mirror of
https://github.com/cp2k/cp2k.git
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do_regtest: Make reference values mandatory
This commit is contained in:
Ole Schütt
Ole Schütt
parent
a746631c39
commit
a42c4d12de
258 changed files with 10 additions and 23130 deletions
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@ -1,328 +0,0 @@
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#
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Al.inp
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# bug fix B97
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K.inp
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Pu.inp
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# corect B97 call
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K.inp
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Pu.inp
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# DKH(0) and DKH(1)
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La.inp
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Cm.inp
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# new defaults and some bug fixes
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Ac.inp 35
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Ag.inp 35
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Al.inp 35
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Am.inp 35
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Ar.inp 35
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As.inp 35
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At.inp 35
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Au.inp 35
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Ba.inp 35
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Be.inp 35
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Bi.inp 35
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B.inp 35
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Bk.inp 35
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Br.inp 35
|
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Ca.inp 35
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Cd.inp 35
|
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Ce.inp 35
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Cf.inp 35
|
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C.inp 35
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Cl.inp 35
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Cm.inp 35
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Co.inp 35
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Cr.inp 35
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Cs.inp 35
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Cu.inp 35
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Dy.inp 35
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Er.inp 35
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Es.inp 35
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Eu.inp 35
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Fe.inp 35
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F.inp 35
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Fm.inp 35
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Fr.inp 35
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Ga.inp 35
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Gd.inp 35
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Ge.inp 35
|
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He.inp 35
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Hf.inp 35
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Hg.inp 35
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H.inp 35
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Ho.inp 35
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I.inp 35
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In.inp 35
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Ir.inp 35
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K.inp 35
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Kr.inp 35
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La.inp 35
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Li.inp 35
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Lr.inp 35
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Lu.inp 35
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Md.inp 35
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Mg.inp 35
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Mn.inp 35
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Mo.inp 35
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Na.inp 35
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Nb.inp 35
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Nd.inp 35
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Ne.inp 35
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Ni.inp 35
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N.inp 35
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No.inp 35
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Np.inp 35
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O.inp 35
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Os.inp 35
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Pa.inp 35
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Pb.inp 35
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Pd.inp 35
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P.inp 35
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Pm.inp 35
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Po.inp 35
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Pr.inp 35
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Pt.inp 35
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Pu.inp 35
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Ra.inp 35
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Rb.inp 35
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Re.inp 35
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Rh.inp 35
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Rn.inp 35
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Ru.inp 35
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Sb.inp 35
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Sc.inp 35
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Se.inp 35
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Si.inp 35
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S.inp 35
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Sm.inp 35
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Sn.inp 35
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Sr.inp 35
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Ta.inp 35
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Tb.inp 35
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Tc.inp 35
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Te.inp 35
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Th.inp 35
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Ti.inp 35
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Tl.inp 35
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Tm.inp 35
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U.inp 35
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V.inp 35
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W.inp 35
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Xe.inp 35
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Yb.inp 35
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Y.inp 35
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Zn.inp 35
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Zr.inp 35
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# bug fix numeric exchange
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Mo.inp 35
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Ga.inp 35
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# new default eps_eigenvalue
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Ac.inp 35
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Ag.inp 35
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Al.inp 35
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Am.inp 35
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Ar.inp 35
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As.inp 35
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At.inp 35
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Au.inp 35
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Ba.inp 35
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Be.inp 35
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Bi.inp 35
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B.inp 35
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Bk.inp 35
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Br.inp 35
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Ca.inp 35
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Cd.inp 35
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Ce.inp 35
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Cf.inp 35
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C.inp 35
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Cl.inp 35
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Cm.inp 35
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Co.inp 35
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Cr.inp 35
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Cs.inp 35
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Cu.inp 35
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Dy.inp 35
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Er.inp 35
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Es.inp 35
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Eu.inp 35
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Fe.inp 35
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F.inp 35
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Fm.inp 35
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Fr.inp 35
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Ga.inp 35
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Gd.inp 35
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Ge.inp 35
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He.inp 35
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Hf.inp 35
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Hg.inp 35
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H.inp 35
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Ho.inp 35
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I.inp 35
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In.inp 35
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Ir.inp 35
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K.inp 35
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Kr.inp 35
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La.inp 35
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Li.inp 35
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Lr.inp 35
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Lu.inp 35
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Md.inp 35
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Mg.inp 35
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Mn.inp 35
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Mo.inp 35
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Na.inp 35
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Nb.inp 35
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Nd.inp 35
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Ne.inp 35
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Ni.inp 35
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N.inp 35
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No.inp 35
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Np.inp 35
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O.inp 35
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Os.inp 35
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Pa.inp 35
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Pb.inp 35
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Pd.inp 35
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P.inp 35
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Pm.inp 35
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Po.inp 35
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Pr.inp 35
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Pt.inp 35
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Pu.inp 35
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Ra.inp 35
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Rb.inp 35
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Re.inp 35
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Rh.inp 35
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Rn.inp 35
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Ru.inp 35
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Sb.inp 35
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Sc.inp 35
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Se.inp 35
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Si.inp 35
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S.inp 35
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Sm.inp 35
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Sn.inp 35
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Sr.inp 35
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Ta.inp 35
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Tb.inp 35
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Tc.inp 35
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Te.inp 35
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Th.inp 35
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Ti.inp 35
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Tl.inp 35
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Tm.inp 35
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U.inp 35
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V.inp 35
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W.inp 35
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Xe.inp 35
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Yb.inp 35
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Y.inp 35
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Zn.inp 35
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Zr.inp 35
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# Numerics differences due to different distribution
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Er.inp
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# New diagonalization routine
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Ac.inp
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Ag.inp
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Al.inp
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Am.inp
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Ar.inp
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As.inp
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At.inp
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Au.inp
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Ba.inp
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Be.inp
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Bi.inp
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B.inp
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Bk.inp
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Br.inp
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Ca.inp
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Cd.inp
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Ce.inp
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Cf.inp
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C.inp
|
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Cl.inp
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Cm.inp
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Co.inp
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Cr.inp
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Cs.inp
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Cu.inp
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Dy.inp
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Er.inp
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Es.inp
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Eu.inp
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Fe.inp
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F.inp
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Fm.inp
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Fr.inp
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Ga.inp
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Gd.inp
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Ge.inp
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He.inp
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Hf.inp
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Hg.inp
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H.inp
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Ho.inp
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I.inp
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In.inp
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Ir.inp
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K.inp
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Kr.inp
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La.inp
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Li.inp
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Lr.inp
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Lu.inp
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Md.inp
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Mg.inp
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Mn.inp
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Mo.inp
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Na.inp
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Nb.inp
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Nd.inp
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Ne.inp
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Ni.inp
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N.inp
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No.inp
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Np.inp
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O.inp
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Os.inp
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Pa.inp
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Pb.inp
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Pd.inp
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P.inp
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Pm.inp
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Po.inp
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Pr.inp
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Pt.inp
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Pu.inp
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Ra.inp
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Rb.inp
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Re.inp
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Rh.inp
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Rn.inp
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Ru.inp
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Sb.inp
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Sc.inp
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Se.inp
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Si.inp
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S.inp
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Sm.inp
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Sn.inp
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Sr.inp
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Ta.inp
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Tb.inp
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Tc.inp
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Te.inp
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Th.inp
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Ti.inp
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Tl.inp
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Tm.inp
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U.inp
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V.inp
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W.inp
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Xe.inp
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Yb.inp
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Y.inp
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Zn.inp
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Zr.inp
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@ -1,64 +0,0 @@
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H.inp 35
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He_1.inp 35
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He_2.inp 35
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He_3.inp 35
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He_4.inp 35
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He_5.inp 35
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F_1.inp 35
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F_2.inp 35
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F_3.inp 35
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F_4.inp 35
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F_5.inp 35
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U.inp 35
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# reset after bug fix
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H.inp 35
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He_1.inp 35
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He_2.inp 35
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He_3.inp 35
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He_4.inp 35
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He_5.inp 35
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F_1.inp 35
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F_2.inp 35
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F_3.inp 35
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F_4.inp 35
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F_5.inp 35
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U.inp 35
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# New default eps_eigenvalue
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H.inp 35
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U.inp 35
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# new diagonalization routine
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H.inp
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He_1.inp
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He_2.inp
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He_3.inp
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He_4.inp
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He_5.inp
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F_1.inp
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F_2.inp
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F_3.inp
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F_4.inp
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F_5.inp
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U.inp
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Ru.inp
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Ru_basis.inp
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atom_1.inp
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atom_2.inp
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atom_3.inp
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atom_4.inp
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atom_5.inp
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atom_c1.inp
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atom_c2.inp
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atom_c3.inp
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atom_c4.inp
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atom_c5.inp
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slater_0.inp
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slater_1.inp
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slater_2.inp
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slater_3.inp
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slater_4.inp
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slater_5.inp
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slater_6.inp
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slater_7.inp
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slater_8.inp
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slater_9.inp
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Hg.inp
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|
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@ -1,8 +0,0 @@
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#
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O_KG.inp
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# new diagonalization routine
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C-HF-q4.inp
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H-B3LYP-q1.inp
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O-B97-q6.inp
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O-PBE0-q6.inp
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O_KG.inp
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@ -1,102 +0,0 @@
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#
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# add files to be reset here
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#
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h2o-32_3.inp
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#
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ch2o-1.inp
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ch2o-2.inp
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ch2o-3.inp
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h2-1.inp
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h2-2.inp
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h2-3.inp
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h2-4.inp
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h2o-32_1.inp
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h2o-32_2.inp
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h2o-32_3.inp
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h2o-32_4.inp
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MoS.inp
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n2.inp
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s2.inp
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#
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MoS.inp
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# reduce test size
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h2o-32_1.inp
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h2o-32_2.inp
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h2o-32_3.inp
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h2o-32_4.inp
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#new tests
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ch2o-r.inp
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#reset for RESTART file option
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ch2o-1.inp
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ch2o-2.inp
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ch2o-3.inp
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ch2o-r.inp
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#
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n2.inp
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#
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n2.inp
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#
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h2o-32_1.inp
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#
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h2o-32_2.inp
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#
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h2o-32_3.inp
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#
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h2o-32_4.inp
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# Merging behavior of all optimizer. one more step of energy evaluation after convergence.
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n2.inp
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# CODATA 2006
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ch2o-1.inp
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ch2o-3.inp
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ch2o-r.inp
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h2-1.inp
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h2-2.inp
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h2-3.inp
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h2-4.inp
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h2o-32_1.inp
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h2o-32_2.inp
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h2o-32_3.inp
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h2o-32_4.inp
|
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MoS.inp
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# ASPC reset
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n2.inp
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# bug fix DOF for linear molecules
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h2-4.inp
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#
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n2.inp
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# Update of atomic weights
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h2-4.inp
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h2o-32_1.inp
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h2o-32_2.inp
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h2o-32_3.inp
|
||||
h2o-32_4.inp
|
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# Bug fix self term of dispersion energy
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ch2o-3.inp
|
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ch2o-r.inp
|
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MoS.inp
|
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# direct regtest of differences between numerical and analytical stress tensor
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h2o-32_4.inp
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# improved BFGS and CELL_OPT, new defaults
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ch2o-2.inp
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# improved BFGS and CELL_OPT, new defaults
|
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ch2o-3.inp
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# improved BFGS and CELL_OPT, new defaults
|
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ch2o-r.inp
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# improved BFGS and CELL_OPT, new defaults
|
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n2.inp
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# improved BFGS and CELL_OPT, new defaults
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s2.inp
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# stabilize BFGS with model Hessian
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ch2o-2.inp
|
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# stabilize BFGS with model Hessian
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ch2o-3.inp
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# stabilize BFGS with model Hessian
|
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ch2o-r.inp
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# stabilize BFGS with model Hessian
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n2.inp
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# BFGS fix atoms parallel bug fix + tiny improvement
|
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ch2o-2.inp
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# BFGS fix atoms parallel bug fix + tiny improvement
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ch2o-3.inp
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# BFGS fix atoms parallel bug fix + tiny improvement
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ch2o-r.inp
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@ -1,293 +0,0 @@
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#
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# add files to be reset here
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#
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h2o-1.inp
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h2o-4.inp
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h2o-5.inp
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#
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ch2o-1.inp
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ch2o-2.inp
|
||||
ch2o-3.inp
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||||
ch2o-4.inp
|
||||
ch2o-5.inp
|
||||
ch2o.inp
|
||||
co.inp
|
||||
h2o-1.inp
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||||
h2o-2.inp
|
||||
h2o-3.inp
|
||||
h2o-4.inp
|
||||
h2o.inp
|
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# reduce test size
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h2o-2.inp
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h2o-3.inp
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h2o-4.inp
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# reduce test size
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h2o-1.inp
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#
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ch2o-5.inp
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#
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h2o-3.inp
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# new tests
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ch2o-r.inp
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ch2o-p.inp
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#
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ch2o.inp
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# new tests
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||||
ch2o-ot1.inp
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||||
ch2o-ot2.inp
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||||
ch2o-ot3.inp
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||||
ch2o-ot4.inp
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||||
ch2o-ot5.inp
|
||||
ch2o-ot6.inp
|
||||
#new
|
||||
h2o-5.inp
|
||||
# use new default alpha for ewald sums
|
||||
h2o-1.inp
|
||||
h2o-2.inp
|
||||
h2o-3.inp
|
||||
h2o-4.inp
|
||||
h2o.inp
|
||||
h2o-5.inp
|
||||
ch2o-2.inp
|
||||
ch2o-3.inp
|
||||
#
|
||||
ch2o-1.inp
|
||||
#
|
||||
ch2o-3.inp
|
||||
#
|
||||
ch2o-5.inp
|
||||
#
|
||||
ch2o-r.inp
|
||||
#
|
||||
h2o-1.inp
|
||||
#
|
||||
h2o-2.inp
|
||||
#
|
||||
h2o-3.inp
|
||||
#
|
||||
h2o-4.inp
|
||||
#
|
||||
h2o-5.inp
|
||||
#
|
||||
ch2o-1.inp
|
||||
#
|
||||
ch2o-3.inp
|
||||
#
|
||||
ch2o-5.inp
|
||||
#
|
||||
ch2o-r.inp
|
||||
#
|
||||
h2o-1.inp
|
||||
#
|
||||
h2o-2.inp
|
||||
#
|
||||
h2o-3.inp
|
||||
#
|
||||
h2o-4.inp
|
||||
#
|
||||
h2o-5.inp
|
||||
#
|
||||
h2o-1.inp
|
||||
#
|
||||
h2o-2.inp
|
||||
#
|
||||
h2o-3.inp
|
||||
#
|
||||
h2o-4.inp
|
||||
#
|
||||
h2o-5.inp
|
||||
# Merging behavior of all optimizer. one more step of energy evaluation after convergence.
|
||||
ch2o-5.inp
|
||||
# CODATA 2006
|
||||
ch2o-2.inp
|
||||
ch2o-3.inp
|
||||
ch2o-4.inp
|
||||
ch2o-5.inp
|
||||
ch2o.inp
|
||||
ch2o-ot1.inp
|
||||
ch2o-ot2.inp
|
||||
ch2o-ot3.inp
|
||||
ch2o-ot4.inp
|
||||
ch2o-ot5.inp
|
||||
ch2o-ot6.inp
|
||||
ch2o-p.inp
|
||||
ch2o-r.inp
|
||||
co.inp
|
||||
h2o-1.inp
|
||||
h2o-2.inp
|
||||
h2o-3.inp
|
||||
h2o-4.inp
|
||||
h2o-5.inp
|
||||
h2o.inp
|
||||
test-lsd.inp
|
||||
#
|
||||
ch2o-ot4.inp
|
||||
# constant rootpi corrected
|
||||
h2o-1.inp
|
||||
h2o-2.inp
|
||||
h2o-3.inp
|
||||
h2o-4.inp
|
||||
h2o-5.inp
|
||||
# ASPC reset
|
||||
ch2o-1.inp
|
||||
# ASPC reset
|
||||
ch2o-3.inp
|
||||
# ASPC reset
|
||||
ch2o-5.inp
|
||||
# ASPC reset
|
||||
h2o_hb_corr.inp
|
||||
#syevd
|
||||
co.inp
|
||||
# dispersion bug
|
||||
h2o.inp
|
||||
h2o_hb_corr.inp
|
||||
#
|
||||
ch2o-ot1.inp
|
||||
ch2o-ot2.inp
|
||||
ch2o-ot3.inp
|
||||
ch2o-ot4.inp
|
||||
ch2o-ot5.inp
|
||||
# Numerics changes due to different distributions
|
||||
ch2o-ot1.inp
|
||||
# Numerics changes due to different distributions
|
||||
ch2o-ot2.inp
|
||||
# Numerics changes due to different distributions
|
||||
ch2o-ot3.inp
|
||||
# Numerics changes due to different distributions
|
||||
ch2o-ot4.inp
|
||||
# turned on dbcsr_multiply_fm_fm_t
|
||||
ch2o-5.inp
|
||||
# turned on dbcsr_multiply_fm_fm_t
|
||||
h2o-3.inp
|
||||
# more to reset
|
||||
ch2o-4.inp
|
||||
test-lsd.inp
|
||||
#
|
||||
ch2o-ot5.inp
|
||||
# Numerics
|
||||
ch2o-4.inp
|
||||
#
|
||||
ch2o-4.inp
|
||||
#
|
||||
ch2o-5.inp
|
||||
#
|
||||
h2o-3.inp
|
||||
#
|
||||
ch2o-ot1.inp
|
||||
#
|
||||
ch2o-ot2.inp
|
||||
#
|
||||
ch2o-ot3.inp
|
||||
#
|
||||
ch2o-ot4.inp
|
||||
#
|
||||
ch2o-ot5.inp
|
||||
#
|
||||
ch2o-ot6.inp
|
||||
#
|
||||
test-lsd.inp
|
||||
# Update of atomic weights
|
||||
h2o-1.inp
|
||||
h2o-2.inp
|
||||
h2o-3.inp
|
||||
h2o-4.inp
|
||||
h2o-5.inp
|
||||
# Bug fix self term of dispersion energy
|
||||
ch2o-2.inp
|
||||
ch2o-3.inp
|
||||
ch2o-4.inp
|
||||
ch2o-5.inp
|
||||
ch2o.inp
|
||||
ch2o-r.inp
|
||||
ch2o-p.inp
|
||||
h2o.inp
|
||||
h2o_hb_corr.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
ch2o-1.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
ch2o-3.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
ch2o-5.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
ch2o.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
ch2o-r.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
fa_atprop.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
ch2o-1.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
ch2o-3.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
ch2o-5.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
ch2o.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
fa_atprop.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
ch2o-1.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
ch2o-3.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
ch2o-5.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
ch2o.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
fa_atprop.inp
|
||||
# stress parallel
|
||||
h2o-1.inp
|
||||
h2o-4.inp
|
||||
h2o-5.inp
|
||||
h2o_atprop.inp
|
||||
# forgot to specify test type
|
||||
h2o_emd.inp
|
||||
h2o_rtp.inp
|
||||
# new force routines (numerics)
|
||||
h2o_emd.inp
|
||||
c2h2_emd_mix.inp
|
||||
# correct wrong reference
|
||||
h2o_disp1.inp
|
||||
# correct input of B3 parameters
|
||||
h2o-6.inp
|
||||
h2o-7.inp
|
||||
#change in numerics
|
||||
h2o-6.inp.out
|
||||
#
|
||||
h2o-6.inp
|
||||
#
|
||||
ch2o-ot3.inp
|
||||
# remove hamiltonian filtering for non ls emd
|
||||
c2h2_emd_mix.inp
|
||||
# change of sign for 3rd order term
|
||||
h2o-6.inp
|
||||
h2o-7.inp
|
||||
# new C9 code, new CN function
|
||||
h2o_disp1.inp
|
||||
h2o_disp2.inp
|
||||
h2o_disp3.inp
|
||||
h2o-6.inp
|
||||
h2o-7.inp
|
||||
# Bug fix for NPT (update Ewald)
|
||||
h2o-1.inp
|
||||
h2o-4.inp
|
||||
h2o-5.inp
|
||||
h2o-7.inp
|
||||
h2o_atprop.inp
|
||||
#do not accumulate shift in outer scf preconditioner
|
||||
ch2o-ot3.inp
|
||||
#do not accumulate shift in outer scf preconditioner
|
||||
h2o-6.inp
|
||||
#do not accumulate shift in outer scf preconditioner
|
||||
h2o-7.inp
|
||||
#improvements to full_single inverse
|
||||
ch2o-ot3.inp
|
||||
h2o-7.inp
|
||||
reset tests for vector transfer
|
||||
h2o-7.inp
|
||||
new defaults for preconditioner
|
||||
ch2o-ot1.inp
|
||||
ch2o-ot3.inp
|
||||
new defaults for preconditioner
|
||||
h2o-7.inp
|
||||
#fix for generalized arnoldi ev
|
||||
h2o-7.inp
|
||||
|
|
@ -1,32 +0,0 @@
|
|||
#
|
||||
# just add file names for which the reference needs to be reset below, with some comment
|
||||
#
|
||||
Solv_alch_chng.inp
|
||||
#
|
||||
Solv_alch_chng_dist.inp
|
||||
#
|
||||
Solv_alch_chng_simpl.inp
|
||||
# CODATA 2006
|
||||
Solv_alch_chng_dist.inp
|
||||
Solv_alch_chng.inp
|
||||
Solv_alch_chng_simpl.inp
|
||||
# eps0
|
||||
Solv_alch_chng.inp
|
||||
Solv_alch_chng_dist.inp
|
||||
Solv_alch_chng_simpl.inp
|
||||
# numerics
|
||||
Solv_alch_chng_dist.inp
|
||||
Solv_alch_chng.inp
|
||||
Solv_alch_chng_simpl.inp
|
||||
# analytic electrostatic in Fist
|
||||
Solv_alch_chng_dist.inp
|
||||
Solv_alch_chng.inp
|
||||
Solv_alch_chng_simpl.inp
|
||||
# Update of atomic weights
|
||||
Solv_alch_chng.inp
|
||||
Solv_alch_chng_dist.inp
|
||||
Solv_alch_chng_simpl.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
Solv_alch_chng.inp
|
||||
Solv_alch_chng_dist.inp
|
||||
Solv_alch_chng_simpl.inp
|
||||
|
|
@ -1,16 +0,0 @@
|
|||
#
|
||||
# just add file names for which the reference needs to be reset below, with some comment
|
||||
#
|
||||
Solv_alch_chng.inp
|
||||
# CODATA 2006
|
||||
Solv_alch_chng.inp
|
||||
# eps0
|
||||
Solv_alch_chng.inp
|
||||
# numerics
|
||||
Solv_alch_chng.inp
|
||||
# analytic electrostatic in Fist
|
||||
Solv_alch_chng.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
Solv_alch_chng.inp
|
||||
# Numerical changes due to new implementation of 14 nonboned terms
|
||||
Solv_alch_chng.inp
|
||||
|
|
@ -1,27 +0,0 @@
|
|||
#
|
||||
# just add file names for which the reference needs to be reset below, with some comment
|
||||
#
|
||||
Solv_alch_chng.inp
|
||||
#
|
||||
Solv_alch_chng_res.inp
|
||||
# CODATA 2006
|
||||
Solv_alch_chng.inp
|
||||
Solv_alch_chng_res.inp
|
||||
# eps0
|
||||
Solv_alch_chng.inp
|
||||
Solv_alch_chng_res.inp
|
||||
# numerics
|
||||
Solv_alch_chng.inp
|
||||
Solv_alch_chng_res.inp
|
||||
# analytic electrostatic in Fist
|
||||
Solv_alch_chng.inp
|
||||
Solv_alch_chng_res.inp
|
||||
# Update of atomic weights
|
||||
Solv_alch_chng.inp
|
||||
Solv_alch_chng_res.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
Solv_alch_chng.inp
|
||||
Solv_alch_chng_res.inp
|
||||
# Numerical changes due to new implementation of 14 nonboned terms
|
||||
Solv_alch_chng.inp
|
||||
Solv_alch_chng_res.inp
|
||||
|
|
@ -1,6 +0,0 @@
|
|||
#
|
||||
pot_ub.inp
|
||||
#
|
||||
pot_onfo.inp
|
||||
#
|
||||
pot_onfo_elec.inp
|
||||
|
|
@ -1,24 +0,0 @@
|
|||
#
|
||||
butane.inp
|
||||
#
|
||||
deca_ala.inp
|
||||
#
|
||||
deca_ala2.inp
|
||||
#
|
||||
deca_ala2_xyz.inp
|
||||
#
|
||||
deca_ala2_xyz_pdb.inp
|
||||
#
|
||||
deca_ala3.inp
|
||||
#
|
||||
deca_ala_reftraj.inp
|
||||
#
|
||||
deca_ala4.inp
|
||||
#
|
||||
deca_ala_reftraj2.inp
|
||||
#
|
||||
deca_ala_reftraj3.inp
|
||||
#
|
||||
deca_ala5.inp
|
||||
#
|
||||
deca_ala_intern.inp
|
||||
|
|
@ -1,2 +0,0 @@
|
|||
#
|
||||
deca_ala_include.inp
|
||||
|
|
@ -1,14 +0,0 @@
|
|||
# Revision of cp2k_debug
|
||||
multipole_ch_dip.dbg_st.inp
|
||||
multipole_ch_dip_qu.dbg_st.inp
|
||||
multipole_ch_qu.dbg_st.inp
|
||||
multipole_charge.dbg_st.inp
|
||||
multipole_dip_qu.dbg_st.inp
|
||||
multipole_dipole.dbg_st.inp
|
||||
multipole_quadrupole.dbg_st.inp
|
||||
#fix for generalized arnoldi ev
|
||||
water_charge_no_array.inp
|
||||
#
|
||||
deca_ala_avg2.inp
|
||||
#
|
||||
deca_ala_noavg.inp
|
||||
|
|
@ -1,92 +0,0 @@
|
|||
# Numerics
|
||||
nh3-meta-4.inp
|
||||
# bug fix reflective walls
|
||||
nh3-meta-2.inp
|
||||
# CODATA 2006
|
||||
ar3_angvel_zero_000.inp
|
||||
ar3_angvel_zero_001.inp
|
||||
ar3_angvel_zero_002.inp
|
||||
nh3-meta-0.inp
|
||||
nh3-meta-1.inp
|
||||
nh3-meta-2.inp
|
||||
nh3-meta-3.inp
|
||||
nh3-meta-4.inp
|
||||
water_2_angvel_zero_000.inp
|
||||
water_2_angvel_zero_001.inp
|
||||
water_2_angvel_zero_002.inp
|
||||
# bug fix for torsion metavar
|
||||
nh3-meta-3.inp
|
||||
nh3-meta-4.inp
|
||||
# eps0
|
||||
water_2_angvel_zero_001.inp
|
||||
water_2_angvel_zero_002.inp
|
||||
nh3-meta-2.inp
|
||||
nh3-meta-3.inp
|
||||
nh3-meta-4.inp
|
||||
# numerics after new units converter
|
||||
nh3-meta-3.inp
|
||||
nh3-meta-4.inp
|
||||
# numerics after new units converter
|
||||
nh3-meta-2.inp
|
||||
# numerical instabilities
|
||||
nh3-meta-3.inp
|
||||
nh3-meta-4.inp
|
||||
# numerics
|
||||
nh3-meta-2.inp
|
||||
nh3-meta-3.inp
|
||||
nh3-meta-4.inp
|
||||
#
|
||||
nh3-meta-0.inp
|
||||
# adding hills energy to the total energy
|
||||
c60_meta_lagr.inp
|
||||
nh3-meta-0.inp
|
||||
nh3-meta-1.inp
|
||||
nh3-meta-2.inp
|
||||
nh3-meta-3.inp
|
||||
nh3-meta-4.inp
|
||||
# walls energy
|
||||
nh3-meta-4.inp
|
||||
#
|
||||
nh3-meta-3.inp
|
||||
#
|
||||
nh3-meta-4.inp
|
||||
#
|
||||
nh3-meta-3.inp
|
||||
nh3-meta-4.inp
|
||||
# analytic electrostatic in Fist
|
||||
2gly_mtd_dprmsd.inp
|
||||
2gly_mtd_rp_dp_rmsd.inp
|
||||
2gly_mtd_rprmsd.inp
|
||||
nh3-meta-0.inp
|
||||
nh3-meta-1.inp
|
||||
nh3-meta-2.inp
|
||||
nh3-meta-3.inp
|
||||
nh3-meta-4.inp
|
||||
water_2_angvel_zero_001.inp
|
||||
water_2_angvel_zero_002.inp
|
||||
# position along the path normalized
|
||||
2gly_mtd_rprmsd.inp
|
||||
2gly_mtd_dprmsd.inp
|
||||
2gly_mtd_rp_dp_rmsd.inp
|
||||
# Update of atomic weights
|
||||
water_2_angvel_zero_000.inp
|
||||
water_2_angvel_zero_001.inp
|
||||
water_2_angvel_zero_002.inp
|
||||
c60_pl_pl_angl1_restr.inp
|
||||
c60_pl_pl_angl2_restr.inp
|
||||
c60_meta_lagr.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
nh3-meta-2.inp
|
||||
nh3-meta-3.inp
|
||||
nh3-meta-4.inp
|
||||
2gly_mtd_rp_dp_rmsd.inp
|
||||
2gly_mtd_rprmsd.inp
|
||||
2gly_mtd_dprmsd.inp
|
||||
# Atomic energy and stress properties
|
||||
nh3-meta-3.inp
|
||||
# Improve numerical stability
|
||||
nh3-meta-2.inp
|
||||
nh3-meta-3.inp
|
||||
nh3-meta-4.inp
|
||||
# Numerics
|
||||
nh3-meta-2.inp
|
||||
|
|
@ -1,93 +0,0 @@
|
|||
#
|
||||
# bug fix when interaction radius is larger than cell size
|
||||
H2O-32_NVT_CSVR_gen1.inp
|
||||
H2O-32_NVT_CSVR_gen2.inp
|
||||
H2O-32_NVT_CSVR_gen3.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS1.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS1_R.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS2.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS2_R.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS1.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS1_R.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS2.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS2_R.inp
|
||||
# CODATA 2006
|
||||
H2O-32_NVT_CSVR_gen1.inp
|
||||
H2O-32_NVT_CSVR_gen2.inp
|
||||
H2O-32_NVT_CSVR_gen3.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS1.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS1_R.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS2.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS2_R.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS1.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS1_R.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS2.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS2_R.inp
|
||||
# eps0
|
||||
H2O-32_NVT_CSVR_gen1.inp
|
||||
H2O-32_NVT_CSVR_gen2.inp
|
||||
H2O-32_NVT_CSVR_gen3.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS1.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS1_R.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS2.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS2_R.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS1.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS1_R.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS2.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS2_R.inp
