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svn-origin-rev: 13765
This commit is contained in:
Joost VandeVondele 2014-04-11 08:07:38 +00:00
parent 5ff94d2a36
commit d69df4ed5c
15 changed files with 27 additions and 27 deletions
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2
tests/ATOM/regtest-1/TEST_FILES
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@ -14,7 +14,7 @@ Au.inp 35 1e-12
Ba.inp 35 1e-12
Be.inp 35 1e-12
Bi.inp 35 1e-12
B.inp 35 1e-12
B.inp 35 4e-12
Bk.inp 35 1e-12
Br.inp 35 1e-12
Ca.inp 35 1e-12

2
tests/ATOM/regtest-pseudo/TEST_FILES
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@ -2,4 +2,4 @@ C-HF-q4.inp 56 1.e-12
H-B3LYP-q1.inp 56 1.e-12
O-B97-q6.inp 56 1.e-12
O-PBE0-q6.inp 56 1e-06
O_KG.inp 61 1.e-12
O_KG.inp 61 7e-10

2
tests/Fist/regtest-1-2/TEST_FILES
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@ -2,7 +2,7 @@ water_3.inp 2
water_3_g3x3.inp 2
water_3_dist.inp 2
water32_hbonds_2.inp 2
water_hbonds_dist.inp 2
water_hbonds_dist.inp 2 3e-12
ethene.inp 2 1e-09
butane.inp 2
deca_ala.inp 2

4
tests/Fist/regtest-1-4/TEST_FILES
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@ -24,9 +24,9 @@ water_charge_array.inp 2 5e-12
water_charge_no_array_ewald.inp 2 5e-12
water_charge_array_ewald.inp 2 1e-11
water_charge_no_array_pme.inp 2 5e-12
water_charge_array_pme.inp 2
water_charge_array_pme.inp 2 5e-12
# atomic properties
argon_atprop.inp 2
water_atprop_spme.inp 2
water_atprop_pme.inp 2
water_atprop_pme.inp 2 5e-12
water_atprop_ewald.inp 2

2
tests/Fist/regtest-10/TEST_FILES
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@ -8,7 +8,7 @@ water_2_angvel_zero_002.inp 2
#walls for metadynamics
nh3-meta-0.inp 2
nh3-meta-1.inp 2
nh3-meta-2.inp 2 5e-11
nh3-meta-2.inp 2 2e-10
nh3-meta-3.inp 2 8e-12
nh3-meta-4.inp 2 1e-11
#new colvar

2
tests/Fist/regtest-opt/TEST_FILES
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@ -17,7 +17,7 @@ cell_opt_direct_lbfgs.inp 11 1E-11
# Cell optimisation
cell_opt_bfgs_geo_opt_bfgs.inp 11
cell_opt_bfgs_geo_opt_lbfgs.inp 11 8e-10
cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 2e-13
cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 1e-11
cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 1e-09
cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4e-09
# Geometry optimisation using core-shell models

2
tests/NEB/regtest-1/TEST_FILES
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@ -4,6 +4,6 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
2gly_B-NEB.inp 10 3e-11
2gly_CI-NEB.inp 10 2e-12
2gly_CI-NEB.inp 10 5e-12
2gly_EB-NEB.inp 10 1e-13
2gly_IT-NEB.inp 10 7e-12

10
tests/NEB/regtest-2/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
2gly_DIIS-OEP-NEB.inp 10 6e-11
2gly_DIIS-NEB.inp 10 7e-14
2gly_DIIS-SD-NEB.inp 10 2e-11
2gly_DIIS-SD-2.inp 10 4e-10
2gly_DIIS-DNEB.inp 10 9e-13
2gly_DIIS-SM.inp 10 3e-13
2gly_DIIS-NEB.inp 10 2e-12
2gly_DIIS-SD-NEB.inp 10 2e-10
2gly_DIIS-SD-2.inp 10 6e-09
2gly_DIIS-DNEB.inp 10 4e-12
2gly_DIIS-SM.inp 10 4e-12

