mirror of
https://github.com/cp2k/cp2k.git
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more tol
svn-origin-rev: 13988
This commit is contained in:
Joost VandeVondele
parent
e86933e99f
commit
3e29d71d3b
73 changed files with 373 additions and 373 deletions
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@ -3,6 +3,6 @@
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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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Ar-ep.inp 1
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Ar2.inp 1
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Ar-ep.inp 1 5e-13
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Ar2.inp 1 6e-13
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3H2O-ep.inp 2
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@ -1,7 +1,7 @@
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# complex torsion potential
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TNF2.inp 7
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# isolated system
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H+.inp 11
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H+.inp 11 3e-11
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ef.inp 11
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h2o-32-g3x3-mult.inp 2
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# multipoles
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@ -24,7 +24,7 @@ ethene-restraint2.inp 2 5e-11
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ethene-no-restraint.inp 2
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ethene-ck-restraint.inp 2
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#restraint 3x3
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H2O-restraint_3x3.inp 2
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H2O-restraint_3x3.inp 2 3e-12
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#restraint 4x6
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nh3-restraint4x6.inp 2
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#restraint fixed_atoms
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@ -8,7 +8,7 @@ h2o_pint_qs_nose.inp 9
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h2o_pint_qs_nose_restart.inp 9 1e-09
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he32_only.inp 40
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he32_only_restart.inp 40
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water-in-helium.inp 9 3e-14
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water-in-helium.inp 9 7e-14
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water-in-helium-restart.inp 9 6e-14
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w512_pint_nose.inp 9 8e-14
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w512_pint_gle.inp 9 3e-13
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@ -6,10 +6,10 @@
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# QM/MM
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Ar-qmmm.inp 1 2e-13
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H2O-qmmm-gauss-1.inp 1
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H2O-qmmm-gauss-2.inp 1
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H2O-qmmm-gauss-2.inp 1 3e-14
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H2O-qmmm-gauss-3.inp 1
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H2O-qmmm-gauss-4.inp 7
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H2O-qmmm-gauss-5.inp 1
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H2O-qmmm-gauss-5.inp 1 3e-14
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H2O-qmmm-gauss-6.inp 1
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H2O-qmmm-gauss-7.inp 1
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H2O-qmmm-gauss-8.inp 1
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@ -17,7 +17,7 @@ H2O-qmmm-gauss-9.inp 1
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H2O-qmmm-gauss-10.inp 1
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H2O-qmmm-gauss-11.inp 7
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H2O-qmmm-gauss-12.inp 1
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H2O-qmmm-gauss-13.inp 1
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H2O-qmmm-gauss-13.inp 1 2e-13
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H2O-qmmm-none-1.inp 7
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H2O-qmmm-gauss-14.inp 7
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H2O-qmmm-gauss-15.inp 7
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@ -4,20 +4,20 @@
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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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#GEEP library
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H2O-qmmm-gauss-14-geep-2.inp 1
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H2O-qmmm-gauss-14-geep-2.inp 1 2e-14
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H2O-qmmm-gauss-14-geep-3.inp 1
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H2O-qmmm-gauss-14-geep-4.inp 1
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H2O-qmmm-gauss-14-geep-5.inp 1
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H2O-qmmm-gauss-14-geep-6.inp 1
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H2O-qmmm-gauss-14-geep-7.inp 1
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H2O-qmmm-gauss-14-geep-4.inp 1 4e-14
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H2O-qmmm-gauss-14-geep-5.inp 1 3e-14
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H2O-qmmm-gauss-14-geep-6.inp 1 1e-13
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H2O-qmmm-gauss-14-geep-7.inp 1 2e-14
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H2O-qmmm-gauss-14-geep-8.inp 1
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H2O-qmmm-gauss-14-geep-9.inp 1
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H2O-qmmm-gauss-14-geep-10.inp 1
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H2O-qmmm-gauss-14-geep-11.inp 1
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H2O-qmmm-gauss-14-geep-12.inp 1
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H2O-qmmm-gauss-14-geep-13.inp 1
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H2O-qmmm-gauss-14-geep-14.inp 1
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H2O-qmmm-gauss-14-geep-15.inp 1
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H2O-qmmm-gauss-14-geep-9.inp 1 9e-14
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H2O-qmmm-gauss-14-geep-10.inp 1 3e-14
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H2O-qmmm-gauss-14-geep-11.inp 1 3e-14
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H2O-qmmm-gauss-14-geep-12.inp 1 5e-14
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H2O-qmmm-gauss-14-geep-13.inp 1 6e-14
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H2O-qmmm-gauss-14-geep-14.inp 1 3e-14
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H2O-qmmm-gauss-14-geep-15.inp 1 6e-14
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H2O-qmmm-gauss-14-geep-16.inp 1