|
||||
# bug fix for a(zero-cell)-a(non-zero-cell) interaction.
|
||||
H2O-32_NVT_CSVR_gen1.inp
|
||||
H2O-32_NVT_CSVR_gen2.inp
|
||||
H2O-32_NVT_CSVR_gen3.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS1.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS1_R.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS2.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS2_R.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS3.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS0.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS1.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS1_R.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS2.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS2_R.inp
|
||||
# analytic electrostatic in Fist
|
||||
H2O-32_NVT_CSVR_gen1.inp
|
||||
H2O-32_NVT_CSVR_gen2.inp
|
||||
H2O-32_NVT_CSVR_gen3.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS1.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS1_R.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS2.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS2_R.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS3.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS0.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS1.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS1_R.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS2.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS2_R.inp
|
||||
# Update of atomic weights
|
||||
H2O-32_NVT_CSVR_gen1.inp
|
||||
H2O-32_NVT_CSVR_gen2.inp
|
||||
H2O-32_NVT_CSVR_gen3.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS0.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS1.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS1_R.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS2.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS2_R.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS1.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS1_R.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS2.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS2_R.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS3.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
H2O-32_NVT_CSVR_gen1.inp
|
||||
H2O-32_NVT_CSVR_gen2.inp
|
||||
H2O-32_NVT_CSVR_gen3.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS0.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS1.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS1_R.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS2.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS2_R.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS1.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS1_R.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS2.inp
