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svn-origin-rev: 13393
This commit is contained in:
Joost VandeVondele 2013-12-03 15:46:56 +00:00
parent 04c5d2507c
commit dc1adbb3ad
12 changed files with 20 additions and 20 deletions
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6
tests/Fist/regtest-1-4/TEST_FILES
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@ -1,9 +1,9 @@
multipole_dip_qu.dbg_f.inp 11 4e-14
multipole_dip_qu.dbg_f.inp 11 9e-14
multipole_dip_qu.dbg_f_real.inp 11 9e-14
multipole_dip_qu.dbg_f_rec.inp 11 2e-13
multipole_dipole.dbg_f.inp 11
multipole_dipole.dbg_f_real.inp 11
multipole_dipole.dbg_f_rec.inp 11 4e-14
multipole_dipole.dbg_f_rec.inp 11 1e-13
multipole_quadrupole.dbg_f.inp 11
multipole_quadrupole.dbg_f_real.inp 11
multipole_quadrupole.dbg_f_rec.inp 11 2e-13
@ -17,7 +17,7 @@ multipole_ch_qu.dbg_st.inp 42 4e-03
multipole_charge.dbg_st.inp 42
multipole_dip_qu.dbg_st.inp 42
multipole_dipole.dbg_st.inp 42
multipole_quadrupole.dbg_st.inp 42 3e-03
multipole_quadrupole.dbg_st.inp 42 7e-03
# charge array
water_charge_no_array.inp 2
water_charge_array.inp 2

2
tests/Fist/regtest-7-2/TEST_FILES
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@ -40,7 +40,7 @@ UO2-2x2x2-binary_restart-nve-npt-2.inp 11
UO2-2x2x2-binary_restart-nve-npt-cs-1.inp 11
UO2-2x2x2-binary_restart-nve-npt-cs-2.inp 11
# Cascade section
UO2-2x2x2-cascade-1.inp 11 6e-14
UO2-2x2x2-cascade-1.inp 11 2e-13
# Enable binary restart with core-shell potential from a non-core-shell potential and vice versa
UO2-2x2x2-nocs2cs-nve-1.inp 11
UO2-2x2x2-nocs2cs-nve-2.inp 11

4
tests/NEB/regtest-1/TEST_FILES
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@ -5,5 +5,5 @@
# for details see cp2k/tools/do_regtest
2gly_B-NEB.inp 10 3e-11
2gly_CI-NEB.inp 10 2e-12
2gly_EB-NEB.inp 10
2gly_IT-NEB.inp 10 2e-12
2gly_EB-NEB.inp 10 1e-13
2gly_IT-NEB.inp 10 7e-12

6
tests/NEB/regtest-2/TEST_FILES
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@ -3,9 +3,9 @@
# 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
2gly_DIIS-OEP-NEB.inp 10 3e-11
2gly_DIIS-OEP-NEB.inp 10 6e-11
2gly_DIIS-NEB.inp 10 3e-14
2gly_DIIS-SD-NEB.inp 10 2e-11
2gly_DIIS-SD-2.inp 10 4e-10
2gly_DIIS-DNEB.inp 10 3e-14
2gly_DIIS-SM.inp 10
2gly_DIIS-DNEB.inp 10 9e-13
2gly_DIIS-SM.inp 10 3e-13

4
tests/NEB/regtest-3/TEST_FILES
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@ -3,5 +3,5 @@
# 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
2gly_IT-NEB.inp 10 2e-12
2gly_IT-NEB-res.inp 10 2e-12
2gly_IT-NEB.inp 10 7e-12
2gly_IT-NEB-res.inp 10 7e-12

2
tests/QMMM/SE/regtest_2/TEST_FILES
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@ -13,4 +13,4 @@ water_fixd_excl_qm.inp 2
water_g3x3_excl_mm.inp 2
water_g3x3_excl_qm.inp 2
# QMMM with manybody potential
Si_tersoff_qmmm.inp 3 1E-13
Si_tersoff_qmmm.inp 3 2e-13

2
tests/QS/regtest-gapw-3/TEST_FILES
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@ -5,7 +5,7 @@
# for details see cp2k/tools/do_regtest
# tests GAPW GTH and ALL
#XAS
CO.inp 1 8e-14
CO.inp 1 2e-12
CO_xastpxhh.inp 1 1e-10
CO_xastpval.inp 1 3e-11
CO_xastpxhh_loclist.inp 1 3e-10

2
tests/QS/regtest-gapw/TEST_FILES
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@ -28,7 +28,7 @@ H2O-gapw-all_noortho.inp 1
H2O-gapw-all_localize_noortho.inp 23
H2O-gapw-all_localize_crazy_noortho.inp 23
# TPSS functional
Be_GAPW.inp 1 7e-14
Be_GAPW.inp 1 5e-13
# Single atom isolated function
Na_atom.inp 1 2e-13
#

2
tests/QS/regtest-hybrid-4/TEST_FILES
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@ -4,5 +4,5 @@ CH3-PBE0_TC.inp 1
CH3-PBE0_TC_LRC.inp 1
CH4-PBE0_TC_LRC.inp 1 7e-14
farming-1.inp 0
Ne_hybrid-rcam-b3lyp_tc.inp 1 3e-14
Ne_hybrid-rcam-b3lyp_tc.inp 1 7e-14
Ne-periodic-shortrange.inp 1

2
tests/QS/regtest-ot-2/TEST_FILES
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@ -35,7 +35,7 @@ H2O-dist-4.inp 1
H2O-dist-5.inp 1
H2O-dist-8.inp 1
H2_trip.inp 1 3e-14
C-sic-1.inp 1
C-sic-1.inp 1 2e-14
C-sic-2.inp 1
# ot with fractional occupations
C_ot.inp 1

2
tests/SE/regtest-3-2/TEST_FILES
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@ -8,4 +8,4 @@ H2O-MNDO-KDSOd.inp 3
LM-KSDO.inp 3
LM-KSDO-D.inp 3 3e-14
# Multipole with NONE MAX_EXPANSION
SiO2.inp 3 4e-12
SiO2.inp 3 2e-11

6
tests/SE/regtest/TEST_FILES
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@ -24,7 +24,7 @@ O2-ROKS.inp 3
NO2-ROKS.inp 3
#RM1 Model
c2h4_rm1.inp 3
h2op_2.inp 3 8e-11
h2op_2.inp 3 2e-10
h2po4.inp 3 1e-11
geom.inp 3
b2h6_pm6.inp 3
@ -52,10 +52,10 @@ h2o_gks_p.inp 3 4e-14
h2o_gks_e.inp 3 3e-14
# SCP ice
ice-scp-ewald.inp 3 2e-13
ice-scp-ewald_gks.inp 3 2e-14
ice-scp-ewald_gks.inp 3 4e-14
# ewald with a molecular topology defined
ice-ewald-mol.inp 3
ice-ewald-nomol.inp 3
ice-ewald-r_cut.inp 3
# Atprop energy
dimer_atprop.inp 3 5e-14
dimer_atprop.inp 3 1e-13