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H2O-qmmm-gauss-14-geep-17.inp 1
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H2O-qmmm-gauss-14-geep-18.inp 1
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H2O-qmmm-gauss-14-geep-18.inp 1 3e-14
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@ -4,20 +4,20 @@
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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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#GEEP library for S-WAVE expansion
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H2O-qmmm-gauss-14-geep-2.inp 1
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H2O-qmmm-gauss-14-geep-3.inp 1
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H2O-qmmm-gauss-14-geep-4.inp 1
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H2O-qmmm-gauss-14-geep-5.inp 1
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H2O-qmmm-gauss-14-geep-2.inp 1 2e-14
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H2O-qmmm-gauss-14-geep-3.inp 1 2e-14
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H2O-qmmm-gauss-14-geep-4.inp 1 4e-14
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H2O-qmmm-gauss-14-geep-5.inp 1 3e-14
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H2O-qmmm-gauss-14-geep-6.inp 1
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H2O-qmmm-gauss-14-geep-7.inp 1
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H2O-qmmm-gauss-14-geep-8.inp 1
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H2O-qmmm-gauss-14-geep-7.inp 1 2e-14
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H2O-qmmm-gauss-14-geep-8.inp 1 1e-13
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H2O-qmmm-gauss-14-geep-9.inp 1
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H2O-qmmm-gauss-14-geep-10.inp 1
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H2O-qmmm-gauss-14-geep-11.inp 1
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H2O-qmmm-gauss-14-geep-11.inp 1 3e-14
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H2O-qmmm-gauss-14-geep-12.inp 1
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H2O-qmmm-gauss-14-geep-13.inp 1
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H2O-qmmm-gauss-14-geep-14.inp 1
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H2O-qmmm-gauss-14-geep-13.inp 1 6e-14
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H2O-qmmm-gauss-14-geep-14.inp 1 3e-14
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H2O-qmmm-gauss-14-geep-15.inp 1
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H2O-qmmm-gauss-14-geep-16.inp 1
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H2O-qmmm-gauss-14-geep-17.inp 1
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H2O-qmmm-gauss-14-geep-18.inp 1
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H2O-qmmm-gauss-14-geep-16.inp 1 5e-14
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H2O-qmmm-gauss-14-geep-17.inp 1 9e-14
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H2O-qmmm-gauss-14-geep-18.inp 1 3e-14
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@ -16,14 +16,14 @@ C4H10-qmmm-gauss-9.inp 7
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C4H10-qmmm-gauss-10.inp 7
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C4H10-qmmm-gauss-11.inp 7
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C11H24-qmmm-gauss-0.inp 7
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sio2-qmmm-gauss-1.inp 1
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sio2-qmmm-gauss-2.inp 1
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sio2-qmmm-gauss-3.inp 1
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sio2-qmmm-gauss-1.inp 1 7e-14
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sio2-qmmm-gauss-2.inp 1 2e-14
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sio2-qmmm-gauss-3.inp 1 3e-14
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constr.inp 7 7e-12
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# different parallel scheme
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C4H10-qmmm-gauss-12.inp 1 1E-13
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# hbonds selective constraints on QM and MM subsystems
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constr_hb_mm.inp 1
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constr_hb_qm.inp 1
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constr_hb_mm.inp 1 7e-14
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constr_hb_qm.inp 1 8e-14
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#constraints
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water_3_dist.inp 2
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@ -4,13 +4,13 @@
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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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#Periodic calculation
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crys_per_qmmm.inp 1
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crys_per_qmmm.inp 1 7e-12
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crys_per_qmmm_anal.inp 1 4e-11
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crys_per_qmmm_spln.inp 1 3e-11
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# none calculation + periodic -> switch off periodic
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crys_per_qmmm_none.inp 1
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crys_per_qmmm_none.inp 1 7e-12
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# check zero of the potential for charged QM systems
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acn-qmmm-re.inp 1 1e-12
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# check a qm/mm nasty topology
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acn-conn-1.inp 1 2e-10
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wat_nacl.inp 11
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wat_nacl.inp 11 8e-14
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@ -6,5 +6,5 @@
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# QM/MM
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C11H24-qmmmgapwall-gauss-0.inp 1
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C11H24-qmmmgapw-gauss-0.inp 7 7e-12
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H2O-qmmm-gapw-fdbg.inp 1
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H2O-qmmm-gapw-fdbg.inp 1 4e-14
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H2O-qmmm-hfx.inp 2
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@ -4,6 +4,6 @@
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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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# QM/MM
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Cu-H2-qmmm-image-1.inp 1
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Cu-H2-qmmm-image-2.inp 1
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Cu-H2-qmmm-image-3.inp 1
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Cu-H2-qmmm-image-1.inp 1 4e-12