|
||||
H2O-32_NVT_NOSE_gen_noCNS2_R.inp
|
||||
H2O-32_NVT_CSVR_gen_noCNS3.inp
|
||||
|
|
@ -1,218 +0,0 @@
|
|||
#
|
||||
# just add file names for which the reference needs to be reset below, with some comment
|
||||
#
|
||||
# bug fix in line search
|
||||
argon_opt_cell.inp
|
||||
argon_opt_cell_ks.inp
|
||||
argon_opt_cell_md.inp
|
||||
mfi_geo3.inp
|
||||
# CODATA 2006
|
||||
argon_opt_cell.inp
|
||||
argon_opt_cell_ks.inp
|
||||
argon_opt_cell_md.inp
|
||||
ethene_colv3.inp
|
||||
H2O-constr_1_ext.inp
|
||||
H2OFe-5_75-3.inp
|
||||
H2OFe-5_75-4.inp
|
||||
H2OFe-5_75-5.inp
|
||||
H2OFe-5_75-6.inp
|
||||
H2OFe-5_75-7.inp
|
||||
H2O-fixd-rest-2.inp
|
||||
H2O-fixd-rest.inp
|
||||
H2O-restraint_1_ext.inp
|
||||
H2O-restraint_1.inp
|
||||
H2O-restraint_2.inp
|
||||
interface.inp
|
||||
mfi_geo3.inp
|
||||
mfi_geo.inp
|
||||
mfi.inp
|
||||
nh3_4x6_ext.inp
|
||||
nh3_4x6_fixd.inp
|
||||
nh3_fixd_x.inp
|
||||
nh3_fixd_xy.inp
|
||||
nh3_fixd_y.inp
|
||||
nh3_fixd_z.inp
|
||||
nh3_r4x6_ext.inp
|
||||
Si_tersoff.inp
|
||||
test_pair.inp
|
||||
test_ub1.inp
|
||||
test_ub2.inp
|
||||
water32_hbonds_3.inp
|
||||
water32_hbonds_4.inp
|
||||
water_3_dist_2.inp
|
||||
water_3_dist_2_restr.inp
|
||||
water_3_dist_3.inp
|
||||
water_3_dist_inter2.inp
|
||||
water_3_dist_inter.inp
|
||||
water_3_dist_mix.inp
|
||||
water_3_dist_startC.inp
|
||||
water_3_g3x3_ext.inp
|
||||
water_3_g3x3_fxd.inp
|
||||
water_3_rg3x3_ext.inp
|
||||
water_massive.inp
|
||||
#
|
||||
argon_opt_cell.inp
|
||||
#
|
||||
argon_opt_cell_md.inp
|
||||
#
|
||||
Si_tersoff.inp
|
||||
#
|
||||
nptf_ortho.inp
|
||||
# eps0
|
||||
water_3_dist_2.inp
|
||||
water_3_dist_3.inp
|
||||
water32_hbonds_3.inp
|
||||
water32_hbonds_4.inp
|
||||
water_massive.inp
|
||||
water_3_dist_startC.inp
|
||||
nh3_4x6_fixd.inp
|
||||
water_3_g3x3_fxd.inp
|
||||
water_3_dist_inter.inp
|
||||
water_3_dist_inter2.inp
|
||||
water_3_dist_mix.inp
|
||||
H2O-constr_1_ext.inp
|
||||
nh3_4x6_ext.inp
|
||||
nh3_r4x6_ext.inp
|
||||
water_3_g3x3_ext.inp
|
||||
water_3_rg3x3_ext.inp
|
||||
H2OFe-5_75-3.inp
|
||||
H2OFe-5_75-4.inp
|
||||
H2OFe-5_75-5.inp
|
||||
H2OFe-5_75-6.inp
|
||||
H2OFe-5_75-7.inp
|
||||
water_3_dist_2_restr.inp
|
||||
interface.inp
|
||||
nh3_fixd_x.inp
|
||||
nh3_fixd_xy.inp
|
||||
nh3_fixd_y.inp
|
||||
nh3_fixd_z.inp
|
||||
nptf_ortho.inp
|
||||
# bug fix averages - wrongly initialized
|
||||
argon_opt_cell_md.inp
|
||||
# bug fix
|
||||
argon_opt_cell_md.inp
|
||||
#
|
||||
H2O-constr_1_ext.inp
|
||||
#
|
||||
water_3_g3x3_ext.inp
|
||||
#
|
||||
H2O-constr_1_ext.inp
|
||||
#
|
||||
water_3_g3x3_ext.inp
|
||||
# bug fix for a(zero-cell)-a(non-zero-cell) interaction.
|
||||
water32_hbonds_3.inp
|
||||
water32_hbonds_4.inp
|
||||
# analytic electrostatic in Fist
|
||||
H2OFe-5_75-3.inp
|
||||
H2OFe-5_75-4.inp
|
||||
H2OFe-5_75-5.inp
|
||||
H2OFe-5_75-6.inp
|
||||
H2OFe-5_75-7.inp
|
||||
interface.inp
|
||||
nh3_4x6_ext.inp
|
||||
nh3_4x6_fixd.inp
|
||||
nh3_fixd_x.inp
|
||||
nh3_fixd_xy.inp
|
||||
nh3_fixd_y.inp
|
||||
nh3_fixd_z.inp
|
||||
nh3_r4x6_ext.inp
|
||||
nptf_ortho.inp
|
||||
water32_hbonds_3.inp
|
||||
water32_hbonds_4.inp
|
||||
water_massive.inp
|
||||
# bug fix
|
||||
argon_opt_cell_ks.inp
|
||||
# Update of atomic weights
|
||||
water_3_dist_2.inp
|
||||
water_3_dist_3.inp
|
||||
water32_hbonds_3.inp
|
||||
water32_hbonds_4.inp
|
||||
water_3_dist_startC.inp
|
||||
H2O-fixd-rest.inp
|
||||
H2O-fixd-rest-2.inp
|
||||
H2O-restraint_1.inp
|
||||
H2O-restraint_2.inp
|
||||
ethene_colv3.inp
|
||||
nh3_4x6_fixd.inp
|
||||
water_3_g3x3_fxd.inp
|
||||
mfi.inp
|
||||
water_3_dist_inter.inp
|
||||
water_3_dist_inter2.inp
|
||||
water_3_dist_mix.inp
|
||||
H2O-constr_1_ext.inp
|
||||
H2O-restraint_1_ext.inp
|
||||
nh3_4x6_ext.inp
|
||||
nh3_r4x6_ext.inp
|
||||
water_3_g3x3_ext.inp
|
||||
water_3_rg3x3_ext.inp
|
||||
water_3_dist_2_restr.inp
|
||||
interface.inp
|
||||
nh3_fixd_x.inp
|
||||
nh3_fixd_xy.inp
|
||||
nh3_fixd_y.inp
|
||||
nh3_fixd_z.inp
|
||||
bonded-1.inp
|
||||
bonded-2.inp
|
||||
bonded-3.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
water32_hbonds_3.inp
|
||||
water32_hbonds_4.inp
|
||||
water_massive.inp
|
||||
nh3_4x6_fixd.inp
|
||||
nh3_4x6_ext.inp
|
||||
nh3_r4x6_ext.inp
|
||||
H2OFe-5_75-3.inp
|
||||
H2OFe-5_75-4.inp
|
||||
H2OFe-5_75-5.inp
|
||||
H2OFe-5_75-6.inp
|
||||
H2OFe-5_75-7.inp
|
||||
interface.inp
|
||||
nh3_fixd_x.inp
|
||||
nh3_fixd_xy.inp
|
||||
nh3_fixd_y.inp
|
||||
nh3_fixd_z.inp
|
||||
nptf_ortho.inp
|
||||
# numerics
|
||||
nptf_ortho_screen.inp
|
||||
# Atomic energy and stress properties
|
||||
water_3_dist_inter2.inp
|
||||
# Atomic energy and stress properties
|
||||
H2O-constr_1_ext.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
argon_opt_cell.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
argon_opt_cell_ks.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
Si_tersoff.inp
|
||||
# Numerics
|
||||
Si_tersoff.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
argon_opt_cell.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
argon_opt_cell_ks.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
Si_tersoff.inp
|
||||
# more numerics
|
||||
Si_tersoff.inp
|
||||
argon_opt_cell.inp
|
||||
argon_opt_cell_ks.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
argon_opt_cell.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
argon_opt_cell_ks.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
Si_tersoff.inp
|
||||
#
|
||||
water32_hbonds_3.inp
|
||||
#
|
||||
water32_hbonds_4.inp
|
||||
#
|
||||
Si_tersoff.inp
|
||||
#
|
||||
Si_tersoff.inp
|
||||
#improvement of bfgs and curvy steps
|
||||
argon_opt_cell.inp
|
||||
#improvement of bfgs and curvy steps
|
||||
argon_opt_cell_ks.inp
|
||||
#improvement of bfgs and curvy steps
|
||||
Si_tersoff.inp
|
||||
|
|
@ -1,12 +0,0 @@
|
|||
#
|
||||
# just add file names for which the reference needs to be reset below, with some comment
|
||||
#
|
||||
# analytic electrostatic in Fist
|
||||
pc-222.inp
|
||||
# bug fix
|
||||
si_muc_cell_opt.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
pc-222.inp
|
||||
# Numerical changes due to new implementation of 14 electrostatics
|
||||
pc-222.inp
|
||||
pc-222.inp
|
||||
|
|
@ -1,45 +0,0 @@
|
|||
#
|
||||
# just add file names for which the reference needs to be reset below, with some comment
|
||||
#
|
||||
#
|
||||
water_mm3.inp
|
||||
#
|
||||
argon-gle.inp
|
||||
argon-gle_r.inp
|
||||
#
|
||||
11_exvdw_12_exei.inp
|
||||
# analytic electrostatic in Fist
|
||||
11_exvdw_11_exei.inp
|
||||
11_exvdw_12_exei.inp
|
||||
12_exvdw_12_exei.inp
|
||||
12_exvdw_12_exei_list_1_check.inp
|
||||
12_exvdw_12_exei_list_1.inp
|
||||
12_exvdw_12_exei_list_2_c.inp
|
||||
12_exvdw_12_exei_list_2.inp
|
||||
12_exvdw_12_exei_list_empty.inp
|
||||
lamol.inp
|
||||
# different ei and vdw exclusion lists started working
|
||||
11_exvdw_12_exei.inp
|
||||
12_exvdw_12_exei_list_1_check.inp
|
||||
12_exvdw_12_exei_list_1.inp
|
||||
12_exvdw_12_exei_list_2_c.inp
|
||||
12_exvdw_12_exei_list_2.inp
|
||||
# Update of atomic weights
|
||||
ignore.inp
|
||||
#
|
||||
argon-gle.inp
|
||||
argon-gle_r.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
lamol.inp
|
||||
# Bug fix for forces and stress tensor of the core-shell model
|
||||
11_exvdw_12_exei.inp
|
||||
11_exvdw_11_exei.inp
|
||||
12_exvdw_12_exei.inp
|
||||
12_exvdw_12_exei_list_1.inp
|
||||
12_exvdw_12_exei_list_1_check.inp
|
||||
12_exvdw_12_exei_list_2.inp
|
||||
12_exvdw_12_exei_list_2_c.inp
|
||||
12_exvdw_12_exei_list_empty.inp
|
||||
# Numerical changes due to new implementation of 14 electrostatics
|
||||
lamol.inp
|
||||
lamol.inp
|
||||
|
|
@ -1,39 +0,0 @@
|
|||
#
|
||||
# just add file names for which the reference needs to be reset below, with some comment
|
||||
#
|
||||
#
|
||||
# analytic electrostatic in Fist
|
||||
metadyn1.inp
|
||||
metadyn2.inp
|
||||
metadyn3.inp
|
||||
metadyn4.inp
|
||||
metadyn5.inp
|
||||
metadyn6.inp
|
||||
metadyn7.inp
|
||||
metadyn8.inp
|
||||
# Update of atomic weights
|
||||
metadyn1.inp
|
||||
metadyn2.inp
|
||||
metadyn3.inp
|
||||
metadyn4.inp
|
||||
metadyn5.inp
|
||||
metadyn6.inp
|
||||
metadyn7.inp
|
||||
metadyn8.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
metadyn1.inp
|
||||
metadyn2.inp
|
||||
metadyn3.inp
|
||||
metadyn4.inp
|
||||
metadyn5.inp
|
||||
metadyn6.inp
|
||||
metadyn7.inp
|
||||
metadyn8.inp
|
||||
#
|
||||
fixed_points.inp
|
||||
#
|
||||
metadyn6.inp
|
||||
#
|
||||
metadyn3.inp
|
||||
#
|
||||
metadyn4.inp
|
||||
|
|
@ -1,206 +0,0 @@
|
|||
#
|
||||
# just add file names for which the reference needs to be reset below, with some comment
|
||||
#
|
||||
# reset due to bug fix for full pbc
|
||||
sod.inp
|
||||
#
|
||||
H2O-32_ewald.inp
|
||||
#
|
||||
H2O-32_PME.inp
|
||||
#
|
||||
H2O-32_SPME.inp
|
||||
#
|
||||
H2O-32_SPME_res_1.inp
|
||||
#
|
||||
H2O-32_SPME_res_2.inp
|
||||
#
|
||||
H2O-32_SPME_res_3.inp
|
||||
#
|
||||
H2O-32_SPME_res_4.inp
|
||||
#
|
||||
H2O-32_NPT.inp
|
||||
#
|
||||
H2O-32_NPT_res_1.inp
|
||||
#
|
||||
H2O-32_NPT_res_2.inp
|
||||
#
|
||||
H2O-32_NPT_res_3.inp
|
||||
#
|
||||
H2O-32_NPT_res_4.inp
|
||||
#
|
||||
H2O-32_NPT_res_5.inp
|
||||
#
|
||||
water_IPBV.inp
|
||||
#
|
||||
water_IPBV_flex.inp
|
||||
#
|
||||
sod.inp
|
||||
#
|
||||
sod2.inp
|
||||
#
|
||||
H2O-32_SPME_fixed.inp
|
||||
#
|
||||
H2O-32_SPME_fixed_mol.inp
|
||||
# bug fix when interaction radius is larger than cell size
|
||||
H2O-32_ewald.inp
|
||||
H2O-32_NPT.inp
|
||||
H2O-32_NPT_res_1.inp
|
||||
H2O-32_NPT_res_2.inp
|
||||
H2O-32_NPT_res_3.inp
|
||||
H2O-32_NPT_res_4.inp
|
||||
H2O-32_NPT_res_5.inp
|
||||
H2O-32_PME.inp
|
||||
H2O-32_SPME_fixed.inp
|
||||
H2O-32_SPME_fixed_mol.inp
|
||||
H2O-32_SPME.inp
|
||||
H2O-32_SPME_res_1.inp
|
||||
H2O-32_SPME_res_2.inp
|
||||
H2O-32_SPME_res_3.inp
|
||||
H2O-32_SPME_res_4.inp
|
||||
sod2.inp
|
||||
sod.inp
|
||||
# CODATA 2006
|
||||
H2O-32_ewald.inp
|
||||
H2O-32_NPT.inp
|
||||
H2O-32_NPT_res_1.inp
|
||||
H2O-32_NPT_res_2.inp
|
||||
H2O-32_NPT_res_3.inp
|
||||
H2O-32_NPT_res_4.inp
|
||||
H2O-32_NPT_res_5.inp
|
||||
H2O-32_PME.inp
|
||||
H2O-32_SPME_fixed.inp
|
||||
H2O-32_SPME_fixed_mol.inp
|
||||
H2O-32_SPME.inp
|
||||
H2O-32_SPME_res_1.inp
|
||||
H2O-32_SPME_res_2.inp
|
||||
H2O-32_SPME_res_3.inp
|
||||
H2O-32_SPME_res_4.inp
|
||||
nacl_wat.inp
|
||||
sod2.inp
|
||||
sod.inp
|
||||
water_IPBV_flex.inp
|
||||
water_IPBV.inp
|
||||
# eps0
|
||||
H2O-32_ewald.inp
|
||||
H2O-32_PME.inp
|
||||
H2O-32_SPME.inp
|
||||
H2O-32_SPME_res_1.inp
|
||||
H2O-32_SPME_res_2.inp
|
||||
H2O-32_SPME_res_3.inp
|
||||
H2O-32_SPME_res_4.inp
|
||||
H2O-32_NPT.inp
|
||||
H2O-32_NPT_res_1.inp
|
||||
H2O-32_NPT_res_2.inp
|
||||
H2O-32_NPT_res_3.inp
|
||||
H2O-32_NPT_res_4.inp
|
||||
H2O-32_NPT_res_5.inp
|
||||
water_IPBV.inp
|
||||
water_IPBV_flex.inp
|
||||
sod.inp
|
||||
sod2.inp
|
||||
H2O-32_SPME_fixed.inp
|
||||
H2O-32_SPME_fixed_mol.inp
|
||||
nacl_wat.inp
|
||||
# bug fix for a(zero-cell)-a(non-zero-cell) interaction.
|
||||
H2O-32_ewald.inp
|
||||
H2O-32_NPT.inp
|
||||
H2O-32_NPT_res_1.inp
|
||||
H2O-32_NPT_res_2.inp
|
||||
H2O-32_NPT_res_3.inp
|
||||
H2O-32_NPT_res_4.inp
|
||||
H2O-32_NPT_res_5.inp
|
||||
H2O-32_PME.inp
|
||||
H2O-32_SPME_avg2.inp
|
||||
H2O-32_SPME_fixed.inp
|
||||
H2O-32_SPME_fixed_mol.inp
|
||||
H2O-32_SPME.inp
|
||||
H2O-32_SPME_res_1.inp
|
||||
H2O-32_SPME_res_2.inp
|
||||
H2O-32_SPME_res_3.inp
|
||||
H2O-32_SPME_res_4.inp
|
||||
sod2.inp
|
||||
sod.inp
|
||||
# analytic electrostatic in Fist
|
||||
H2O-32_ewald.inp
|
||||
H2O-32_NPT.inp
|
||||
H2O-32_NPT_res_1.inp
|
||||
H2O-32_NPT_res_2.inp
|
||||
H2O-32_NPT_res_3.inp
|
||||
H2O-32_NPT_res_4.inp
|
||||
H2O-32_NPT_res_5.inp
|
||||
H2O-32_PME.inp
|
||||
H2O-32_SPME_avg2.inp
|
||||
H2O-32_SPME_fixed_clv.inp
|
||||
H2O-32_SPME_fixed_cross_clv.inp
|
||||
H2O-32_SPME_fixed.inp
|
||||
H2O-32_SPME_fixed_mol.inp
|
||||
H2O-32_SPME.inp
|
||||
H2O-32_SPME_res_1.inp
|
||||
H2O-32_SPME_res_2.inp
|
||||
H2O-32_SPME_res_3.inp
|
||||
H2O-32_SPME_res_4.inp
|
||||
H2O-ST_debug.inp
|
||||
nacl_wat.inp
|
||||
sod2.inp
|
||||
sod.inp
|
||||
water_IPBV_flex.inp
|
||||
water_IPBV.inp
|
||||
# Update of atomic weights
|
||||
H2O-32_ewald.inp
|
||||
H2O-32_PME.inp
|
||||
H2O-32_SPME.inp
|
||||
H2O-32_SPME_avg2.inp
|
||||
H2O-32_SPME_res_1.inp
|
||||
H2O-32_SPME_res_2.inp
|
||||
H2O-32_SPME_res_3.inp
|
||||
H2O-32_SPME_res_4.inp
|
||||
H2O-32_NPT.inp
|
||||
H2O-32_NPT_res_1.inp
|
||||
H2O-32_NPT_res_2.inp
|
||||
H2O-32_NPT_res_3.inp
|
||||
H2O-32_NPT_res_4.inp
|
||||
H2O-32_NPT_res_5.inp
|
||||
H2O-32_SPME_fixed.inp
|
||||
H2O-32_SPME_fixed_mol.inp
|
||||
nacl_wat.inp
|
||||
H2O-32_SPME_fixed_clv.inp
|
||||
H2O-32_SPME_fixed_cross_clv.inp
|
||||
# direct regtest of differences between numerical and analytical stress tensor
|
||||
H2O-ST_debug.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
H2O-32_ewald.inp
|
||||
H2O-32_PME.inp
|
||||
H2O-32_SPME.inp
|
||||
H2O-32_SPME_avg2.inp
|
||||
H2O-32_SPME_res_1.inp
|
||||
H2O-32_SPME_res_2.inp
|
||||
H2O-32_SPME_res_3.inp
|
||||
H2O-32_SPME_res_4.inp
|
||||
H2O-32_NPT.inp
|
||||
H2O-32_NPT_res_1.inp
|
||||
H2O-32_NPT_res_2.inp
|
||||
H2O-32_NPT_res_3.inp
|
||||
H2O-32_NPT_res_4.inp
|
||||
H2O-32_NPT_res_5.inp
|
||||
water_IPBV.inp
|
||||
water_IPBV_flex.inp
|
||||
H2O-32_SPME_fixed.inp
|
||||
H2O-32_SPME_fixed_mol.inp
|
||||
nacl_wat.inp
|
||||
H2O-ST_debug.inp
|
||||
H2O-32_SPME_fixed_clv.inp
|
||||
# numerics after patch 0006
|
||||
H2O-32_SPME_res_2.inp
|
||||
H2O-ST_debug.inp
|
||||
# numerics
|
||||
H2O-ST_debug.inp
|
||||
# Atomic energy and stress properties
|
||||
H2O-32_SPME_fixed_clv.inp
|
||||
#
|
||||
nacl_wat.inp
|
||||
#
|
||||
H2O-ST_debug.inp
|
||||
# Numerics: OpenMP parallelisation of Fist nonbonded interactions
|
||||
H2O-ST_debug.inp
|
||||
# Revision of cp2k_debug
|
||||
H2O-ST_debug.inp
|
||||
|
|
@ -1,233 +0,0 @@
|
|||
#
|
||||
# just add file names for which the reference needs to be reset below, with some comment
|
||||
#
|
||||
# bug fix for BMHFT
|
||||
NaCl-H2O.inp
|
||||
#
|
||||
silicon_cluster_2.inp
|
||||
#
|
||||
silicon_cluster_3.inp
|
||||
#
|
||||
silicon_cluster_4.inp
|
||||
#
|
||||
silicon_cluster_5.inp
|
||||
#
|
||||
silicon_cluster_6.inp
|
||||
#
|
||||
al2o3.inp
|
||||
#
|
||||
al2o3-res.inp
|
||||
#
|
||||
nh3_4x6.inp
|
||||
#
|
||||
nh3_4x6_npt.inp
|
||||
#
|
||||
nh3_dist.inp
|
||||
#
|
||||
nh3_dist_npt.inp
|
||||
#
|
||||
NaCl.inp
|
||||
#
|
||||
NaCl-H2O.inp
|
||||
# more efficient NL. numerics due to the different order of the NP
|
||||
al2o3-res.inp
|
||||
# bug fix when interaction radius is larger than cell size
|
||||
NaCl-H2O.inp
|
||||
silicon_cluster_2.inp
|
||||
silicon_cluster_3.inp
|
||||
silicon_cluster_4.inp
|
||||
silicon_cluster_5.inp
|
||||
silicon_cluster_6.inp
|
||||
silicon_cluster.inp
|
||||
# more numerically stable spline generation
|
||||
al2o3.inp
|
||||
al2o3-res.inp
|
||||
# dimer .. bug fix
|
||||
water_2_TS.inp
|
||||
# reset after bug fix translation
|
||||
water_2_TS_CG.inp
|
||||
water_2_TS.inp
|
||||
# bug fix in dimer method
|
||||
water_2_TS_CG.inp
|
||||
water_2_TS.inp
|
||||
# further tuning of the dimer translation
|
||||
argon.inp
|
||||
water_2_TS_CG.inp
|
||||
water_2_TS.inp
|
||||
# numerics
|
||||
2d_pot.inp
|
||||
# bug fix line search
|
||||
2d_pot.inp
|
||||
argon.inp
|
||||
water_2_TS_CG.inp
|
||||
water_2_TS.inp
|
||||
# bug fix in line search
|
||||
2d_pot.inp
|
||||
# bug fix in writing restart for BFGS
|
||||
silicon_cluster_4.inp
|
||||
silicon_cluster_5.inp
|
||||
silicon_cluster_6.inp
|
||||
# CODATA 2006
|
||||
al2o3.inp
|
||||
al2o3-res.inp
|
||||
cu_eam_1.inp
|
||||
cu_eam_2.inp
|
||||
NaCl-H2O.inp
|
||||
NaCl.inp
|
||||
nh3_4x6.inp
|
||||
nh3_4x6_npt.inp
|
||||
nh3_dist.inp
|
||||
nh3_dist_npt.inp
|
||||
silicon_cluster_2.inp
|
||||
silicon_cluster_3.inp
|
||||
silicon_cluster_4.inp
|
||||
silicon_cluster_5.inp
|
||||
silicon_cluster_6.inp
|
||||
silicon_cluster.inp
|
||||
# eps0
|
||||
silicon_cluster.inp
|
||||
silicon_cluster_2.inp
|
||||
silicon_cluster_3.inp
|
||||
silicon_cluster_4.inp
|
||||
silicon_cluster_5.inp
|
||||
silicon_cluster_6.inp
|
||||
al2o3.inp
|
||||
al2o3-res.inp
|
||||
nh3_4x6.inp
|
||||
nh3_4x6_npt.inp
|
||||
nh3_dist.inp
|
||||
nh3_dist_npt.inp
|
||||
NaCl.inp
|
||||
NaCl-H2O.inp
|
||||
# numerics
|
||||
ace_ala_nme-ambconn.inp
|
||||
ace_ala_nme-amber.inp
|
||||
ace_ala_nme.inp
|
||||
# bug fix potential EAM
|
||||
agpt.inp
|
||||
# bug fix
|
||||
al2o3.inp
|
||||
al2o3-res.inp
|
||||
# bug fix for a(zero-cell)-a(non-zero-cell) interaction.
|
||||
NaCl-H2O.inp
|
||||
silicon_cluster_2.inp
|
||||
silicon_cluster_3.inp
|
||||
silicon_cluster_4.inp
|
||||
silicon_cluster_5.inp
|
||||
silicon_cluster_6.inp
|
||||
silicon_cluster.inp
|
||||
# analytic electrostatic in Fist
|
||||
ace_ala_nme-ambconn.inp
|
||||
ace_ala_nme-amber.inp
|
||||
ace_ala_nme.inp
|
||||
al2o3.inp
|
||||
al2o3-res.inp
|
||||
NaCl-H2O.inp
|
||||
NaCl.inp
|
||||
nh3_4x6.inp
|
||||
nh3_4x6_npt.inp
|
||||
nh3_dist.inp
|
||||
nh3_dist_npt.inp
|
||||
silicon_cluster_2.inp
|
||||
silicon_cluster_3.inp
|
||||
silicon_cluster_4.inp
|
||||
silicon_cluster_5.inp
|
||||
silicon_cluster_6.inp
|
||||
silicon_cluster.inp
|
||||
water_2_TS_CG.inp
|
||||
water_2_TS.inp
|
||||
# Update of atomic weights
|
||||
al2o3.inp
|
||||
al2o3-res.inp
|
||||
nh3_4x6.inp
|
||||
nh3_4x6_npt.inp
|
||||
nh3_dist.inp
|
||||
nh3_dist_npt.inp
|
||||
cu_eam_1.inp
|
||||
cu_eam_2.inp
|
||||
NaCl.inp
|
||||
agpt.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
silicon_cluster_2.inp
|
||||
silicon_cluster_3.inp
|
||||
silicon_cluster_4.inp
|
||||
silicon_cluster_5.inp
|
||||
silicon_cluster_6.inp
|
||||
al2o3.inp
|
||||
al2o3-res.inp
|
||||
nh3_4x6.inp
|
||||
nh3_4x6_npt.inp
|
||||
nh3_dist.inp
|
||||
nh3_dist_npt.inp
|
||||
NaCl.inp
|
||||
NaCl-H2O.inp
|
||||
water_2_TS.inp
|
||||
water_2_TS_CG.inp
|
||||
ace_ala_nme.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
silicon_cluster.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
silicon_cluster_3.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
silicon_cluster_4.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
silicon_cluster_5.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
silicon_cluster_6.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
ace_ala_nme.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
ace_ala_nme-ambconn.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
ace_ala_nme-amber.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
silicon_cluster.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
silicon_cluster_3.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
silicon_cluster_4.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
silicon_cluster_5.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
silicon_cluster_6.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
ace_ala_nme.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
ace_ala_nme-ambconn.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
ace_ala_nme-amber.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
silicon_cluster.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
silicon_cluster_3.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
silicon_cluster_4.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
silicon_cluster_5.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
silicon_cluster_6.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
ace_ala_nme.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
ace_ala_nme-ambconn.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
ace_ala_nme-amber.inp
|
||||
ace_ala_nme-amber.inp
|
||||
#improvement of bfgs and curvy steps
|
||||
silicon_cluster.inp
|
||||
#improvement of bfgs and curvy steps
|
||||
silicon_cluster_3.inp
|
||||
#improvement of bfgs and curvy steps
|
||||
silicon_cluster_4.inp
|
||||
#improvement of bfgs and curvy steps
|
||||
silicon_cluster_5.inp
|
||||
#improvement of bfgs and curvy steps
|
||||
silicon_cluster_6.inp
|
||||
#improvement of bfgs and curvy steps
|
||||
ace_ala_nme.inp
|
||||
#improvement of bfgs and curvy steps
|
||||
ace_ala_nme-ambconn.inp
|
||||
#improvement of bfgs and curvy steps
|
||||
ace_ala_nme-amber.inp
|
||||
# bugfix input parsing of MASS
|
||||
flibe_nopol.inp
|
||||
|
|
@ -1,372 +0,0 @@
|
|||
#
|
||||
# just add file names for which the reference needs to be reset below, with some comment
|
||||
#
|
||||
# units for RMIN and RMAX
|
||||
H2O-2-multi-pw.inp
|
||||
# bug fix in NVT + fixed atom constraints
|
||||
nh3-restraint4x6.inp
|
||||
#
|
||||
acn.inp
|
||||
#
|
||||
nh3-meta-1.inp
|
||||
#
|
||||
nh3-meta-2.inp
|
||||
#
|
||||
ethene_colv0.inp
|
||||
#
|
||||
ethene_colv1.inp
|
||||
#
|
||||
ethene_colv1_npt.inp
|
||||
#
|
||||
ethene_colv2.inp
|
||||
#
|
||||
ethene_colv2_npt.inp
|
||||
#
|
||||
H2O-32_SPME_fp.inp
|
||||
#
|
||||
H2O-restraint.inp
|
||||
#
|
||||
ethene-restraint.inp
|
||||
#
|
||||
ethene-restraint2.inp
|
||||
#
|
||||
ethene-no-restraint.inp
|
||||
#
|
||||
ethene-ck-restraint.inp
|
||||
#
|
||||
H2O-restraint_3x3.inp
|
||||
#
|
||||
nh3-restraint4x6.inp
|
||||
#
|
||||
nh3-restraint-fixd.inp
|
||||
#
|
||||
loop.inp
|
||||
#
|
||||
cycbut.inp
|
||||
#
|
||||
H2O-1.inp
|
||||
#
|
||||
H2O-2-mul0.inp
|
||||
#
|
||||
H2O-2-ovwr.inp
|
||||
#
|
||||
H2O-2-multi.inp
|
||||
#
|
||||
H2O-2-multi-pw.inp
|
||||
#
|
||||
acn_respa.inp
|
||||
# metadynamics decoupled from force calculation.. dependent only on MD
|
||||
nh3-meta-1.inp
|
||||
nh3-meta-2.inp
|
||||
# bug fix when interaction radius is larger than cell size
|
||||
H2O-1.inp
|
||||
H2O-2-mul0.inp
|
||||
H2O-2-multi.inp
|
||||
H2O-2-multi-pw.inp
|
||||
H2O-2-ovwr.inp
|
||||
H2O-32_SPME_fp.inp
|
||||
# bug fix in writing restart for BFGS
|
||||
nh3_wat-restraint-fixd-4.inp
|
||||
# CODATA 2006
|
||||
acn.inp
|
||||
acn_respa.inp
|
||||
cycbut.inp
|
||||
cyhex.inp
|
||||
ethene-ck-restraint.inp
|
||||
ethene_colv0.inp
|
||||
ethene_colv1_growth.inp
|
||||
ethene_colv1.inp
|
||||
ethene_colv1_npt.inp
|
||||
ethene_colv2.inp
|
||||
ethene_colv2_npt.inp
|
||||
ethene-no-restraint.inp
|
||||
ethene-restraint2.inp
|
||||
ethene-restraint.inp
|
||||
gly_amber.inp
|
||||
H2O-1.inp
|
||||
h2o2_amber.inp
|
||||
H2O-2-mul0.inp
|
||||
H2O-2-multi.inp
|
||||
H2O-2-multi-pw.inp
|
||||
H2O-2-ovwr.inp
|
||||
H2O-32_SPME_fp.inp
|
||||
H2O-restraint_2.inp
|
||||
H2O-restraint_2r.inp
|
||||
H2O-restraint_3x3.inp
|
||||
H2O-restraint.inp
|
||||
loop.inp
|
||||
mol_amber.inp
|
||||
nh3-meta-1.inp
|
||||
nh3-meta-2.inp
|
||||
nh3-restraint4x6.inp
|
||||
nh3-restraint-fixd.inp
|
||||
pentadiene.inp
|
||||
# eps0
|
||||
acn.inp
|
||||
H2O-32_SPME_fp.inp
|
||||
ethene-restraint.inp
|
||||
ethene-no-restraint.inp
|
||||
ethene-ck-restraint.inp
|
||||
H2O-restraint_3x3.inp
|
||||
nh3-restraint4x6.inp
|
||||
loop.inp
|
||||
pentadiene.inp
|
||||
cyhex.inp
|
||||
cycbut.inp
|
||||
H2O-1.inp
|
||||
H2O-2-mul0.inp
|
||||
H2O-2-ovwr.inp
|
||||
H2O-2-multi.inp
|
||||
H2O-2-multi-pw.inp
|
||||
h2o2_amber.inp
|
||||
gly_amber.inp
|
||||
mol_amber.inp
|
||||
acn_respa.inp
|
||||
H2O-restraint_2.inp
|
||||
H2O-restraint_2r.inp
|
||||
# constant rootpi corrected
|
||||
H2O-32_SPME_fp.inp
|
||||
# numerics avg colvar
|
||||
ethene_colv2.inp
|
||||
ethene_colv2_npt.inp
|
||||
ethene-restraint2.inp
|
||||
ethene-restraint.inp
|
||||
# numerics
|
||||
ethene_colv2.inp
|
||||
ethene_colv2_npt.inp
|
||||
ethene-restraint2.inp
|
||||
ethene-restraint.inp
|
||||
# bug fix
|
||||
nh3-meta-walks_1.inp
|
||||
nh3-meta-walks_1r.inp
|
||||
nh3-meta-walks_2.inp
|
||||
nh3-meta-walks_2r.inp
|
||||
# making multiple-walkers regtests stable
|
||||
nh3-meta-walks_1.inp
|
||||
nh3-meta-walks_1r.inp
|
||||
nh3-meta-walks_2.inp
|
||||
nh3-meta-walks_2r.inp
|
||||
# numerics
|
||||
ethene_colv2.inp
|
||||
ethene_colv2_npt.inp
|
||||
# corrected build of ppnl lists
|
||||
nh3-meta-walks_2r.inp
|
||||
# numerics after new units converter
|
||||
nh3-meta-walks_1r.inp
|
||||
nh3-meta-walks_2.inp
|
||||
nh3-meta-walks_2r.inp
|
||||
# numerics after new units converter
|
||||
nh3-meta-walks_1.inp
|
||||
# numerical instabilities
|
||||
nh3-meta-walks_1.inp
|
||||
nh3-meta-walks_1r.inp
|
||||
nh3-meta-walks_2.inp
|
||||
nh3-meta-walks_2r.inp
|
||||
# yet numerics
|
||||
nh3-meta-walks_2r.inp
|
||||
# numerics
|
||||
cycbut.inp
|
||||
cyhex.inp
|
||||
gly_amber.inp
|
||||
loop.inp
|
||||
#
|
||||
ethene_colv1.inp
|
||||
# unified cube_center
|
||||
nh3-meta-walks_2.inp
|
||||
# unified cube_center
|
||||
nh3-meta-walks_1r.inp
|
||||
# unified cube_center
|
||||
nh3-meta-walks_2r.inp
|
||||
# numerics
|
||||
nh3-meta-walks_1.inp
|
||||
nh3-meta-walks_1r.inp
|
||||
nh3-meta-walks_2.inp
|
||||
nh3-meta-walks_2r.inp
|
||||
# FFTW changes
|
||||
nh3-meta-walks_1r.inp
|
||||
# FFTW changes
|
||||
nh3-meta-walks_2r.inp
|
||||
# FFTW changes
|
||||
H2O-meta-combine.inp
|
||||
# reset for FFT patch
|
||||
nh3-meta-walks_1r.inp
|
||||
# reset for FFT patch
|
||||
nh3-meta-walks_2r.inp
|
||||
# reset for FFT patch
|
||||
H2O-meta-combine.inp
|
||||
#
|
||||
nh3-meta-walks_1r.inp
|
||||
#
|
||||
nh3-meta-walks_2r.inp
|
||||
#
|
||||
H2O-meta-combine.inp
|
||||
# updated all electron integrals
|
||||
nh3-meta-walks_2r.inp
|
||||
# numerics due to better hfx powell fits
|
||||
nh3-meta-walks_2r.inp
|
||||
# bug fix for a(zero-cell)-a(non-zero-cell) interaction.
|
||||
H2O-1.inp
|
||||
H2O-2-mul0.inp
|
||||
H2O-2-multi.inp
|
||||
H2O-2-multi-pw.inp
|
||||
H2O-2-ovwr.inp
|
||||
H2O-32_SPME_fp.inp
|
||||
# FFTW3 now plans to use SSE by default
|
||||
nh3-meta-walks_2.inp
|
||||
# FFTW3 now plans to use SSE by default
|
||||
nh3-meta-walks_1r.inp
|
||||
# FFTW3 now plans to use SSE by default
|
||||
nh3-meta-walks_2r.inp
|
||||
# FFTW3 now plans to use SSE by default
|
||||
H2O-meta-combine.inp
|
||||
# turned on dbcsr_multiply_fm_fm_t
|
||||
nh3-meta-walks_2r.inp
|
||||
#
|
||||
nh3-meta-walks_2r.inp
|
||||
# adding hills energy to the total energy
|
||||
nh3-meta-1.inp
|
||||
nh3-meta-2.inp
|
||||
nh3-meta-walks_1.inp
|
||||
nh3-meta-walks_1r.inp
|
||||
nh3-meta-walks_2.inp
|
||||
nh3-meta-walks_2r.inp
|
||||
#
|
||||
nh3-meta-walks_1r.inp
|
||||
nh3-meta-walks_2.inp
|
||||
nh3-meta-walks_2r.inp
|
||||
#
|
||||
nh3-meta-walks_1.inp
|
||||
nh3-meta-walks_2r.inp
|
||||
nh3-meta-4.inp
|
||||
# bug fix
|
||||
ethene_colv1_growth_lim.inp
|
||||
#
|
||||
