laplace_cubic_MP2_CH3.inp 11 4e-14 -7.262098964944706
RI_laplace_cubic_MP2_CH3_svd.inp 11 4e-14 -7.262098964944653
RI_laplace_cubic_MP2_H2O.inp 11 1e-13 -17.006591086720139
RI_laplace_cubic_MP2_CH3.inp 11 9e-14 -7.262098964944706
RI_laplace_cubic_MP2_CH3_svd.inp 11 8e-14 -7.262098964944653
#EOF

6
tests/QS/regtest-ri-laplace-mp2/TEST_FILES
View file

@ -1,4 +1,4 @@
RI_laplace_MP2_H2O.inp 11 8e-14 -17.005053920483377
RI_laplace_MP2_CH3.inp 11 4e-14 -7.261764758834913
RI_laplace_MP2_CH3_svd.inp 11 4e-14 -7.261748732493408
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
#EOF

4
tests/QS/regtest-ri-mp2/TEST_FILES
View file

@ -1,10 +1,10 @@
RI_MP2_H2O.inp 11 1e-10 -17.182557669712715
RI_MP2_H2O_MME.inp 11 1e-10 -17.054236987683787
RI_MP2_H2O_NONORTHO_MME.inp 11 1e-10 -17.056851399429092
RI_MP2_CH3.inp 11 4e-14 -7.284101370683143
RI_MP2_CH3.inp 11 7e-14 -7.284101370683143
opt_basis_O_ext_init.inp 57 9e-06 -0.097046226431369995
opt_basis_O_auto_gen.inp 57 1e-04 -0.097002051066109998
opt_basis_O_num_func.inp 57 4e-05 -0.097065881652240005
RI_MP2_CH3_auto.inp 11 4e-14 -7.283986189880400
RI_MP2_CH3_auto.inp 11 7e-14 -7.283986189880400
RI_MP2_H2O_svd.inp 11 1e-10 -17.049450983959126
#EOF

2
tests/QS/regtest-ri-rpa/TEST_FILES
View file

@ -1,6 +1,6 @@
RI_RPA_H2O.inp 11 1e-09 -17.145691221376179
RI_RPA_H2O_overlap_metric.inp 11 1e-09 -17.145538849244058
RI_RPA_CH3.inp 11 1.0E-14 -7.415612316027350
RI_RPA_CH3.inp 11 6e-14 -7.415612316027350
RI_RPA_H2O_SYRK.inp 11 7e-09 -17.145691221376179
RI_RPA_minimax_H_atom.inp 11 1e-08 -0.51012290148468298
RI_RPA_H2O_minimax.inp 11 1e-08 -17.145691263471381