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Cu-H2-qmmm-image-2.inp 1 3e-12
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Cu-H2-qmmm-image-3.inp 1 4e-12
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@ -1,4 +1,4 @@
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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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C.inp 1
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C.inp 1 6e-14
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@ -1,7 +1,7 @@
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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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CH3-BP-MO_DIAG.inp 1 6e-14
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CH3-BP-MO_NO_DIAG.inp 1 3e-14
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CH3-BP-MO_DIAG.inp 1 1e-13
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CH3-BP-MO_NO_DIAG.inp 1 1e-13
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CH3-BP-NONE.inp 1 6e-14
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CH3-BP-NONE_OT_OFF.inp 1
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CH3-BP-NONE_OT_OFF.inp 1 2e-14
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@ -1,7 +1,7 @@
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CH3-BP-CAUCHY_SUBSPACE.inp 1 6e-14
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CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1
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CH3-BP-CAUCHY.inp 1 6e-14
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CH3-BP-CAUCHY_OT_OFF.inp 1
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CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 2e-14
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CH3-BP-CAUCHY.inp 1 1e-13
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CH3-BP-CAUCHY_OT_OFF.inp 1 2e-14
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CH4-BP-MO_DIAG.inp 1 2e-13
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CH4-BP-MO_NO_DIAG.inp 1 2e-13
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CH4-BP-NONE.inp 1 2e-13
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@ -1,7 +1,7 @@
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CH4-BP-NONE_OT_OFF.inp 1
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CH4-BP-NONE_OT_OFF.inp 1 3e-14
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CH4-BP-CAUCHY_SUBSPACE.inp 1 2e-13
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CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1
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CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 3e-14
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CH4-BP-CAUCHY.inp 1 2e-13
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CH4-BP-CAUCHY_OT_OFF.inp 1
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H2+-BLOCKED-PURIFY-OFF.inp 1 4e-14
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H2+-BLOCKED-PURIFY-FULL.inp 1 2e-10
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CH4-BP-CAUCHY_OT_OFF.inp 1 3e-14
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H2+-BLOCKED-PURIFY-OFF.inp 1 1e-13
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H2+-BLOCKED-PURIFY-FULL.inp 1 2e-07
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@ -1,7 +1,7 @@
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H2+-BLOCKED-PURIFY-BLOCKED.inp 1 4e-14
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2H2O-BLOCKED-PURIFY-OFF.inp 1
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2H2O-BLOCKED-PURIFY-FULL.inp 1
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2H2O-BLOCKED-PURIFY-BLOCKED.inp 1
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MD-1.inp 1
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H2+-BLOCKED-PURIFY-BLOCKED.inp 1 8e-13
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2H2O-BLOCKED-PURIFY-OFF.inp 1 3e-14
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2H2O-BLOCKED-PURIFY-FULL.inp 1 5e-14
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2H2O-BLOCKED-PURIFY-BLOCKED.inp 1 3e-14
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MD-1.inp 1 7e-13
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MD-2_OT.inp 1 1E-10
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MD-2_no_OT.inp 1
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@ -1,4 +1,4 @@
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almo-x.inp 11
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almo-guess.inp 11
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almo-scf.inp 11
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almo-guess.inp 11 7e-14
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almo-scf.inp 11 8e-14
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almo-d.inp 11 4e-14
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@ -4,7 +4,7 @@
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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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# tests simmetry breaking in initialization for spin polarized systems
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cu2cl6_m1_std.inp 1 7e-12
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cu2cl6_m1_std.inp 1 2e-11
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cu2cl6_m3_std.inp 1 8e-11
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cu2cl6_m1_clp6cud9.inp 1 5e-13
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cu2cl6_m3_clp6cud9.inp 1 5e-13
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@ -20,20 +20,20 @@ dftd3_t8.inp 33
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#
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dftd3_t9.inp 33
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dftd3_t10.inp 33
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dftd3_t11.inp 7
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dftd3_t11.inp 7 2e-12
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dftd3_t12.inp 33
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#
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argon01.inp 1
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argon02.inp 1
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argon03.inp 1
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argon04.inp 1
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argon05.inp 1
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argon06.inp 1
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argon07.inp 1
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argon08.inp 1
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argon09.inp 1
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argon10.inp 1
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argon11.inp 1
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argon12.inp 1
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argon01.inp 1 3e-13
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argon02.inp 1 2e-13
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argon03.inp 1 9e-14