nh3-meta-walks_1.inp
|
||||
nh3-meta-walks_1r.inp
|
||||
nh3-meta-walks_2.inp
|
||||
nh3-meta-walks_2r.inp
|
||||
# analytic electrostatic in Fist
|
||||
acn.inp
|
||||
acn_respa.inp
|
||||
cycbut.inp
|
||||
cyhex.inp
|
||||
gly_amber.inp
|
||||
H2O-1.inp
|
||||
H2O-2-mul0.inp
|
||||
H2O-2-multi.inp
|
||||
H2O-2-multi-pw.inp
|
||||
H2O-2-ovwr.inp
|
||||
H2O-32_SPME_fp.inp
|
||||
loop.inp
|
||||
mol_amber.inp
|
||||
nh3-meta-1.inp
|
||||
nh3-meta-2.inp
|
||||
nh3-meta-walks_1.inp
|
||||
nh3-meta-walks_1r.inp
|
||||
nh3-meta-walks_2.inp
|
||||
nh3-meta-walks_2r.inp
|
||||
nh3_wat-restraint-fixd-3.inp
|
||||
nh3_wat-restraint-fixd-4.inp
|
||||
pentadiene.inp
|
||||
# Update of atomic weights
|
||||
acn.inp
|
||||
ethene_colv0.inp
|
||||
ethene_colv1.inp
|
||||
ethene_colv1_npt.inp
|
||||
ethene_colv2.inp
|
||||
ethene_colv2_npt.inp
|
||||
H2O-32_SPME_fp.inp
|
||||
H2O-restraint.inp
|
||||
ethene-restraint.inp
|
||||
ethene-restraint2.inp
|
||||
ethene-no-restraint.inp
|
||||
ethene-ck-restraint.inp
|
||||
H2O-restraint_3x3.inp
|
||||
nh3-restraint4x6.inp
|
||||
nh3-restraint-fixd.inp
|
||||
H2O-1.inp
|
||||
H2O-2-mul0.inp
|
||||
H2O-2-ovwr.inp
|
||||
H2O-2-multi.inp
|
||||
H2O-2-multi-pw.inp
|
||||
acn_respa.inp
|
||||
ethene_colv1_growth.inp
|
||||
ethene_colv1_growth_lim.inp
|
||||
H2O-restraint_2.inp
|
||||
H2O-restraint_2r.inp
|
||||
H2O-meta-combine.inp
|
||||
# direct regtest of differences between numerical and analytical stress tensor
|
||||
nh3-meta-walks_2r.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
acn.inp
|
||||
H2O-32_SPME_fp.inp
|
||||
loop.inp
|
||||
cyhex.inp
|
||||
gly_amber.inp
|
||||
acn_respa.inp
|
||||
nh3-meta-walks_1.inp
|
||||
nh3-meta-walks_2.inp
|
||||
nh3-meta-walks_1r.inp
|
||||
nh3-meta-walks_2r.inp
|
||||
#
|
||||
nh3-meta-walks_2r.inp
|
||||
# Numerical changes due to new implementation of 14 electrostatics
|
||||
acn.inp
|
||||
gly_amber.inp
|
||||
h2o2_amber.inp
|
||||
mol_amber.inp
|
||||
ethene_colv1_npt.inp
|
||||
ethene_colv2_npt.inp
|
||||
# Atomic energy and stress properties
|
||||
nh3-meta-walks_2.inp
|
||||
# Atomic energy and stress properties
|
||||
nh3-meta-walks_1r.inp
|
||||
# Atomic energy and stress properties
|
||||
nh3-meta-walks_2r.inp
|
||||
# Atomic energy and stress properties
|
||||
H2O-meta-combine.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
nh3-restraint-fixd-2.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
nh3_wat-restraint-fixd-3.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
nh3_wat-restraint-fixd-4.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
nh3_bfgs.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
nh3_bfgs_r.inp
|
||||
# Improve numerical stability
|
||||
nh3-meta-walks_1.inp
|
||||
nh3-meta-walks_2.inp
|
||||
nh3-meta-walks_1r.inp
|
||||
nh3-meta-walks_2r.inp
|
||||
# Numerics
|
||||
ethene_colv2_npt.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
nh3-restraint-fixd-2.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
nh3_wat-restraint-fixd-3.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
nh3_wat-restraint-fixd-4.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
nh3_bfgs.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
nh3_bfgs_r.inp
|
||||
# more numerics
|
||||
nh3-meta-walks_2r.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
nh3-restraint-fixd-2.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
nh3_wat-restraint-fixd-3.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
nh3_wat-restraint-fixd-4.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
nh3_bfgs.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
nh3_bfgs_r.inp
|
||||
#improvement of bfgs and curvy steps
|
||||
nh3_wat-restraint-fixd-3.inp
|
||||
#restore EPCC's cuda regtest
|
||||
H2O-meta-combine.inp
|
||||
#reduce number of MD steps
|
||||
H2O-meta-combine.inp
|
||||
|
|
@ -1,90 +0,0 @@
|
|||
#
|
||||
# just add file names for which the reference needs to be reset below, with some comment
|
||||
#
|
||||
#changed default convergence criterium
|
||||
wat_mode_sel.inp
|
||||
wat_mode_sel_range.inp
|
||||
N3dye_vib_restart_vec2.inp
|
||||
# chage in the initial guess changed numerics
|
||||
wat_mode_sel.inp
|
||||
wat_mode_sel_range.inp
|
||||
|
||||
N3dye_geoopt.inp
|
||||
# CODATA 2006
|
||||
N3dye_vib_bfgs.inp
|
||||
# CODATA 2006
|
||||
N3dye_vib_bfgs2.inp
|
||||
N3dye_vib_bfgs.inp
|
||||
# numerics after new units converter
|
||||
N3dye_vib_bfgs2.inp
|
||||
N3dye_vib_bfgs.inp
|
||||
N3dye_geoopt.inp
|
||||
N3dye_vib_bfgs2.inp
|
||||
N3dye_vib_bfgs.inp
|
||||
N3dye_vib_restart_vec.inp
|
||||
#numerics parallel bfgs
|
||||
N3dye_vib_bfgs2.inp
|
||||
N3dye_vib_bfgs.inp
|
||||
# FFTW3 now plans to use SSE by default
|
||||
N3dye_vib_bfgs.inp
|
||||
N3dye_geoopt.inp
|
||||
N3dye_vib_bfgs2.inp
|
||||
N3dye_vib_bfgs.inp
|
||||
N3dye_vib_inv_atoms.inp
|
||||
N3dye_vib_restart_vec2.inp
|
||||
N3dye_vib_restart_vec3.inp
|
||||
N3dye_vib_restart_vec4.inp
|
||||
N3dye_vib_restart_vec.inp
|
||||
# Update of atomic weights
|
||||
wat_freq.inp
|
||||
wat_freq_norot.inp
|
||||
wat_freq_freeze.inp
|
||||
wat_mode_sel.inp
|
||||
wat_mode_sel_range.inp
|
||||
#
|
||||
N3dye_vib_bfgs.inp
|
||||
# reset few regs w.r.t. several different compilers
|
||||
N3dye_vib_bfgs2.inp
|
||||
# numerics after patch 0006
|
||||
N3dye_vib_bfgs2.inp
|
||||
N3dye_vib_bfgs.inp
|
||||
# Small changes in ei14 interactions. Same comment as above.
|
||||
N3dye_vib_bfgs2.inp
|
||||
#
|
||||
N3dye_vib_bfgs.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
N3dye_geoopt.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
N3dye_vib_bfgs.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
N3dye_vib_bfgs2.inp
|
||||
# Numerics
|
||||
N3dye_vib_bfgs.inp
|
||||
N3dye_vib_bfgs2.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
N3dye_geoopt.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
N3dye_vib_bfgs.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
N3dye_vib_bfgs2.inp
|
||||
# more numerics
|
||||
N3dye_geoopt.inp
|
||||
N3dye_vib_bfgs.inp
|
||||
N3dye_vib_bfgs2.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
N3dye_geoopt.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
N3dye_vib_bfgs.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
N3dye_vib_bfgs2.inp
|
||||
#
|
||||
N3dye_vib_bfgs.inp
|
||||
#
|
||||
N3dye_vib_bfgs2.inp
|
||||
#
|
||||
#improvement of bfgs and curvy steps
|
||||
N3dye_geoopt.inp
|
||||
#improvement of bfgs and curvy steps
|
||||
N3dye_vib_bfgs.inp
|
||||
#improvement of bfgs and curvy steps
|
||||
N3dye_vib_bfgs2.inp
|
||||
|
|
@ -1,207 +0,0 @@
|
|||
#
|
||||
# just add file names for which the reference needs to be reset below, with some comment
|
||||
#
|
||||
# reset for bug fix for forces
|
||||
argon_GENPOT_fcc-ql.inp
|
||||
# reset for smearing
|
||||
argon_GENPOT_fcc-ql.inp
|
||||
# faster bonded correct gaussian and bug fix for stress tensor in shell model
|
||||
water_3_dist_2.inp
|
||||
# faster bonded correct gaussian and bug fix for stress tensor in shell model
|
||||
water_3_dist_3.inp
|
||||
water_3_dist_inter2.inp
|
||||
# faster bonded correct gaussian and bug fix for stress tensor in shell model
|
||||
water_3_dist_startC.inp
|
||||
# bug fix in NVT + fixed atom constraints
|
||||
nh3_4x6_fixd.inp
|
||||
#
|
||||
JAC.inp
|
||||
#
|
||||
JAC_us.inp
|
||||
#
|
||||
JAC_gen.inp
|
||||
#
|
||||
arginine.inp
|
||||
#
|
||||
arginine0.inp
|
||||
#
|
||||
arginine_crossC.inp
|
||||
#
|
||||
water_reord.inp
|
||||
#
|
||||
phenobenz.inp
|
||||
#
|
||||
liquid.inp
|
||||
#
|
||||
wat125.inp
|
||||
#
|
||||
H2O-1-GENPOT.inp
|
||||
#
|
||||
H2O-1-GENPOT-2.inp
|
||||
#
|
||||
H2OFe-5_75.inp
|
||||
#
|
||||
water_3_dist_2.inp
|
||||
#
|
||||
water_3_dist_3.inp
|
||||
#
|
||||
water32_hbonds_3.inp
|
||||
#
|
||||
water32_hbonds_4.inp
|
||||
#
|
||||
water_massive.inp
|
||||
#
|
||||
water_3_dist_startC.inp
|
||||
#
|
||||
H2O-fixd-rest.inp
|
||||
#
|
||||
H2O-fixd-rest-2.inp
|
||||
#
|
||||
H2O-restraint_1.inp
|
||||
#
|
||||
H2O-restraint_2.inp
|
||||
#
|
||||
mfi.inp
|
||||
#
|
||||
water_3_dist_inter.inp
|
||||
#
|
||||
water_3_dist_inter2.inp
|
||||
#
|
||||
water_3_dist_mix.inp
|
||||
#
|
||||
H2O-constr_1_ext.inp
|
||||
#
|
||||
H2O-restraint_1_ext.inp
|
||||
#
|
||||
nh3_4x6_ext.inp
|
||||
#
|
||||
nh3_r4x6_ext.inp
|
||||
#
|
||||
water_3_g3x3_ext.inp
|
||||
#
|
||||
water_3_rg3x3_ext.inp
|
||||
#
|
||||
H2OFe-5_75-3.inp
|
||||
#
|
||||
H2OFe-5_75-4.inp
|
||||
#
|
||||
H2OFe-5_75-5.inp
|
||||
#
|
||||
H2OFe-5_75-6.inp
|
||||
#
|
||||
H2OFe-5_75-7.inp
|
||||
#
|
||||
water_3_dist_2_restr.inp
|
||||
#
|
||||
interface.inp
|
||||
#bug fix: thermostat region MOLECULE not allowed with global constraints
|
||||
nh3_4x6_ext.inp
|
||||
nh3_r4x6_ext.inp
|
||||
# numerics after cleaning md and md_util
|
||||
H2O-constr_1_ext.inp
|
||||
# metadynamics decoupled from force calculation.. dependent only on MD
|
||||
argon_GENPOT_fcc-ql.inp
|
||||
# bug fix when interaction radius is larger than cell size
|
||||
H2O-1-GENPOT-2.inp
|
||||
H2O-1-GENPOT.inp
|
||||
water32_hbonds_3.inp
|
||||
water32_hbonds_4.inp
|
||||
#
|
||||
JAC_gen.inp
|
||||
#
|
||||
JAC_gen.inp
|
||||
#
|
||||
JAC.inp
|
||||
# chage in the initial guess changed numerics
|
||||
|
||||
# CODATA 2006
|
||||
arginine0.inp
|
||||
arginine_crossC.inp
|
||||
arginine.inp
|
||||
argon_GENPOT_fcc-ql.inp
|
||||
argon_GENPOT.inp
|
||||
H2O-1-GENPOT-2.inp
|
||||
H2O-1-GENPOT.inp
|
||||
H2OFe-5_75.inp
|
||||
JAC_gen.inp
|
||||
JAC.inp
|
||||
JAC_us.inp
|
||||
liquid.inp
|
||||
phenobenz.inp
|
||||
wat125.inp
|
||||
water_reord.inp
|
||||
#
|
||||
JAC_gen.inp
|
||||
# eps0
|
||||
JAC.inp
|
||||
JAC_us.inp
|
||||
JAC_gen.inp
|
||||
liquid.inp
|
||||
wat125.inp
|
||||
H2O-1-GENPOT.inp
|
||||
H2O-1-GENPOT-2.inp
|
||||
H2OFe-5_75.inp
|
||||
#
|
||||
JAC_gen.inp
|
||||
# numerics after new units converter
|
||||
# numerics
|
||||
arginine0.inp
|
||||
arginine_crossC.inp
|
||||
arginine.inp
|
||||
phenobenz.inp
|
||||
#numerics parallel bfgs
|
||||
# bug fix for a(zero-cell)-a(non-zero-cell) interaction.
|
||||
H2O-1-GENPOT-2.inp
|
||||
H2O-1-GENPOT.inp
|
||||
# FFTW3 now plans to use SSE by default
|
||||
# adding hills energy to the total energy
|
||||
argon_GENPOT_fcc-ql.inp
|
||||
# analytic electrostatic in Fist
|
||||
H2O-1-GENPOT-2.inp
|
||||
H2O-1-GENPOT.inp
|
||||
H2OFe-5_75.inp
|
||||
I3.inp
|
||||
JAC_gen.inp
|
||||
JAC.inp
|
||||
JAC_us.inp
|
||||
liquid.inp
|
||||
wat125.inp
|
||||
water_tip4p.inp
|
||||
# Update of atomic weights
|
||||
JAC_gen.inp
|
||||
arginine.inp
|
||||
arginine0.inp
|
||||
arginine_crossC.inp
|
||||
water_reord.inp
|
||||
phenobenz.inp
|
||||
liquid.inp
|
||||
H2O-1-GENPOT.inp
|
||||
H2O-1-GENPOT-2.inp
|
||||
I3.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
JAC.inp
|
||||
JAC_us.inp
|
||||
JAC_gen.inp
|
||||
liquid.inp
|
||||
wat125.inp
|
||||
H2OFe-5_75.inp
|
||||
#
|
||||
# reset few regs w.r.t. several different compilers
|
||||
# Fixed bug in autogenerated onfo's
|
||||
JAC_gen.inp
|
||||
arginine.inp
|
||||
phenobenz.inp
|
||||
# numerics after patch 0006
|
||||
# Small changes in ei14 interactions. Same comment as above.
|
||||
#
|
||||
phenobenz.inp
|
||||
# use double precision
|
||||
argon_GENPOT_fcc-ql.inp
|
||||
#
|
||||
JAC.inp
|
||||
#
|
||||
JAC_us.inp
|
||||
#
|
||||
JAC_gen.inp
|
||||
#
|
||||
phenobenz.inp
|
||||
|
|
@ -1,160 +0,0 @@
|
|||
#
|
||||
# just add file names for which the reference needs to be reset below, with some comment
|
||||
#
|
||||
uo2_shell_nve_r.inp
|
||||
# exclusion + fix
|
||||
uo2_shell_nve.inp
|
||||
uo2_shell_nve_r.inp
|
||||
uo2_shell_nvt.inp
|
||||
uo2_shell_npti_b.inp
|
||||
uo2_shell_npti.inp
|
||||
uo2_shell_npt300.inp
|
||||
##########
|
||||
uo2_shell_nvt.inp
|
||||
uo2_shell_nvt_res.inp
|
||||
# new unique spline generation for LJ. bugfix for cutoff shell model
|
||||
uo2_shell_npti_b.inp
|
||||
#
|
||||
NaCl_fe.inp
|
||||
#
|
||||
water_3_ddist.inp
|
||||
#
|
||||
JAC_distr.inp
|
||||
#
|
||||
H2O-32_PME_distr.inp
|
||||
#
|
||||
ethene_colv1_g.inp
|
||||
#
|
||||
ethene_colv2_g.inp
|
||||
#
|
||||
nh3-meta-1_g.inp
|
||||
#
|
||||
water_3_ddist_g.inp
|
||||
#
|
||||
water_3_dist_g.inp
|
||||
#
|
||||
water_3_dist_centers.inp
|
||||
#
|
||||
water_3_dist_centers2.inp
|
||||
#
|
||||
water_3_dist_centers3.inp
|
||||
#
|
||||
uo2_buckmorse_nve.inp
|
||||
#
|
||||
water_3_dist_xyz.inp
|
||||
# metadynamics decoupled from force calculation.. dependent only on MD
|
||||
nh3-meta-1_g.inp
|
||||
# bug fix when interaction radius is larger than cell size
|
||||
H2O-32_PME_distr.inp
|
||||
# CODATA 2006
|
||||
argon_ext.inp
|
||||
cf_genpot.inp
|
||||
C_tersoff.inp
|
||||
cubane_0.inp
|
||||
cubane_15.inp
|
||||
ethene_colv1_g.inp
|
||||
ethene_colv2_g.inp
|
||||
H2O-32_PME_distr.inp
|
||||
JAC_distr.inp
|
||||
NaCl_fe.inp
|
||||
nh3-meta-1_g.inp
|
||||
Si_tersoff_2.inp
|
||||
Si_tersoff_3.inp
|
||||
Si_tersoff.inp
|
||||
Si_tersoff_rcut.inp
|
||||
uo2_buckmorse_nve.inp
|
||||
water_3_ddist_g.inp
|
||||
water_3_ddist.inp
|
||||
water_3_dist_centers2.inp
|
||||
water_3_dist_centers3.inp
|
||||
water_3_dist_centers.inp
|
||||
water_3_dist_g.inp
|
||||
water_3_dist_xyz.inp
|
||||
# eps0
|
||||
NaCl_fe.inp
|
||||
water_3_ddist.inp
|
||||
JAC_distr.inp
|
||||
H2O-32_PME_distr.inp
|
||||
cf_genpot.inp
|
||||
water_3_ddist_g.inp
|
||||
water_3_dist_g.inp
|
||||
water_3_dist_centers.inp
|
||||
water_3_dist_centers2.inp
|
||||
water_3_dist_centers3.inp
|
||||
uo2_buckmorse_nve.inp
|
||||
water_3_dist_xyz.inp
|
||||
# numerics avg colvar
|
||||
ethene_colv2_g.inp
|
||||
# numerics
|
||||
ethene_colv2_g.inp
|
||||
# numerics
|
||||
ethene_colv2_g.inp
|
||||
# numerics
|
||||
water_3_dist_centers.inp
|
||||
#
|
||||
ethene_colv1_g.inp
|
||||
# bug fix
|
||||
cf_genpot.inp
|
||||
# bug fix for a(zero-cell)-a(non-zero-cell) interaction.
|
||||
H2O-32_PME_distr.inp
|
||||
#bug fix DOF
|
||||
argon_ext.inp
|
||||
#reset dof bug fix
|
||||
argon_ext.inp
|
||||
# adding hills energy to the total energy
|
||||
nh3-meta-1_g.inp
|
||||
# analytic electrostatic in Fist
|
||||
cf_genpot.inp
|
||||
cubane_0.inp
|
||||
cubane_15.inp
|
||||
H2O-32_PME_distr.inp
|
||||
JAC_distr.inp
|
||||
NaCl_fe.inp
|
||||
nh3-meta-1_g.inp
|
||||
uo2_buckmorse_nve.inp
|
||||
water_3_ddist_g.inp
|
||||
water_3_ddist.inp
|
||||
# Update of atomic weights
|
||||
water_3_ddist.inp
|
||||
H2O-32_PME_distr.inp
|
||||
Si_tersoff_rcut.inp
|
||||
Si_tersoff.inp
|
||||
Si_tersoff_2.inp
|
||||
Si_tersoff_3.inp
|
||||
C_tersoff.inp
|
||||
ethene_colv1_g.inp
|
||||
ethene_colv2_g.inp
|
||||
water_3_ddist_g.inp
|
||||
water_3_dist_g.inp
|
||||
water_3_dist_centers.inp
|
||||
water_3_dist_centers2.inp
|
||||
water_3_dist_centers3.inp
|
||||
water_3_dist_xyz.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
NaCl_fe.inp
|
||||
water_3_ddist.inp
|
||||
JAC_distr.inp
|
||||
H2O-32_PME_distr.inp
|
||||
water_3_ddist_g.inp
|
||||
uo2_buckmorse_nve.inp
|
||||
# Numerical changes due to new implementation of 14 electrostatics
|
||||
cubane_0.inp
|
||||
cubane_15.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
cubane_15.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
cubane_0.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
cubane_15.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
cubane_0.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
cubane_15.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
cubane_0.inp
|
||||
#improvement of bfgs and curvy steps
|
||||
cubane_15.inp
|
||||
#improvement of bfgs and curvy steps
|
||||
cubane_0.inp
|
||||
#
|
||||
JAC_distr.inp
|
||||
|
|
@ -1,4 +0,0 @@
|
|||
# Revision of cp2k_debug
|
||||
UO2-4x4x4-core-shell-debug.inp
|
||||
# Refactoring: ewald_pw_grid_change() called at different point
|
||||
uo2_shell_npt_dsc.inp
|
||||
|
|
@ -1,59 +0,0 @@
|
|||
#
|
||||
G87.inp
|
||||
#
|
||||
G96.inp
|
||||
#
|
||||
G96_ei_scale.inp
|
||||
#
|
||||
water.inp
|
||||
# numerics after refactorization
|
||||
water.inp
|
||||
# again ..
|
||||
water.inp
|
||||
# numerics after cleaning md and md_util
|
||||
water.inp
|
||||
# CODATA 2006
|
||||
G87_2.inp
|
||||
G87.inp
|
||||
G96_ei_scale.inp
|
||||
G96.inp
|
||||
water_2.inp
|
||||
water.inp
|
||||
water_vel.inp
|
||||
# eps0
|
||||
G87.inp
|
||||
G87_2.inp
|
||||
G96.inp
|
||||
G96_ei_scale.inp
|
||||
water.inp
|
||||
water_vel.inp
|
||||
water_2.inp
|
||||
# numerics after new units converter
|
||||
water_vel.inp
|
||||
# numerics
|
||||
water.inp
|
||||
# bug fix
|
||||
G87_2.inp
|
||||
G87.inp
|
||||
G96_ei_scale.inp
|
||||
G96.inp
|
||||
# analytic electrostatic in Fist
|
||||
G87_2.inp
|
||||
G87.inp
|
||||
G96_ei_scale.inp
|
||||
G96.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
G87.inp
|
||||
G87_2.inp
|
||||
G96.inp
|
||||
G96_ei_scale.inp
|
||||
# Numerical changes due to new implementation of 14 electrostatics
|
||||
G87.inp
|
||||
G87_2.inp
|
||||
G96.inp
|
||||
G96_ei_scale.inp
|
||||
# New reference energy for ei14 interactions, cutoff taken at screened potential
|
||||
G87.inp
|
||||
G87_2.inp
|
||||
G96.inp
|
||||
G96_ei_scale.inp
|
||||
|
|
@ -1,103 +0,0 @@
|
|||
#
|
||||
# bug fix when interaction radius is larger than cell size
|
||||
H2O-32_NPT_CVSR.inp
|
||||
H2O-32_NPT_CVSR_NOSE.inp
|
||||
H2O-32_NPT_CVSR_NOSE_R.inp
|
||||
H2O-32_NPT_CVSR_R.inp
|
||||
H2O-32_NVT_CSVR_globF.inp
|
||||
H2O-32_NVT_CSVR_glob.inp
|
||||
H2O-32_NVT_CSVR_globR.inp
|
||||
H2O-32_NVT_CSVR_massF.inp
|
||||
H2O-32_NVT_CSVR_mass.inp
|
||||
H2O-32_NVT_CSVR_massR.inp
|
||||
H2O-32_NVT_CSVR_molF.inp
|
||||
H2O-32_NVT_CSVR_mol.inp
|
||||
H2O-32_NVT_CSVR_molR.inp
|
||||
# bug fix
|
||||
H2O-32_NVT_CSVR_massF.inp
|
||||
H2O-32_NVT_CSVR_mass.inp
|
||||
H2O-32_NVT_CSVR_massR.inp
|
||||
# CODATA 2006
|
||||
H2O-32_NPT_CVSR.inp
|
||||
H2O-32_NPT_CVSR_NOSE.inp
|
||||
H2O-32_NPT_CVSR_NOSE_R.inp
|
||||
H2O-32_NPT_CVSR_R.inp
|
||||
H2O-32_NVT_CSVR_globF.inp
|
||||
H2O-32_NVT_CSVR_glob.inp
|
||||
H2O-32_NVT_CSVR_globR.inp
|
||||
H2O-32_NVT_CSVR_massF.inp
|
||||
H2O-32_NVT_CSVR_mass.inp
|
||||
H2O-32_NVT_CSVR_massR.inp
|
||||
H2O-32_NVT_CSVR_molF.inp
|
||||
H2O-32_NVT_CSVR_mol.inp
|
||||
H2O-32_NVT_CSVR_molR.inp
|
||||
# eps0
|
||||
H2O-32_NVT_CSVR_globF.inp
|
||||
H2O-32_NVT_CSVR_glob.inp
|
||||
H2O-32_NVT_CSVR_globR.inp
|
||||
H2O-32_NVT_CSVR_massF.inp
|
||||
H2O-32_NVT_CSVR_mass.inp
|
||||
H2O-32_NVT_CSVR_massR.inp
|
||||
H2O-32_NVT_CSVR_molF.inp
|
||||
H2O-32_NVT_CSVR_mol.inp
|
||||
H2O-32_NVT_CSVR_molR.inp
|
||||
H2O-32_NPT_CVSR.inp
|
||||
H2O-32_NPT_CVSR_R.inp
|
||||
H2O-32_NPT_CVSR_NOSE.inp
|
||||
H2O-32_NPT_CVSR_NOSE_R.inp
|
||||
# bug fix for a(zero-cell)-a(non-zero-cell) interaction.
|
||||
H2O-32_NPT_CVSR.inp
|
||||
H2O-32_NPT_CVSR_NOSE.inp
|
||||
H2O-32_NPT_CVSR_NOSE_R.inp
|
||||
H2O-32_NPT_CVSR_R.inp
|
||||
H2O-32_NVT_CSVR_globF.inp
|
||||
H2O-32_NVT_CSVR_glob.inp
|
||||
H2O-32_NVT_CSVR_globR.inp
|
||||
H2O-32_NVT_CSVR_massF.inp
|
||||
H2O-32_NVT_CSVR_mass.inp
|
||||
H2O-32_NVT_CSVR_massR.inp
|
||||
H2O-32_NVT_CSVR_molF.inp
|
||||
H2O-32_NVT_CSVR_mol.inp
|
||||
H2O-32_NVT_CSVR_molR.inp
|
||||
# analytic electrostatic in Fist
|
||||
H2O-32_NPT_CVSR.inp
|
||||
H2O-32_NPT_CVSR_NOSE.inp
|
||||
H2O-32_NPT_CVSR_NOSE_R.inp
|
||||
H2O-32_NPT_CVSR_R.inp
|
||||
H2O-32_NVT_CSVR_globF.inp
|
||||
H2O-32_NVT_CSVR_glob.inp
|
||||
H2O-32_NVT_CSVR_globR.inp
|
||||
H2O-32_NVT_CSVR_massF.inp
|
||||
H2O-32_NVT_CSVR_mass.inp
|
||||
H2O-32_NVT_CSVR_massR.inp
|
||||
H2O-32_NVT_CSVR_molF.inp
|
||||
H2O-32_NVT_CSVR_mol.inp
|
||||
H2O-32_NVT_CSVR_molR.inp
|
||||
# Update of atomic weights
|
||||
H2O-32_NVT_CSVR_globF.inp
|
||||
H2O-32_NVT_CSVR_glob.inp
|
||||
H2O-32_NVT_CSVR_globR.inp
|
||||
H2O-32_NVT_CSVR_massF.inp
|
||||
H2O-32_NVT_CSVR_mass.inp
|
||||
H2O-32_NVT_CSVR_massR.inp
|
||||
H2O-32_NVT_CSVR_molF.inp
|
||||
H2O-32_NVT_CSVR_mol.inp
|
||||
H2O-32_NVT_CSVR_molR.inp
|
||||
H2O-32_NPT_CVSR.inp
|
||||
H2O-32_NPT_CVSR_R.inp
|
||||
H2O-32_NPT_CVSR_NOSE.inp
|
||||
H2O-32_NPT_CVSR_NOSE_R.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
H2O-32_NVT_CSVR_globF.inp
|
||||
H2O-32_NVT_CSVR_glob.inp
|
||||
H2O-32_NVT_CSVR_globR.inp
|
||||
H2O-32_NVT_CSVR_massF.inp
|
||||
H2O-32_NVT_CSVR_mass.inp
|
||||
H2O-32_NVT_CSVR_massR.inp
|
||||
H2O-32_NVT_CSVR_molF.inp
|
||||
H2O-32_NVT_CSVR_mol.inp
|
||||
H2O-32_NVT_CSVR_molR.inp
|
||||
H2O-32_NPT_CVSR.inp
|
||||
H2O-32_NPT_CVSR_R.inp
|
||||
H2O-32_NPT_CVSR_NOSE.inp
|
||||
H2O-32_NPT_CVSR_NOSE_R.inp
|
||||
|
|
@ -1,11 +0,0 @@
|
|||
#
|
||||
# just add file names for which the reference needs to be reset below, with some comment
|
||||
# Numerical changes due to new implementation of 14 electrostatics
|
||||
ethanol_both_rcut10.0_e1-2_v1-2__SG.inp
|
||||
ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp
|
||||
# numerics
|
||||
ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp
|
||||
#
|
||||
ethanol_both_rcut10.0_e1-2_v1-2__SG.inp
|
||||
# Numerics: OpenMP parallelisation of Fist nonbonded interactions
|
||||
ethanol_both_rcut10.0_e1-2_v1-2__SG.inp
|
||||
|
|
@ -1,16 +0,0 @@
|
|||
#
|
||||
# just add file names for which the reference needs to be reset below, with some comment
|
||||
# Numerical changes due to new implementation of 14 electrostatics
|
||||
ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp
|
||||
ethanol_both_rcut10.0_e1-1_v1-4__SR.inp
|
||||
# numerics after patch 0006
|
||||
ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp
|
||||
#
|
||||
ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp
|
||||
#
|
||||
ethanol_both_rcut10.0_e1-1_v1-4___R.inp
|
||||
# Numerics: OpenMP parallelisation of Fist nonbonded interactions
|
||||
ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp
|
||||
ethanol_both_rcut10.0_e1-1_v1-4___R.inp
|
||||
ethanol_both_rcut10.0_e1-1_v1-4__SR.inp
|
||||
ethanol_both_rcut10.0_e1-2_v1-4__SR.inp
|
||||
|
|
@ -1,13 +0,0 @@
|
|||
#
|
||||
# just add file names for which the reference needs to be reset below, with some comment
|
||||
# analytic electrostatic in Fist
|
||||
gsscs-gsscs.inp
|
||||
gss-gsscs.inp
|
||||
pntcs-gsscs.inp
|
||||
pntcs-pntcs.inp
|
||||
pnt-gsscs.inp
|
||||
pnt-pntcs.inp
|
||||
pnt-pnt.inp
|
||||
# New definition of MM_RADIUS (factor sqrt(2)). All test inputs are modified
|
||||
# to compensate, but some tests show numerical changes
|
||||
gc_.gq_.inp
|
||||
|
|
@ -1,118 +0,0 @@
|
|||
geo_opt_bfgs.inp 11
|
||||
geo_opt_cg_2pnt.inp 11
|
||||
geo_opt_cg_fit.inp 11
|
||||
geo_opt_cg_gold.inp 11
|
||||
geo_opt_lbfgs.inp 11
|
||||
cell_opt_direct_bfgs.inp 11
|
||||
cell_opt_direct_cg_2pnt.inp 11
|
||||
cell_opt_direct_cg_gold.inp 11
|
||||
cell_opt_direct_lbfgs.inp 11
|
||||
cell_opt_bfgs_geo_opt_bfgs.inp 11
|
||||
cell_opt_bfgs_geo_opt_lbfgs.inp 11
|
||||
cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11
|
||||
cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11
|
||||
cell_opt_lbfgs_geo_opt_lbfgs.inp 11
|
||||
cs_geo_opt_bfgs.inp 11
|
||||
cs_geo_opt_cg_2pnt.inp 11
|
||||
cs_geo_opt_cg_fit.inp 11
|
||||
cs_geo_opt_cg_gold.inp 11
|
||||
cs_geo_opt_lbfgs.inp 11
|
||||
cs_cell_opt_direct_bfgs.inp 11
|
||||
cs_cell_opt_direct_cg_2pnt.inp 11
|
||||
cs_cell_opt_direct_cg_gold.inp 11
|
||||
cs_cell_opt_direct_lbfgs.inp 11
|
||||
cs_cell_opt_bfgs_geo_opt_bfgs.inp 11
|
||||
cs_cell_opt_bfgs_geo_opt_lbfgs.inp 11
|
||||
cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11
|
||||
cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11
|
||||
cs_cell_opt_lbfgs_geo_opt_lbfgs.inp 11
|
||||
#
|
||||
cell_opt_direct_lbfgs.inp
|
||||
#
|
||||
cell_opt_bfgs_geo_opt_lbfgs.inp
|
||||
#
|
||||
cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
|
||||
#
|
||||
cell_opt_cg_2pnt_geo_opt_lbfgs.inp
|
||||
#
|
||||
cell_opt_lbfgs_geo_opt_lbfgs.inp
|
||||
#
|
||||
cs_cell_opt_bfgs_geo_opt_lbfgs.inp
|
||||
#
|
||||
cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
|
||||
#
|
||||
cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp
|
||||
#
|
||||
cs_cell_opt_lbfgs_geo_opt_lbfgs.inp
|
||||
#
|
||||
mc_cs_geo_opt_lbfgs.inp
|
||||
#
|
||||
cell_opt_direct_lbfgs.inp
|
||||
#
|
||||
cell_opt_bfgs_geo_opt_lbfgs.inp
|
||||
#
|
||||
cell_opt_cg_2pnt_geo_opt_lbfgs.inp
|
||||
#
|
||||
cell_opt_lbfgs_geo_opt_lbfgs.inp
|
||||
#
|
||||
cs_cell_opt_direct_cg_gold.inp
|
||||
#
|
||||
cs_cell_opt_bfgs_geo_opt_lbfgs.inp
|
||||
#
|
||||
cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
|
||||
#
|
||||
cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp
|
||||
#
|
||||
cs_cell_opt_lbfgs_geo_opt_lbfgs.inp
|
||||
#
|
||||
cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
|
||||
#improvement of bfgs and curvy steps
|
||||
geo_opt_bfgs.inp
|
||||
#improvement of bfgs and curvy steps
|
||||
cell_opt_bfgs_geo_opt_bfgs.inp
|
||||
# Numerics: OpenMP parallelisation of Fist nonbonded interactions
|
||||
cell_opt_direct_lbfgs.inp
|
||||
cell_opt_bfgs_geo_opt_lbfgs.inp
|
||||
cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
|
||||
cell_opt_cg_2pnt_geo_opt_lbfgs.inp
|
||||
cell_opt_lbfgs_geo_opt_lbfgs.inp
|
||||
cs_cell_opt_direct_cg_gold.inp
|
||||
cs_cell_opt_bfgs_geo_opt_lbfgs.inp
|
||||
cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
|
||||
cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp
|
||||
cs_cell_opt_lbfgs_geo_opt_lbfgs.inp
|
||||
mc_cs_geo_opt_lbfgs.inp
|
||||
cell_sym_cubic.inp
|
||||
cell_sym_hexagonal.inp
|
||||
cell_sym_monoclinic.inp
|
||||
cell_sym_none.inp
|
||||
cell_sym_orthorhombic.inp
|
||||
cell_sym_rhombohedral.inp
|
||||
cell_sym_tetragonal_ab.inp
|
||||
cell_sym_tetragonal_ac.inp
|
||||
cell_sym_tetragonal_bc.inp
|
||||
cell_sym_tetragonal.inp
|
||||
cell_sym_triclinic.inp
|
||||
# Numerics due to further OpenMP tuning
|
||||
cell_opt_direct_lbfgs.inp
|
||||
cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
|
||||
cell_opt_cg_2pnt_geo_opt_lbfgs.inp
|
||||
cell_opt_lbfgs_geo_opt_lbfgs.inp
|
||||
cs_cell_opt_direct_cg_gold.inp
|
||||
cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp
|
||||
cs_cell_opt_lbfgs_geo_opt_lbfgs.inp
|
||||
cell_sym_cubic.inp
|
||||
cell_sym_hexagonal.inp
|
||||
cell_sym_monoclinic.inp
|
||||
cell_sym_none.inp
|
||||
cell_sym_orthorhombic.inp
|
||||
cell_sym_tetragonal_ab.inp
|
||||
cell_sym_tetragonal_ac.inp
|
||||
cell_sym_tetragonal.inp
|
||||
cell_sym_triclinic.inp
|
||||
cell_opt_bfgs_geo_opt_lbfgs.inp
|
||||
cell_sym_rhombohedral.inp
|
||||
# refactoring
|
||||
cell_sym_hexagonal.inp
|
||||
#
|
