double precision aa,bb,augm,aad,bad,app,bpp,ale6,ael3,ael6,
&aa_lip,bb_lip,aa_aq,bb_aq,sc_aa_tube_par,sc_bb_tube_par,
- & pep_aa_tube,pep_bb_tube
+ & pep_aa_tube,pep_bb_tube,dcavtub,acavtub,bcavtub,ccavtub
double precision wdti,wdti2,wdti4,wdti8,
& wdtii,wdtii2,wdtii4,wdtii8
common /nosehoover_dt/
common /interact/aa_aq(ntyp,ntyp),bb_aq(ntyp,ntyp),
& aa_lip(ntyp,ntyp),bb_lip(ntyp,ntyp),
& sc_aa_tube_par(ntyp),sc_bb_tube_par(ntyp),
- & pep_aa_tube,pep_bb_tube,
+ & pep_aa_tube,pep_bb_tube,acavtub(ntyp),dcavtub(ntyp),
+ & bcavtub(ntyp),ccavtub(ntyp),
& augm(ntyp,ntyp),
& aad(ntyp,2),bad(ntyp,2),app(2,2),bpp(2,2),ael6(2,2),ael3(2,2),
& expon,expon2,nnt,nct,nint_gr(maxres),istart(maxres,maxint_gr),
if (acavtub(iti).eq.0.0d0) go to 667
denominator=(1.0+dcavtub(iti)*rdiff6*rdiff6)
enecavtube(i)=
- & acavtub(iti)*(rdiff+bcavtub(iti)*sqrt(rdiff)+cavtub(iti))
+ & acavtub(iti)*(rdiff+bcavtub(iti)*sqrt(rdiff)+ccavtub(iti))
& /denominator
faccav=(acavtub(iti)*(1.0+bcavtub(iti)/2.0/sqrt(rdiff))
& *denominator-acavtub(iti)*(rdiff+bcavtub(iti)*sqrt(rdiff)
- & +cavtub(iti))*rdiff6**2.0d0/rdiff*dcavtub(iti))
+ & +ccavtub(iti))*rdiff6**2.0d0/rdiff*dcavtub(iti))
& /denominator**2.0d0
fac=fac+faccav
667 continue