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argon04.inp 1 2e-13
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argon05.inp 1 4e-13
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argon06.inp 1 4e-13
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argon07.inp 1 5e-13
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argon08.inp 1 4e-13
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argon09.inp 1 4e-13
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argon10.inp 1 3e-13
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argon11.inp 1 3e-13
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argon12.inp 1 1e-12
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# beef functional
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argon-beef.inp 1
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argon-beef.inp 1 4e-13
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@ -1,15 +1,15 @@
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H2-big-1.inp 11
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H2-big-2.inp 11
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H2-big-3.inp 11
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H2-big-4.inp 11
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H2-big-5.inp 11
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H2-big-6.inp 11
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H2-big-7.inp 11
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H2-big-8.inp 11
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H2-big-9.inp 11
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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 4e-07
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H2-big-12.inp 11
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H2-big-12.inp 11 2e-13
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H2O-32-se-ls-2.inp 11 1e-12
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H2O-32-dftb-ls-2.inp 11
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H2O-32-dftb-ls-2-2.inp 11
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@ -33,13 +33,13 @@ H2O-32-dftb-ls-6.inp 11
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H2O-32-dftb-ls-7.inp 11
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H2O-32-dftb-ls-8.inp 11
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H2O-32-dftb-trs4-dyn.inp 11
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H2_curvy-1.inp 11
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H2_curvy-2.inp 11
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H2_curvy-3.inp 11
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H2_curvy-1.inp 11 1e-13
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H2_curvy-2.inp 11 1e-13
|
||||
H2_curvy-3.inp 11 1e-13
|
||||
H2O-chebyshev-01.inp 11
|
||||
H2O-dft-ecube.inp 11
|
||||
H2O-dft-ecube.inp 11 2e-14
|
||||
H2O-dipole.inp 39
|
||||
H2O-restart-write.inp 11
|
||||
H2O-restart-read.inp 11
|
||||
H2O-restart-read-curvy.inp 11
|
||||
H2O-curvy-prop.inp 11
|
||||
H2O-restart-write.inp 11 2e-14
|
||||
H2O-restart-read.inp 11 1e-13
|
||||
H2O-restart-read-curvy.inp 11 8e-14
|
||||
H2O-curvy-prop.inp 11 1e-13
|
||||
|
|
|
|||
|
|
@ -1,2 +1,2 @@
|
|||
H2O_B2PLYP_GPW.inp 11 8e-07
|
||||
H2O_B2PLYP.inp 11
|
||||
H2O_B2PLYP.inp 11 6e-14
|
||||
|
|
|
|||
|
|
@ -1,2 +1,2 @@
|
|||
H2O_B2GPPLYP.inp 11
|
||||
H2O_DSD-BLYP.inp 11
|
||||
H2O_B2GPPLYP.inp 11 9e-14
|
||||
H2O_DSD-BLYP.inp 11 1e-13
|
||||
|
|
|
|||
|
|
@ -1,2 +1,2 @@
|
|||
H2O_B2PLYP_D3.inp 11
|
||||
CH3_B2PLYP_allelec.inp 11
|
||||
H2O_B2PLYP_D3.inp 11 6e-14
|
||||
CH3_B2PLYP_allelec.inp 11 3e-13
|
||||
|
|
|
|||
|
|
@ -12,5 +12,5 @@ CO_xastpfh.inp 1 6e-14
|
|||
# density mixing
|
||||
c8_pmix_gapw_all.inp 1 3e-04
|
||||
c8_pmix_gapw_all_xashh.inp 1 1e-04
|
||||
c8_broy_gapw_all.inp 1 2e-14
|
||||
c8_broy_gapw_all.inp 1 1e-13
|
||||
c8_broy_gapw_all_xashh.inp 1 2e-11
|
||||
|
|
|
|||
|
|
@ -5,10 +5,10 @@
|
|||
# for details see cp2k/tools/do_regtest
|
||||
# tests GAPW GTH and ALL
|
||||
# High-spin restricted open Kohn-Sham
|
||||
Li-ROKS.inp 1
|
||||
Li-ROKS.inp 1 3e-14
|
||||
NO2-ROKS.inp 1
|
||||
# Level-shifting for ROKS
|
||||
C-levelshift.inp 1 1e-13
|
||||
# Check restart for nmo = 0
|
||||
H2-pbe-restart-run.inp 1 3e-14
|
||||
H2-pbe-restart-rerun.inp 1 3e-14
|
||||
H2-pbe-restart-run.inp 1 6e-13
|
||||
H2-pbe-restart-rerun.inp 1 7e-13
|
||||
|
|
|
|||
|
|
@ -10,18 +10,18 @@ CO_xastpxfh.inp 1 2e-12
|
|||
CO_xastpxfh_locall.inp 1 4e-14
|
||||
CO_xastpxfh_150Ry.inp 1
|
||||
#bug fix gpw_type
|
||||
H2O_gpw.inp 1 2e-14
|
||||
H2O_gpw.inp 1 2e-13
|
||||
#bug fix perdew_zunger
|
||||
Ne-BP.inp 1
|
||||
# mixed GPW/FULL_GAPW run
|
||||
H2O_gpw_full_gapw.inp 1 3e-14
|
||||
H2O_Onopaw.inp 1 2e-14
|
||||
H2O_allnopaw.inp 1 3e-14
|
||||
H2O_gpw_full_gapw.inp 1 2e-13
|
||||
H2O_Onopaw.inp 1 2e-13
|
||||
H2O_allnopaw.inp 1 6e-14
|
||||
H2O_Hnopaw_pp.inp 1 3e-13
|
||||
H_hf_gapw_forcepaw.inp 1
|
||||
H_hf_gapw_nopaw.inp 1
|
||||
H_hf_gapw_nopaw_full.inp 1
|
||||
H_hf_gapw_forcepaw.inp 1 1e-13
|
||||
H_hf_gapw_nopaw.inp 1 7e-13
|
||||
H_hf_gapw_nopaw_full.inp 1 7e-13
|
||||
# mixed GPW/GAPW run forces
|
||||
H2O_Onopaw_gop.inp 1
|
||||
H2O_Onopaw_gop.inp 1 4e-14
|
||||
# GAPW element with local basis > number of projectors
|
||||
Fe.inp 1 2e-14
|
||||
Fe.inp 1 6e-14
|
||||
|
|
|
|||
|
|
@ -4,25 +4,25 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
# tests GAPW GTH and ALL
|
||||
H2O-gapw-gth.inp 1
|
||||
H2O-gapw-gth.inp 1 3e-14
|
||||
H2O-gapw-all.inp 1
|
||||
H2O-gapw-all_localize.inp 23
|
||||
H2O-gapw-all_localize_crazy.inp 23
|
||||
H2O-gapw-all_loc_list.inp 23 2e-10
|
||||
H2O-gapwxc-gth.inp 1
|
||||
H2O-gapwxc-gth.inp 1 2e-13
|
||||
# test with presence of soft S
|
||||
H2S-gapw.inp 1 9e-14
|
||||
# tests GAPW 6-311++G(3df,3pd)
|
||||
HF_gapw_all_LB.inp 1 4e-13
|
||||
# tests GAPW 6-311++G(3df,3pd) and LSD
|
||||
OF_gapw_all_lsd_LB.inp 1
|
||||
OF_gapw_all_lsd_LB.inp 1 3e-14
|
||||
# keep special case alive
|
||||
H-gapw-all.inp 1
|
||||
H-gapw-all.inp 1 2e-13
|
||||
# test the full_all with LSD and GAPW
|
||||
He2-all.inp 1
|
||||
He2-all.inp 1 3e-13
|
||||
He2-all-md.inp 1 3e-14
|
||||
# new option : stride_xyz
|
||||
H2O-gapw-gth-pvh.inp 1
|
||||
H2O-gapw-gth-pvh.inp 1 3e-14
|
||||
# localization with non orthorhombic cell
|
||||
H2O-gapw-all_noortho.inp 1
|
||||
H2O-gapw-all_localize_noortho.inp 23 3e-11
|
||||
|
|
@ -32,9 +32,9 @@ Be_GAPW.inp 1 3e-13
|
|||
# Single atom isolated function
|
||||
Na_atom.inp 1 5e-13
|
||||
#
|
||||
h2o_dist.inp 1
|
||||
h2o_dist.inp 1 3e-13
|
||||
H2S-gapw-gop.inp 1 2e-13
|
||||
H2S-gapw-ot.inp 1 3e-14
|
||||
H2S-gapw-ot.inp 1 2e-13
|
||||
H2S-gapw-gop-ot.inp 1 1e-13
|
||||
# XRD total density output to file
|
||||
xrd.inp 0
|
||||
|
|
|
|||
|
|
@ -3,38 +3,38 @@
|
|||
# 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
|
||||
Ar.inp 1
|
||||
NO2_lsd.inp 1
|
||||
Ar.inp 1 3e-13
|
||||
NO2_lsd.inp 1 5e-14
|
||||
#Harris funcional
|
||||
H2O-harris.inp 1
|
||||
H2O-MD-harris.inp 1
|
||||
H2O-harris.inp 1 4e-14
|
||||