||||
cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp
|
||||
|
|
@ -1,3 +0,0 @@
|
|||
#
|
||||
# just add file names for which the reference needs to be reset below, with some comment
|
||||
#
|
||||
|
|
@ -1,7 +0,0 @@
|
|||
#
|
||||
# just add file names for which the reference needs to be reset below, with some comment
|
||||
# Update of atomic weights
|
||||
quartz_cg.inp
|
||||
quartz_sc.inp
|
||||
# bugfix input parsing of MASS
|
||||
flibe.inp
|
||||
|
|
@ -1,69 +0,0 @@
|
|||
#
|
||||
# add files to be reset here
|
||||
#
|
||||
#
|
||||
test_01.inp
|
||||
# Numerics differences due to different distribution
|
||||
eig.inp
|
||||
#
|
||||
dbcsr_blocks_01.inp
|
||||
#
|
||||
dbcsr_blocks_02.inp
|
||||
#
|
||||
dbcsr_blocks_03.inp
|
||||
#
|
||||
dbcsr_blocks_04.inp
|
||||
#
|
||||
dbcsr_blocks_05.inp
|
||||
#
|
||||
dbcsr_types_01.inp
|
||||
#
|
||||
dbcsr_types_02.inp
|
||||
#
|
||||
dbcsr_types_03.inp
|
||||
#
|
||||
dbcsr_types_04.inp
|
||||
#
|
||||
dbcsr_types_05.inp
|
||||
#
|
||||
dbcsr_blocks_01.inp
|
||||
#
|
||||
dbcsr_blocks_02.inp
|
||||
#
|
||||
dbcsr_blocks_03.inp
|
||||
#
|
||||
dbcsr_blocks_04.inp
|
||||
#
|
||||
dbcsr_blocks_05.inp
|
||||
#
|
||||
dbcsr_types_01.inp
|
||||
#
|
||||
dbcsr_types_02.inp
|
||||
#
|
||||
dbcsr_types_03.inp
|
||||
#
|
||||
dbcsr_types_04.inp
|
||||
#
|
||||
dbcsr_types_05.inp
|
||||
#
|
||||
dbcsr_blocks_01.inp
|
||||
#
|
||||
dbcsr_blocks_02.inp
|
||||
#
|
||||
dbcsr_blocks_03.inp
|
||||
#
|
||||
dbcsr_blocks_04.inp
|
||||
#
|
||||
dbcsr_blocks_05.inp
|
||||
#
|
||||
dbcsr_types_01.inp
|
||||
#
|
||||
dbcsr_types_02.inp
|
||||
#
|
||||
dbcsr_types_03.inp
|
||||
#
|
||||
dbcsr_types_04.inp
|
||||
#
|
||||
dbcsr_types_05.inp
|
||||
#
|
||||
dbcsr_order_N.inp
|
||||
|
|
@ -1,67 +0,0 @@
|
|||
#
|
||||
# just add file names for which the reference needs to be reset below, with some comment
|
||||
#
|
||||
# now I'm paying attention to the resulting energy
|
||||
MC_QS.inp
|
||||
MC_Fist.inp
|
||||
# Uploaded the wrong MC_Fist.inp file
|
||||
MC_Fist.inp
|
||||
# New spline implementation
|
||||
MC_Fist.inp
|
||||
# a lot of new MC stuff
|
||||
MC_QS.inp
|
||||
# changed from an NVT GEMC simulation to NpT
|
||||
MC_Fist_box1.inp
|
||||
# fixed a bug that read in the volume move percentage incorrectly
|
||||
MC_Fist_box1.inp
|
||||
#
|
||||
MC_QS.inp
|
||||
# bug fix initialization of KG maxradius
|
||||
MC_KG.inp
|
||||
# bug fix for the virial calculation
|
||||
virial.inp
|
||||
# another bug fix for the virial calculation, as well as a new feature
|
||||
virial.inp
|
||||
# problem with the input file
|
||||
virial.inp
|
||||
#
|
||||
MC_QS.inp
|
||||
#
|
||||
GEMC_swap_box1.inp
|
||||
# CODATA 2006
|
||||
GEMC_swap_box1.inp
|
||||
MC_QS.inp
|
||||
#
|
||||
GEMC_swap_box1.inp
|
||||
#
|
||||
MC_QS.inp
|
||||
# numerics after eps0 change
|
||||
GEMC_swap_box1.inp
|
||||
#
|
||||
GEMC_swap_box1.inp
|
||||
#NL PP rewrite
|
||||
MC_QS.inp
|
||||
# analytic electrostatic in Fist
|
||||
canonical_bias.inp
|
||||
GEMC_NpT_box1.inp
|
||||
GEMC_NVT_box1.inp
|
||||
GEMC_swap_box1.inp
|
||||
virial.inp
|
||||
# bug fix
|
||||
GEMC_NVT_box1.inp
|
||||
# Update of atomic weights
|
||||
MC_QS.inp
|
||||
MC_KG.inp
|
||||
# change of basis sets
|
||||
MC_QS.inp
|
||||
MC_KG.inp
|
||||
# bug fix ref cell
|
||||
MC_QS.inp
|
||||
#
|
||||
MC_QS.inp
|
||||
#
|
||||
canonical.inp
|
||||
#
|
||||
canonical_bias.inp
|
||||
# MASS is now taken from psf file instead of periodic table
|
||||
MC_QS.inp
|
||||
|
|
@ -1,86 +0,0 @@
|
|||
#
|
||||
# Handling properly bad starting geometries
|
||||
2gly_EB-NEB.inp
|
||||
# Problem in sync of regtester
|
||||
2gly_EB-NEB.inp
|
||||
#
|
||||
2gly_CI-NEB.inp
|
||||
# faster bonded correct gaussian and bug fix for stress tensor in shell model
|
||||
2gly_B-NEB.inp
|
||||
2gly_IT-NEB.inp
|
||||
# faster bonded correct gaussian and bug fix for stress tensor in shell model
|
||||
2gly_CI-NEB.inp
|
||||
# new unique spline generation for LJ. bugfix for cutoff shell model
|
||||
2gly_B-NEB.inp
|
||||
2gly_IT-NEB.inp
|
||||
2gly_CI-NEB.inp
|
||||
# reset due to the new neighbor list for FIST. Numerics.
|
||||
2gly_B-NEB.inp
|
||||
# CODATA 2006
|
||||
2gly_B-NEB.inp
|
||||
2gly_CI-NEB.inp
|
||||
2gly_EB-NEB.inp
|
||||
2gly_IT-NEB.inp
|
||||
# eps0
|
||||
2gly_B-NEB.inp
|
||||
2gly_CI-NEB.inp
|
||||
2gly_EB-NEB.inp
|
||||
2gly_IT-NEB.inp
|
||||
# eps0 removed
|
||||
2gly_B-NEB.inp
|
||||
# more numerics for eps0 commit
|
||||
2gly_CI-NEB.inp
|
||||
2gly_IT-NEB.inp
|
||||
# numerics SQRT(pi) -> rootpi and same for oorootpi
|
||||
2gly_B-NEB.inp
|
||||
2gly_CI-NEB.inp
|
||||
2gly_IT-NEB.inp
|
||||
#
|
||||
2gly_B-NEB.inp
|
||||
#
|
||||
2gly_IT-NEB.inp
|
||||
# numerics after new units converter
|
||||
2gly_B-NEB.inp
|
||||
# numerics after new units converter
|
||||
2gly_CI-NEB.inp
|
||||
2gly_IT-NEB.inp
|
||||
# numerics
|
||||
2gly_B-NEB.inp
|
||||
2gly_CI-NEB.inp
|
||||
2gly_EB-NEB.inp
|
||||
2gly_IT-NEB.inp
|
||||
# numerics
|
||||
2gly_B-NEB.inp
|
||||
2gly_CI-NEB.inp
|
||||
# more numerics: NAG
|
||||
2gly_IT-NEB.inp
|
||||
# analytic electrostatic in Fist
|
||||
2gly_B-NEB.inp
|
||||
2gly_CI-NEB.inp
|
||||
2gly_EB-NEB.inp
|
||||
2gly_IT-NEB.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
2gly_B-NEB.inp
|
||||
2gly_CI-NEB.inp
|
||||
2gly_EB-NEB.inp
|
||||
2gly_IT-NEB.inp
|
||||
# numerics after patch 0006
|
||||
2gly_B-NEB.inp
|
||||
2gly_CI-NEB.inp
|
||||
# Numerical changes due to new implementation of 14 nonboned terms
|
||||
2gly_B-NEB.inp
|
||||
#
|
||||
2gly_CI-NEB.inp
|
||||
#numerics
|
||||
2gly_IT-NEB.inp
|
||||
# Atomic energy and stress properties
|
||||
2gly_B-NEB.inp
|
||||
# Atomic energy and stress properties
|
||||
2gly_CI-NEB.inp
|
||||
#
|
||||
2gly_B-NEB.inp
|
||||
#
|
||||
2gly_CI-NEB.inp
|
||||
#
|
||||
2gly_IT-NEB.inp
|
||||
2gly_IT-NEB.inp
|
||||
|
|
@ -1,121 +0,0 @@
|
|||
#
|
||||
# Handling properly bad starting geometries
|
||||
2gly_DIIS-NEB.inp
|
||||
2gly_DIIS-OEP-NEB.inp
|
||||
2gly_DIIS-SD-NEB.inp
|
||||
# Problem in sync of the regtester
|
||||
2gly_DIIS-NEB.inp
|
||||
2gly_DIIS-OEP-NEB.inp
|
||||
2gly_DIIS-SD-NEB.inp
|
||||
# improving the geometry optimizer
|
||||
2gly_DIIS-NEB.inp
|
||||
2gly_DIIS-OEP-NEB.inp
|
||||
2gly_DIIS-SD-NEB.inp
|
||||
# making one test faster
|
||||
2gly_DIIS-SD-NEB.inp
|
||||
2gly_DIIS-OEP-NEB.inp
|
||||
#
|
||||
2gly_DIIS-SD-2.inp
|
||||
# faster bonded correct gaussian and bug fix for stress tensor in shell model
|
||||
2gly_DIIS-DNEB.inp
|
||||
2gly_DIIS-SD-2.inp
|
||||
2gly_DIIS-SD-NEB.inp
|
||||
# faster bonded correct gaussian and bug fix for stress tensor in shell model
|
||||
2gly_DIIS-NEB.inp
|
||||
# new unique spline generation for LJ. bugfix for cutoff shell model
|
||||
2gly_DIIS-SD-2.inp
|
||||
2gly_DIIS-SD-NEB.inp
|
||||
2gly_DIIS-NEB.inp
|
||||
# New memory distribution for FIST neighbor lists: resetting due to numerics
|
||||
2gly_DIIS-DNEB.inp
|
||||
# reset due to the new neighbor list for FIST. Numerics.
|
||||
2gly_DIIS-SD-NEB.inp
|
||||
# CODATA 2006
|
||||
2gly_DIIS-DNEB.inp
|
||||
2gly_DIIS-NEB.inp
|
||||
2gly_DIIS-OEP-NEB.inp
|
||||
2gly_DIIS-SD-2.inp
|
||||
2gly_DIIS-SD-NEB.inp
|
||||
# eps0
|
||||
2gly_DIIS-OEP-NEB.inp
|
||||
2gly_DIIS-NEB.inp
|
||||
2gly_DIIS-SD-NEB.inp
|
||||
2gly_DIIS-SD-2.inp
|
||||
2gly_DIIS-DNEB.inp
|
||||
# eps0 removed
|
||||
2gly_DIIS-NEB.inp
|
||||
2gly_DIIS-SD-NEB.inp
|
||||
2gly_DIIS-SD-2.inp
|
||||
2gly_DIIS-DNEB.inp
|
||||
# numerics SQRT(pi) -> rootpi and same for oorootpi
|
||||
2gly_DIIS-SD-2.inp
|
||||
2gly_DIIS-NEB.inp
|
||||
2gly_DIIS-DNEB.inp
|
||||
# Numerical changes due to new implementation of 14 nonboned terms
|
||||
2gly_DIIS-SD-NEB.inp
|
||||
2gly_DIIS-SD-2.inp
|
||||
#
|
||||
2gly_DIIS-SD-NEB.inp
|
||||
# numerics after new units converter
|
||||
2gly_DIIS-DNEB.inp
|
||||
2gly_DIIS-SD-2.inp
|
||||
# numerics
|
||||
2gly_DIIS-SD-NEB.inp
|
||||
# numerics
|
||||
2gly_DIIS-DNEB.inp
|
||||
2gly_DIIS-NEB.inp
|
||||
2gly_DIIS-OEP-NEB.inp
|
||||
2gly_DIIS-SD-2.inp
|
||||
2gly_DIIS-SD-NEB.inp
|
||||
2gly_DIIS-SM.inp
|
||||
# numerics
|
||||
2gly_DIIS-SD-2.inp
|
||||
2gly_DIIS-SD-NEB.inp
|
||||
# more numerics: NAG
|
||||
2gly_DIIS-DNEB.inp
|
||||
# numerics (a common issue so it seems)
|
||||
2gly_DIIS-NEB.inp
|
||||
# analytic electrostatic in Fist
|
||||
2gly_DIIS-DNEB.inp
|
||||
2gly_DIIS-NEB.inp
|
||||
2gly_DIIS-OEP-NEB.inp
|
||||
2gly_DIIS-SD-2.inp
|
||||
2gly_DIIS-SD-NEB.inp
|
||||
2gly_DIIS-SM.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
2gly_DIIS-OEP-NEB.inp
|
||||
2gly_DIIS-NEB.inp
|
||||
2gly_DIIS-SD-NEB.inp
|
||||
2gly_DIIS-SD-2.inp
|
||||
2gly_DIIS-DNEB.inp
|
||||
2gly_DIIS-SM.inp
|
||||
# numerics after patch 0006
|
||||
2gly_DIIS-SD-NEB.inp
|
||||
#
|
||||
2gly_DIIS-SM.inp
|
||||
#numerics
|
||||
2gly_DIIS-DNEB.inp
|
||||
# Enable Band (NEB) runs using the core-shell model
|
||||
2gly_DIIS-NEB.inp
|
||||
# Atomic energy and stress properties
|
||||
2gly_DIIS-SD-NEB.inp
|
||||
# Atomic energy and stress properties
|
||||
2gly_DIIS-SD-2.inp
|
||||
#
|
||||
2gly_DIIS-NEB.inp
|
||||
#
|
||||
2gly_DIIS-SD-NEB.inp
|
||||
#
|
||||
2gly_DIIS-DNEB.inp
|
||||
#
|
||||
2gly_DIIS-SD-2.inp
|
||||
#
|
||||
2gly_DIIS-SM.inp
|
||||
# Numerics: OpenMP parallelisation of Fist nonbonded interactions
|
||||
2gly_DIIS-SD-NEB.inp
|
||||
2gly_DIIS-SD-2.inp
|
||||
2gly_DIIS-DNEB.inp
|
||||
# Numerics: now, same interpolated replica for different compilers
|
||||
2gly_DIIS-DNEB.inp
|
||||
2gly_DIIS-NEB.inp
|
||||
2gly_DIIS-SM.inp
|
||||
|
|
@ -1,29 +0,0 @@
|
|||
#
|
||||
# faster bonded correct gaussian and bug fix for stress tensor in shell model
|
||||
2gly_IT-NEB-res.inp
|
||||
# New memory distribution for FIST neighbor lists: resetting due to numerics
|
||||
2gly_IT-NEB-res.inp
|
||||
# CODATA 2006
|
||||
2gly_IT-NEB.inp
|
||||
2gly_IT-NEB-res.inp
|
||||
# eps0
|
||||
2gly_IT-NEB.inp
|
||||
2gly_IT-NEB-res.inp
|
||||
# more numerics for eps0 commit
|
||||
2gly_IT-NEB-res.inp
|
||||
# numerics
|
||||
2gly_IT-NEB-res.inp
|
||||
# numerics
|
||||
2gly_IT-NEB.inp
|
||||
2gly_IT-NEB-res.inp
|
||||
# numerics
|
||||
2gly_IT-NEB-res.inp
|
||||
# analytic electrostatic in Fist
|
||||
2gly_IT-NEB.inp
|
||||
2gly_IT-NEB-res.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
2gly_IT-NEB.inp
|
||||
2gly_IT-NEB-res.inp
|
||||
# Numerical changes due to new implementation of 14 nonboned terms
|
||||
2gly_IT-NEB-res.inp
|
||||
2gly_IT-NEB.inp
|
||||
|
|
@ -1,84 +0,0 @@
|
|||
#
|
||||
# bug fix restraint torsion
|
||||
2gly_IT-NEB-CV.inp
|
||||
2gly_IT-NEB-CV-res.inp
|
||||
# numerics after new units converter
|
||||
2gly_IT-NEB-CV.inp
|
||||
2gly_IT-NEB-CV-res.inp
|
||||
# numerics
|
||||
2gly_IT-NEB-CV.inp
|
||||
2gly_IT-NEB-CV-res.inp
|
||||
#numerics parallel bfgs
|
||||
2gly_IT-NEB-CV.inp
|
||||
2gly_IT-NEB-CV-res.inp
|
||||
# numerics
|
||||
2gly_IT-NEB-CV.inp
|
||||
2gly_IT-NEB-CV-res.inp
|
||||
# numerics
|
||||
2gly_IT-NEB-CV.inp
|
||||
2gly_IT-NEB-CV-res.inp
|
||||
# analytic electrostatic in Fist
|
||||
2gly_IT-NEB-CV.inp
|
||||
2gly_IT-NEB-CV-res.inp
|
||||
NEB-MIXED.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
NEB-MIXED.inp
|
||||
2gly_IT-NEB-CV.inp
|
||||
2gly_IT-NEB-CV-res.inp
|
||||
# Numerical changes due to new implementation of 14 nonboned terms
|
||||
2gly_IT-NEB-CV.inp
|
||||
2gly_IT-NEB-CV-res.inp
|
||||
# numerics after patch 0006
|
||||
2gly_IT-NEB-CV.inp
|
||||
2gly_IT-NEB-CV-res.inp
|
||||
NEB-MIXED.inp
|
||||
#numerics
|
||||
2gly_DIIS-SD-2.inp
|
||||
# Enable Band (NEB) runs using the core-shell model
|
||||
2gly_IT-NEB-CV-res.inp
|
||||
# Bug fix
|
||||
2gly_IT-NEB-CV-res.inp
|
||||
# Numerics
|
||||
UO2-2x2x2-CI-NEB-core-shell.inp
|
||||
UO2-2x2x2-CI-NEB-core-shell-res.inp
|
||||
# Atomic energy and stress properties
|
||||
2gly_IT-NEB-CV.inp
|
||||
# Atomic energy and stress properties
|
||||
2gly_IT-NEB-CV-res.inp
|
||||
# Atomic energy and stress properties
|
||||
UO2-2x2x2-CI-NEB-core-shell.inp
|
||||
# Atomic energy and stress properties
|
||||
UO2-2x2x2-CI-NEB-core-shell-res.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
2gly_IT-NEB-CV.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
2gly_IT-NEB-CV-res.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
2gly_IT-NEB-CV.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
2gly_IT-NEB-CV-res.inp
|
||||
# more numerics
|
||||
2gly_IT-NEB-CV-res.inp
|
||||
2gly_IT-NEB-CV.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
2gly_IT-NEB-CV.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
2gly_IT-NEB-CV-res.inp
|
||||
#
|
||||
NEB-MIXED.inp
|
||||
#
|
||||
2gly_IT-NEB-CV.inp
|
||||
#
|
||||
2gly_IT-NEB-CV-res.inp
|
||||
#
|
||||
UO2-2x2x2-CI-NEB-core-shell.inp
|
||||
#
|
||||
UO2-2x2x2-CI-NEB-core-shell-res.inp
|
||||
#improvement of bfgs and curvy steps
|
||||
2gly_IT-NEB-CV.inp
|
||||
#improvement of bfgs and curvy steps
|
||||
2gly_IT-NEB-CV-res.inp
|
||||
# Numerics: OpenMP parallelisation of Fist nonbonded interactions
|
||||
NEB-MIXED.inp
|
||||
UO2-2x2x2-CI-NEB-core-shell.inp
|
||||
UO2-2x2x2-CI-NEB-core-shell-res.inp
|
||||
|
|
@ -1,77 +0,0 @@
|
|||
#
|
||||
# add files to be reset here
|
||||
#
|
||||
#
|
||||
#
|
||||
h2o_pint.inp
|
||||
#
|
||||
h2o_pint.inp
|
||||
#
|
||||
h2o_pint.inp
|
||||
#
|
||||
h2o_pint.inp
|
||||
#
|
||||
h2o_pint.inp
|
||||
#
|
||||
h2o_pint.inp
|
||||
#
|
||||
h2o_pint_fist.inp
|
||||
#
|
||||
h2o_pint.inp
|
||||
#
|
||||
h2o_pint.inp
|
||||
# ASPC reset
|
||||
h2o_pint.inp
|
||||
#NL PP rewrite
|
||||
h2o_pint.inp
|
||||
# New initial guess ATOMIC
|
||||
h2o_pint.inp
|
||||
# helium-related changes
|
||||
h2o_pint.inp
|
||||
h2o_pint_fist.inp
|
||||
# Update of atomic weights
|
||||
h2o_pint.inp
|
||||
h2o_pint_fist.inp
|
||||
water-in-helium.inp
|
||||
# 2010-07-14 default helium sampling scheme changed
|
||||
helium-only.inp
|
||||
water-in-helium.inp
|
||||
#
|
||||
h2o_pint.inp
|
||||
h2o_pint_fist.inp
|
||||
h2o_pint_fist_r.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
w512_pint_nose.inp
|
||||
w512_pint_gle.inp
|
||||
# 2010-10-12 'rotation state' of He particles restored after presampling now
|
||||
helium-only.inp
|
||||
water-in-helium.inp
|
||||
# 2010-10-14 wavefunction restart from *-RESTART.wfn files left by the previous run (should be overwritten)
|
||||
h2o_pint_qs_nose_restart.inp
|
||||
# numerics after patch 0006
|
||||
w512_pint_gle.inp
|
||||
#
|
||||
h2o_pint_qs_nve.inp
|
||||
#
|
||||
h2o_pint_qs_nose.inp
|
||||
#
|
||||
h2o_pint_qs_nose_restart.inp
|
||||
# wrong test criterion before
|
||||
he32_density.inp
|
||||
# initial centroid velocities: I/O bug fixed, rescaling added, default behavior changed
|
||||
centroid_velocity_init.inp
|
||||
#
|
||||
w512_pint_nose.inp
|
||||
#
|
||||
w512_pint_gle.inp
|
||||
# Numerics: OpenMP parallelisation of Fist nonbonded interactions
|
||||
w512_pint_nose.inp
|
||||
w512_pint_gle.inp
|
||||
#
|
||||
# Independant number of helium environments from number of processors
|
||||
he32_density.inp
|
||||
he32_only.inp
|
||||
he32_only_restart.inp
|
||||
water-in-helium.inp_
|
||||
water-in-helium-lastforce.inp
|
||||
water-in-helium-restart.inp
|
||||
|
|
@ -1,77 +0,0 @@
|
|||
#
|
||||
# add files to be reset here
|
||||
#
|
||||
#
|
||||
#
|
||||
h2o_pint.inp
|
||||
#
|
||||
h2o_pint.inp
|
||||
#
|
||||
h2o_pint.inp
|
||||
#
|
||||
h2o_pint.inp
|
||||
#
|
||||
h2o_pint.inp
|
||||
#
|
||||
h2o_pint.inp
|
||||
#
|
||||
h2o_pint_fist.inp
|
||||
#
|
||||
h2o_pint.inp
|
||||
#
|
||||
h2o_pint.inp
|
||||
# ASPC reset
|
||||
h2o_pint.inp
|
||||
#NL PP rewrite
|
||||
h2o_pint.inp
|
||||
# New initial guess ATOMIC
|
||||
h2o_pint.inp
|
||||
# helium-related changes
|
||||
h2o_pint.inp
|
||||
h2o_pint_fist.inp
|
||||
# Update of atomic weights
|
||||
h2o_pint.inp
|
||||
h2o_pint_fist.inp
|
||||
water-in-helium.inp
|
||||
# 2010-07-14 default helium sampling scheme changed
|
||||
helium-only.inp
|
||||
water-in-helium.inp
|
||||
#
|
||||
h2o_pint.inp
|
||||
h2o_pint_fist.inp
|
||||
h2o_pint_fist_r.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
w512_pint_nose.inp
|
||||
w512_pint_gle.inp
|
||||
# 2010-10-12 'rotation state' of He particles restored after presampling now
|
||||
helium-only.inp
|
||||
water-in-helium.inp
|
||||
# 2010-10-14 wavefunction restart from *-RESTART.wfn files left by the previous run (should be overwritten)
|
||||
h2o_pint_qs_nose_restart.inp
|
||||
# numerics after patch 0006
|
||||
w512_pint_gle.inp
|
||||
#
|
||||
h2o_pint_qs_nve.inp
|
||||
#
|
||||
h2o_pint_qs_nose.inp
|
||||
#
|
||||
h2o_pint_qs_nose_restart.inp
|
||||
# wrong test criterion before
|
||||
he32_density.inp
|
||||
# initial centroid velocities: I/O bug fixed, rescaling added, default behavior changed
|
||||
centroid_velocity_init.inp
|
||||
#
|
||||
w512_pint_nose.inp
|
||||
#
|
||||
w512_pint_gle.inp
|
||||
# Numerics: OpenMP parallelisation of Fist nonbonded interactions
|
||||
w512_pint_nose.inp
|
||||
w512_pint_gle.inp
|
||||
#
|
||||
# Independant number of helium environments from number of processors
|
||||
he32_density.inp
|
||||
he32_only.inp
|
||||
he32_only_restart.inp
|
||||
water-in-helium.inp_
|
||||
water-in-helium-lastforce.inp
|
||||
water-in-helium-restart.inp
|
||||
|
|
@ -1,32 +0,0 @@
|
|||
#
|
||||
wdim_scc.inp
|
||||
wdim_nonscc.inp
|
||||
# new coordinates
|
||||
wdim_scc.inp
|
||||
wdim_nonscc.inp
|
||||
wdimmc_scc.inp
|
||||
wdimmc_nonscc.inp
|
||||
epc_1.inp
|
||||
epc_2.inp
|
||||
epc_3.inp
|
||||
epc_4.inp
|
||||
# debug forces
|
||||
wdim_scc.inp
|
||||
wdim_nonscc.inp
|
||||
epc_1.inp
|
||||
epc_2.inp
|
||||
epc_3.inp
|
||||
epc_4.inp
|
||||
#undef value access
|
||||
epc_1.inp
|
||||
epc_2.inp
|
||||
epc_3.inp
|
||||
epc_4.inp
|
||||
# debug parallel
|
||||
wdim_scc.inp
|
||||
wdim_nonscc.inp
|
||||
epc_1.inp
|
||||
epc_2.inp
|
||||
epc_3.inp
|
||||
epc_4.inp
|
||||
|
||||
|
|
@ -1,463 +0,0 @@
|
|||
#
|
||||
#
|
||||
Ar-qmmm.inp
|
||||
#
|
||||
H2O-qmmm-gauss-1.inp
|
||||
#
|
||||
H2O-qmmm-gauss-10.inp
|
||||
# numerical diifferences after reorganizing BFGS
|
||||
H2O-qmmm-none-1.inp
|
||||
# New spline implementation
|
||||
Ar-qmmm.inp
|
||||
H2O-qmmm-gauss-10.inp
|
||||
H2O-qmmm-gauss-11.inp
|
||||
H2O-qmmm-gauss-12.inp
|
||||
H2O-qmmm-gauss-13.inp
|
||||
H2O-qmmm-gauss-2.inp
|
||||
H2O-qmmm-gauss-3.inp
|
||||
H2O-qmmm-gauss-4.inp
|
||||
H2O-qmmm-gauss-5.inp
|
||||
H2O-qmmm-gauss-6.inp
|
||||
H2O-qmmm-gauss-7.inp
|
||||
H2O-qmmm-gauss-8.inp
|
||||
H2O-qmmm-gauss-9.inp
|
||||
H2O-qmmm-grid-1.inp
|
||||
H2O-qmmm-none-1.inp
|
||||
#reset due to numerics
|
||||
H2O-qmmm-gauss-4.inp
|
||||
H2O-qmmm-none-1.inp
|
||||
#due to bug in fixed_atoms
|
||||
H2O-qmmm-gauss-14.inp
|
||||
H2O-qmmm-gauss-15.inp
|
||||
H2O-qmmm-gauss-16.inp
|
||||
H2O-qmmm-gauss-17.inp
|
||||
H2O-qmmm-gauss-18.inp
|
||||
#new geoopt defaults
|
||||
H2O-qmmm-gauss-14.inp
|
||||
#
|
||||
H2O-qmmm-gauss-4.inp
|
||||
#
|
||||
H2O-qmmm-gauss-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-11.inp
|
||||
#
|
||||
H2O-qmmm-gauss-13.inp
|
||||
#
|
||||
H2O-qmmm-none-1.inp
|
||||
#
|
||||
Ar-qmmm.inp
|
||||
#
|
||||
H2O-qmmm-grid-1.inp
|
||||
#
|
||||
H2O-qmmm-gauss-4.inp
|
||||
#
|
||||
Ar-qmmm.inp
|
||||
#
|
||||
H2O-qmmm-gauss-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-4.inp
|
||||
#
|
||||
H2O-qmmm-none-1.inp
|
||||
#
|
||||
H2O-qmmm-gauss-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-4.inp
|
||||
#
|
||||
H2O-qmmm-gauss-5.inp
|
||||
#
|
||||
H2O-qmmm-none-1.inp
|
||||
H2O-qmmm-gauss-2.inp
|
||||
H2O-qmmm-gauss-5.inp
|
||||
#
|
||||
Ar-qmmm.inp
|
||||
#
|
||||
H2O-qmmm-gauss-1.inp
|
||||
#
|
||||
H2O-qmmm-gauss-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-3.inp
|
||||
#
|
||||
H2O-qmmm-gauss-4.inp
|
||||
#
|
||||
H2O-qmmm-gauss-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-6.inp
|
||||
#
|
||||
H2O-qmmm-gauss-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-8.inp
|
||||
#
|
||||
H2O-qmmm-gauss-9.inp
|
||||
#
|
||||
H2O-qmmm-gauss-10.inp
|
||||
#
|
||||
H2O-qmmm-gauss-11.inp
|
||||
#
|
||||
H2O-qmmm-gauss-12.inp
|
||||
#
|
||||
H2O-qmmm-gauss-13.inp
|
||||
#
|
||||
H2O-qmmm-none-1.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14.inp
|
||||
#
|
||||
H2O-qmmm-gauss-15.inp
|
||||
#
|
||||
H2O-qmmm-gauss-16.inp
|
||||
#
|
||||
H2O-qmmm-gauss-17.inp
|
||||
#
|
||||
H2O-qmmm-gauss-18.inp
|
||||
#
|
||||
H2O-qmmm-gauss-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-3.inp
|
||||
#
|
||||
H2O-qmmm-gauss-4.inp
|
||||
#
|
||||
H2O-qmmm-gauss-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-6.inp
|
||||
#
|
||||
H2O-qmmm-gauss-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-8.inp
|
||||
#
|
||||
H2O-qmmm-gauss-9.inp
|
||||
#
|
||||
H2O-qmmm-none-1.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14.inp
|
||||
#
|
||||
H2O-qmmm-gauss-16.inp
|
||||
#
|
||||
H2O-qmmm-gauss-18.inp
|
||||
#
|
||||
H2O-qmmm-gauss-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-3.inp
|
||||
#
|
||||
H2O-qmmm-gauss-4.inp
|
||||
#
|
||||
H2O-qmmm-gauss-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-6.inp
|
||||
#
|
||||
H2O-qmmm-gauss-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-8.inp
|
||||
#
|
||||
H2O-qmmm-gauss-9.inp
|
||||
#
|
||||
H2O-qmmm-none-1.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14.inp
|
||||
#
|
||||
H2O-qmmm-gauss-16.inp
|
||||
#
|
||||
H2O-qmmm-gauss-18.inp
|
||||
#
|
||||
H2O-qmmm-gauss-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-3.inp
|
||||
#
|
||||
H2O-qmmm-gauss-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-6.inp
|
||||
#
|
||||
H2O-qmmm-gauss-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-8.inp
|
||||
#
|
||||
H2O-qmmm-gauss-9.inp
|
||||
#
|
||||
H2O-qmmm-gauss-10.inp
|
||||
#
|
||||
H2O-qmmm-gauss-12.inp
|
||||
#
|
||||
H2O-qmmm-gauss-13.inp
|
||||
#
|
||||
Ar-qmmm.inp
|
||||
#
|
||||
Ar-qmmm.inp
|
||||
#
|
||||
Ar-qmmm.inp
|
||||
#
|
||||
Ar-qmmm.inp
|
||||
#
|
||||
H2O-qmmm-gauss-1.inp
|
||||
#
|
||||
Ar-qmmm.inp
|
||||
#
|
||||
H2O-qmmm-gauss-1.inp
|
||||
#
|
||||
H2O-qmmm-gauss-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-3.inp
|
||||
#
|
||||
H2O-qmmm-gauss-4.inp
|
||||
#
|
||||
H2O-qmmm-gauss-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-6.inp
|
||||
#
|
||||
H2O-qmmm-gauss-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-8.inp
|
||||
#
|
||||
H2O-qmmm-gauss-9.inp
|
||||
#
|
||||
H2O-qmmm-gauss-10.inp
|
||||
#
|
||||
H2O-qmmm-gauss-12.inp
|
||||
#
|
||||
H2O-qmmm-gauss-13.inp
|
||||
#
|
||||
H2O-qmmm-none-1.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14.inp
|
||||
#
|
||||
H2O-qmmm-gauss-18.inp
|
||||
#
|
||||
Ar-qmmm.inp
|
||||
#
|
||||
H2O-qmmm-gauss-1.inp
|
||||
#
|
||||
H2O-qmmm-gauss-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-3.inp
|
||||
#
|
||||
H2O-qmmm-gauss-4.inp
|
||||
#
|
||||
H2O-qmmm-gauss-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-6.inp
|
||||
#
|
||||
H2O-qmmm-gauss-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-8.inp
|
||||
#
|
||||
H2O-qmmm-gauss-9.inp
|
||||
#
|
||||
H2O-qmmm-gauss-10.inp
|
||||
#
|
||||
H2O-qmmm-gauss-12.inp
|
||||
#
|
||||
H2O-qmmm-gauss-13.inp
|
||||
#
|
||||
H2O-qmmm-none-1.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14.inp
|
||||
#
|
||||
H2O-qmmm-gauss-18.inp
|
||||
# CODATA 2006
|
||||
Ar-qmmm.inp
|
||||
H2O-qmmm-gauss-10.inp
|
||||
H2O-qmmm-gauss-11.inp
|
||||
H2O-qmmm-gauss-12.inp
|
||||
H2O-qmmm-gauss-13.inp
|
||||
H2O-qmmm-gauss-14.inp
|
||||
H2O-qmmm-gauss-15.inp
|
||||
H2O-qmmm-gauss-16.inp
|
||||
H2O-qmmm-gauss-17.inp
|
||||
H2O-qmmm-gauss-18.inp
|
||||
H2O-qmmm-gauss-1.inp
|
||||
H2O-qmmm-gauss-2.inp
|
||||
H2O-qmmm-gauss-3.inp
|
||||
H2O-qmmm-gauss-4.inp
|
||||
H2O-qmmm-gauss-5.inp
|
||||
H2O-qmmm-gauss-6.inp
|
||||
H2O-qmmm-gauss-7.inp
|
||||
H2O-qmmm-gauss-8.inp
|
||||
H2O-qmmm-gauss-9.inp
|
||||
H2O-qmmm-none-1.inp
|
||||
#
|
||||
Ar-qmmm.inp
|
||||
#
|
||||
H2O-qmmm-gauss-1.inp
|
||||
#
|
||||
H2O-qmmm-gauss-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-3.inp
|
||||
#
|
||||
H2O-qmmm-gauss-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-6.inp
|
||||
#
|
||||
H2O-qmmm-gauss-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-8.inp
|
||||
#
|
||||
H2O-qmmm-gauss-9.inp
|
||||
#
|
||||
H2O-qmmm-gauss-10.inp
|
||||
#
|
||||
H2O-qmmm-gauss-12.inp
|
||||
#
|
||||
H2O-qmmm-gauss-13.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14.inp
|
||||
#
|
||||
H2O-qmmm-gauss-15.inp
|
||||
#
|
||||
H2O-qmmm-gauss-16.inp
|
||||
#
|
||||
H2O-qmmm-gauss-17.inp
|
||||
#
|
||||
H2O-qmmm-gauss-18.inp
|
||||
# constant rootpi corrected
|
||||
H2O-qmmm-gauss-3.inp
|
||||
H2O-qmmm-gauss-9.inp
|
||||
H2O-qmmm-gauss-10.inp
|
||||
H2O-qmmm-gauss-11.inp
|
||||
H2O-qmmm-gauss-12.inp
|
||||
H2O-qmmm-gauss-13.inp
|
||||
# more numerics rootpi
|
||||
H2O-qmmm-gauss-1.inp
|
||||
# more numerics: NAG
|
||||
Ar-qmmm.inp
|
||||
# ASPC reset
|
||||
H2O-qmmm-gauss-4.inp
|
||||
# ASPC reset
|
||||
H2O-qmmm-gauss-14.inp
|
||||
# ASPC reset
|
||||
H2O-qmmm-gauss-16.inp
|
||||
# ASPC reset
|
||||
H2O-qmmm-gauss-17.inp
|
||||
# ASPC reset
|
||||
H2O-qmmm-gauss-18.inp
|
||||
# New initial guess ATOMIC
|
||||
H2O-qmmm-gauss-4.inp
|
||||
# New initial guess ATOMIC
|
||||
H2O-qmmm-none-1.inp
|
||||
# FFTW changes
|
||||
Ar-qmmm.inp
|
||||
# reset for FFT patch
|
||||
Ar-qmmm.inp
|
||||
#
|
||||
Ar-qmmm.inp
|
||||
# speedup changes for core_ppl
|
||||
Ar-qmmm.inp
|
||||
# bug fix
|
||||
H2O-qmmm-gauss-11.inp
|
||||
H2O-qmmm-gauss-4.inp
|
||||
H2O-qmmm-none-1.inp
|
||||
# FFTW3 now plans to use SSE by default
|
||||
Ar-qmmm.inp
|
||||
# fm to dbcsr
|
||||
Ar-qmmm.inp
|
||||
# analytic electrostatic in Fist
|
||||
H2O-qmmm-gauss-10.inp
|
||||
H2O-qmmm-gauss-13.inp
|
||||
H2O-qmmm-gauss-14.inp
|
||||
H2O-qmmm-gauss-15.inp
|
||||
H2O-qmmm-gauss-16.inp
|
||||
H2O-qmmm-gauss-17.inp
|
||||
H2O-qmmm-gauss-18.inp
|
||||
H2O-qmmm-gauss-2.inp
|
||||
H2O-qmmm-gauss-3.inp
|
||||
H2O-qmmm-gauss-5.inp
|
||||
H2O-qmmm-gauss-6.inp
|
||||
H2O-qmmm-gauss-7.inp
|
||||
H2O-qmmm-gauss-9.inp
|
||||
H2O-qmmm-none-1.inp
|
||||
# Update of atomic weights
|
||||
H2O-qmmm-gauss-2.inp
|
||||
H2O-qmmm-gauss-3.inp
|
||||
H2O-qmmm-gauss-5.inp
|
||||
H2O-qmmm-gauss-6.inp
|
||||
H2O-qmmm-gauss-7.inp
|
||||
H2O-qmmm-gauss-8.inp
|
||||
H2O-qmmm-gauss-9.inp
|
||||
H2O-qmmm-gauss-10.inp
|
||||
H2O-qmmm-gauss-12.inp
|
||||
H2O-qmmm-gauss-13.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
