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Adjust 9 thresholds due to new integrate implementation

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Ole Schütt 2020-09-30 00:06:25 +02:00 • committed by Ole Schütt
parent 8f3c8de0ff
commit a5986e6059
5 changed files with 9 additions and 9 deletions
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8
tests/QMMM/QS/regtest-1/TEST_FILES
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@ -4,10 +4,10 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# QM/MM
Ar-qmmm.inp 1 2e-11 -5.23877205327694
Ar-qmmm.inp 1 3e-11 -5.23877205327694
H2O-qmmm-gauss-1.inp 1 2e-13 -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-3.inp 1 3e-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
@ -16,11 +16,11 @@ H2O-qmmm-gauss-8.inp 1 2e-13
H2O-qmmm-gauss-9.inp 1 2e-13 -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
H2O-qmmm-gauss-12.inp 1 3e-13 -16.85836829399367
H2O-qmmm-gauss-13.inp 1 9e-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-15.inp 7 6e-12 -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 6e-12 -17.4328106395

2
tests/QMMM/QS/regtest-4/TEST_FILES
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@ -12,6 +12,6 @@ crys_per_qmmm_none.inp 1 7e-12 -0.
# check zero of the potential for charged QM systems
acn-qmmm-re.inp 1 1e-12 -14.78512402427952
# check a qm/mm nasty topology
acn-conn-1.inp 1 2e-10 -291.98859134043812
acn-conn-1.inp 1 4e-09 -291.98859134043812
wat_nacl.inp 11 2e-13 -16.691503876246994
#EOF

2
tests/QS/regtest-gpw-2-3/TEST_FILES
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@ -9,7 +9,7 @@ hcn_ts_fix_z.inp 65 1e-14
# chain of two coordination numbers
hcn_md.inp 1 3e-14 -16.50121471895406
hcn_meta_coord.inp 1 4e-14 -16.65113632013810
hcn_meta_chaincoord.inp 1 7e-14 -16.64019903493714
hcn_meta_chaincoord.inp 1 9e-14 -16.64019903493714
hcn_meta_chaincoord_kind.inp 1 1e-13 -16.64019903493714
# Population colvar
H2O_meta_pop.inp 1 5e-08 -17.155197480118499

4
tests/QS/regtest-ri-mp2/TEST_FILES
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@ -1,4 +1,4 @@
RI_MP2_H2O.inp 11 1e-10 -17.182557669712715
RI_MP2_H2O.inp 11 2e-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 7e-14 -7.284101370683143
@ -6,5 +6,5 @@ opt_basis_O_ext_init.inp 57 9e-06 -0.
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 7e-14 -7.283986189880400
RI_MP2_H2O_svd.inp 11 1e-10 -17.049450983959126
RI_MP2_H2O_svd.inp 11 3e-10 -17.049450983959126
#EOF

2
tests/QS/regtest-ri-rpa/TEST_FILES
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@ -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 6e-14 -7.415612316027350
RI_RPA_CH3.inp 11 3e-13 -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