4
tests/QS/regtest-gapw/TEST_FILES
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@ -33,8 +33,8 @@ Be_GAPW.inp 1 3e-13
Na_atom.inp 1 5e-13
#
h2o_dist.inp 1
H2S-gapw-gop.inp 1 7e-14
H2S-gapw-ot.inp 1
H2S-gapw-gop.inp 1 2e-13
H2S-gapw-ot.inp 1 3e-14
H2S-gapw-gop-ot.inp 1 1e-13
# XRD total density output to file
xrd.inp 0

4
tests/QS/regtest-lrigpw/TEST_FILES
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@ -4,6 +4,6 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# LRIGPW
H2He_tz2p_lri.inp 1
H2He_tz2p_lri.inp 1 5e-13
H2_tz2p_lri_diag.inp 1 4e-12
H2_tz2p_lri_ot.inp 1
H2_tz2p_lri_ot.inp 1 4e-12

8
tests/QS/regtest-ot-refine-3/TEST_FILES
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@ -11,7 +11,7 @@ h2o_ot_refine_3.inp 1
h2o_ot_refine_4.inp 1
o2_ot_refine_3.inp 1
o2_ot_refine_4.inp 1
h2o_ot_precond_1_mp.inp 1
h2o_ot_precond_2_mp.inp 1
h2o_ot_precond_3_mp.inp 1
h2o_ot_precond_4_mp.inp 1
h2o_ot_precond_1_mp.inp 1 3e-09
h2o_ot_precond_2_mp.inp 1 7e-10
h2o_ot_precond_3_mp.inp 1 5e-09
h2o_ot_precond_4_mp.inp 1 8e-10

4
tests/SE/regtest-2/TEST_FILES
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@ -17,7 +17,7 @@ nh4.inp 3
st.inp 3
# test the initial adaptation to OT
ch4-ot.inp 3
h2o_lsd-ot.inp 3
h2o_lsd-ot.inp 3 2e-14
# tests for high-spin ROKS
O-ROKS.inp 3
O2-ROKS.inp 3
@ -29,7 +29,7 @@ H2O-PDDG.inp 3
# PM6
b2h6_pm6.inp 3
ch2o_pm6.inp 3
hcn_pm6.inp 3
hcn_pm6.inp 3 1e-09
md.inp 11 4e-14
# d-orbitals analytical der
O2-ROKS-PM6.inp 3

2
tests/SE/regtest-3-2/TEST_FILES
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@ -2,7 +2,7 @@ H2_check.inp 11
O2.inp 11
H2O-3.inp 11
N3-rp_colvar.inp 11 1E-13
Periclase.inp 11 1e-13
Periclase.inp 11 2e-13
# dumped KDSO
H2O-MNDO-KDSOd.inp 3
LM-KSDO.inp 3 2e-14

2
tests/SE/regtest-3-3/TEST_FILES
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@ -4,7 +4,7 @@ wfn_ex2.inp 3 3e-14
wfn_ex3.inp 3
wfn_ex4.inp 3
# EWALD with LSD
H2O-4.inp 3 4e-13
H2O-4.inp 3 8e-13
# NDDO Stress tensor
LiH.inp 31
# PERIODIC NDDO

4
tests/SE/regtest/TEST_FILES
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@ -17,7 +17,7 @@ nh4.inp 3
st.inp 3 3e-11
# test the initial adaptation to OT
ch4-ot.inp 3
h2o_lsd-ot.inp 3
h2o_lsd-ot.inp 3 2e-14
# tests for high-spin ROKS
O-ROKS.inp 3
O2-ROKS.inp 3
@ -29,7 +29,7 @@ h2po4.inp 3 1e-11
geom.inp 3
b2h6_pm6.inp 3
ch2o_pm6.inp 3
hcn_pm6.inp 3 4e-14
hcn_pm6.inp 3 1e-09
# MNDOd (non-d element)
H2O-MNDOD.inp 3
hcl.inp 3