H2O-qmmm-gauss-3.inp
|
||||
H2O-qmmm-gauss-7.inp
|
||||
H2O-qmmm-gauss-9.inp
|
||||
H2O-qmmm-none-1.inp
|
||||
# Numerics differences due to different distribution
|
||||
H2O-qmmm-gauss-2.inp
|
||||
# Numerics differences due to different distribution
|
||||
H2O-qmmm-gauss-5.inp
|
||||
# reset few regs w.r.t. several different compilers
|
||||
Ar-qmmm.inp
|
||||
#
|
||||
H2O-qmmm-gauss-1.inp
|
||||
#
|
||||
H2O-qmmm-gauss-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-3.inp
|
||||
#
|
||||
H2O-qmmm-gauss-4.inp
|
||||
#
|
||||
H2O-qmmm-gauss-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-6.inp
|
||||
#
|
||||
H2O-qmmm-gauss-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-8.inp
|
||||
#
|
||||
H2O-qmmm-gauss-9.inp
|
||||
#
|
||||
H2O-qmmm-gauss-10.inp
|
||||
#
|
||||
H2O-qmmm-gauss-11.inp
|
||||
#
|
||||
H2O-qmmm-gauss-12.inp
|
||||
#
|
||||
H2O-qmmm-gauss-13.inp
|
||||
#
|
||||
H2O-qmmm-none-1.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14.inp
|
||||
#
|
||||
H2O-qmmm-gauss-15.inp
|
||||
#
|
||||
H2O-qmmm-gauss-16.inp
|
||||
#
|
||||
H2O-qmmm-gauss-17.inp
|
||||
#
|
||||
H2O-qmmm-gauss-18.inp
|
||||
#
|
||||
H2O-qmmm-gauss-19.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
H2O-qmmm-gauss-4.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
H2O-qmmm-gauss-11.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
H2O-qmmm-none-1.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
H2O-qmmm-gauss-15.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
H2O-qmmm-gauss-4.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
H2O-qmmm-gauss-11.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
H2O-qmmm-none-1.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
H2O-qmmm-gauss-15.inp
|
||||
# reset numerics
|
||||
H2O-qmmm-none-force-mixing-1.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
H2O-qmmm-gauss-4.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
H2O-qmmm-gauss-11.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
H2O-qmmm-none-1.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
H2O-qmmm-gauss-15.inp
|
||||
#
|
||||
H2O-qmmm-gauss-force-mixing-1.inp
|
||||
H2O-qmmm-none-force-mixing-1.inp
|
||||
# Numerics due to changed BFGS model Hessian
|
||||
H2O-qmmm-gauss-4.inp
|
||||
H2O-qmmm-gauss-11.inp
|
||||
H2O-qmmm-none-1.inp
|
||||
H2O-qmmm-gauss-15.inp
|
||||
#
|
||||
H2O-qmmm-gauss-force-mixing-1.inp
|
||||
|
|
@ -1,271 +0,0 @@
|
|||
#
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-3.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-4.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-6.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-8.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-9.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-10.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-11.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-13.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-14.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-15.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-16.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-17.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-18.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-3.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-4.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-6.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-8.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-9.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-10.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-11.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-12.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-13.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-14.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-15.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-16.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-17.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-18.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-3.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-4.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-6.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-8.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-9.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-10.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-11.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-12.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-13.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-14.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-15.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-16.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-17.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-18.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-3.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-4.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-6.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-8.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-9.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-10.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-11.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-12.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-13.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-14.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-15.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-16.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-17.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-18.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-3.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-4.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-6.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-8.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-9.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-10.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-11.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-12.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-13.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-14.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-15.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-16.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-17.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-18.inp
|
||||
# CODATA 2006
|
||||
H2O-qmmm-gauss-14-geep-10.inp
|
||||
H2O-qmmm-gauss-14-geep-11.inp
|
||||
H2O-qmmm-gauss-14-geep-12.inp
|
||||
H2O-qmmm-gauss-14-geep-13.inp
|
||||
H2O-qmmm-gauss-14-geep-14.inp
|
||||
H2O-qmmm-gauss-14-geep-15.inp
|
||||
H2O-qmmm-gauss-14-geep-16.inp
|
||||
H2O-qmmm-gauss-14-geep-17.inp
|
||||
H2O-qmmm-gauss-14-geep-18.inp
|
||||
H2O-qmmm-gauss-14-geep-2.inp
|
||||
H2O-qmmm-gauss-14-geep-3.inp
|
||||
H2O-qmmm-gauss-14-geep-4.inp
|
||||
H2O-qmmm-gauss-14-geep-5.inp
|
||||
H2O-qmmm-gauss-14-geep-6.inp
|
||||
H2O-qmmm-gauss-14-geep-7.inp
|
||||
H2O-qmmm-gauss-14-geep-8.inp
|
||||
H2O-qmmm-gauss-14-geep-9.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-3.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-4.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-6.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-8.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-9.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-10.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-11.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-12.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-13.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-14.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-15.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-16.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-17.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-18.inp
|
||||
# constant rootpi corrected
|
||||
H2O-qmmm-gauss-14-geep-2.inp
|
||||
H2O-qmmm-gauss-14-geep-3.inp
|
||||
H2O-qmmm-gauss-14-geep-4.inp
|
||||
H2O-qmmm-gauss-14-geep-5.inp
|
||||
H2O-qmmm-gauss-14-geep-6.inp
|
||||
H2O-qmmm-gauss-14-geep-7.inp
|
||||
H2O-qmmm-gauss-14-geep-8.inp
|
||||
H2O-qmmm-gauss-14-geep-9.inp
|
||||
H2O-qmmm-gauss-14-geep-10.inp
|
||||
H2O-qmmm-gauss-14-geep-11.inp
|
||||
H2O-qmmm-gauss-14-geep-12.inp
|
||||
H2O-qmmm-gauss-14-geep-13.inp
|
||||
H2O-qmmm-gauss-14-geep-14.inp
|
||||
H2O-qmmm-gauss-14-geep-15.inp
|
||||
H2O-qmmm-gauss-14-geep-16.inp
|
||||
H2O-qmmm-gauss-14-geep-17.inp
|
||||
H2O-qmmm-gauss-14-geep-18.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-3.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-6.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-8.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-9.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-10.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-11.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-12.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-13.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-14.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-15.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-16.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-17.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-18.inp
|
||||
|
|
@ -1,216 +0,0 @@
|
|||
#
|
||||
H2O-qmmm-gauss-14-geep-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-3.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-4.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-6.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-8.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-9.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-10.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-11.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-12.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-13.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-14.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-15.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-16.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-17.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-18.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-3.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-4.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-6.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-8.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-9.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-10.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-11.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-12.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-13.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-14.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-15.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-16.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-17.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-18.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-3.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-4.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-6.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-8.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-9.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-10.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-11.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-12.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-13.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-14.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-15.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-16.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-17.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-18.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-3.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-4.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-6.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-8.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-9.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-10.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-11.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-12.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-13.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-14.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-15.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-16.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-17.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-18.inp
|
||||
# CODATA 2006
|
||||
H2O-qmmm-gauss-14-geep-10.inp
|
||||
H2O-qmmm-gauss-14-geep-11.inp
|
||||
H2O-qmmm-gauss-14-geep-12.inp
|
||||
H2O-qmmm-gauss-14-geep-13.inp
|
||||
H2O-qmmm-gauss-14-geep-14.inp
|
||||
H2O-qmmm-gauss-14-geep-15.inp
|
||||
H2O-qmmm-gauss-14-geep-16.inp
|
||||
H2O-qmmm-gauss-14-geep-17.inp
|
||||
H2O-qmmm-gauss-14-geep-18.inp
|
||||
H2O-qmmm-gauss-14-geep-2.inp
|
||||
H2O-qmmm-gauss-14-geep-3.inp
|
||||
H2O-qmmm-gauss-14-geep-4.inp
|
||||
H2O-qmmm-gauss-14-geep-5.inp
|
||||
H2O-qmmm-gauss-14-geep-6.inp
|
||||
H2O-qmmm-gauss-14-geep-7.inp
|
||||
H2O-qmmm-gauss-14-geep-8.inp
|
||||
H2O-qmmm-gauss-14-geep-9.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-2.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-3.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-4.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-5.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-6.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-8.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-9.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-10.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-11.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-12.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-13.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-14.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-15.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-16.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-17.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-18.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-7.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-4.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-6.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-8.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-10.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-11.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-12.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-13.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-14.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-15.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-16.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-17.inp
|
||||
#
|
||||
H2O-qmmm-gauss-14-geep-18.inp
|
||||
|
|
@ -1,614 +0,0 @@
|
|||
#
|
||||
#
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
#
|
||||
C4H10-qmmm-grid-8.inp
|
||||
#
|
||||
C11H24-qmmm-gauss-0.inp
|
||||
#
|
||||
sio2-qmmm-gauss-1.inp
|
||||
#
|
||||
sio2-qmmm-gauss-3.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
# numerical diifferences after reorganizing BFGS
|
||||
C4H10-qmmm-gauss-10.inp
|
||||
C4H10-qmmm-gauss-2.inp
|
||||
C4H10-qmmm-gauss-9.inp
|
||||
# New spline implementation
|
||||
C4H10-qmmm-gauss-10.inp
|
||||
C4H10-qmmm-gauss-11.inp
|
||||
C4H10-qmmm-gauss-2.inp
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
C4H10-qmmm-gauss-9.inp
|
||||
C4H10-qmmm-grid-8.inp
|
||||
sio2-qmmm-gauss-1.inp
|
||||
sio2-qmmm-gauss-2.inp
|
||||
#reset due to the new test_type scheme
|
||||
C11H24-qmmm-gauss-0.inp
|
||||
#reset due to numerics
|
||||
C11H24-qmmm-gauss-0.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
# new parallel scheme for QM/MM
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
# improved parallel scheme for qm/mm. numerical reset
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
# more complains from the regtester
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-0.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-1.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-2.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
#
|
||||
C4H10-qmmm-grid-8.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-9.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-10.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-11.inp
|
||||
#
|
||||
C11H24-qmmm-gauss-0.inp
|
||||
#
|
||||
sio2-qmmm-gauss-1.inp
|
||||
#
|
||||
sio2-qmmm-gauss-2.inp
|
||||
#
|
||||
sio2-qmmm-gauss-3.inp
|
||||
#
|
||||
constr.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-12.inp
|
||||
#
|
||||
constr_hb_mm.inp
|
||||
#
|
||||
constr_hb_qm.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
#
|
||||
C4H10-qmmm-grid-8.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
#
|
||||
C4H10-qmmm-grid-8.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
#
|
||||
C4H10-qmmm-grid-8.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-12.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-12.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
# DFTB update
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
# bug fix in clean bends
|
||||
constr_hb_mm.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-0.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-1.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-2.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-9.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-10.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-11.inp
|
||||
#
|
||||
C11H24-qmmm-gauss-0.inp
|
||||
#
|
||||
sio2-qmmm-gauss-1.inp
|
||||
#
|
||||
sio2-qmmm-gauss-2.inp
|
||||
#
|
||||
sio2-qmmm-gauss-3.inp
|
||||
#
|
||||
constr.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-12.inp
|
||||
#
|
||||
constr_hb_mm.inp
|
||||
#
|
||||
constr_hb_qm.inp
|
||||
#
|
||||
water_3_dist.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
#
|
||||
constr.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-12.inp
|
||||
#
|
||||
constr_hb_mm.inp
|
||||
#
|
||||
constr_hb_qm.inp
|
||||
#
|
||||
water_3_dist.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
#
|
||||
constr.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-12.inp
|
||||
#
|
||||
constr_hb_mm.inp
|
||||
#
|
||||
constr_hb_qm.inp
|
||||
#
|
||||
water_3_dist.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
#
|
||||
sio2-qmmm-gauss-1.inp
|
||||
#
|
||||
sio2-qmmm-gauss-2.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-12.inp
|
||||
#
|
||||
constr_hb_mm.inp
|
||||
#
|
||||
constr_hb_qm.inp
|
||||
#
|
||||
water_3_dist.inp
|
||||
# more numerically stable spline generation
|
||||
sio2-qmmm-gauss-1.inp
|
||||
sio2-qmmm-gauss-2.inp
|
||||
# change in definition for MT cutoff
|
||||
sio2-qmmm-gauss-3.inp
|
||||
#
|
||||
sio2-qmmm-gauss-3.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-0.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-1.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-2.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-9.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-10.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-11.inp
|
||||
#
|
||||
C11H24-qmmm-gauss-0.inp
|
||||
#
|
||||
sio2-qmmm-gauss-1.inp
|
||||
#
|
||||
sio2-qmmm-gauss-2.inp
|
||||
#
|
||||
sio2-qmmm-gauss-3.inp
|
||||
#
|
||||
constr.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-12.inp
|
||||
#
|
||||
constr_hb_mm.inp
|
||||
#
|
||||
constr_hb_qm.inp
|
||||
#
|
||||
water_3_dist.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-0.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-1.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-2.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-9.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-10.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-11.inp
|
||||
#
|
||||
C11H24-qmmm-gauss-0.inp
|
||||
#
|
||||
sio2-qmmm-gauss-1.inp
|
||||
#
|
||||
sio2-qmmm-gauss-2.inp
|
||||
#
|
||||
sio2-qmmm-gauss-3.inp
|
||||
#
|
||||
constr.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-12.inp
|
||||
#
|
||||
constr_hb_mm.inp
|
||||
#
|
||||
constr_hb_qm.inp
|
||||
#
|
||||
water_3_dist.inp
|
||||
# CODATA 2006
|
||||
C11H24-qmmm-gauss-0.inp
|
||||
C4H10-qmmm-gauss-0.inp
|
||||
C4H10-qmmm-gauss-10.inp
|
||||
C4H10-qmmm-gauss-11.inp
|
||||
C4H10-qmmm-gauss-12.inp
|
||||
C4H10-qmmm-gauss-1.inp
|
||||
C4H10-qmmm-gauss-2.inp
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
C4H10-qmmm-gauss-9.inp
|
||||
constr_hb_mm.inp
|
||||
constr_hb_qm.inp
|
||||
constr.inp
|
||||
sio2-qmmm-gauss-1.inp
|
||||
sio2-qmmm-gauss-2.inp
|
||||
sio2-qmmm-gauss-3.inp
|
||||
water_3_dist.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-0.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-1.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-2.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-9.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-10.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-11.inp
|
||||
#
|
||||
C11H24-qmmm-gauss-0.inp
|
||||
#
|
||||
sio2-qmmm-gauss-1.inp
|
||||
#
|
||||
sio2-qmmm-gauss-2.inp
|
||||
#
|
||||
sio2-qmmm-gauss-3.inp
|
||||
#
|
||||
constr.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-12.inp
|
||||
#
|
||||
constr_hb_mm.inp
|
||||
#
|
||||
constr_hb_qm.inp
|
||||
#
|
||||
water_3_dist.inp
|
||||
# eps0
|
||||
sio2-qmmm-gauss-1.inp
|
||||
sio2-qmmm-gauss-2.inp
|
||||
# constant rootpi corrected
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
sio2-qmmm-gauss-1.inp
|
||||
sio2-qmmm-gauss-2.inp
|
||||
sio2-qmmm-gauss-3.inp
|
||||
C4H10-qmmm-gauss-12.inp
|
||||
constr_hb_mm.inp
|
||||
constr_hb_qm.inp
|
||||
# corrected build of ppnl lists
|
||||
C4H10-qmmm-gauss-0.inp
|
||||
# numerics
|
||||
constr_hb_mm.inp
|
||||
constr_hb_qm.inp
|
||||
# ASPC reset
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
# ASPC reset
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
# ASPC reset
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
# ASPC reset
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
# ASPC reset
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
# ASPC reset
|
||||
C4H10-qmmm-gauss-12.inp
|
||||
# ASPC reset
|
||||
water_3_dist.inp
|
||||
#NL PP rewrite
|
||||
C11H24-qmmm-gauss-0.inp
|
||||
C4H10-qmmm-gauss-0.inp
|
||||
C4H10-qmmm-gauss-11.inp
|
||||
C4H10-qmmm-gauss-1.inp
|
||||
constr_hb_mm.inp
|
||||
constr_hb_qm.inp
|
||||
constr.inp
|
||||
sio2-qmmm-gauss-1.inp
|
||||
sio2-qmmm-gauss-2.inp
|
||||
sio2-qmmm-gauss-3.inp
|
||||
# New initial guess ATOMIC
|
||||
sio2-qmmm-gauss-1.inp
|
||||
# New initial guess ATOMIC
|
||||
sio2-qmmm-gauss-2.inp
|
||||
# New initial guess ATOMIC
|
||||
sio2-qmmm-gauss-3.inp
|
||||
# bug fix
|
||||
sio2-qmmm-gauss-1.inp
|
||||
sio2-qmmm-gauss-2.inp
|
||||
# analytic electrostatic in Fist
|
||||
C11H24-qmmm-gauss-0.inp
|
||||
C4H10-qmmm-gauss-10.inp
|
||||
C4H10-qmmm-gauss-11.inp
|
||||
C4H10-qmmm-gauss-12.inp
|
||||
C4H10-qmmm-gauss-2.inp
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
C4H10-qmmm-gauss-9.inp
|
||||
constr_hb_mm.inp
|
||||
constr_hb_qm.inp
|
||||
constr.inp
|
||||
sio2-qmmm-gauss-1.inp
|
||||
sio2-qmmm-gauss-2.inp
|
||||
# Update of atomic weights
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
C4H10-qmmm-gauss-12.inp
|
||||
constr_hb_mm.inp
|
||||
constr_hb_qm.inp
|
||||
water_3_dist.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
sio2-qmmm-gauss-1.inp
|
||||
sio2-qmmm-gauss-2.inp
|
||||
# Numerics differences due to different distribution
|
||||
C4H10-qmmm-gauss-12.inp
|
||||
# more numerics
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-12.inp
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
C4H10-qmmm-gauss-9.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-0.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-1.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-2.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-9.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-10.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-11.inp
|
||||
#
|
||||
C11H24-qmmm-gauss-0.inp
|
||||
#
|
||||
sio2-qmmm-gauss-1.inp
|
||||
#
|
||||
sio2-qmmm-gauss-2.inp
|
||||
#
|
||||
sio2-qmmm-gauss-3.inp
|
||||
#
|
||||
constr.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-12.inp
|
||||
#
|
||||
constr_hb_mm.inp
|
||||
#
|
||||
constr_hb_qm.inp
|
||||
#
|
||||
water_3_dist.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
C4H10-qmmm-gauss-2.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
C4H10-qmmm-gauss-9.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
C4H10-qmmm-gauss-10.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
C4H10-qmmm-gauss-11.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
C11H24-qmmm-gauss-0.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
constr.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
C4H10-qmmm-gauss-2.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
C4H10-qmmm-gauss-9.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
C4H10-qmmm-gauss-10.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
C4H10-qmmm-gauss-11.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
C11H24-qmmm-gauss-0.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
constr.inp
|
||||
# reset numerics
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
C4H10-qmmm-gauss-2.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
C4H10-qmmm-gauss-9.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
C4H10-qmmm-gauss-10.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
C4H10-qmmm-gauss-11.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
C11H24-qmmm-gauss-0.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
constr.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
# Numerics due to changed BFGS model Hessian
|
||||
C4H10-qmmm-gauss-2.inp
|
||||
C4H10-qmmm-gauss-9.inp
|
||||
C4H10-qmmm-gauss-10.inp
|
||||
C4H10-qmmm-gauss-11.inp
|
||||
C11H24-qmmm-gauss-0.inp
|
||||
constr.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-2.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-3.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-4.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-5.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-6.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-7.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-9.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-10.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-11.inp