H2O-MD-harris.inp 1 5e-14
|
||||
#Force consistency via FDs
|
||||
H2O-Harris-Debug-SCF.inp 1
|
||||
H2O-Harris-Debug-NoSCF.inp 1
|
||||
#QS
|
||||
Ar-2.inp 1
|
||||
Ar-3.inp 1
|
||||
Ar-2.inp 1 3e-13
|
||||
Ar-3.inp 1 7e-13
|
||||
H2O_tddfpt.inp 0
|
||||
H2O-tddfpt-saop.inp 1
|
||||
Ar-4.inp 1
|
||||
Ar-5.inp 1
|
||||
pyridine.inp 1
|
||||
H2O-tddfpt-saop.inp 1 1e-13
|
||||
Ar-4.inp 1 4e-13
|
||||
Ar-5.inp 1 4e-13
|
||||
pyridine.inp 1 2e-13
|
||||
Ar-12.inp 1
|
||||
# these should in fact have all 'identical' energies
|
||||
Ar-6.inp 1
|
||||
Ar-7.inp 1
|
||||
Ar-8.inp 1
|
||||
Ar-6.inp 1 2e-13
|
||||
Ar-7.inp 1 2e-13
|
||||
Ar-8.inp 1 2e-13
|
||||
#
|
||||
Ar-9.inp 1
|
||||
Ar-10.inp 1
|
||||
Ar-11.inp 1
|
||||
Ar-9.inp 1 2e-13
|
||||
Ar-10.inp 1 2e-13
|
||||
Ar-11.inp 1 2e-13
|
||||
# b97grimme and electronic kineitc energy
|
||||
Ar-13.inp 1
|
||||
Ar-13.inp 1 8e-13
|
||||
# different pseudo style
|
||||
K2.inp 1
|
||||
K2.inp 1 1e-12
|
||||
H2.inp 1
|
||||
# printing of structure data
|
||||
H2O-geoopt.inp 1
|
||||
H2O-geoopt.inp 1 4e-14
|
||||
H2O-fixed.inp 1
|
||||
h2o_dip_berry.inp 17
|
||||
h2o_dip_iso.inp 17
|
||||
|
|
@ -43,23 +43,23 @@ H2-inpp.inp 0
|
|||
# vdW correction
|
||||
vdW_PP_GRIMME.inp 33
|
||||
# core_ppl on grid
|
||||
core_pp_1.inp 1
|
||||
core_pp_2.inp 1
|
||||
core_pp_1.inp 1 8e-14
|
||||
core_pp_2.inp 1 3e-14
|
||||
# vdW correction
|
||||
vdW_PP_GRIMME_p1.inp 33
|
||||
vdW_PP_GRIMME_p2.inp 33
|
||||
# finer xc grids
|
||||
Ar-fine-1.inp 1
|
||||
Ar-fine-1.inp 1 4e-14
|
||||
# a basis none first kind
|
||||
H2O-none.inp 1
|
||||
H2O-none.inp 1 3e-14
|
||||
# extended pseudopotentials
|
||||
h4.t1.inp 1
|
||||
h4.t2.inp 1
|
||||
h4.t3.inp 1
|
||||
h4.t2.inp 1 2e-13
|
||||
h4.t3.inp 1 9e-14
|
||||
h4.t4.inp 1 5e-14
|
||||
h4.t5.inp 1
|
||||
h2.t1.inp 1
|
||||
h2.t2.inp 1
|
||||
h2.t1.inp 1 9e-14
|
||||
h2.t2.inp 1 5e-14
|
||||
# EV93 xc functional
|
||||
Li2-0-SCF-PBE.inp 53
|
||||
Li2-1-nSCF-EV.inp 53
|
||||
|
|
@ -67,4 +67,4 @@ Li2-2-nSCF-EV93.inp 53
|
|||
Li2-3-nSCF-EV93.inp 52
|
||||
Li2-4-nSCF-EV93.inp 48
|
||||
# debug
|
||||
Ne_debug.inp 1
|
||||
Ne_debug.inp 1 1e-13
|
||||
|
|
|
|||
|
|
@ -6,12 +6,12 @@
|
|||
#normal mode analysis
|
||||
H2-vib.inp 8
|
||||
# test thermostats
|
||||
H2O-2.inp 1
|
||||
H2O-3.inp 1
|
||||
H2O-4.inp 1
|
||||
H2O-2.inp 1 3e-14
|
||||
H2O-3.inp 1 4e-14
|
||||
H2O-4.inp 1 3e-14
|
||||
# core ham bug
|
||||
ZrO.inp 1
|
||||
ZrO.inp 1 5e-14
|
||||
# new xc routines
|
||||
Ar-12.inp 1
|
||||
Ar-13.inp 1
|
||||
Ar-12.inp 1 3e-13
|
||||
Ar-13.inp 1 8e-13
|
||||
# Metadynamics and restart of metadynamics
|
||||
|
|
|
|||
|
|
@ -1,13 +1,13 @@
|
|||
H2O-meta_kinds.inp 1
|
||||
H2O-meta_kinds.inp 1 4e-14
|
||||
H2O-meta.inp 1
|
||||
H2O-meta_res0.inp 1
|
||||
H2O-meta_res1.inp 1
|
||||
H2O-meta_res0.inp 1 4e-14
|
||||
H2O-meta_res1.inp 1 3e-14
|
||||
H2O-meta_res2.inp 1
|
||||
H2O-meta_res3.inp 1
|
||||
H2O-meta_res3.inp 1 3e-14
|
||||
# tpss
|
||||
H2O-tpss.inp 1
|
||||
H2O-tpss.inp 1 2e-13
|
||||
# tpss new input
|
||||
H2O-tpss_new.inp 1
|
||||
H2O-tpss_new.inp 1 2e-13
|
||||
# farming
|
||||
farming.inp 0
|
||||
#more checking on metadynamics RESTART
|
||||
|
|
|
|||
|
|
@ -2,17 +2,17 @@ hcn_ts.inp 7
|
|||
hcn_ts_r.inp 7 1e-07
|
||||
# chain of two coordination numbers
|
||||
hcn_md.inp 1
|
||||
hcn_meta_coord.inp 1
|
||||
hcn_meta_coord.inp 1 4e-14
|
||||
hcn_meta_chaincoord.inp 1 3e-14
|
||||
hcn_meta_chaincoord_kind.inp 1 1E-13
|
||||
# Population colvar
|
||||
H2O_meta_pop.inp 1
|
||||
H2O_meta_pop.inp 1 3e-14
|
||||
# Metadynamics with langevin on COLVAR
|
||||
H2O_meta_langevin.inp 1
|
||||
#gyration radius
|
||||
Au13ico_mtd.inp 1 1E-13
|
||||
Au13ico_mtd.inp 1 2e-13
|
||||
# rmsd AB
|
||||
Au12_rmsd_AB_mtd.inp 1 1E-12
|
||||
Au12_rmsd_A_mtd.inp 1 2e-13
|
||||
Au12_rmsd_A_mtd.inp 1 3e-12
|
||||
# tpss new input
|
||||
H2O-tpss_lsd.inp 1
|
||||
H2O-tpss_lsd.inp 1 3e-13
|
||||
|
|
|
|||
|
|
@ -4,20 +4,20 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
# Martyna-Tuckerman 3D
|
||||
H+.inp 1
|
||||
H+.TI.inp 1
|
||||
He2H-.inp 1
|
||||
H+.inp 1 3e-11
|
||||
H+.TI.inp 1 3e-11
|
||||
He2H-.inp 1 9e-12
|
||||
# Bloechl decoupling technique
|
||||
H+-bloechl.inp 1 3e-11
|
||||
He2H-bloechl-md.inp 1 2e-11
|
||||
He2H-bloechl.inp 1 4e-12
|
||||
H2O-bloechl.inp 1 2e-14
|
||||
H2O-bloechl.inp 1 1e-13
|
||||
H2O-bloechl-Spl.inp 1 2e-14
|
||||
H2O-bloechl-restraint.inp 1 3e-12
|
||||
# S**2
|
||||
CN.inp 4
|
||||
# testing of distributed rs grids
|
||||
rsgrid-dist-1.inp 1
|
||||
rsgrid-dist-1.inp 1 4e-14
|
||||
#BSSE
|
||||
2H2O_bsse.inp 5
|
||||
2H2O_bsse_r.inp 5
|
||||
|
|
@ -30,36 +30,36 @@ H2O-langevin-1.inp 1
|
|||
H2O-langevin-2.inp 1
|
||||
#Ref grid
|
||||
H2O-ref-1.inp 1
|
||||
H2O-ref-2.inp 1
|
||||
H2O-ref-2.inp 1 3e-14
|
||||
# All-to-all single communication in parallel runs
|
||||
H2O-ata.inp 1 1e-08
|
||||
# Lowdin charges
|
||||
CN-lowdin.inp 41
|
||||
# High-spin restricted open Kohn-Sham
|
||||
H-ROKS.inp 1
|
||||
N-ROKS.inp 1
|
||||
H-ROKS.inp 1 4e-14
|
||||
N-ROKS.inp 1 2e-13
|
||||
O2-ROKS.inp 1
|
||||
# Onsager Model
|
||||
H+solv1.inp 1 1e-12
|
||||
H2O-solv.inp 1
|
||||
H2O-solv.inp 1 1e-13
|
||||
#XC_FUN NONE
|
||||
H2O-xc_none.inp 1
|
||||
H2O-xc_none.inp 1 2e-14
|
||||
# ghost atom dynamics
|
||||
dynamics.inp 1 2e-11
|
||||
# RESP charges
|
||||
CH3OH.inp 0
|
||||
# distributed non-ortho grids
|
||||
rsgrid-dist-2.inp 1
|
||||
rsgrid-dist-2.inp 1 3e-14
|
||||
# also write wavefunctions
|
||||
rsgrid-dist-3.inp 1 3e-14
|
||||
# ghost atom dynamics at high cutoff highlights problems
|
||||
dynamics-2.inp 1
|
||||
ghost_overlap.inp 1 2e-14
|
||||
ghost_overlap_vdw.inp 1
|
||||
dynamics-2.inp 1 2e-13
|
||||
ghost_overlap.inp 1 7e-14
|
||||
ghost_overlap_vdw.inp 1 7e-14
|
||||
# Population analyses
|
||||
NO2-mulliken.inp 41
|
||||
NO2-lowdin.inp 41
|
||||
# Test the new option relax_multiplicity
|
||||
O2-UKS-GPW-relax_multip.inp 1
|
||||
H2O-UKS-GPW-relax_multip.inp 1
|
||||
O2-UKS-OTdiag-relax_multip.inp 1
|
||||
H2O-UKS-GPW-relax_multip.inp 1 1e-13
|
||||
O2-UKS-OTdiag-relax_multip.inp 1 5e-14
|
||||
|
|
|
|||
|
|
@ -4,9 +4,9 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
# isokinetic ensemble
|
||||
H2O-5.inp 1
|
||||
H2O-5.inp 1 2e-14
|
||||
# the added_MOs keyword
|
||||
H2O-6.inp 1
|
||||
H2O-6.inp 1 2e-14
|
||||
# tests BFGS and LBFGS and CG
|
||||
H2-geo-1.inp 1 1E-11
|
||||
H2-geo-2.inp 1
|
||||
|
|
@ -17,12 +17,12 @@ Cu.inp 1
|
|||
# test derivatives and keywords
|
||||
H2O-debug-1.inp 1
|
||||
H2O-debug-2.inp 1
|
||||
H2O-debug-3.inp 1
|
||||
H2O-debug-4.inp 1
|
||||
H2O-debug-3.inp 1 4e-14
|
||||
H2O-debug-4.inp 1 4e-14
|
||||
# new colvar
|
||||
C2H4-meta.inp 1
|
||||
C2H4-meta.inp 1 3e-14
|
||||
# improved atomic_kind
|
||||
test-pdb.inp 1
|
||||
test-pdb.inp 1 4e-14
|
||||
# Spin density DDAP charges
|
||||
H2O+SC.inp 0
|
||||
# spin restraint
|
||||
|
|
@ -32,35 +32,35 @@ H2O-meta_g.inp 1
|
|||
#Colvar for hydronium
|
||||
H2O-meta_hydro.inp 1 4e-14
|
||||
#NPT ensemble with QS
|
||||
H2O-7.inp 1
|
||||
H2O-7.inp 1 3e-14
|
||||
#test wavelet based poisson solver for different boundary conditions
|
||||
H2O_wavelet_free.inp 1
|
||||
H2O_wavelet_free2.inp 1
|
||||
H2O_wavelet_free.inp 1 1e-13
|
||||
H2O_wavelet_free2.inp 1 3e-14
|
||||
H2O_wavelet_XZ.inp 1
|
||||
#function to compute splined values - distributed grids
|
||||
NO2-EFG-1.inp 19 5e-12
|
||||
H2O-8.inp 1
|
||||
H2O-9.inp 1
|
||||
H2O-8.inp 1 2e-13
|
||||
H2O-9.inp 1 2e-13
|
||||
# a system with a very small (1x1) KS matrix
|
||||
H.inp 1
|
||||
H.inp 1 2e-13
|
||||
# one (ghost) atom has no basis set associated
|
||||
basis_none_1.inp 1 1E-13
|
||||
basis_none_2.inp 1 2e-14
|
||||
basis_none_1.inp 1 3e-12
|
||||
basis_none_2.inp 1 1e-12
|
||||
# cell opt with a restart
|
||||
cell-1.inp 7
|
||||
cell-2.inp 7
|
||||
#multiple ddapc restraints
|
||||
He3_multi_ddapc.inp 1 3e-09
|
||||
#many added MOS with LSD
|
||||
N.inp 1
|
||||
N_notfixedMM.inp 1
|
||||
N.inp 1 2e-13
|
||||
N_notfixedMM.inp 1 2e-13
|
||||
#new diagonalization
|
||||
h2o-otdiag.inp 1 4e-13
|
||||
h2o-diag.inp 1
|
||||
h2o-diag.inp 1 6e-14
|
||||
h2o-otdiag-lsd.inp 1 1E-13
|
||||
#external electrostatic field
|
||||
H2O-extpot.inp 11
|
||||
H-extpot.inp 11
|
||||
H2O-extpot.inp 11 4e-14
|
||||
H-extpot.inp 11 1e-12
|
||||
# welltempered metadynamics
|
||||
2H2O_meta_welltemp.inp 1 2e-14
|
||||
ND3_meta_welltemp.inp 1
|
||||
|
|
|
|||
|
|
@ -4,12 +4,12 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
# mixing procedures nr. 1
|
||||
si8_pmix.inp 1
|
||||
si8_kerker.inp 1
|
||||
si8_pmix.inp 1 3e-14
|
||||
si8_kerker.inp 1 4e-14
|
||||
si8_pulay.inp 1 1e-13
|
||||
si8_broy.inp 1
|
||||
si8_pulay_md.inp 1
|
||||
si8_pulay_skip.inp 1
|
||||
si8_pulay_skip.inp 1 2e-14
|
||||
# cholesky methods
|
||||
si8_pulay_reduce.inp 1 1e-13
|
||||
si8_pulay_restore.inp 1 1e-13
|
||||
|
|
|
|||
|
|
@ -3,6 +3,6 @@ si8_noort_broy_wc_jacobi_ene2.inp 23 6e-10
|
|||
si8_noort_broy_wc_jacobi_ene1.inp 23 3e-07
|
||||
si8_noort_broy_wc_direct_ene.inp 23 1E-9
|
||||
#
|
||||
si8_lsd_broy_stm.inp 1 1e-13
|
||||
si8_lsd_broy_stm.inp 1 2e-13
|
||||
si8_lsd_broy_wc_ene.inp 23 4e-10
|
||||
si8_lsd_broy_wc.inp 23 2e-09
|
||||
|
|
|
|||
|
|
@ -3,6 +3,6 @@ si8_lsd_broy_wc_list.inp 23 2e-10
|
|||
si8_lsd_broy_wc_list_rst.inp 23 2e-10
|
||||
si8_lsd_broy_fm0.2.inp 48
|
||||
#
|
||||
c8_kerker.inp 1 5e-14
|
||||
c8_pmix.inp 1
|
||||
c8_pmix_gapw.inp 1
|
||||
c8_kerker.inp 1 1e-13
|
||||
c8_pmix.inp 1 2e-13
|
||||
c8_pmix_gapw.inp 1 5e-14
|
||||
|
|
|
|||
|
|
@ -1,10 +1,10 @@
|
|||
c8_kerker_gapw.inp 1 5e-14
|
||||
#
|
||||
c8_broy.inp 1
|
||||
c8_broy.inp 1 1e-13
|
||||
c8_broy_gop.inp 1 9e-07
|
||||
c8_broy_gapw.inp 1
|
||||
c8_broy_gapw.inp 1 4e-14
|
||||
c8_broy_gapw_gop.inp 1 1E-6
|
||||
# NLCC corrected pseudos with forces
|
||||
Ne_nlcc_md.inp 1
|
||||
Ne_nlcc_md.inp 1 5e-14
|
||||
# diagonalization library
|
||||
c8_broy_elpa.inp 1
|
||||
c8_broy_elpa.inp 1 1e-13
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
# Krylov space refiniment
|
||||
si8_pmix_otdiag.inp 1 2e-14
|
||||
si8_pmix_otdiag.inp 1 7e-14
|
||||
si8_broy_kry.inp 1 2e-10
|
||||
si8_broy_kry_r.inp 1 3e-11
|
||||
#metadyn with min displacement
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
# bugs in berry phase dipole
|
||||
bug_ai_moments.inp 39
|
||||
#
|
||||
si8_broy_stm.inp 1 1e-13
|
||||
si8_broy_stm.inp 1 2e-13
|
||||
si8_broy_wc.inp 23 8e-07
|
||||
si8_broy_wc_crazy.inp 23 1e-06
|
||||
si8_broy_wc_crazy_ene.inp 23 1E-12
|
||||
|
|
@ -9,9 +9,9 @@ si8_broy_wc_crazy_ene.inp 23 1E-12
|
|||
si8_broy_dav_t300.inp 1 2e-12
|
||||
si8_broy_dav_t300_r.inp 1 7e-14
|
||||
si8_broy_dav_t5000_r.inp 1 2e-10
|
||||
si8_broy_dav_t300_lsd.inp 1 4e-14
|
||||
si8_broy_dav_t300_lsd.inp 1 1e-13
|
||||
si8_broy_std_md.inp 1 3e-14
|
||||
si8_broy_dav_md.inp 1 1E-13
|
||||
si8_broy_davsparse_md.inp 1 5e-14
|
||||
#
|
||||
si8_broy_ch.inp 1
|
||||
si8_broy_ch.inp 1 3e-14
|
||||
|
|
|
|||
|
|
@ -1,12 +1,12 @@
|
|||
# runs are executed in the same order as in this file
|
||||
# the second field tells which test should be run in order to compare with the last available output
|
||||
# see regtest/TEST_FILES
|
||||
H2O-trunc-2.inp 1
|
||||
H2O-trunc-auto.inp 1
|
||||
H2O-trunc-2.inp 1 3e-14
|
||||
H2O-trunc-auto.inp 1 3e-14
|
||||
H2O-coul-0.inp 1
|
||||
H2O-trunc-auto-md.inp 2
|
||||
CH3-trunc-auto.inp 1
|
||||
CH3-trunc-auto.inp 1 3e-14
|
||||
CH3-trunc-1.inp 1 9e-14
|
||||
CH3-trunc-auto-md.inp 2
|
||||
CH3-coul-0.inp 1 9e-14
|
||||
h2o-respa.inp 1
|
||||
h2o-respa.inp 1 3e-14
|
||||
|
|
|
|||
|
|
@ -3,5 +3,5 @@
|
|||
# see regtest/TEST_FILES
|
||||
ch3-admm.inp 31
|
||||
ch3.inp 31
|
||||
ch4-admm.inp 31
|
||||
ch4-admm.inp 31 6e-09
|
||||
h2o.inp 31
|
||||
|
|
|
|||
|
|
@ -1,9 +1,9 @@
|
|||
# runs are executed in the same order as in this file
|
||||
# the second field tells which test should be run in order to compare with the last available output
|
||||
# see regtest/TEST_FILES
|
||||
CH3-HSE06.inp 1 3e-14
|
||||
CH3-PBE0.inp 1 6e-14
|
||||
CH3-PBE0_TC.inp 1 3e-14
|
||||
CH3-HSE06.inp 1 3e-13
|
||||
CH3-PBE0.inp 1 1e-13
|
||||
CH3-PBE0_TC.inp 1 6e-14
|
||||
CH4-HSE06.inp 1 2e-13
|
||||
CH4-PBE0.inp 1 2e-13
|
||||
CH4-PBE0_TC.inp 1 2e-13
|
||||
|
|
|
|||
|
|
@ -10,12 +10,12 @@ H2O_pw.inp 22
|
|||
4H2O-disk.inp 1 2e-13
|
||||
4H2O-mix-disk-ram.inp 1 2e-13
|
||||
4H2O-mix-disk-ram-on-the-fly.inp 1 2e-13
|
||||
H2O-geminal-1.inp 1
|
||||
He-ri.inp 1
|
||||
H2O-geminal-1.inp 1 2e-13
|
||||
He-ri.inp 1 1e-13
|
||||
H2O-hfx-emd.inp 2
|
||||
H2O-hfx-emd-restart.inp 2 1E-11
|
||||
He-gemopt.inp 1
|
||||
H2O-hfx-atprop.inp 1
|
||||
He-gemopt.inp 1 3e-13
|
||||
H2O-hfx-atprop.inp 1 8e-14
|
||||
H2O-hfx-ls-emd.inp 2
|
||||
H2O-hfx-ls-rtp.inp 1
|
||||
H2O-hfx-ls-rtp-bch.inp 1
|
||||
|
|
|
|||
|
|
@ -1,13 +1,13 @@
|
|||
# runs are executed in the same order as in this file
|
||||
# the second field tells which test should be run in order to compare with the last available output
|
||||
# see regtest/TEST_FILES
|
||||
CH_BeckeRoussel_R_0.0.inp 1
|
||||
CH_BeckeRoussel_R_0.0.inp 1 2e-14
|
||||
CH_BeckeRoussel_R_1.0.inp 1 1E-13
|
||||
H2O_BeckeRoussel_R_0.0.inp 1
|
||||
H2O_BeckeRoussel_R_1.0.inp 1
|
||||
H2O_LDA_HOLE_T_C_LR_1.0.inp 1
|
||||
CH_LDA_HOLE_T_C_LR_1.0.inp 1 1E-11
|
||||
H2O_LDA_HOLE_T_C_LR_1.0.inp 1 3e-14
|
||||
CH_LDA_HOLE_T_C_LR_1.0.inp 1 7e-11
|
||||
H2O_PBE_HOLE_T_C_LR_1.0.inp 1
|
||||
CH_PBE_HOLE_T_C_LR_1.0.inp 1 1E-12
|
||||
CH_GV09_1.0.inp 1 3e-11
|
||||
H2O_GV09_1.0.inp 1
|
||||
CH_PBE_HOLE_T_C_LR_1.0.inp 1 3e-11
|
||||
CH_GV09_1.0.inp 1 7e-10
|
||||
H2O_GV09_1.0.inp 1 5e-14
|
||||
|
|
|
|||
|
|
@ -4,4 +4,4 @@
|
|||
H2O-hybrid-bhandh.inp 1
|
||||
H2O-hybrid-bhandhlyp.inp 1
|
||||
H2O-hybrid-pbe0.inp 1
|
||||
H2O-hybrid-b3lyp.inp 1
|
||||
H2O-hybrid-b3lyp.inp 1 4e-14
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
H2O-hybrid-b3lyp-g03.inp 1
|
||||
H2O-hybrid-b3lyp-g03.inp 1 3e-14
|
||||
CH3-hybrid-b3lyp-lsd-g03.inp 1 1e-13
|
||||
CH3-hybrid-handh-lsd.inp 1 1e-13
|
||||
CH3-hybrid-handhlyp-lsd.inp 1 1e-13
|
||||
CH3-hybrid-pbe0-lsd.inp 1 1e-13
|
||||
NE-hybrid-HSE03-lda.inp 1
|
||||
NE-hybrid-HSE06-lda.inp 1
|
||||
NE-hybrid-HSE03-lda.inp 1 2e-14
|
||||