|
||||
#
|
||||
C11H24-qmmm-gauss-0.inp
|
||||
#
|
||||
constr.inp
|
||||
#
|
||||
C4H10-qmmm-gauss-12.inp
|
||||
#
|
||||
constr_hb_mm.inp
|
||||
#
|
||||
constr_hb_qm.inp
|
||||
|
|
@ -1,330 +0,0 @@
|
|||
#
|
||||
#
|
||||
crys_per_qmmm.inp
|
||||
#
|
||||
crys_per_qmmm_anal.inp
|
||||
#
|
||||
crys_per_qmmm_spln.inp
|
||||
#
|
||||
crys_per_qmmm_none.inp
|
||||
# Using the kahan sums in the construction of the DDAPC
|
||||
crys_per_qmmm_anal.inp
|
||||
crys_per_qmmm_spln.inp
|
||||
# ddapc speed improvements
|
||||
crys_per_qmmm_anal.inp
|
||||
# ddapc speed improvements
|
||||
crys_per_qmmm_spln.inp
|
||||
#
|
||||
crys_per_qmmm_anal.inp
|
||||
#
|
||||
crys_per_qmmm_spln.inp
|
||||
# changing the definition of ch_dens
|
||||
acn-conn-1.inp
|
||||
acn-qmmm-re.inp
|
||||
# new parallel scheme for QM/MM
|
||||
acn-conn-1.inp
|
||||
acn-qmmm-re.inp
|
||||
# improved parallel scheme for qm/mm. numerical reset
|
||||
acn-conn-1.inp
|
||||
acn-qmmm-re.inp
|
||||
# bug fix in derivatives of DDAPC
|
||||
crys_per_qmmm_anal.inp
|
||||
crys_per_qmmm_spln.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
#
|
||||
acn-qmmm-re.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
#
|
||||
acn-qmmm-re.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
#
|
||||
crys_per_qmmm_anal.inp
|
||||
#
|
||||
crys_per_qmmm_spln.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
#
|
||||
acn-qmmm-re.inp
|
||||
#
|
||||
crys_per_qmmm_spln.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
#DFTB update
|
||||
acn-conn-1.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
#
|
||||
acn-qmmm-re.inp
|
||||
#
|
||||
crys_per_qmmm.inp
|
||||
#
|
||||
crys_per_qmmm_anal.inp
|
||||
#
|
||||
crys_per_qmmm_spln.inp
|
||||
#
|
||||
crys_per_qmmm_none.inp
|
||||
#
|
||||
acn-qmmm-re.inp
|
||||
#
|
||||
acn-qmmm-re.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
#
|
||||
acn-qmmm-re.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
#
|
||||
acn-qmmm-re.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
#
|
||||
crys_per_qmmm.inp
|
||||
#
|
||||
crys_per_qmmm_anal.inp
|
||||
#
|
||||
crys_per_qmmm_spln.inp
|
||||
#
|
||||
crys_per_qmmm_none.inp
|
||||
#
|
||||
acn-qmmm-re.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
#
|
||||
crys_per_qmmm.inp
|
||||
#
|
||||
crys_per_qmmm_anal.inp
|
||||
#
|
||||
crys_per_qmmm_spln.inp
|
||||
#
|
||||
crys_per_qmmm_none.inp
|
||||
#
|
||||
acn-qmmm-re.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
# CODATA 2006
|
||||
acn-conn-1.inp
|
||||
acn-qmmm-re.inp
|
||||
crys_per_qmmm_anal.inp
|
||||
crys_per_qmmm.inp
|
||||
crys_per_qmmm_none.inp
|
||||
crys_per_qmmm_spln.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
# eps0
|
||||
crys_per_qmmm_anal.inp
|
||||
crys_per_qmmm_spln.inp
|
||||
acn-qmmm-re.inp
|
||||
acn-conn-1.inp
|
||||
wat_nacl.inp
|
||||
# eps0 removed
|
||||
crys_per_qmmm_spln.inp
|
||||
acn-qmmm-re.inp
|
||||
# more numerics for eps0 commit
|
||||
acn-conn-1.inp
|
||||
# constant rootpi corrected
|
||||
crys_per_qmmm_spln.inp
|
||||
wat_nacl.inp
|
||||
# more numerics rootpi
|
||||
crys_per_qmmm_anal.inp
|
||||
# numerics SQRT(pi) -> rootpi and same for oorootpi
|
||||
acn-conn-1.inp
|
||||
# numerics SQRT(pi) -> rootpi and same for oorootpi
|
||||
acn-qmmm-re.inp
|
||||
#
|
||||
acn-qmmm-re.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
#
|
||||
acn-qmmm-re.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
# numerics
|
||||
acn-conn-1.inp
|
||||
#NL PP rewrite
|
||||
acn-conn-1.inp
|
||||
acn-qmmm-re.inp
|
||||
# New initial guess ATOMIC
|
||||
acn-qmmm-re.inp
|
||||
# New initial guess ATOMIC
|
||||
acn-conn-1.inp
|
||||
# FFTW changes
|
||||
acn-qmmm-re.inp
|
||||
# FFTW changes
|
||||
acn-conn-1.inp
|
||||
# reset for FFT patch
|
||||
acn-qmmm-re.inp
|
||||
# reset for FFT patch
|
||||
acn-conn-1.inp
|
||||
#
|
||||
crys_per_qmmm_spln.inp
|
||||
#
|
||||
acn-qmmm-re.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
#
|
||||
crys_per_qmmm_spln.inp
|
||||
# Refactoring of qs_core_hamiltonian
|
||||
acn-qmmm-re.inp
|
||||
# Refactoring of qs_core_hamiltonian
|
||||
acn-conn-1.inp
|
||||
# speedup changes for core_ppl
|
||||
acn-conn-1.inp
|
||||
#syevd
|
||||
acn-conn-1.inp
|
||||
# bug fix self-interaction with periodic images
|
||||
acn-conn-1.inp
|
||||
acn-qmmm-re.inp
|
||||
crys_per_qmmm_anal.inp
|
||||
crys_per_qmmm_spln.inp
|
||||
# FFTW3 now plans to use SSE by default
|
||||
crys_per_qmmm_anal.inp
|
||||
# FFTW3 now plans to use SSE by default
|
||||
acn-qmmm-re.inp
|
||||
# FFTW3 now plans to use SSE by default
|
||||
acn-conn-1.inp
|
||||
#
|
||||
acn-qmmm-re.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
Si_tersoff_qmmm.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
# fm to dbcsr
|
||||
crys_per_qmmm_anal.inp
|
||||
# fm to dbcsr
|
||||
crys_per_qmmm_spln.inp
|
||||
# fm to dbcsr
|
||||
acn-qmmm-re.inp
|
||||
# fm to dbcsr
|
||||
acn-conn-1.inp
|
||||
# atomic code: unrestricted calculations
|
||||
acn-conn-1.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
# Numerics
|
||||
acn-conn-1.inp
|
||||
#
|
||||
acn-qmmm-re.inp
|
||||
# analytic electrostatic in Fist
|
||||
wat_nacl.inp
|
||||
# Update of atomic weights
|
||||
crys_per_qmmm_anal.inp
|
||||
crys_per_qmmm_spln.inp
|
||||
# reset for numerics with a bunch of compilers/libs (all smaller than 1E-9)
|
||||
acn-conn-1.inp
|
||||
# Numerics differences due to different distribution
|
||||
acn-conn-1.inp
|
||||
# Numerics introduced by major QS refactoring
|
||||
acn-qmmm-re.inp
|
||||
# Numerics introduced by major QS refactoring
|
||||
acn-conn-1.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
# numerics more compilers..
|
||||
H2O-32-dftb-ls-2.inp
|
||||
N3-4.inp
|
||||
extrap-7.inp
|
||||
CO_xastpfh.inp
|
||||
c8_pmix_gapw_all_xashh.inp
|
||||
c8_pmix_gapw_all.inp
|
||||
o2-gapw-uks-4.inp
|
||||
O2.inp
|
||||
si8_pulay_md.inp
|
||||
si8_broy_stm.inp
|
||||
si8_pulay_off.inp
|
||||
si8_broy_kry.inp
|
||||
si8_broy_kry_r.inp
|
||||
si8_pulay_reduce.inp
|
||||
si8_pmix_otdiag.inp
|
||||
si8_kerker.inp
|
||||
si8_pulay_restore.inp
|
||||
si8_pulay_inverse.inp
|
||||
si8_pulay.inp
|
||||
no-gapw-issc-1.inp
|
||||
NO2-EFG-1.inp
|
||||
H2O-meta_hydro.inp
|
||||
CO_xastpxhh_loclist.inp
|
||||
CO_xastpxhh.inp
|
||||
CO_xastpxfh.inp
|
||||
c8_kerker_gapw.inp
|
||||
si8_noort_broy_wc_jacobi_ene1.inp
|
||||
c8_broy_gop.inp
|
||||
c8_broy_gapw.inp
|
||||
c8_broy.inp
|
||||
c8_broy_gapw_gop.inp
|
||||
acn-conn-1.inp
|
||||
Si_tersoff_qmmm.inp
|
||||
stp6.inp
|
||||
st.inp
|
||||
Pt-cis-2xpet3Cl2-si-noc.inp
|
||||
stp5.inp
|
||||
md.inp
|
||||
stp1.inp
|
||||
Pt-cis-2xpet3Cl2.inp
|
||||
stp2.inp
|
||||
Pt-cis-2xpet3Cl2-si.inp
|
||||
ice-scp-ewald_gks.inp
|
||||
st.inp
|
||||
LM-KSDO-D.inp
|
||||
wfn_ex3.inp
|
||||
LM-KSDO.inp
|
||||
Al2O3.inp
|
||||
# numerics
|
||||
crys_per_qmmm_spln.inp
|
||||
acn-conn-1.inp
|
||||
crys_per_qmmm_anal.inp
|
||||
acn-qmmm-re.inp
|
||||
#
|
||||
crys_per_qmmm_anal.inp
|
||||
crys_per_qmmm_spln.inp
|
||||
acn-qmmm-re.inp
|
||||
acn-conn-1.inp
|
||||
# numerics
|
||||
H+-bloechl.inp
|
||||
H2O-bloechl-Spl.inp
|
||||
H2O-solv.inp
|
||||
He2H-bloechl-md.inp
|
||||
H2O-bloechl-restraint.inp
|
||||
He2H-bloechl.inp
|
||||
H2O-bloechl.inp
|
||||
sic_ddapc_rt.inp
|
||||
He2_ddapc_constraint-3.inp
|
||||
spin_restraint.inp
|
||||
He3_multi_ddapc.inp
|
||||
crys_per_qmmm_spln.inp
|
||||
acn-conn-1.inp
|
||||
crys_per_qmmm_anal.inp
|
||||
driver.inp
|
||||
driver-restart.inp
|
||||
# extended GTH pseudopotentials
|
||||
acn-qmmm-re.inp
|
||||
# extended GTH pseudopotentials
|
||||
acn-conn-1.inp
|
||||
#
|
||||
crys_per_qmmm.inp
|
||||
#
|
||||
crys_per_qmmm_anal.inp
|
||||
#
|
||||
crys_per_qmmm_spln.inp
|
||||
#
|
||||
acn-qmmm-re.inp
|
||||
#
|
||||
wat_nacl.inp
|
||||
# reset numerics
|
||||
acn-conn-1.inp
|
||||
acn-qmmm-re.inp
|
||||
crys_per_qmmm_anal.inp
|
||||
crys_per_qmmm_spln.inp
|
||||
#
|
||||
acn-conn-1.inp
|
||||
|
|
@ -1,3 +0,0 @@
|
|||
#
|
||||
# add files to be reset here
|
||||
#
|
||||
|
|
@ -1,87 +0,0 @@
|
|||
#
|
||||
#reset due to the new test_type for geometry optimization
|
||||
C11H24-qmmmgapw-gauss-0.inp
|
||||
#reset due to numerics
|
||||
C11H24-qmmmgapw-gauss-0.inp
|
||||
#serious bug fix in the definition of the atomic kind
|
||||
C11H24-qmmmgapwall-gauss-0.inp
|
||||
C11H24-qmmmgapw-gauss-0.inp
|
||||
H2O-qmmm-gapw-fdbg.inp
|
||||
#reset due to numerics
|
||||
C11H24-qmmmgapwall-gauss-0.inp
|
||||
H2O-qmmm-gapw-fdbg.inp
|
||||
#
|
||||
C11H24-qmmmgapwall-gauss-0.inp
|
||||
#
|
||||
C11H24-qmmmgapw-gauss-0.inp
|
||||
#
|
||||
C11H24-qmmmgapwall-gauss-0.inp
|
||||
#
|
||||
C11H24-qmmmgapw-gauss-0.inp
|
||||
#
|
||||
H2O-qmmm-gapw-fdbg.inp
|
||||
#
|
||||
C11H24-qmmmgapwall-gauss-0.inp
|
||||
#
|
||||
C11H24-qmmmgapw-gauss-0.inp
|
||||
#
|
||||
H2O-qmmm-gapw-fdbg.inp
|
||||
#
|
||||
C11H24-qmmmgapwall-gauss-0.inp
|
||||
#
|
||||
C11H24-qmmmgapw-gauss-0.inp
|
||||
#
|
||||
H2O-qmmm-gapw-fdbg.inp
|
||||
# CODATA 2006
|
||||
C11H24-qmmmgapwall-gauss-0.inp
|
||||
C11H24-qmmmgapw-gauss-0.inp
|
||||
H2O-qmmm-gapw-fdbg.inp
|
||||
# eps0
|
||||
C11H24-qmmmgapw-gauss-0.inp
|
||||
# constant rootpi corrected
|
||||
C11H24-qmmmgapwall-gauss-0.inp
|
||||
C11H24-qmmmgapw-gauss-0.inp
|
||||
H2O-qmmm-gapw-fdbg.inp
|
||||
#NL PP rewrite
|
||||
C11H24-qmmmgapw-gauss-0.inp
|
||||
# GAPW code rewrite
|
||||
C11H24-qmmmgapwall-gauss-0.inp
|
||||
# GAPW code rewrite
|
||||
C11H24-qmmmgapw-gauss-0.inp
|
||||
# GAPW code rewrite
|
||||
H2O-qmmm-gapw-fdbg.inp
|
||||
#
|
||||
C11H24-qmmmgapwall-gauss-0.inp
|
||||
# GAPW rewrite 2nd step
|
||||
C11H24-qmmmgapw-gauss-0.inp
|
||||
#new HFX code
|
||||
H2O-qmmm-hfx.inp
|
||||
#restore screening for derivs
|
||||
H2O-qmmm-hfx.inp
|
||||
#bug fix screening force
|
||||
H2O-qmmm-hfx.inp
|
||||
# analytic electrostatic in Fist
|
||||
C11H24-qmmmgapw-gauss-0.inp
|
||||
H2O-qmmm-hfx.inp
|
||||
# Update of atomic weights
|
||||
H2O-qmmm-hfx.inp
|
||||
#
|
||||
C11H24-qmmmgapwall-gauss-0.inp
|
||||
#
|
||||
C11H24-qmmmgapw-gauss-0.inp
|
||||
#
|
||||
H2O-qmmm-gapw-fdbg.inp
|
||||
#
|
||||
H2O-qmmm-hfx.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
C11H24-qmmmgapw-gauss-0.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
C11H24-qmmmgapw-gauss-0.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
C11H24-qmmmgapw-gauss-0.inp
|
||||
# Numerics due to changed BFGS model Hessian
|
||||
C11H24-qmmmgapw-gauss-0.inp
|
||||
#
|
||||
H2O-qmmm-hfx.inp
|
||||
#
|
||||
C11H24-qmmmgapw-gauss-0.inp
|
||||
|
|
@ -1,18 +0,0 @@
|
|||
#
|
||||
#
|
||||
Cu-H2-qmmm-image-1.inp
|
||||
#
|
||||
Cu-H2-qmmm-image-2.inp
|
||||
#
|
||||
Cu-H2-qmmm-image-3.inp
|
||||
#
|
||||
#reset due to changes in sign for external potential
|
||||
Cu-H2-qmmm-image-2.inp
|
||||
# more numerics
|
||||
Cu-H2-qmmm-image-2.inp
|
||||
#changed standard width for image charge Gaussian
|
||||
Cu-H2-qmmm-image-1.inp
|
||||
#
|
||||
Cu-H2-qmmm-image-2.inp
|
||||
#
|
||||
Cu-H2-qmmm-image-3.inp
|
||||
|
|
@ -1,3 +0,0 @@
|
|||
#
|
||||
#
|
||||
#
|
||||
|
|
@ -1,24 +0,0 @@
|
|||
#
|
||||
# reset numerics
|
||||
Lysozyme_small_NVT.inp
|
||||
tyrosine_NVT.inp
|
||||
#
|
||||
Lysozyme_small_NVT.inp
|
||||
tyrosine_NVT.inp
|
||||
# Initialise INTENT(OUT) variables
|
||||
Lysozyme_small_NVT.inp
|
||||
tyrosine_NVT.inp
|
||||
#
|
||||
Lysozyme_small_NVT.inp
|
||||
#
|
||||
Lysozyme_small_NVT.inp
|
||||
#
|
||||
Lysozyme_small_NVT.inp
|
||||
tyrosine_NVT.inp
|
||||
#
|
||||
Lysozyme_small_NVT.inp
|
||||
tyrosine_NVT.inp
|
||||
#
|
||||
tyrosine_NVT.inp
|
||||
#
|
||||
tyrosine_NVT.inp
|
||||
|
|
@ -1,224 +0,0 @@
|
|||
#
|
||||
water_3.inp
|
||||
mol.inp
|
||||
#
|
||||
water_3.inp
|
||||
#
|
||||
mol.inp
|
||||
#
|
||||
water_3.inp
|
||||
#DFTB update
|
||||
water_3.inp
|
||||
# using analytical gradients as default.. numerics 10^-11
|
||||
mol.inp
|
||||
water_3_full.inp
|
||||
water_3.inp
|
||||
#
|
||||
water_3_full.inp
|
||||
#
|
||||
water_3.inp
|
||||
#
|
||||
mol.inp
|
||||
#
|
||||
water_3_full.inp
|
||||
#
|
||||
water_3_NOwalls.inp
|
||||
#
|
||||
water_3_walls.inp
|
||||
#
|
||||
water_3.inp
|
||||
#
|
||||
mol.inp
|
||||
#
|
||||
water_3_full.inp
|
||||
#
|
||||
water_3_NOwalls.inp
|
||||
#
|
||||
water_3_walls.inp
|
||||
#
|
||||
water_3.inp
|
||||
#
|
||||
mol.inp
|
||||
#
|
||||
water_3_NOwalls.inp
|
||||
#
|
||||
water_3_walls.inp
|
||||
#
|
||||
zwitt.inp
|
||||
# reset due to the use of calpar for AM1 and PM3
|
||||
h2_dbg_-2_2.inp
|
||||
mol_CSVR_gen1.inp
|
||||
mol_CSVR_gen2.inp
|
||||
mol_CSVR_gen3.inp
|
||||
mol.inp
|
||||
water_3_fdbg.inp
|
||||
water_3_fdbg_inv.inp
|
||||
water_3_full.inp
|
||||
water_3.inp
|
||||
water_3_NOwalls.inp
|
||||
water_3_walls.inp
|
||||
zwitt.inp
|
||||
#
|
||||
water_3_full.inp
|
||||
# new integral module - numerics
|
||||
water_3_full.inp
|
||||
# CODATA 2006
|
||||
h2_dbg_0.inp
|
||||
h2_dbg_1.inp
|
||||
h2_dbg_-2_2.inp
|
||||
h2_dbg_-2.inp
|
||||
mol_CSVR_gen1.inp
|
||||
mol_CSVR_gen2.inp
|
||||
mol_CSVR_gen3.inp
|
||||
mol.inp
|
||||
water_3_fdbg.inp
|
||||
water_3_fdbg_inv.inp
|
||||
water_3_full.inp
|
||||
water_3.inp
|
||||
water_3_NOwalls.inp
|
||||
water_3_walls.inp
|
||||
water_3_walls_q.inp
|
||||
zwitt.inp
|
||||
#numerics
|
||||
water_3_full.inp
|
||||
#numerics after new FOCK matrix construction
|
||||
ch2o.inp
|
||||
# eps0
|
||||
mol.inp
|
||||
h2_dbg_0.inp
|
||||
h2_dbg_1.inp
|
||||
mol_CSVR_gen1.inp
|
||||
mol_CSVR_gen2.inp
|
||||
mol_CSVR_gen3.inp
|
||||
# numerics
|
||||
water_3_fdbg.inp
|
||||
water_3_fdbg_inv.inp
|
||||
water_3_walls.inp
|
||||
water_3_walls_q.inp
|
||||
zwitt.inp
|
||||
# numerics
|
||||
mol_CSVR_gen1.inp
|
||||
mol_CSVR_gen2.inp
|
||||
mol_CSVR_gen3.inp
|
||||
mol.inp
|
||||
mol_sph_cut.inp
|
||||
# ASPC reset
|
||||
water_3.inp
|
||||
# ASPC reset
|
||||
mol.inp
|
||||
# ASPC reset
|
||||
water_3_full.inp
|
||||
# ASPC reset
|
||||
water_3_full_num.inp
|
||||
# ASPC reset
|
||||
water_3_NOwalls.inp
|
||||
# ASPC reset
|
||||
water_3_walls.inp
|
||||
# ASPC reset
|
||||
water_3_walls_q.inp
|
||||
# ASPC reset
|
||||
mol_CSVR_gen1.inp
|
||||
# ASPC reset
|
||||
mol_CSVR_gen2.inp
|
||||
# ASPC reset
|
||||
mol_CSVR_gen3.inp
|
||||
# ASPC reset
|
||||
mol_sph_cut.inp
|
||||
# New initial guess ATOMIC
|
||||
water_3.inp
|
||||
# New initial guess ATOMIC
|
||||
mol.inp
|
||||
# New initial guess ATOMIC
|
||||
water_3_NOwalls.inp
|
||||
# New initial guess ATOMIC
|
||||
water_3_walls.inp
|
||||
# New initial guess ATOMIC
|
||||
water_3_walls_q.inp
|
||||
# New initial guess ATOMIC
|
||||
zwitt.inp
|
||||
# New initial guess ATOMIC
|
||||
mol_CSVR_gen1.inp
|
||||
# New initial guess ATOMIC
|
||||
mol_CSVR_gen2.inp
|
||||
# New initial guess ATOMIC
|
||||
mol_CSVR_gen3.inp
|
||||
# New initial guess ATOMIC
|
||||
mol_sph_cut.inp
|
||||
# New wfn extrapolation
|
||||
water_3.inp
|
||||
mol.inp
|
||||
water_3_full.inp
|
||||
water_3_full_num.inp
|
||||
water_3_NOwalls.inp
|
||||
water_3_walls.inp
|
||||
water_3_walls_q.inp
|
||||
mol_CSVR_gen1.inp
|
||||
mol_CSVR_gen2.inp
|
||||
mol_CSVR_gen3.inp
|
||||
mol_sph_cut.inp
|
||||
|
||||
# numerics
|
||||
mol.inp
|
||||
# bug fix DOF for linear molecules
|
||||
h2_dbg_0.inp
|
||||
h2_dbg_1.inp
|
||||
# bug fix dof for linear mol/single atoms
|
||||
h2_dbg_0.inp
|
||||
h2_dbg_1.inp
|
||||
#
|
||||
zwitt.inp
|
||||
# analytic electrostatic in Fist
|
||||
mol_CSVR_gen1.inp
|
||||
mol_CSVR_gen2.inp
|
||||
mol_CSVR_gen3.inp
|
||||
mol.inp
|
||||
mol_sph_cut.inp
|
||||
# Update of atomic weights
|
||||
water_3.inp
|
||||
h2_dbg_0.inp
|
||||
h2_dbg_1.inp
|
||||
water_3_NOwalls.inp
|
||||
water_3_walls.inp
|
||||
water_3_walls_q.inp
|
||||
# Numerical noise due to fixing of two single-precision constants
|
||||
mol.inp
|
||||
mol_CSVR_gen1.inp
|
||||
mol_CSVR_gen2.inp
|
||||
mol_CSVR_gen3.inp
|
||||
mol_sph_cut.inp
|
||||
#
|
||||
zwitt.inp
|
||||
# reset numerics, fix upper limits in multiply
|
||||
zwitt.inp
|
||||
#
|
||||
zwitt.inp
|
||||
# Numerics introduced by major QS refactoring
|
||||
zwitt.inp
|
||||
#
|
||||
mol_CSVR_gen1.inp
|
||||
mol_CSVR_gen2.inp
|
||||
mol_CSVR_gen3.inp
|
||||
mol.inp
|
||||
# Atomic energy and stress properties
|
||||
zwitt.inp
|
||||
# Numerics
|
||||
water_3_walls_q.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
water_3_full.inp
|
||||
# improved BFGS and CELL_OPT, new defaults
|
||||
water_3_full_num.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
water_3_full.inp
|
||||
# stabilize BFGS with model Hessian
|
||||
water_3_full_num.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
water_3_full.inp
|
||||
# BFGS fix atoms parallel bug fix + tiny improvement
|
||||
water_3_full_num.inp
|
||||
# Numerics due to changed BFGS model Hessian
|
||||
water_3_full.inp
|
||||
water_3_full_num.inp
|
||||
#
|
||||
mol_sph_cut.inp
|
||||
#
|
||||
water_3_walls_q.inp
|
||||
|
|
@ -1,222 +0,0 @@
|
|||
#
|
||||
#
|
||||
nh3_g4x6_excl_mm.inp
|
||||
#
|
||||
nh3_g4x6_excl_qm.inp
|
||||
#
|
||||
water_colv_excl_mm.inp
|
||||
#
|
||||
water_colv_excl_qm.inp
|
||||
#
|
||||
water_fixd_excl_qm.inp
|
||||
#
|
||||
water_g3x3_excl_mm.inp
|
||||
#
|
||||
water_g3x3_excl_qm.inp
|
||||
#
|
||||
nh3_g4x6_excl_mm.inp
|
||||
#
|
||||
nh3_g4x6_excl_qm.inp
|
||||
#
|
||||
water_colv_excl_mm.inp
|
||||
#
|
||||
water_colv_excl_qm.inp
|
||||
#
|
||||
water_fixd_excl_qm.inp
|
||||
#
|
||||
water_g3x3_excl_mm.inp
|
||||
#
|
||||
water_g3x3_excl_qm.inp
|
||||
#
|
||||
nh3_g4x6_excl_mm.inp
|
||||
#
|
||||
nh3_g4x6_excl_qm.inp
|
||||
#
|
||||
water_colv_excl_mm.inp
|
||||
#
|
||||
water_colv_excl_qm.inp
|
||||
#
|
||||
water_fixd_excl_mm.inp
|
||||
#
|
||||
water_fixd_excl_qm.inp
|
||||
#
|
||||
water_g3x3_excl_mm.inp
|
||||
#
|
||||
water_g3x3_excl_qm.inp
|
||||
# reset due to the use of calpar for AM1 and PM3
|
||||
nh3_g4x6_excl_mm.inp
|
||||
nh3_g4x6_excl_qm.inp
|
||||
Si_tersoff_qmmm.inp
|
||||
water_colv_excl_mm.inp
|
||||
water_colv_excl_qm.inp
|
||||
water_fixd_excl_mm.inp
|
||||
water_fixd_excl_qm.inp
|
||||
water_g3x3_excl_mm.inp
|
||||
water_g3x3_excl_qm.inp
|
||||
#
|
||||
Si_tersoff_qmmm.inp
|
||||
#
|
||||
Si_tersoff_qmmm.inp
|
||||
#
|
||||
Si_tersoff_qmmm.inp
|
||||
# new integral driver - numerics
|
||||
Si_tersoff_qmmm.inp
|
||||
# CODATA 2006
|
||||
nh3_g4x6_excl_mm.inp
|
||||
nh3_g4x6_excl_qm.inp
|
||||
Si_tersoff_qmmm.inp
|
||||
water_colv_excl_mm.inp
|
||||
water_colv_excl_qm.inp
|
||||
water_fixd_excl_mm.inp
|
||||
water_fixd_excl_qm.inp
|
||||
water_g3x3_excl_mm.inp
|
||||
water_g3x3_excl_qm.inp
|
||||
#
|
||||
Si_tersoff_qmmm.inp
|
||||
# new integral module
|
||||
Si_tersoff_qmmm.inp
|
||||
Si_tersoff_qmmm.inp
|
||||
# reset: new fock1
|
||||
Si_tersoff_qmmm.inp
|
||||
# numerics after new FOCK matrix construction
|
||||
Si_tersoff_qmmm.inp
|
||||
# numerics
|
||||
Si_tersoff_qmmm.inp
|
||||
# numerics
|
||||
Si_tersoff_qmmm.inp
|
||||
# bug fix fock1c_2el
|
||||
Si_tersoff_qmmm.inp
|
||||
# numerics
|
||||
Si_tersoff_qmmm.inp
|
||||
# numerics
|
||||
nh3_g4x6_excl_mm.inp
|
||||