NE-hybrid-HSE06-lda.inp 1 4e-14
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
CH3-hybrid-HSE06-lsd.inp 1 1e-13
|
||||
H2O-hybrid-b3lyp_shortcut.inp 1
|
||||
H2O-hybrid-b3lyp_shortcut.inp 1 4e-14
|
||||
H2O-hybrid-pbe0_shortcut.inp 1
|
||||
Li-hybrid-rcam-b3lyp.inp 1 3e-08
|
||||
Ne-hybrid-rcam-b3lyp.inp 1 1e-11
|
||||
Li-hybrid-MCY3.inp 1 4e-14
|
||||
Li-hybrid-MCY3.inp 1 1e-13
|
||||
Ne-hybrid-MCY3.inp 1 5e-13
|
||||
|
|
|
|||
|
|
@ -1,9 +1,9 @@
|
|||
H2_PW_HFX.inp 22
|
||||
CH4-PBE0_TC.inp 1 8e-14
|
||||
CH3-PBE0_TC.inp 1
|
||||
CH3-PBE0_TC_LRC.inp 1
|
||||
CH3-PBE0_TC.inp 1 6e-14
|
||||
CH3-PBE0_TC_LRC.inp 1 2e-14
|
||||
CH4-PBE0_TC_LRC.inp 1 7e-14
|
||||
farming-1.inp 0
|
||||
Ne_hybrid-rcam-b3lyp_tc.inp 1 7e-14
|
||||
Ne-periodic-shortrange.inp 1
|
||||
wB97X-V.inp 1
|
||||
wB97X-V.inp 1 3e-13
|
||||
|
|
|
|||
|
|
@ -4,9 +4,9 @@
|
|||
H2_MD.inp 11 7e-07
|
||||
H2_MD-2.inp 11 7e-07
|
||||
H2_MD-3.inp 11 7e-07
|
||||
H2-libxc.inp 11
|
||||
H2-libxc-ot.inp 11
|
||||
H2-libxc-diag.inp 11
|
||||
H2-libxc.inp 11 5e-14
|
||||
H2-libxc-ot.inp 11 4e-14
|
||||
H2-libxc-diag.inp 11 5e-14
|
||||
geo-phase-1.inp 11 5e-07
|
||||
geo-phase-2.inp 0
|
||||
H2_KG-1.inp 11 7e-07
|
||||
|
|
|
|||
|
|
@ -3,12 +3,12 @@
|
|||
# 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
|
||||
H2O-hybrid-b3lyp_libxc_uks.inp 1
|
||||
H2O_pbe_libxc_tddfpt-s.inp 1
|
||||
H2O-hybrid-b3lyp_libxc_uks.inp 1 3e-14
|
||||
H2O_pbe_libxc_tddfpt-s.inp 1 6e-14
|
||||
H2O_lda_libxc_tddfpt-s.inp 1
|
||||
H2O_pbe_libxc_tddfpt-t_uks.inp 1
|
||||
H2O-hybrid-b3lyp_libxc.inp 1
|
||||
H2O-hybrid-b3lyp_libxc.inp 1 3e-14
|
||||
H2O_lda_libxc_tddfpt-t_uks.inp 1
|
||||
H2O-tpssx_libxc.inp 1
|
||||
H2O-tpssx_libxc.inp 1 3e-13
|
||||
diamond_br89_libxc_uks.inp 1 2e-14
|
||||
diamond_br89_libxc.inp 1 2e-14
|
||||
|
|
|
|||
|
|
@ -1 +1 @@
|
|||
O2.inp 1
|
||||
O2.inp 1 6e-14
|
||||
|
|
|
|||
|
|
@ -4,22 +4,22 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
extrap-1.inp 1
|
||||
extrap-2.inp 1
|
||||
extrap-2.inp 1 3e-14
|
||||
extrap-3.inp 1
|
||||
extrap-4.inp 1
|
||||
extrap-4.inp 1 4e-14
|
||||
extrap-5.inp 1
|
||||
extrap-6.inp 1
|
||||
extrap-7.inp 1 2e-14
|
||||
extrap-6.inp 1 3e-14
|
||||
extrap-7.inp 1 4e-14
|
||||
extrap-8.inp 1
|
||||
extrap-9.inp 1
|
||||
extrap-10.inp 1
|
||||
extrap-1-far.inp 1
|
||||
extrap-2-far.inp 1
|
||||
extrap-3-far.inp 1
|
||||
extrap-3-far.inp 1 3e-14
|
||||
extrap-4-far.inp 1 3e-12
|
||||
extrap-5-far.inp 1
|
||||
extrap-6-far.inp 1
|
||||
extrap-5-far.inp 1 3e-14
|
||||
extrap-6-far.inp 1 8e-14
|
||||
extrap-7-far.inp 1
|
||||
extrap-8-far.inp 1
|
||||
extrap-9-far.inp 1
|
||||
extrap-10-far.inp 1
|
||||
extrap-9-far.inp 1 2e-14
|
||||
extrap-10-far.inp 1 3e-14
|
||||
|
|
|
|||
|
|
@ -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
|
||||
langevin_regions-1.inp 1
|
||||
langevin_regions-2.inp 1
|
||||
langevin_regions-3.inp 1
|
||||
langevin_regions-4.inp 1
|
||||
langevin_regions-1.inp 1 4e-14
|
||||
langevin_regions-2.inp 1 4e-14
|
||||
langevin_regions-3.inp 1 4e-14
|
||||
langevin_regions-4.inp 1 3e-14
|
||||
|
|
|
|||
|
|
@ -3,4 +3,4 @@
|
|||
# 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
|
||||
H2O-IP-meta.inp 2
|
||||
H2O-IP-meta.inp 2 1e-11
|
||||
|
|
|
|||
|
|
@ -1,2 +1,2 @@
|
|||
H2O-01.inp 11
|
||||
Li.inp 11
|
||||
H2O-01.inp 11 3e-13
|
||||
Li.inp 11 4e-13
|
||||
|
|
|
|||
|
|
@ -1,2 +1,2 @@
|
|||
Ne2.inp 11
|
||||
H2O-02.inp 11
|
||||
Ne2.inp 11 1e-13
|
||||
H2O-02.inp 11 8e-14
|
||||
|
|
|
|||
|
|
@ -1,2 +1,2 @@
|
|||
H2O-03.inp 11
|
||||
CH3_GPW.inp 11
|
||||
H2O-03.inp 11 3e-13
|
||||
CH3_GPW.inp 11 4e-13
|
||||
|
|
|
|||
|
|
@ -1,2 +1,2 @@
|
|||
H2O_NO_HFX.inp 11
|
||||
H2O_ADMM_MP2.inp 11 1E-12
|
||||
H2O_NO_HFX.inp 11 7e-14
|
||||
H2O_ADMM_MP2.inp 11 2e-12
|
||||
|
|
|
|||
|
|
@ -1,2 +1,2 @@
|
|||
H2O_stress_an.inp 31 1E-5
|
||||
H2_stress_num.inp 31 1E-5
|
||||
H2_stress_num.inp 31 8e-05
|
||||
|
|
|
|||
|
|
@ -1,3 +1,3 @@
|
|||
# test optimize basis
|
||||
H2O-ref.inp 1
|
||||
H2O-ref.inp 1 9e-14
|
||||
opt-1.inp 55
|
||||
|
|
|
|||
|
|
@ -7,40 +7,40 @@ H2O.inp 1
|
|||
#restart
|
||||
H2O-OT-1.inp 1 3e-14
|
||||
#restart
|
||||
H2O-OT-2.inp 1
|
||||
H2O-OT-2.inp 1 7e-14
|
||||
#restart
|
||||
H2O-OT-3.inp 1
|
||||
#restart
|
||||
H2O-OT-4.inp 1
|
||||
H2O-OT-4.inp 1 1e-13
|
||||
# restart, state selective
|
||||
H2O-OT-5.inp 1
|
||||
H2O-OT-5.inp 1 5e-14
|
||||
# LSD
|
||||
H2-1.inp 1
|
||||
H2-2.inp 1
|
||||
H2-3.inp 1
|
||||
H2-1.inp 1 4e-13
|
||||
H2-2.inp 1 8e-13
|
||||
H2-3.inp 1 6e-13
|
||||
# more complete OT testing
|
||||
Ar-14.inp 1
|
||||
Ar-15.inp 1
|
||||
Ar-16.inp 1
|
||||
Ar-17.inp 1
|
||||
Ar-18.inp 1
|
||||
Ar-19.inp 1
|
||||
Ar-20.inp 1
|
||||
Ar-21.inp 1
|
||||
Ar-14.inp 1 4e-13
|
||||
Ar-15.inp 1 3e-13
|
||||
Ar-16.inp 1 4e-13
|
||||
Ar-17.inp 1 4e-13
|
||||
Ar-18.inp 1 4e-13
|
||||
Ar-19.inp 1 4e-13
|
||||
Ar-20.inp 1 4e-13
|
||||
Ar-21.inp 1 3e-13
|
||||
# OT and occuation
|
||||
H2O-7.inp 1
|
||||
H2O-8.inp 1 2e-07
|
||||
H2O-9.inp 1 3e-09
|
||||
H2O-10.inp 1 2e-10
|
||||
# OT ASPC
|
||||
H2O-OT-ASPC-1.inp 1
|
||||
H2O-OT-ASPC-2.inp 1
|
||||
H2O-OT-ASPC-1.inp 1 4e-14
|
||||
H2O-OT-ASPC-2.inp 1 3e-14
|
||||
H2O-OT-ASPC-3.inp 1
|
||||
H2O-OT-ASPC-4.inp 1
|
||||
H2O-OT-ASPC-5.inp 1
|
||||
H2O-OT-ASPC-4.inp 1 3e-14
|
||||
H2O-OT-ASPC-5.inp 1 3e-14
|
||||
H2O-OT-ASPC-6.inp 1
|
||||
# Input driven basis set and potential
|
||||
H2O-bs_input.inp 1
|
||||
H2O-bs_input.inp 1 4e-14
|
||||
# Mode selectiv vibrational analysis and intensities
|
||||
H2O-VIB-MS-INT-1.inp 21
|
||||
H2O-VIB-MS-INT-2.inp 21
|
||||
|
|
@ -48,5 +48,5 @@ vib-mixed.inp 8
|
|||
dip-mixed.inp 11
|
||||
vib-int-mixed.inp 8
|
||||
#broyden
|
||||
H2O-broyden-1.inp 1
|
||||
H2O-broyden-2.inp 1
|
||||
H2O-broyden-1.inp 1 3e-14
|
||||
H2O-broyden-2.inp 1 6e-14
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
# some tests of restricted
|
||||
N3-1.inp 1
|
||||
N3-1.inp 1 1e-13
|
||||
N3-2.inp 1 4e-12
|
||||
# some tests of SIC needs restarting from N3-1 for stability
|
||||
# teo: no need anymore due to the new way of handling the restart
|
||||
|
|
@ -18,13 +18,13 @@ N3-8.inp 1 5e-12
|
|||
N3-9.inp 1 8e-07
|
||||
N3-10.inp 1 1E-12
|
||||
# further sics
|
||||
H2O-sic-ad-1.inp 1
|
||||
H2O-sic-ad-2.inp 1
|
||||
H2O-sic-ad-1.inp 1 6e-14
|
||||
H2O-sic-ad-2.inp 1 4e-14
|
||||
# running H LSD
|
||||
H-1.inp 1
|
||||
H-2.inp 1
|
||||
H-1.inp 1 1e-13
|
||||
H-2.inp 1 8e-14
|
||||
# elec_conf
|
||||
H2O-1.inp 1
|
||||
H2O-1.inp 1 5e-14
|
||||
# outer scf with FULL_ALL
|
||||
H2O.inp 1 3e-13
|
||||
# different parallel distributions
|
||||
|
|
@ -33,19 +33,19 @@ H2O-dist-2.inp 1
|
|||
H2O-dist-3.inp 1
|
||||
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 2e-14
|
||||
C-sic-2.inp 1
|
||||
H2O-dist-8.inp 1 8e-14
|
||||
H2_trip.inp 1 2e-12
|
||||
C-sic-1.inp 1 5e-13
|
||||
C-sic-2.inp 1 1e-13
|
||||
# ot with fractional occupations
|
||||
C_ot.inp 1
|
||||
C_ot.inp 1 1e-13
|
||||
# use of the fermi distribution
|
||||
C_fermi.inp 1
|
||||
Al_fermi.inp 1
|
||||
C_fermi.inp 1 1e-13
|
||||
Al_fermi.inp 1 5e-14
|
||||