nh3_g4x6_excl_qm.inp
|
||||
water_colv_excl_qm.inp
|
||||
water_fixd_excl_mm.inp
|
||||
water_fixd_excl_qm.inp
|
||||
water_g3x3_excl_qm.inp
|
||||
# numerics
|
||||
Si_tersoff_qmmm.inp
|
||||
# ASPC reset
|
||||
nh3_g4x6_excl_mm.inp
|
||||
# ASPC reset
|
||||
nh3_g4x6_excl_qm.inp
|
||||
# ASPC reset
|
||||
water_colv_excl_mm.inp
|
||||
# ASPC reset
|
||||
water_colv_excl_qm.inp
|
||||
# ASPC reset
|
||||
water_fixd_excl_qm.inp
|
||||
# ASPC reset
|
||||
water_g3x3_excl_mm.inp
|
||||
# New initial guess ATOMIC
|
||||
nh3_g4x6_excl_qm.inp
|
||||
# New initial guess ATOMIC
|
||||
Si_tersoff_qmmm.inp
|
||||
# numerics
|
||||
Si_tersoff_qmmm.inp
|
||||
# New wfn extrapolation
|
||||
nh3_g4x6_excl_mm.inp
|
||||
nh3_g4x6_excl_qm.inp
|
||||
water_colv_excl_mm.inp
|
||||
water_colv_excl_qm.inp
|
||||
water_fixd_excl_qm.inp
|
||||
water_g3x3_excl_mm.inp
|
||||
water_g3x3_excl_qm.inp
|
||||
Si_tersoff_qmmm.inp
|
||||
#substitution sm -> dbcsr
|
||||
Si_tersoff_qmmm.inp
|
||||
#
|
||||
Si_tersoff_qmmm.inp
|
||||
# Numerics changes due to different distributions
|
||||
Si_tersoff_qmmm.inp
|
||||
# turned on dbcsr_multiply_fm_fm_t
|
||||
Si_tersoff_qmmm.inp
|
||||
#
|
||||
Si_tersoff_qmmm.inp
|
||||
# Numerics change
|
||||
Si_tersoff_qmmm.inp
|
||||
# Numerics change
|
||||
Si_tersoff_qmmm.inp
|
||||
# fm to dbcsr
|
||||
Si_tersoff_qmmm.inp
|
||||
# convert mo_derivs to dbcsr
|
||||
Si_tersoff_qmmm.inp
|
||||
#
|
||||
Si_tersoff_qmmm.inp
|
||||
# Numerics
|
||||
Si_tersoff_qmmm.inp
|
||||
#
|
||||
Si_tersoff_qmmm.inp
|
||||
# analytic electrostatic in Fist
|
||||
nh3_g4x6_excl_mm.inp
|
||||
nh3_g4x6_excl_qm.inp
|
||||
# Update of atomic weights
|
||||
water_colv_excl_mm.inp
|
||||
water_colv_excl_qm.inp
|
||||
water_fixd_excl_mm.inp
|
||||
water_fixd_excl_qm.inp
|
||||
water_g3x3_excl_mm.inp
|
||||
water_g3x3_excl_qm.inp
|
||||
Si_tersoff_qmmm.inp
|
||||
# reset for numerics with a bunch of compilers/libs (all smaller than 1E-9)
|
||||
Si_tersoff_qmmm.inp
|
||||
# Numerics differences due to different distribution
|
||||
Si_tersoff_qmmm.inp
|
||||
# Numerics introduced by major QS refactoring
|
||||
Si_tersoff_qmmm.inp
|
||||
#
|
||||
Si_tersoff_qmmm.inp
|
||||
# numerics with refactoring the mopac guess
|
||||
Si_tersoff_qmmm.inp
|
||||
# numerics more compilers..
|
||||
H2O-32-dftb-ls-2.inp
|
||||
N3-4.inp
|
||||
extrap-7.inp
|
||||
CO_xastpfh.inp
|
||||
c8_pmix_gapw_all_xashh.inp
|
||||
c8_pmix_gapw_all.inp
|
||||
o2-gapw-uks-4.inp
|
||||
O2.inp
|
||||
si8_pulay_md.inp
|
||||
si8_broy_stm.inp
|
||||
si8_pulay_off.inp
|
||||
si8_broy_kry.inp
|
||||
si8_broy_kry_r.inp
|
||||
si8_pulay_reduce.inp
|
||||
si8_pmix_otdiag.inp
|
||||
si8_kerker.inp
|
||||
si8_pulay_restore.inp
|
||||
si8_pulay_inverse.inp
|
||||
si8_pulay.inp
|
||||
no-gapw-issc-1.inp
|
||||
NO2-EFG-1.inp
|
||||
H2O-meta_hydro.inp
|
||||
CO_xastpxhh_loclist.inp
|
||||
CO_xastpxhh.inp
|
||||
CO_xastpxfh.inp
|
||||
c8_kerker_gapw.inp
|
||||
si8_noort_broy_wc_jacobi_ene1.inp
|
||||
c8_broy_gop.inp
|
||||
c8_broy_gapw.inp
|
||||
c8_broy.inp
|
||||
c8_broy_gapw_gop.inp
|
||||
acn-conn-1.inp
|
||||
Si_tersoff_qmmm.inp
|
||||
stp6.inp
|
||||
st.inp
|
||||
Pt-cis-2xpet3Cl2-si-noc.inp
|
||||
stp5.inp
|
||||
md.inp
|
||||
stp1.inp
|
||||
Pt-cis-2xpet3Cl2.inp
|
||||
stp2.inp
|
||||
Pt-cis-2xpet3Cl2-si.inp
|
||||
ice-scp-ewald_gks.inp
|
||||
st.inp
|
||||
LM-KSDO-D.inp
|
||||
wfn_ex3.inp
|
||||
LM-KSDO.inp
|
||||
Al2O3.inp
|
||||
# atomic properties
|
||||
Si_tersoff_qmmm.inp
|
||||
|
|
@ -1 +0,0 @@
|
|||
#
|
||||
|
|
@ -1,15 +0,0 @@
|
|||
#
|
||||
# add files to be reset here
|
||||
#
|
||||
#
|
||||
C.inp
|
||||
#
|
||||
C.inp
|
||||
#
|
||||
C.inp
|
||||
#
|
||||
C.inp
|
||||
#
|
||||
C.inp
|
||||
# New initial guess ATOMIC
|
||||
C.inp
|
||||
|
|
@ -1,6 +0,0 @@
|
|||
#
|
||||
MD-1.inp
|
||||
#
|
||||
MD-2_OT.inp
|
||||
#
|
||||
MD-2_no_OT.inp
|
||||
|
|
@ -1,25 +0,0 @@
|
|||
#
|
||||
CH4-ADMMS-stress-tensor-analytical.inp
|
||||
CH4-ADMMS-stress-tensor-numerical.inp
|
||||
H2O-ADMMP-OPTX.inp
|
||||
H2O-ADMMS.inp
|
||||
H2O-ADMMQ_debug_forces.inp
|
||||
O2-triplett-ADMMP-debug_forces.inp
|
||||
O2-triplett-ADMMS.inp
|
||||
#
|
||||
CH4-ADMMS-stress-tensor-analytical.inp
|
||||
CH4-ADMMS-stress-tensor-numerical.inp
|
||||
H2O-ADMMP-OPTX.inp
|
||||
H2O-ADMMS.inp
|
||||
H2O-ADMMQ_debug_forces.inp
|
||||
O2-triplett-ADMMP-debug_forces.inp
|
||||
O2-triplett-ADMMS.inp
|
||||
#fix for generalized arnoldi ev
|
||||
CH4-ADMMS-stress-tensor-numerical.inp
|
||||
H2O-ADMMS.inp
|
||||
#
|
||||
CH4-ADMMS-stress-tensor-analytical.inp
|
||||
#
|
||||
CH4-ADMMS-stress-tensor-numerical.inp
|
||||
#
|
||||
CH4-ADMMS-stress-tensor-numerical.inp
|
||||
|
|
@ -1,10 +0,0 @@
|
|||
# constant rootpi corrected
|
||||
H2O-xrd.inp
|
||||
H2O-rhotot-cube.inp
|
||||
NO2-rhotot-cube.inp
|
||||
#
|
||||
H2O-xrd.inp
|
||||
#
|
||||
H2O-rhotot-cube.inp
|
||||
#
|
||||
NO2-rhotot-cube.inp
|
||||
|
|
@ -1,8 +0,0 @@
|
|||
new defaults for preconditioner
|
||||
almo-d.inp
|
||||
#
|
||||
almo-x.inp
|
||||
#
|
||||
almo-guess.inp
|
||||
#
|
||||
almo-scf.inp
|
||||
|
|
@ -1,10 +0,0 @@
|
|||
new defaults for preconditioner
|
||||
ion-pair.inp
|
||||
#
|
||||
almo-fullx.inp
|
||||
#
|
||||
almo-no-deloc.inp
|
||||
#
|
||||
FH-chain.inp
|
||||
# Dramatically reduced complexity (and physical meaning) of S-ALMO regtest
|
||||
s-almo-no-deloc.inp
|
||||
|
|
@ -1 +0,0 @@
|
|||
#
|
||||
|
|
@ -1 +0,0 @@
|
|||
#
|
||||
|
|
@ -1 +0,0 @@
|
|||
#
|
||||
|
|
@ -1,2 +0,0 @@
|
|||
# Enter input files to reset
|
||||
#
|
||||
|
|
@ -1,168 +0,0 @@
|
|||
# Enter input files to reset
|
||||
#
|
||||
cu2cl6_m1_std.inp
|
||||
#
|
||||
cu2cl6_m3_std.inp
|
||||
#
|
||||
cu2cl6_m1_clp6cud9.inp
|
||||
#
|
||||
cu2cl6_m3_clp6cud9.inp
|
||||
#
|
||||
cu2cl6_m1_std.inp
|
||||
#
|
||||
cu2cl6_m3_std.inp
|
||||
#
|
||||
cu2cl6_m1_clp6cud9.inp
|
||||
#
|
||||
cu2cl6_m3_clp6cud9.inp
|
||||
# Numerics changes due to different distributions
|
||||
cu2cl6_m1_std.inp
|
||||
# Numerics changes due to different distributions
|
||||
cu2cl6_m3_std.inp
|
||||
# Numerics changes due to different distributions
|
||||
cu2cl6_m1_clp6cud9.inp
|
||||
# Numerics changes due to different distributions
|
||||
cu2cl6_m3_clp6cud9.inp
|
||||
# turned on dbcsr_multiply_fm_fm_t
|
||||
cu2cl6_m1_std.inp
|
||||
# turned on dbcsr_multiply_fm_fm_t
|
||||
cu2cl6_m3_std.inp
|
||||
# turned on dbcsr_multiply_fm_fm_t
|
||||
cu2cl6_m3_clp6cud9.inp
|
||||
# new general distribution
|
||||
cu2cl6_m1_std.inp
|
||||
# new general distribution
|
||||
cu2cl6_m3_std.inp
|
||||
# new general distribution
|
||||
cu2cl6_m3_clp6cud9.inp
|
||||
# Numerics change
|
||||
cu2cl6_m3_std.inp
|
||||
# Different machines, different results
|
||||
cu2cl6_m3_clp6cud9.inp
|
||||
#
|
||||
cu2cl6_m3_clp6cud9.inp
|
||||
# numerics
|
||||
cu2cl6_m1_std.inp
|
||||
cu2cl6_m3_std.inp
|
||||
#
|
||||
cu2cl6_m1_clp6cud9.inp
|
||||
# fm to dbcsr
|
||||
cu2cl6_m1_std.inp
|
||||
# fm to dbcsr
|
||||
cu2cl6_m3_std.inp
|
||||
# fm to dbcsr
|
||||
cu2cl6_m1_clp6cud9.inp
|
||||
# fm to dbcsr
|
||||
cu2cl6_m3_clp6cud9.inp
|
||||
# atomic code: unrestricted calculations
|
||||
cu2cl6_m1_std.inp
|
||||
# atomic code: unrestricted calculations
|
||||
cu2cl6_m3_std.inp
|
||||
# atomic code: unrestricted calculations
|
||||
cu2cl6_m1_clp6cud9.inp
|
||||
# atomic code: unrestricted calculations
|
||||
cu2cl6_m3_clp6cud9.inp
|
||||
# convert mo_derivs to dbcsr
|
||||
cu2cl6_m1_std.inp
|
||||
# convert mo_derivs to dbcsr
|
||||
cu2cl6_m3_std.inp
|
||||
#
|
||||
cu2cl6_m1_clp6cud9.inp
|
||||
#
|
||||
cu2cl6_m3_clp6cud9.inp
|
||||
#
|
||||
cu2cl6_m1_std.inp
|
||||
#
|
||||
cu2cl6_m3_std.inp
|
||||
#
|
||||
cu2cl6_m1_std.inp
|
||||
#
|
||||
cu2cl6_m3_std.inp
|
||||
# Numerics
|
||||
cu2cl6_m1_std.inp
|
||||
# Numerics
|
||||
cu2cl6_m3_std.inp
|
||||
#
|
||||
cu2cl6_m1_std.inp
|
||||
#
|
||||
cu2cl6_m3_std.inp
|
||||
#
|
||||
cu2cl6_m1_clp6cud9.inp
|
||||
#
|
||||
cu2cl6_m3_clp6cud9.inp
|
||||
# reset for numerics with a bunch of compilers/libs (all smaller than 1E-9)
|
||||
cu2cl6_m1_clp6cud9.inp
|
||||
cu2cl6_m1_std.inp
|
||||
cu2cl6_m3_std.inp
|
||||
# Numerics due to DBCSR images.
|
||||
cu2cl6_m1_std.inp
|
||||
# Numerics due to DBCSR images.
|
||||
cu2cl6_m3_std.inp
|
||||
# Numerics due to DBCSR images.
|
||||
cu2cl6_m1_clp6cud9.inp
|
||||
# Numerics due to DBCSR images.
|
||||
cu2cl6_m3_clp6cud9.inp
|
||||
# Numerics differences due to different distribution
|
||||
cu2cl6_m1_std.inp
|
||||
# Numerics differences due to different distribution
|
||||
cu2cl6_m3_std.inp
|
||||
# Numerics differences due to different distribution
|
||||
cu2cl6_m1_clp6cud9.inp
|
||||
# Numerics differences due to different distribution
|
||||
cu2cl6_m3_clp6cud9.inp
|
||||
# reset numerics, fix upper limits in multiply
|
||||
cu2cl6_m1_std.inp
|
||||
# reset numerics, fix upper limits in multiply
|
||||
cu2cl6_m3_std.inp
|
||||
# reset numerics, fix upper limits in multiply
|
||||
cu2cl6_m1_clp6cud9.inp
|
||||
# reset numerics, fix upper limits in multiply
|
||||
cu2cl6_m3_clp6cud9.inp
|
||||
#
|
||||
cu2cl6_m1_std.inp
|
||||
#
|
||||
cu2cl6_m3_std.inp
|
||||
#
|
||||
cu2cl6_m1_clp6cud9.inp
|
||||
#
|
||||
cu2cl6_m3_clp6cud9.inp
|
||||
# Numerics introduced by major QS refactoring
|
||||
cu2cl6_m1_std.inp
|
||||
# Numerics introduced by major QS refactoring
|
||||
cu2cl6_m3_std.inp
|
||||
# Numerics introduced by major QS refactoring
|
||||
cu2cl6_m1_clp6cud9.inp
|
||||
# Numerics introduced by major QS refactoring
|
||||
cu2cl6_m3_clp6cud9.inp
|
||||
# Numerics due to new local multiplication.
|
||||
cu2cl6_m1_std.inp
|
||||
# Numerics due to new local multiplication.
|
||||
cu2cl6_m3_std.inp
|
||||
# Numerics due to new local multiplication.
|
||||
cu2cl6_m1_clp6cud9.inp
|
||||
# Numerics due to new local multiplication.
|
||||
cu2cl6_m3_clp6cud9.inp
|
||||
# extended GTH pseudopotentials
|
||||
cu2cl6_m1_std.inp
|
||||
# extended GTH pseudopotentials
|
||||
cu2cl6_m3_std.inp
|
||||
# extended GTH pseudopotentials
|
||||
cu2cl6_m1_clp6cud9.inp
|
||||
#
|
||||
cu2cl6_m1_std.inp
|
||||
#
|
||||
cu2cl6_m3_std.inp
|
||||
#
|
||||
cu2cl6_m1_clp6cud9.inp
|
||||
#
|
||||
cu2cl6_m3_clp6cud9.inp
|
||||
# reset numerics
|
||||
cu2cl6_m3_std.inp
|
||||
# more numerics
|
||||
cu2cl6_m1_std.inp
|
||||
#
|
||||
cu2cl6_m1_std.inp
|
||||
#
|
||||
cu2cl6_m3_std.inp
|
||||
#
|
||||
cu2cl6_m1_clp6cud9.inp
|
||||
|
|
@ -1,3 +0,0 @@
|
|||
#
|
||||
# add files to be reset here
|
||||
#
|
||||
|
|
@ -1,3 +0,0 @@
|
|||
#
|
||||
# add files to be reset here
|
||||
#
|
||||
|
|
@ -1,3 +0,0 @@
|
|||
#
|
||||
# add files to be reset here
|
||||
#
|
||||
|
|
@ -1,3 +0,0 @@
|
|||
#
|
||||
# add files to be reset here
|
||||
#
|
||||
|
|
@ -1,3 +0,0 @@
|
|||
#
|
||||
# add files to be reset here
|
||||
#
|
||||
|
|
@ -1,3 +0,0 @@
|
|||
#
|
||||
# add files to be reset here
|
||||
#
|
||||
|
|
@ -1,3 +0,0 @@
|
|||
#
|
||||
# add files to be reset here
|
||||
#
|
||||
|
|
@ -1,3 +0,0 @@
|
|||
#
|
||||
# add files to be reset here
|
||||
#
|
||||
|
|
@ -1,3 +0,0 @@
|
|||
#
|
||||
# add files to be reset here
|
||||
#
|
||||
|
|
@ -1,3 +0,0 @@
|
|||
#
|
||||
# add files to be reset here
|
||||
#
|
||||
|
|
@ -1,3 +0,0 @@
|
|||
#
|
||||
# add files to be reset here
|
||||
#
|
||||
|
|
@ -1,203 +0,0 @@
|
|||
# Enter input files to reset
|
||||
#
|
||||
H2O-chi-gpw-1.inp
|
||||
#
|
||||
H2O-chi-gpw-2.inp
|
||||
#
|
||||
O2-uks-chi-gpw-1.inp
|
||||
#
|
||||
O2-uks-chi-gpw-2.inp
|
||||
#
|
||||
H2O-chi-gpw-1.inp
|
||||
#
|
||||
H2O-chi-gpw-2.inp
|
||||
#
|
||||
H2O-chi-gpw-1.inp
|
||||
#
|
||||
H2O-chi-gpw-2.inp
|
||||
#
|
||||
O2-uks-chi-gpw-1.inp
|
||||
#
|
||||
O2-uks-chi-gpw-2.inp
|
||||
#
|
||||
H2O-chi-gpw-1.inp
|
||||
#
|
||||
H2O-chi-gpw-2.inp
|
||||
#
|
||||
O2-uks-chi-gpw-1.inp
|
||||
#
|
||||
O2-uks-chi-gpw-2.inp
|
||||
#
|
||||
O2-uks-chi-gpw-1.inp
|
||||
#
|
||||
O2-uks-chi-gpw-2.inp
|
||||
#
|
||||
H2O-chi-gpw-1.inp
|
||||
#
|
||||
H2O-chi-gpw-2.inp
|
||||
#
|
||||
O2-uks-chi-gpw-1.inp
|
||||
#
|
||||
O2-uks-chi-gpw-2.inp
|
||||
#
|
||||
H2O-chi-gpw-1.inp
|
||||
#
|
||||
H2O-chi-gpw-2.inp
|
||||
#
|
||||
O2-uks-chi-gpw-1.inp
|
||||
#
|
||||
O2-uks-chi-gpw-2.inp
|
||||
#
|
||||
H2O-chi-gpw-1.inp
|
||||
#
|
||||
H2O-chi-gpw-2.inp
|
||||
#
|
||||
O2-uks-chi-gpw-1.inp
|
||||
#
|
||||
O2-uks-chi-gpw-2.inp
|
||||
# CODATA 2006
|
||||
H2O-chi-gpw-1.inp
|
||||
H2O-chi-gpw-2.inp
|
||||
O2-uks-chi-gpw-1.inp
|
||||
O2-uks-chi-gpw-2.inp
|
||||
#
|
||||
H2O-chi-gpw-1.inp
|
||||
O2-uks-chi-gpw-1.inp
|
||||
#
|
||||
H2O-chi-gpw-1.inp
|
||||
H2O-chi-gpw-2.inp
|
||||
O2-uks-chi-gpw-1.inp
|
||||
O2-uks-chi-gpw-2.inp
|
||||
|
||||
#
|
||||
H2O-chi-gpw-1.inp
|
||||
#
|
||||
H2O-chi-gpw-2.inp
|
||||
#
|
||||
O2-uks-chi-gpw-1.inp
|
||||
#
|
||||
O2-uks-chi-gpw-2.inp
|
||||
#
|
||||
H2O-chi-gpw-1.inp
|
||||
#
|
||||
H2O-chi-gpw-2.inp
|
||||
#
|
||||
O2-uks-chi-gpw-1.inp
|
||||
#
|
||||
O2-uks-chi-gpw-2.inp
|
||||
#
|
||||
H2O-chi-gpw-1.inp
|
||||
#
|
||||
H2O-chi-gpw-2.inp
|
||||
#
|
||||
O2-uks-chi-gpw-1.inp
|
||||
#
|
||||
O2-uks-chi-gpw-2.inp
|
||||
#
|
||||
H2O-chi-gpw-1.inp
|
||||
#
|
||||
H2O-chi-gpw-2.inp
|
||||
#
|
||||
O2-uks-chi-gpw-1.inp
|
||||
#
|
||||
O2-uks-chi-gpw-2.inp
|
||||
#NL PP rewrite
|
||||
H2O-chi-gpw-1.inp
|
||||
H2O-chi-gpw-2.inp
|
||||
O2-uks-chi-gpw-1.inp
|
||||
O2-uks-chi-gpw-2.inp
|
||||
# New initial guess ATOMIC
|
||||
H2O-chi-gpw-1.inp
|
||||
# New initial guess ATOMIC
|
||||
H2O-chi-gpw-2.inp
|
||||
# New initial guess ATOMIC
|
||||
O2-uks-chi-gpw-1.inp
|
||||
# New initial guess ATOMIC
|
||||
O2-uks-chi-gpw-2.inp
|
||||
#
|
||||
H2O-chi-gpw-1.inp
|
||||
H2O-chi-gpw-2.inp
|
||||
O2-uks-chi-gpw-1.inp
|
||||
O2-uks-chi-gpw-2.inp
|
||||
# FFTW changes
|
||||
O2-uks-chi-gpw-1.inp
|
||||
# FFTW changes
|
||||
O2-uks-chi-gpw-2.inp
|
||||
#
|
||||
H2O-chi-gpw-1.inp
|
||||
H2O-chi-gpw-2.inp
|
||||
#
|
||||
H2O-chi-gpw-1.inp
|
||||
#
|
||||
H2O-chi-gpw-2.inp
|
||||
#
|
||||
H2O-chi-gpw-1.inp
|
||||
#
|
||||
H2O-chi-gpw-2.inp
|
||||
#
|
||||
O2-uks-chi-gpw-1.inp
|
||||
#
|
||||
O2-uks-chi-gpw-2.inp
|
||||
# Refactoring of qs_core_hamiltonian
|
||||
O2-uks-chi-gpw-1.inp
|
||||
# Refactoring of qs_core_hamiltonian
|
||||
O2-uks-chi-gpw-2.inp
|
||||
# reduced precision
|
||||
H2O-chi-gpw-1.inp
|
||||
# reduced precision
|
||||
H2O-chi-gpw-2.inp
|
||||
# reduced precision
|
||||
O2-uks-chi-gpw-1.inp
|
||||
# reduced precision
|
||||
O2-uks-chi-gpw-2.inp
|
||||
# merged linres and ot preconditioner
|
||||
O2-uks-chi-gpw-1.inp
|
||||
# merged linres and ot preconditioner
|
||||
O2-uks-chi-gpw-2.inp
|
||||
# speedup changes for core_ppl
|
||||
O2-uks-chi-gpw-1.inp
|
||||
# speedup changes for core_ppl
|
||||
O2-uks-chi-gpw-2.inp
|
||||
#syevd
|
||||
O2-uks-chi-gpw-1.inp
|
||||
O2-uks-chi-gpw-2.inp
|
||||
# FFTW3 now plans to use SSE by default
|
||||
O2-uks-chi-gpw-1.inp
|
||||
# FFTW3 now plans to use SSE by default
|
||||
O2-uks-chi-gpw-2.inp
|
||||
#
|
||||
O2-uks-chi-gpw-1.inp
|
||||
O2-uks-chi-gpw-3.inp
|
||||
O2-uks-chi-gpw-2.inp
|
||||
#
|
||||
O2-uks-chi-gpw-1.inp
|
||||
#
|
||||
O2-uks-chi-gpw-2.inp
|
||||
# changed eps to 1e-6
|
||||
H2O-chi-gpw-1.inp
|
||||
# changed eps to 1e-6
|
||||
H2O-chi-gpw-2.inp
|
||||
# changed eps to 1e-6
|
||||
O2-uks-chi-gpw-1.inp
|
||||
# changed eps to 1e-6
|
||||
O2-uks-chi-gpw-2.inp
|
||||
# turned on dbcsr_multiply_fm_fm_t
|
||||
O2-uks-chi-gpw-1.inp
|
||||
# turned on dbcsr_multiply_fm_fm_t
|
||||
O2-uks-chi-gpw-2.inp
|
||||
# Numerics introduced by major QS refactoring
|
||||
O2-uks-chi-gpw-1.inp
|
||||
# Numerics introduced by major QS refactoring
|
||||
O2-uks-chi-gpw-2.inp
|
||||
#
|
||||
H2O-chi-gpw-1.inp
|
||||
#
|
||||
H2O-chi-gpw-2.inp
|
||||
#
|
||||
O2-uks-chi-gpw-1.inp
|
||||
#
|
||||
O2-uks-chi-gpw-2.inp
|
||||
#
|
||||
O2-uks-chi-gpw-1.inp
|
||||
#
|
||||
O2-uks-chi-gpw-2.inp
|
||||
|
|
@ -1 +0,0 @@
|
|||
#
|
||||
|
|
@ -1 +0,0 @@
|
|||
#
|
||||
|
|
@ -1 +0,0 @@
|
|||
#
|
||||
|
|
@ -1,8 +0,0 @@
|
|||
#do not accumulate shift in outer scf preconditioner
|
||||
ch4-ch4-gpw-vdw.inp
|
||||
#improvements to full_single inverse
|
||||
ch4-ch4-gpw-vdw.inp
|
||||
new defaults for preconditioner
|
||||
ch4-ch4-gpw-vdw.inp
|
||||
#fix for generalized arnoldi ev
|
||||
ch4-ch4-gpw-vdw.inp
|
||||
|
|
@ -1,4 +0,0 @@
|
|||
#reset due to problems in initialization of test
|
||||
argon13.inp
|
||||
#
|
||||
argon-beef.inp
|
||||
|
|
@ -1,58 +0,0 @@
|
|||
new defaults for preconditioner
|
||||
H2-big-4.inp
|
||||
# improved Hotelling
|
||||
H2-big-4.inp
|
||||
#
|
||||
H2-big-1.inp
|
||||
#
|
||||
H2-big-2.inp
|
||||
#
|
||||
H2-big-3.inp
|
||||
#
|
||||
H2-big-7.inp
|
||||
#
|
||||
H2-big-8.inp
|
||||
#
|
||||
H2-big-9.inp
|
||||
#
|
||||
H2-big-10.inp
|
||||
#
|
||||
H2-big-11.inp
|
||||
#
|
||||
H2-big-12.inp
|
||||
#
|
||||
H2O-32-se-ls-2.inp
|
||||
#
|
||||
H2-big-nimages.inp
|
||||
#
|
||||
H2O-32-dftb-ls-2.inp
|
||||
#
|
||||
H2O-32-dftb-ls-2-2.inp
|
||||
#
|
||||
H2O-32-dftb-ls-3.inp
|
||||
#
|
||||
H2-big-1.inp
|
||||
#
|
||||
H2-big-2.inp
|
||||
#
|
||||
H2-big-3.inp
|
||||
#
|
||||
H2-big-4.inp
|
||||
#
|
||||
H2-big-5.inp
|
||||
#
|
||||
H2-big-6.inp
|
||||
#
|
||||
H2-big-7.inp
|
||||
#
|
||||
H2-big-8.inp
|
||||
#
|
||||
H2-big-9.inp
|
||||
#
|
||||
H2-big-10.inp
|
||||
#
|
||||
H2-big-11.inp
|
||||
#
|
||||
H2-big-12.inp
|
||||
#
|
||||
H2-big-nimages.inp
|
||||
|
|
@ -1,22 +0,0 @@
|
|||
#
|
||||
H2O-32-dftb-trs4.inp
|
||||
#
|
||||
H2O-32-dftb-ls-4.inp
|
||||
#
|
||||
ace_ala_nme_pm6_01.inp
|
||||
#
|
||||
ace_ala_nme_pm6_02.inp
|
||||
#
|
||||
ace_ala_nme_pm6_03.inp
|
||||
#
|
||||
ace_ala_nme_pm6_04.inp
|
||||
#
|
||||
ace_ala_nme_pm6_05.inp
|
||||
#
|
||||
ace_ala_nme_pm6_06.inp
|
||||
#
|
||||
H2O-32-dftb-trs4.inp
|
||||
#
|
||||
H2O-32-dftb-ls-5.inp
|
||||
#
|
||||
H2O-32-dftb-ls-6.inp
|
||||
|
|
@ -1,64 +0,0 @@
|
|||
#
|
||||
H2O-32-dftb-trs4-dyn.inp
|
||||
#
|
||||
H2O-dft-ecube.inp
|
||||
#
|
||||
H2O-restart-write.inp
|
||||
#
|
||||
H2O-restart-read.inp
|
||||
#
|
||||
H2O-restart-read-curvy.inp
|
||||
#
|
||||
ch4_DIIS-TRS4.inp
|
||||
#
|
||||
cho_DIIS-TRS4.inp
|
||||
#
|
||||
H2O-32-dftb-ls-7.inp
|
||||
#
|
||||
H2O-32-dftb-ls-8.inp
|
||||
#
|
||||
H2O-32-dftb-trs4-dyn.inp
|
||||
#
|
||||
H2_curvy-1.inp
|
||||
#
|
||||
H2_curvy-2.inp
|
||||
#
|
||||
H2_curvy-3.inp
|
||||
#
|
||||
H2O-chebyshev-01.inp
|
||||
#
|
||||
H2O-dft-ecube.inp
|
||||
#
|
||||
H2O-dipole.inp
|
||||
#
|
||||
H2O-restart-write.inp
|
||||
#
|
||||
H2O-restart-read.inp
|
||||
#
|
||||
H2O-restart-read-curvy.inp
|
||||
#
|
||||
H2O-dftb-tc2-1.inp
|
||||
#
|
||||
H2O-dftb-tc2-2.inp
|
||||
#
|
||||
ch4_DIIS-TRS4.inp
|
||||
#
|
||||
cho_DIIS-TRS4.inp
|
||||
#
|
||||
H2_curvy-1.inp
|
||||
#
|
||||
H2_curvy-2.inp
|
||||
#
|
||||
H2_curvy-3.inp
|
||||
#
|
||||
H2O-dft-ecube.inp
|
||||
#
|
||||
H2O-dipole.inp
|
||||
#
|
||||
H2O-restart-write.inp
|
||||
#
|
||||
H2O-restart-read.inp
|
||||
#
|
||||
H2O-restart-read-curvy.inp
|
||||
#
|
||||
H2O-curvy-prop.inp
|
||||
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Reference in a new issue