# go through planned FFTs, but don't check results, they will depend on the selected plan
|
||||
H2O-plan-2.inp 0
|
||||
H2O-plan-3.inp 0
|
||||
#broyden minimization
|
||||
H2O-broy.inp 1
|
||||
#BASIC_SPATIAL_DISTRIBUTION test
|
||||
H2O-dist-17.inp 1
|
||||
H2O-dist-17.inp 1 8e-14
|
||||
|
|
|
|||
|
|
@ -4,15 +4,15 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
h2o_ot_chol_1.inp 1
|
||||
h2o_ot_chol_diis_1.inp 1
|
||||
h2o_ot_chol_diis_1.inp 1 2e-14
|
||||
h2o_ot_lwdn_1.inp 1
|
||||
h2o_ot_lwdn_diis_1.inp 1
|
||||
h2o_ot_lwdn_diis_1.inp 1 3e-14
|
||||
o2_ot_chol_1.inp 1
|
||||
o2_ot_chol_diis_1.inp 1
|
||||
o2_ot_lwdn_1.inp 1
|
||||
o2_ot_lwdn_1.inp 1 5e-14
|
||||
o2_ot_lwdn_diis_1.inp 1
|
||||
h2o_ot_sparse_kinetic_1.inp 1
|
||||
o2_ot_sparse_kinetic_1.inp 1
|
||||
h2o_ot_sparse_kinetic_1.inp 1 1e-13
|
||||
o2_ot_sparse_kinetic_1.inp 1 5e-14
|
||||
h2o_ot_precond_2.inp 1
|
||||
h2o_ot_precond_3.inp 1
|
||||
h2o_ot_precond_5.inp 1
|
||||
|
|
@ -24,8 +24,8 @@ h2o_ot_precond_11.inp 1
|
|||
h2o_ot_precond_13.inp 1
|
||||
no_ot_precond_2.inp 1
|
||||
no_ot_precond_3.inp 1
|
||||
no_ot_precond_5.inp 1
|
||||
no_ot_precond_6.inp 1
|
||||
no_ot_precond_5.inp 1 3e-14
|
||||
no_ot_precond_6.inp 1 3e-14
|
||||
no_ot_precond_7.inp 1
|
||||
no_ot_precond_8.inp 1
|
||||
no_ot_precond_10.inp 1
|
||||
|
|
|
|||
|
|
@ -3,14 +3,14 @@
|
|||
# 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
|
||||
h2o_ot_lwdn_on_the_fly_l1.inp 1
|
||||
h2o_ot_poly_on_the_fly_l1.inp 1
|
||||
o2_ot_lwdn_on_the_fly_l1.inp 1
|
||||
o2_ot_poly_on_the_fly_l1.inp 1
|
||||
h2o_ot_lwdn_on_the_fly_l1.inp 1 5e-14
|
||||
h2o_ot_poly_on_the_fly_l1.inp 1 6e-14
|
||||
o2_ot_lwdn_on_the_fly_l1.inp 1 2e-13
|
||||
o2_ot_poly_on_the_fly_l1.inp 1 2e-13
|
||||
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_refine_4.inp 1 2e-14
|
||||
o2_ot_refine_3.inp 1 5e-13
|
||||
o2_ot_refine_4.inp 1 4e-14
|
||||
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
|
||||
|
|
|
|||
|
|
@ -3,12 +3,12 @@
|
|||
# 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
|
||||
h2o_ot_refine_1.inp 1
|
||||
h2o_ot_refine_2.inp 1
|
||||
h2o_ot_refine_diis_1.inp 1
|
||||
h2o_ot_refine_1.inp 1 2e-14
|
||||
h2o_ot_refine_2.inp 1 2e-13
|
||||
h2o_ot_refine_diis_1.inp 1 7e-14
|
||||
h2o_ot_refine_diis_2.inp 1
|
||||
o2_ot_refine_1.inp 1
|
||||
o2_ot_refine_2.inp 1
|
||||
o2_ot_refine_diis_1.inp 1
|
||||
o2_ot_refine_diis_2.inp 1
|
||||
o2_ot_refine_1.inp 1 1e-13
|
||||
o2_ot_refine_2.inp 1 1e-13
|
||||
o2_ot_refine_diis_1.inp 1 8e-14
|
||||
o2_ot_refine_diis_2.inp 1 5e-14
|
||||
ethylene_l1_loc.inp 13
|
||||
|
|
|
|||
|
|
@ -5,32 +5,32 @@
|
|||
# for details see cp2k/tools/do_regtest
|
||||
# test mulliken constraints
|
||||
C2H4-init.inp 1
|
||||
C2H4.inp 1
|
||||
C2H4.inp 1 3e-14
|
||||
# test ddapc constraints
|
||||
He2_ddapc_constraint.inp 1 1E-13
|
||||
He2_ddapc_constraint-2.inp 1 2e-08
|
||||
He2_ddapc_constraint-3.inp 1 8e-11
|
||||
He2_ddapc_constraint.inp 1 5e-13
|
||||
He2_ddapc_constraint-2.inp 1 4e-07
|
||||
He2_ddapc_constraint-3.inp 1 3e-10
|
||||
# outer scf loop none
|
||||
He2_none.inp 1
|
||||
He2_none_full_all.inp 1
|
||||
He2_none.inp 1 3e-13
|
||||
He2_none_full_all.inp 1 1e-13
|
||||
He2_none_full_single.inp 1 1E-13
|
||||
He2_none_full_inverse.inp 1 2e-11
|
||||
He2_none_full_inverse.inp 1 3e-10
|
||||
He2_lumos.inp 0
|
||||
# check that ot / geo / mo / pdos can be used together
|
||||
H2O-geo-ot-evals.inp 1 4e-14
|
||||
H2O-geo-ot-mols.inp 1
|
||||
H2O-geo-ot-pdos.inp 1
|
||||
H2O-geo-pdos.inp 1
|
||||
H2O-geo-pdos_comp.inp 1
|
||||
H2O-geo-ot-pdos-lumo-comp.inp 1
|
||||
H2O-geo-pdos_comp_list.inp 1
|
||||
H2O-geo-ot-evals.inp 1 3e-13
|
||||
H2O-geo-ot-mols.inp 1 1e-13
|
||||
H2O-geo-ot-pdos.inp 1 2e-13
|
||||
H2O-geo-pdos.inp 1 2e-14
|
||||
H2O-geo-pdos_comp.inp 1 3e-14
|
||||
H2O-geo-ot-pdos-lumo-comp.inp 1 3e-13
|
||||
H2O-geo-pdos_comp_list.inp 1 3e-14
|
||||
# sic ddapc decoupled
|
||||
sic_ddapc_rt.inp 1 1E-11
|
||||
# introduce coeff
|
||||
He2_ddapc_constraint-4.inp 1 1E-13
|
||||
He2_ddapc_constraint-4.inp 1 1e-12
|
||||
#test constraint on becke wight population
|
||||
H2-BECKE-MD.inp 1 3e-04
|
||||
H2-diffBECKE-ET_coupling.inp 1
|
||||
H2-diffBECKE-ET_coupling.inp 1 1e-13
|
||||
# just energy with sic
|
||||
sic_energy.inp 1
|
||||
# elf
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
# test mulliken constraints
|
||||
H2O-field-gopt.inp 1 1E-12
|
||||
H2O-field-gopt-lsd.inp 1 1E-13
|
||||
H2O-field.inp 1
|
||||
H2O-field-lsd.inp 1
|
||||
H2O-field-gopt.inp 1 3e-11
|
||||
H2O-field-gopt-lsd.inp 1 3e-12
|
||||
H2O-field.inp 1 2e-13
|
||||
H2O-field-lsd.inp 1 4e-14
|
||||
|
|
|
|||
|
|
@ -1,18 +1,18 @@
|
|||
H2O-rks-diag.inp 24 1E-11
|
||||
H2O-rks-otcg.inp 24 5e-09
|
||||
H2O-rks-otcg.inp 24 1e-07
|
||||
H2O-uks-diag.inp 24 3e-12
|
||||
H2O-uks-otcg.inp 24 2e-09
|
||||
H2O-uks-otcg.inp 24 1e-07
|
||||
H2O-rks-diag-mulliken.inp 24 2e-12
|
||||
H2O-rks-otcg-mulliken.inp 24 3e-09
|
||||
H2O-rks-otcg-mulliken.inp 24 3e-08
|
||||
H2O-uks-diag-mulliken.inp 24 5e-13
|
||||
H2O-uks-otcg-mulliken.inp 24 2e-10
|
||||
H2O-uks-otcg-mulliken.inp 24 2e-09
|
||||
H2O-rks-diag-lowdin.inp 24 1E-12
|
||||
H2O-rks-otcg-lowdin.inp 24
|
||||
H2O-uks-diag-lowdin.inp 24
|
||||
H2O-uks-otcg-lowdin.inp 24 2e-10
|
||||
H2O-uks-otcg-lowdin.inp 24 4e-09
|
||||
# U ramping
|
||||
H2O-rks-u_ramping.inp 24 2e-07
|
||||
H2O-uks-u_ramping.inp 24 7e-09
|
||||
H2O-rks-u_ramping.inp 24 1e-06
|
||||
H2O-uks-u_ramping.inp 24 7e-08
|
||||
# U ramping with reset
|
||||
H2O-rks-u_ramping_reset.inp 24 2e-07
|
||||
H2O-uks-u_ramping_reset.inp 24 7e-09
|
||||
H2O-rks-u_ramping_reset.inp 24 1e-06
|
||||
H2O-uks-u_ramping_reset.inp 24 1e-07
|
||||
|
|
|
|||
|
|
@ -1,2 +1,2 @@
|
|||
RI_laplace_MP2_H2O.inp 11
|
||||
RI_laplace_MP2_CH3.inp 11
|
||||
RI_laplace_MP2_H2O.inp 11 8e-14
|
||||
RI_laplace_MP2_CH3.inp 11 4e-14
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
RI_MP2_H2O.inp 11
|
||||
RI_MP2_CH3.inp 11
|
||||
RI_MP2_H2O.inp 11 8e-14
|
||||
RI_MP2_CH3.inp 11 4e-14
|
||||
opt_basis_H2O.inp 57 9e-06
|
||||
opt_basis_O.inp 57 9e-06
|
||||
|
|
|
|||
|
|
@ -4,8 +4,8 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
# test mulliken constraints
|
||||
H2plus-rtp.inp 1
|
||||
H2plus-rtp-1.inp 1
|
||||
H2plus-rtp.inp 1 4e-10
|
||||
H2plus-rtp-1.inp 1 4e-10
|
||||
H2-rtp.inp 1
|
||||
H2-emd.inp 2
|
||||
H2plus-emd-1.inp 2
|
||||
|
|
@ -39,5 +39,5 @@ H2O-ls-rtp-bch.inp 1
|
|||
H2O-ls-rtp.inp 1
|
||||
H2O-ls-emd-scf-restart.inp 1
|
||||
H2O-ls-emd-mcweeny.inp 1
|
||||
emd-KG.inp 1 1e-11
|
||||
emd-KG.inp 1 2e-10
|
||||
H2O_rtp_dbcsr_gemm.inp 2
|
||||
|
|
|
|||
|
|
@ -13,6 +13,6 @@
|
|||
1Ne_PBE0.inp 35
|
||||
1Ne_PBEsol0.inp 35
|
||||
1H2_PBE.inp 1
|
||||
3H2_PBE.inp 1
|
||||
1H2_PBEsol.inp 1
|
||||
3H2_PBEsol.inp 1 3e-14
|
||||
3H2_PBE.inp 1 8e-13
|
||||
1H2_PBEsol.inp 1 2e-13
|
||||
3H2_PBEsol.inp 1 8e-14
|
||||
|
|
|
|||
|
|
@ -5,4 +5,4 @@
|
|||
# 6 looks for the final energy of the MC simulation
|
||||
# for details see cp2k/tools/do_regtest
|
||||
#
|
||||
dimer.inp 11 7e-13
|
||||
dimer.inp 11 2e-11
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue