X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new_barrier.F;h=8c0706c0df269ff5d1de48f5a3653e0a51f33b54;hb=33ca65593386f7dce46c59efeb0f77b996757cbf;hp=180f1bf0f9d929760c6625305de56adab07c463c;hpb=9b46e3da575cb549a4070ee7d0c75efc729951e6;p=unres.git diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F index 180f1bf..8c0706c 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -2432,11 +2432,78 @@ C C Compute the virtual-bond-torsional-angle dependent quantities needed C to calculate the el-loc multibody terms of various order. C +c write(iout,*) 'nphi=',nphi,nres #ifdef PARMAT do i=ivec_start+2,ivec_end+2 #else do i=3,nres+1 #endif +#ifdef NEWCORR + if (i.gt. nnt+2 .and. i.lt.nct+2) then + iti = itortyp(itype(i-2)) + else + iti=ntortyp+1 + endif +c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then + if (i.gt. nnt+1 .and. i.lt.nct+1) then + iti1 = itortyp(itype(i-1)) + else + iti1=ntortyp+1 + endif +c write(iout,*),i + b1(1,i-2)=bnew1(1,1,iti)*dsin(theta(i-1)/2.0) + & +bnew1(2,1,iti)*dsin(theta(i-1)) + & +bnew1(3,1,iti)*dcos(theta(i-1)/2.0) + gtb1(1,i-2)=bnew1(1,1,iti)*dcos(theta(i-1)/2.0d0)/2.0d0 + & +bnew1(2,1,iti)*dcos(theta(i-1)) + & -bnew1(3,1,iti)*dsin(theta(i-1)/2.0d0)/2.0d0 +c & +bnew1(3,1,iti)*sin(alpha(i))*cos(beta(i)) +c &*(cos(theta(i)/2.0) + b2(1,i-2)=bnew2(1,1,iti)*dsin(theta(i-1)/2.0) + & +bnew2(2,1,iti)*dsin(theta(i-1)) + & +bnew2(3,1,iti)*dcos(theta(i-1)/2.0) +c & +bnew2(3,1,iti)*sin(alpha(i))*cos(beta(i)) +c &*(cos(theta(i)/2.0) + gtb2(1,i-2)=bnew2(1,1,iti)*dcos(theta(i-1)/2.0d0)/2.0d0 + & +bnew2(2,1,iti)*dcos(theta(i-1)) + & -bnew2(3,1,iti)*dsin(theta(i-1)/2.0d0)/2.0d0 +c if (ggb1(1,i).eq.0.0d0) then +c write(iout,*) 'i=',i,ggb1(1,i), +c &bnew1(1,1,iti)*cos(theta(i)/2.0)/2.0, +c &bnew1(2,1,iti)*cos(theta(i)), +c &bnew1(3,1,iti)*sin(theta(i)/2.0)/2.0 +c endif + b1(2,i-2)=bnew1(1,2,iti) + gtb1(2,i-2)=0.0 + b2(2,i-2)=bnew2(1,2,iti) + gtb2(2,i-2)=0.0 + EE(1,1,i-2)=eenew(1,iti)*dcos(theta(i-1)) + EE(1,2,i-2)=eeold(1,2,iti) + EE(2,1,i-2)=eeold(2,1,iti) + EE(2,2,i-2)=eeold(2,2,iti) + gtEE(1,1,i-2)=-eenew(1,iti)*dsin(theta(i-1)) + gtEE(1,2,i-2)=0.0d0 + gtEE(2,2,i-2)=0.0d0 + gtEE(2,1,i-2)=0.0d0 +c EE(2,2,iti)=0.0d0 +c EE(1,2,iti)=0.5d0*eenew(1,iti) +c EE(2,1,iti)=0.5d0*eenew(1,iti) +c b1(2,iti)=bnew1(1,2,iti)*sin(alpha(i))*sin(beta(i)) +c b2(2,iti)=bnew2(1,2,iti)*sin(alpha(i))*sin(beta(i)) + b1tilde(1,i-2)=b1(1,i-2) + b1tilde(2,i-2)=-b1(2,i-2) + b2tilde(1,i-2)=b2(1,i-2) + b2tilde(2,i-2)=-b2(2,i-2) +c write (iout,*) 'i=',i-2,gtb1(2,i-2),gtb1(1,i-2) +c write(iout,*) 'b1=',b1(1,i-2) +c write (iout,*) 'theta=', theta(i-1) + enddo +#ifdef PARMAT + do i=ivec_start+2,ivec_end+2 +#else + do i=3,nres+1 +#endif +#endif if (i .lt. nres+1) then sin1=dsin(phi(i)) cos1=dcos(phi(i)) @@ -2521,8 +2588,18 @@ cd write (iout,*) 'b2',b2(:,iti) cd write (iout,*) 'Ug',Ug(:,:,i-2) c if (i .gt. iatel_s+2) then if (i .gt. nnt+2) then - call matvec2(Ug(1,1,i-2),b2(1,iti),Ub2(1,i-2)) - call matmat2(EE(1,1,iti),Ug(1,1,i-2),EUg(1,1,i-2)) + call matvec2(Ug(1,1,i-2),b2(1,i-2),Ub2(1,i-2)) +#ifdef NEWCORR + call matvec2(Ug(1,1,i-2),gtb2(1,i-2),gUb2(1,i-2)) +c write (iout,*) Ug(1,1,i-2),gtb2(1,i-2),gUb2(1,i-2),"chuj" +#endif +c write(iout,*) "co jest kurwa", iti, EE(1,1,iti),EE(2,1,iti), +c & EE(1,2,iti),EE(2,2,iti) + call matmat2(EE(1,1,i-2),Ug(1,1,i-2),EUg(1,1,i-2)) + call matmat2(gtEE(1,1,i-2),Ug(1,1,i-2),gtEUg(1,1,i-2)) +c write(iout,*) "Macierz EUG", +c & eug(1,1,i-2),eug(1,2,i-2),eug(2,1,i-2), +c & eug(2,2,i-2) if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) & then call matmat2(CC(1,1,iti),Ug(1,1,i-2),CUg(1,1,i-2)) @@ -2544,8 +2621,8 @@ c if (i .gt. iatel_s+2) then enddo enddo endif - call matvec2(Ugder(1,1,i-2),b2(1,iti),Ub2der(1,i-2)) - call matmat2(EE(1,1,iti),Ugder(1,1,i-2),EUgder(1,1,i-2)) + call matvec2(Ugder(1,1,i-2),b2(1,i-2),Ub2der(1,i-2)) + call matmat2(EE(1,1,i-2),Ugder(1,1,i-2),EUgder(1,1,i-2)) do k=1,2 muder(k,i-2)=Ub2der(k,i-2) enddo @@ -2560,9 +2637,9 @@ c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then iti1=ntortyp endif do k=1,2 - mu(k,i-2)=Ub2(k,i-2)+b1(k,iti1) + mu(k,i-2)=Ub2(k,i-2)+b1(k,i-1) enddo -cd write (iout,*) 'mu ',mu(:,i-2) +c write (iout,*) 'mu ',mu(:,i-2),i-2 cd write (iout,*) 'mu1',mu1(:,i-2) cd write (iout,*) 'mu2',mu2(:,i-2) if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0) @@ -2573,7 +2650,7 @@ cd write (iout,*) 'mu2',mu2(:,i-2) call matvec2(Ctilde(1,1,iti1),obrot_der(1,i-2),Ctobrder(1,i-2)) call matvec2(Dtilde(1,1,iti),obrot2_der(1,i-2),Dtobr2der(1,i-2)) C Vectors and matrices dependent on a single virtual-bond dihedral. - call matvec2(DD(1,1,iti),b1tilde(1,iti1),auxvec(1)) + call matvec2(DD(1,1,iti),b1tilde(1,i-1),auxvec(1)) call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2)) call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2)) call matvec2(CC(1,1,iti1),Ub2(1,i-2),CUgb2(1,i-2)) @@ -2890,7 +2967,7 @@ C dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3), & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3) double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4), - & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4) + & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4),gmuij(4) common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33, & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi, & num_conti,j1,j2 @@ -3047,6 +3124,7 @@ c endif if (zmedi.lt.0) zmedi=zmedi+boxzsize num_conti=num_cont_hb(i) +c write(iout,*) "JESTEM W PETLI" call eelecij(i,i+3,ees,evdw1,eel_loc) if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1) & call eturn4(i,eello_turn4) @@ -3159,7 +3237,8 @@ C------------------------------------------------------------------------------- dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3), & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3) double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4), - & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4) + & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4),gmuij1(4),gmuji1(4), + & gmuij2(4),gmuji2(4) common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33, & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi, & num_conti,j1,j2 @@ -3460,6 +3539,7 @@ C Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al. C Macromolecules, 1974, 7, 797-806 for definition). This correlation terms C are computed for EVERY pair of non-contiguous peptide groups. C + if (j.lt.nres-1) then j1=j+1 j2=j-1 @@ -3468,10 +3548,20 @@ C j2=j-2 endif kkk=0 + lll=0 do k=1,2 do l=1,2 kkk=kkk+1 muij(kkk)=mu(k,i)*mu(l,j) +c write(iout,*) 'mumu=', mu(k,i),mu(l,j),i,j,k,l +#ifdef NEWCORR + gmuij1(kkk)=gtb1(k,i+1)*mu(l,j) +c write(iout,*) 'k=',k,i,gtb1(k,i+1),gtb1(k,i+1)*mu(l,j) + gmuij2(kkk)=gUb2(k,i)*mu(l,j) + gmuji1(kkk)=mu(k,i)*gtb1(l,j+1) +c write(iout,*) 'l=',l,j,gtb1(l,j+1),gtb1(l,j+1)*mu(k,i) + gmuji2(kkk)=mu(k,i)*gUb2(l,j) +#endif enddo enddo cd write (iout,*) 'EELEC: i',i,' j',j @@ -3639,6 +3729,51 @@ C Contribution to the local-electrostatic energy coming from the i-j pair & +a33*muij(4) c write (iout,*) 'i',i,' j',j,itype(i),itype(j), c & ' eel_loc_ij',eel_loc_ij +c write(iout,*) 'muije=',muij(1),muij(2),muij(3),muij(4) +C Calculate patrial derivative for theta angle +#ifdef NEWCORR + geel_loc_ij=a22*gmuij1(1) + & +a23*gmuij1(2) + & +a32*gmuij1(3) + & +a33*gmuij1(4) +c write(iout,*) "derivative over thatai" +c write(iout,*) a22*gmuij1(1), a23*gmuij1(2) ,a32*gmuij1(3), +c & a33*gmuij1(4) + gloc(nphi+i,icg)=gloc(nphi+i,icg)+ + & geel_loc_ij*wel_loc +c write(iout,*) "derivative over thatai-1" +c write(iout,*) a22*gmuij2(1), a23*gmuij2(2) ,a32*gmuij2(3), +c & a33*gmuij2(4) + geel_loc_ij= + & a22*gmuij2(1) + & +a23*gmuij2(2) + & +a32*gmuij2(3) + & +a33*gmuij2(4) + gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+ + & geel_loc_ij*wel_loc +c Derivative over j residue + geel_loc_ji=a22*gmuji1(1) + & +a23*gmuji1(2) + & +a32*gmuji1(3) + & +a33*gmuji1(4) +c write(iout,*) "derivative over thataj" +c write(iout,*) a22*gmuji1(1), a23*gmuji1(2) ,a32*gmuji1(3), +c & a33*gmuji1(4) + + gloc(nphi+j,icg)=gloc(nphi+j,icg)+ + & geel_loc_ji*wel_loc + geel_loc_ji= + & +a22*gmuji2(1) + & +a23*gmuji2(2) + & +a32*gmuji2(3) + & +a33*gmuji2(4) +c write(iout,*) "derivative over thataj-1" +c write(iout,*) a22*gmuji2(1), a23*gmuji2(2) ,a32*gmuji2(3), +c & a33*gmuji2(4) + gloc(nphi+j-1,icg)=gloc(nphi+j-1,icg)+ + & geel_loc_ji*wel_loc +#endif +cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') & 'eelloc',i,j,eel_loc_ij @@ -3892,7 +4027,9 @@ C Third- and fourth-order contributions from turns dimension ggg(3) double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2), & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2), - & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2) + & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2),gpizda1(2,2), + & gpizda2(2,2),auxgmat1(2,2),auxgmatt1(2,2), + & auxgmat2(2,2),auxgmatt2(2,2) double precision agg(3,4),aggi(3,4),aggi1(3,4), & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2) common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33, @@ -3916,9 +4053,24 @@ C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC cd call checkint_turn3(i,a_temp,eello_turn3_num) call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1)) +c auxalary matices for theta gradient +c auxalary matrix for i+1 and constant i+2 + call matmat2(gtEUg(1,1,i+1),EUg(1,1,i+2),auxgmat1(1,1)) +c auxalary matrix for i+2 and constant i+1 + call matmat2(EUg(1,1,i+1),gtEUg(1,1,i+2),auxgmat2(1,1)) call transpose2(auxmat(1,1),auxmat1(1,1)) + call transpose2(auxgmat1(1,1),auxgmatt1(1,1)) + call transpose2(auxgmat2(1,1),auxgmatt2(1,1)) call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1)) + call matmat2(a_temp(1,1),auxgmatt1(1,1),gpizda1(1,1)) + call matmat2(a_temp(1,1),auxgmatt2(1,1),gpizda2(1,1)) eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2)) +C Derivatives in theta + gloc(nphi+i,icg)=gloc(nphi+i,icg) + & +0.5d0*(gpizda1(1,1)+gpizda1(2,2))*wturn3 + gloc(nphi+i+1,icg)=gloc(nphi+i+1,icg) + & +0.5d0*(gpizda2(1,1)+gpizda2(2,2))*wturn3 + if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') & 'eturn3',i,j,0.5d0*(pizda(1,1)+pizda(2,2)) cd write (2,*) 'i,',i,' j',j,'eello_turn3', @@ -3992,7 +4144,11 @@ C Third- and fourth-order contributions from turns dimension ggg(3) double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2), & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2), - & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2) + & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2),auxgvec(2), + & auxgEvec1(2),auxgEvec2(2),auxgEvec3(2), + & gte1t(2,2),gte2t(2,2),gte3t(2,2), + & gte1a(2,2),gtae3(2,2),gtae3e2(2,2), ae3gte2(2,2), + & gtEpizda1(2,2),gtEpizda2(2,2),gtEpizda3(2,2) double precision agg(3,4),aggi(3,4),aggi1(3,4), & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2) common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33, @@ -4012,6 +4168,7 @@ C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC cd call checkint_turn4(i,a_temp,eello_turn4_num) c write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2 +c write(iout,*)"WCHODZE W PROGRAM" a_temp(1,1)=a22 a_temp(1,2)=a23 a_temp(2,1)=a32 @@ -4023,33 +4180,100 @@ c write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3 call transpose2(EUg(1,1,i+1),e1t(1,1)) call transpose2(Eug(1,1,i+2),e2t(1,1)) call transpose2(Eug(1,1,i+3),e3t(1,1)) +C Ematrix derivative in theta + call transpose2(gtEUg(1,1,i+1),gte1t(1,1)) + call transpose2(gtEug(1,1,i+2),gte2t(1,1)) + call transpose2(gtEug(1,1,i+3),gte3t(1,1)) call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1)) +c eta1 in derivative theta + call matmat2(gte1t(1,1),a_temp(1,1),gte1a(1,1)) call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1)) - s1=scalar2(b1(1,iti2),auxvec(1)) +c auxgvec is derivative of Ub2 so i+3 theta + call matvec2(e1a(1,1),gUb2(1,i+3),auxgvec(1)) +c auxalary matrix of E i+1 + call matvec2(gte1a(1,1),Ub2(1,i+3),auxgEvec1(1)) +c s1=0.0 +c gs1=0.0 + s1=scalar2(b1(1,i+2),auxvec(1)) +c derivative of theta i+2 with constant i+3 + gs23=scalar2(gtb1(1,i+2),auxvec(1)) +c derivative of theta i+2 with constant i+2 + gs32=scalar2(b1(1,i+2),auxgvec(1)) +c derivative of E matix in theta of i+1 + gsE13=scalar2(b1(1,i+2),auxgEvec1(1)) + call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1)) +c ea31 in derivative theta + call matmat2(a_temp(1,1),gte3t(1,1),gtae3(1,1)) call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1)) - s2=scalar2(b1(1,iti1),auxvec(1)) +c auxilary matrix auxgvec of Ub2 with constant E matirx + call matvec2(ae3(1,1),gUb2(1,i+2),auxgvec(1)) +c auxilary matrix auxgEvec1 of E matix with Ub2 constant + call matvec2(gtae3(1,1),Ub2(1,i+2),auxgEvec3(1)) + +c s2=0.0 +c gs2=0.0 + s2=scalar2(b1(1,i+1),auxvec(1)) +c derivative of theta i+1 with constant i+3 + gs13=scalar2(gtb1(1,i+1),auxvec(1)) +c derivative of theta i+2 with constant i+1 + gs21=scalar2(b1(1,i+1),auxgvec(1)) +c derivative of theta i+3 with constant i+1 + gsE31=scalar2(b1(1,i+1),auxgEvec3(1)) +c write(iout,*) gs1,gs2,'i=',i,auxgvec(1),gUb2(1,i+2),gtb1(1,i+2), +c & gtb1(1,i+1) call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1)) +c two derivatives over diffetent matrices +c gtae3e2 is derivative over i+3 + call matmat2(gtae3(1,1),e2t(1,1),gtae3e2(1,1)) +c ae3gte2 is derivative over i+2 + call matmat2(ae3(1,1),gte2t(1,1),ae3gte2(1,1)) call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1)) +c three possible derivative over theta E matices +c i+1 + call matmat2(ae3e2(1,1),gte1t(1,1),gtEpizda1(1,1)) +c i+2 + call matmat2(ae3gte2(1,1),e1t(1,1),gtEpizda2(1,1)) +c i+3 + call matmat2(gtae3e2(1,1),e1t(1,1),gtEpizda3(1,1)) s3=0.5d0*(pizda(1,1)+pizda(2,2)) + + gsEE1=0.5d0*(gtEpizda1(1,1)+gtEpizda1(2,2)) + gsEE2=0.5d0*(gtEpizda2(1,1)+gtEpizda2(2,2)) + gsEE3=0.5d0*(gtEpizda3(1,1)+gtEpizda3(2,2)) + eello_turn4=eello_turn4-(s1+s2+s3) c write(iout,*)'chujOWO', auxvec(1),b1(1,iti2) if (energy_dec) write (iout,'(a6,2i5,0pf7.3,3f7.3)') & 'eturn4',i,j,-(s1+s2+s3),s1,s2,s3 cd write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3), cd & ' eello_turn4_num',8*eello_turn4_num +#ifdef NEWCORR + gloc(nphi+i,icg)=gloc(nphi+i,icg) + & -(gs13+gsE13+gsEE1)*wturn4 + gloc(nphi+i+1,icg)= gloc(nphi+i+1,icg) + & -(gs23+gs21+gsEE2)*wturn4 + gloc(nphi+i+2,icg)= gloc(nphi+i+2,icg) + & -(gs32+gsE31+gsEE3)*wturn4 +c gloc(nphi+i+1,icg)=gloc(nphi+i+1,icg)- +c & gs2 +#endif + if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') + & 'eturn4',i,j,-(s1+s2+s3) +c write (iout,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3), +c & ' eello_turn4_num',8*eello_turn4_num C Derivatives in gamma(i) call transpose2(EUgder(1,1,i+1),e1tder(1,1)) call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1)) call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1)) - s1=scalar2(b1(1,iti2),auxvec(1)) + s1=scalar2(b1(1,i+2),auxvec(1)) call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1)) s3=0.5d0*(pizda(1,1)+pizda(2,2)) gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3) C Derivatives in gamma(i+1) call transpose2(EUgder(1,1,i+2),e2tder(1,1)) call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1)) - s2=scalar2(b1(1,iti1),auxvec(1)) + s2=scalar2(b1(1,i+1),auxvec(1)) call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1)) call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1)) s3=0.5d0*(pizda(1,1)+pizda(2,2)) @@ -4057,10 +4281,10 @@ C Derivatives in gamma(i+1) C Derivatives in gamma(i+2) call transpose2(EUgder(1,1,i+3),e3tder(1,1)) call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1)) - s1=scalar2(b1(1,iti2),auxvec(1)) + s1=scalar2(b1(1,i+2),auxvec(1)) call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1)) call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1)) - s2=scalar2(b1(1,iti1),auxvec(1)) + s2=scalar2(b1(1,i+1),auxvec(1)) call matmat2(auxmat(1,1),e2t(1,1),auxmat3(1,1)) call matmat2(auxmat3(1,1),e1t(1,1),pizda(1,1)) s3=0.5d0*(pizda(1,1)+pizda(2,2)) @@ -4075,10 +4299,10 @@ C Derivatives of this turn contributions in DC(i+2) a_temp(2,2)=agg(l,4) call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1)) call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1)) - s1=scalar2(b1(1,iti2),auxvec(1)) + s1=scalar2(b1(1,i+2),auxvec(1)) call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1)) call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1)) - s2=scalar2(b1(1,iti1),auxvec(1)) + s2=scalar2(b1(1,i+1),auxvec(1)) call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1)) call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1)) s3=0.5d0*(pizda(1,1)+pizda(2,2)) @@ -4094,10 +4318,10 @@ C Remaining derivatives of this turn contribution a_temp(2,2)=aggi(l,4) call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1)) call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1)) - s1=scalar2(b1(1,iti2),auxvec(1)) + s1=scalar2(b1(1,i+2),auxvec(1)) call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1)) call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1)) - s2=scalar2(b1(1,iti1),auxvec(1)) + s2=scalar2(b1(1,i+1),auxvec(1)) call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1)) call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1)) s3=0.5d0*(pizda(1,1)+pizda(2,2)) @@ -4108,10 +4332,10 @@ C Remaining derivatives of this turn contribution a_temp(2,2)=aggi1(l,4) call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1)) call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1)) - s1=scalar2(b1(1,iti2),auxvec(1)) + s1=scalar2(b1(1,i+2),auxvec(1)) call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1)) call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1)) - s2=scalar2(b1(1,iti1),auxvec(1)) + s2=scalar2(b1(1,i+1),auxvec(1)) call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1)) call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1)) s3=0.5d0*(pizda(1,1)+pizda(2,2)) @@ -4122,10 +4346,10 @@ C Remaining derivatives of this turn contribution a_temp(2,2)=aggj(l,4) call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1)) call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1)) - s1=scalar2(b1(1,iti2),auxvec(1)) + s1=scalar2(b1(1,i+2),auxvec(1)) call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1)) call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1)) - s2=scalar2(b1(1,iti1),auxvec(1)) + s2=scalar2(b1(1,i+1),auxvec(1)) call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1)) call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1)) s3=0.5d0*(pizda(1,1)+pizda(2,2)) @@ -4136,10 +4360,10 @@ C Remaining derivatives of this turn contribution a_temp(2,2)=aggj1(l,4) call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1)) call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1)) - s1=scalar2(b1(1,iti2),auxvec(1)) + s1=scalar2(b1(1,i+2),auxvec(1)) call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1)) call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1)) - s2=scalar2(b1(1,iti1),auxvec(1)) + s2=scalar2(b1(1,i+1),auxvec(1)) call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1)) call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1)) s3=0.5d0*(pizda(1,1)+pizda(2,2)) @@ -4657,7 +4881,6 @@ C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds C 15/02/13 CC dynamic SSbond - additional check if (ii.gt.nres & .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then ->>>>>>> f5379d3246c4bd95e946c4d35d4a1c13e329c4cb call ssbond_ene(iii,jjj,eij) ehpb=ehpb+2*eij endif @@ -5330,7 +5553,7 @@ c lprn1=.false. etheta=etheta+ethetai if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1 - gloc(nphi+i-2,icg)=wang*dethetai+ gloc(nphi+i-2,icg) + gloc(nphi+i-2,icg)=wang*dethetai+gloc(nphi+i-2,icg) enddo return end @@ -7453,10 +7676,10 @@ C--------------------------------------------------------------------------- do iii=1,2 dipi(iii,1)=Ub2(iii,i) dipderi(iii)=Ub2der(iii,i) - dipi(iii,2)=b1(iii,iti1) + dipi(iii,2)=b1(iii,i+1) dipj(iii,1)=Ub2(iii,j) dipderj(iii)=Ub2der(iii,j) - dipj(iii,2)=b1(iii,itj1) + dipj(iii,2)=b1(iii,j+1) enddo kkk=0 do iii=1,2 @@ -7636,26 +7859,26 @@ C They are needed only when the fifth- or the sixth-order cumulants are C indluded. IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN call transpose2(AEA(1,1,1),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1)) + call matvec2(auxmat(1,1),b1(1,i),AEAb1(1,1,1)) call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1)) call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1)) call transpose2(AEAderg(1,1,1),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1)) + call matvec2(auxmat(1,1),b1(1,i),AEAb1derg(1,1,1)) call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1)) - call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1)) - call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1)) + call matvec2(AEA(1,1,1),b1(1,k+1),AEAb1(1,2,1)) + call matvec2(AEAderg(1,1,1),b1(1,k+1),AEAb1derg(1,2,1)) call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1)) call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1)) call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1)) call transpose2(AEA(1,1,2),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,itj),AEAb1(1,1,2)) + call matvec2(auxmat(1,1),b1(1,j),AEAb1(1,1,2)) call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2)) call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2)) call transpose2(AEAderg(1,1,2),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,itj),AEAb1derg(1,1,2)) + call matvec2(auxmat(1,1),b1(1,j),AEAb1derg(1,1,2)) call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2)) - call matvec2(AEA(1,1,2),b1(1,itl1),AEAb1(1,2,2)) - call matvec2(AEAderg(1,1,2),b1(1,itl1),AEAb1derg(1,2,2)) + call matvec2(AEA(1,1,2),b1(1,l+1),AEAb1(1,2,2)) + call matvec2(AEAderg(1,1,2),b1(1,l+1),AEAb1derg(1,2,2)) call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2)) call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2)) call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2)) @@ -7664,20 +7887,20 @@ C Calculate the Cartesian derivatives of the vectors. do kkk=1,5 do lll=1,3 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,iti), + call matvec2(auxmat(1,1),b1(1,i), & AEAb1derx(1,lll,kkk,iii,1,1)) call matvec2(auxmat(1,1),Ub2(1,i), & AEAb2derx(1,lll,kkk,iii,1,1)) - call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1), + call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,k+1), & AEAb1derx(1,lll,kkk,iii,2,1)) call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1), & AEAb2derx(1,lll,kkk,iii,2,1)) call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,itj), + call matvec2(auxmat(1,1),b1(1,j), & AEAb1derx(1,lll,kkk,iii,1,2)) call matvec2(auxmat(1,1),Ub2(1,j), & AEAb2derx(1,lll,kkk,iii,1,2)) - call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itl1), + call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,l+1), & AEAb1derx(1,lll,kkk,iii,2,2)) call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1), & AEAb2derx(1,lll,kkk,iii,2,2)) @@ -7774,26 +7997,26 @@ C indluded. IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or. & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN call transpose2(AEA(1,1,1),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,iti),AEAb1(1,1,1)) + call matvec2(auxmat(1,1),b1(1,i),AEAb1(1,1,1)) call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1)) call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1)) call transpose2(AEAderg(1,1,1),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,iti),AEAb1derg(1,1,1)) + call matvec2(auxmat(1,1),b1(1,i),AEAb1derg(1,1,1)) call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1)) - call matvec2(AEA(1,1,1),b1(1,itk1),AEAb1(1,2,1)) - call matvec2(AEAderg(1,1,1),b1(1,itk1),AEAb1derg(1,2,1)) + call matvec2(AEA(1,1,1),b1(1,k+1),AEAb1(1,2,1)) + call matvec2(AEAderg(1,1,1),b1(1,k+1),AEAb1derg(1,2,1)) call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1)) call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1)) call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1)) call transpose2(AEA(1,1,2),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,itj1),AEAb1(1,1,2)) + call matvec2(auxmat(1,1),b1(1,j+1),AEAb1(1,1,2)) call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2)) call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2)) call transpose2(AEAderg(1,1,2),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,itl),AEAb1(1,1,2)) + call matvec2(auxmat(1,1),b1(1,l),AEAb1(1,1,2)) call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2)) - call matvec2(AEA(1,1,2),b1(1,itj1),AEAb1(1,2,2)) - call matvec2(AEAderg(1,1,2),b1(1,itj1),AEAb1derg(1,2,2)) + call matvec2(AEA(1,1,2),b1(1,j+1),AEAb1(1,2,2)) + call matvec2(AEAderg(1,1,2),b1(1,j+1),AEAb1derg(1,2,2)) call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2)) call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2)) call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2)) @@ -7802,20 +8025,20 @@ C Calculate the Cartesian derivatives of the vectors. do kkk=1,5 do lll=1,3 call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,iti), + call matvec2(auxmat(1,1),b1(1,i), & AEAb1derx(1,lll,kkk,iii,1,1)) call matvec2(auxmat(1,1),Ub2(1,i), & AEAb2derx(1,lll,kkk,iii,1,1)) - call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,itk1), + call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,k+1), & AEAb1derx(1,lll,kkk,iii,2,1)) call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1), & AEAb2derx(1,lll,kkk,iii,2,1)) call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1)) - call matvec2(auxmat(1,1),b1(1,itl), + call matvec2(auxmat(1,1),b1(1,l), & AEAb1derx(1,lll,kkk,iii,1,2)) call matvec2(auxmat(1,1),Ub2(1,l), & AEAb2derx(1,lll,kkk,iii,1,2)) - call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,itj1), + call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,j+1), & AEAb1derx(1,lll,kkk,iii,2,2)) call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j), & AEAb2derx(1,lll,kkk,iii,2,2)) @@ -8112,7 +8335,7 @@ C Contribution from graph II call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1)) vv(1)=pizda(1,1)+pizda(2,2) vv(2)=pizda(2,1)-pizda(1,2) - eello5_2=scalar2(AEAb1(1,2,1),b1(1,itk)) + eello5_2=scalar2(AEAb1(1,2,1),b1(1,k)) & -0.5d0*scalar2(vv(1),Ctobr(1,k)) C Explicit gradient in virtual-dihedral angles. g_corr5_loc(k-1)=g_corr5_loc(k-1) @@ -8122,11 +8345,11 @@ C Explicit gradient in virtual-dihedral angles. vv(2)=pizda(2,1)-pizda(1,2) if (l.eq.j+1) then g_corr5_loc(l-1)=g_corr5_loc(l-1) - & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk)) + & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,k)) & -0.5d0*scalar2(vv(1),Ctobr(1,k))) else g_corr5_loc(j-1)=g_corr5_loc(j-1) - & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,itk)) + & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,k)) & -0.5d0*scalar2(vv(1),Ctobr(1,k))) endif C Cartesian gradient @@ -8138,7 +8361,7 @@ C Cartesian gradient vv(1)=pizda(1,1)+pizda(2,2) vv(2)=pizda(2,1)-pizda(1,2) derx(lll,kkk,iii)=derx(lll,kkk,iii) - & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,itk)) + & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,k)) & -0.5d0*scalar2(vv(1),Ctobr(1,k)) enddo enddo @@ -8193,7 +8416,7 @@ cd1110 continue call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1)) vv(1)=pizda(1,1)+pizda(2,2) vv(2)=pizda(2,1)-pizda(1,2) - eello5_4=scalar2(AEAb1(1,2,2),b1(1,itl)) + eello5_4=scalar2(AEAb1(1,2,2),b1(1,l)) & -0.5d0*scalar2(vv(1),Ctobr(1,l)) C Explicit gradient in virtual-dihedral angles. g_corr5_loc(l-1)=g_corr5_loc(l-1) @@ -8202,7 +8425,7 @@ C Explicit gradient in virtual-dihedral angles. vv(1)=pizda(1,1)+pizda(2,2) vv(2)=pizda(2,1)-pizda(1,2) g_corr5_loc(k-1)=g_corr5_loc(k-1) - & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itl)) + & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,l)) & -0.5d0*scalar2(vv(1),Ctobr(1,l))) C Cartesian gradient do iii=1,2 @@ -8213,7 +8436,7 @@ C Cartesian gradient vv(1)=pizda(1,1)+pizda(2,2) vv(2)=pizda(2,1)-pizda(1,2) derx(lll,kkk,iii)=derx(lll,kkk,iii) - & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itl)) + & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,l)) & -0.5d0*scalar2(vv(1),Ctobr(1,l)) enddo enddo @@ -8266,7 +8489,7 @@ C Contribution from graph IV call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1)) vv(1)=pizda(1,1)+pizda(2,2) vv(2)=pizda(2,1)-pizda(1,2) - eello5_4=scalar2(AEAb1(1,2,2),b1(1,itj)) + eello5_4=scalar2(AEAb1(1,2,2),b1(1,j)) & -0.5d0*scalar2(vv(1),Ctobr(1,j)) C Explicit gradient in virtual-dihedral angles. g_corr5_loc(j-1)=g_corr5_loc(j-1) @@ -8275,7 +8498,7 @@ C Explicit gradient in virtual-dihedral angles. vv(1)=pizda(1,1)+pizda(2,2) vv(2)=pizda(2,1)-pizda(1,2) g_corr5_loc(k-1)=g_corr5_loc(k-1) - & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,itj)) + & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,j)) & -0.5d0*scalar2(vv(1),Ctobr(1,j))) C Cartesian gradient do iii=1,2 @@ -8286,7 +8509,7 @@ C Cartesian gradient vv(1)=pizda(1,1)+pizda(2,2) vv(2)=pizda(2,1)-pizda(1,2) derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii) - & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,itj)) + & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,j)) & -0.5d0*scalar2(vv(1),Ctobr(1,j)) enddo enddo @@ -8568,8 +8791,8 @@ CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC vv1(1)=pizda1(1,1)-pizda1(2,2) vv1(2)=pizda1(1,2)+pizda1(2,1) s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i)) - vv(1)=AEAb1(1,2,imat)*b1(1,itk)-AEAb1(2,2,imat)*b1(2,itk) - vv(2)=AEAb1(1,2,imat)*b1(2,itk)+AEAb1(2,2,imat)*b1(1,itk) + vv(1)=AEAb1(1,2,imat)*b1(1,k)-AEAb1(2,2,imat)*b1(2,k) + vv(2)=AEAb1(1,2,imat)*b1(2,k)+AEAb1(2,2,imat)*b1(1,k) s5=scalar2(vv(1),Dtobr2(1,i)) cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5 eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5) @@ -8582,8 +8805,8 @@ cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5 call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1)) vv1(1)=pizda1(1,1)-pizda1(2,2) vv1(2)=pizda1(1,2)+pizda1(2,1) - vv(1)=AEAb1derg(1,2,imat)*b1(1,itk)-AEAb1derg(2,2,imat)*b1(2,itk) - vv(2)=AEAb1derg(1,2,imat)*b1(2,itk)+AEAb1derg(2,2,imat)*b1(1,itk) + vv(1)=AEAb1derg(1,2,imat)*b1(1,k)-AEAb1derg(2,2,imat)*b1(2,k) + vv(2)=AEAb1derg(1,2,imat)*b1(2,k)+AEAb1derg(2,2,imat)*b1(1,k) if (l.eq.j+1) then g_corr6_loc(l-1)=g_corr6_loc(l-1) & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i)) @@ -8622,10 +8845,10 @@ cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5 vv1(1)=pizda1(1,1)-pizda1(2,2) vv1(2)=pizda1(1,2)+pizda1(2,1) s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i)) - vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,itk) - & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,itk) - vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,itk) - & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,itk) + vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,k) + & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,k) + vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,k) + & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,k) s5=scalar2(vv(1),Dtobr2(1,i)) derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5) enddo @@ -8865,10 +9088,10 @@ C energy moment and not to the cluster cumulant. #ifdef MOMENT s1=dip(4,jj,i)*dip(4,kk,k) #endif - call matvec2(AECA(1,1,1),b1(1,itk1),auxvec(1)) - s2=0.5d0*scalar2(b1(1,itk),auxvec(1)) - call matvec2(AECA(1,1,2),b1(1,itl1),auxvec(1)) - s3=0.5d0*scalar2(b1(1,itj1),auxvec(1)) + call matvec2(AECA(1,1,1),b1(1,k+1),auxvec(1)) + s2=0.5d0*scalar2(b1(1,k),auxvec(1)) + call matvec2(AECA(1,1,2),b1(1,l+1),auxvec(1)) + s3=0.5d0*scalar2(b1(1,j+1),auxvec(1)) call transpose2(EE(1,1,itk),auxmat(1,1)) call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1)) vv(1)=pizda(1,1)+pizda(2,2) @@ -8883,13 +9106,13 @@ cd & "sum",-(s2+s3+s4) #endif c eello6_graph3=-s4 C Derivatives in gamma(k-1) - call matvec2(AECAderg(1,1,2),b1(1,itl1),auxvec(1)) - s3=0.5d0*scalar2(b1(1,itj1),auxvec(1)) + call matvec2(AECAderg(1,1,2),b1(1,l+1),auxvec(1)) + s3=0.5d0*scalar2(b1(1,j+1),auxvec(1)) s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k)) g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4) C Derivatives in gamma(l-1) - call matvec2(AECAderg(1,1,1),b1(1,itk1),auxvec(1)) - s2=0.5d0*scalar2(b1(1,itk),auxvec(1)) + call matvec2(AECAderg(1,1,1),b1(1,k+1),auxvec(1)) + s2=0.5d0*scalar2(b1(1,k),auxvec(1)) call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1)) vv(1)=pizda(1,1)+pizda(2,2) vv(2)=pizda(2,1)-pizda(1,2) @@ -8906,12 +9129,12 @@ C Cartesian derivatives. s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k) endif #endif - call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,itk1), + call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,k+1), & auxvec(1)) - s2=0.5d0*scalar2(b1(1,itk),auxvec(1)) - call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,itl1), + s2=0.5d0*scalar2(b1(1,k),auxvec(1)) + call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,l+1), & auxvec(1)) - s3=0.5d0*scalar2(b1(1,itj1),auxvec(1)) + s3=0.5d0*scalar2(b1(1,j+1),auxvec(1)) call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1), & pizda(1,1)) vv(1)=pizda(1,1)+pizda(2,2) @@ -8999,11 +9222,11 @@ cd & ' itl',itl,' itl1',itl1 call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1)) s2=0.5d0*scalar2(Ub2(1,i),auxvec(1)) if (j.eq.l+1) then - call matvec2(ADtEA1(1,1,3-imat),b1(1,itj1),auxvec1(1)) - s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1)) + call matvec2(ADtEA1(1,1,3-imat),b1(1,j+1),auxvec1(1)) + s3=-0.5d0*scalar2(b1(1,j),auxvec1(1)) else - call matvec2(ADtEA1(1,1,3-imat),b1(1,itl1),auxvec1(1)) - s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1)) + call matvec2(ADtEA1(1,1,3-imat),b1(1,l+1),auxvec1(1)) + s3=-0.5d0*scalar2(b1(1,l),auxvec1(1)) endif call transpose2(EUg(1,1,k),auxmat(1,1)) call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1)) @@ -9027,11 +9250,11 @@ C Derivatives in gamma(i-1) #endif s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1)) if (j.eq.l+1) then - call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itj1),auxvec1(1)) - s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1)) + call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,j+1),auxvec1(1)) + s3=-0.5d0*scalar2(b1(1,j),auxvec1(1)) else - call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,itl1),auxvec1(1)) - s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1)) + call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,l+1),auxvec1(1)) + s3=-0.5d0*scalar2(b1(1,l),auxvec1(1)) endif s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i)) if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then @@ -9060,11 +9283,11 @@ C Derivatives in gamma(k-1) call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1)) s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1)) if (j.eq.l+1) then - call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itj1),auxvec1(1)) - s3=-0.5d0*scalar2(b1(1,itj),auxvec1(1)) + call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,j+1),auxvec1(1)) + s3=-0.5d0*scalar2(b1(1,j),auxvec1(1)) else - call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,itl1),auxvec1(1)) - s3=-0.5d0*scalar2(b1(1,itl),auxvec1(1)) + call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,l+1),auxvec1(1)) + s3=-0.5d0*scalar2(b1(1,l),auxvec1(1)) endif call transpose2(EUgder(1,1,k),auxmat1(1,1)) call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1)) @@ -9130,12 +9353,12 @@ C Cartesian derivatives. s2=0.5d0*scalar2(Ub2(1,i),auxvec(1)) if (j.eq.l+1) then call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat), - & b1(1,itj1),auxvec(1)) - s3=-0.5d0*scalar2(b1(1,itj),auxvec(1)) + & b1(1,j+1),auxvec(1)) + s3=-0.5d0*scalar2(b1(1,j),auxvec(1)) else call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat), - & b1(1,itl1),auxvec(1)) - s3=-0.5d0*scalar2(b1(1,itl),auxvec(1)) + & b1(1,l+1),auxvec(1)) + s3=-0.5d0*scalar2(b1(1,l),auxvec(1)) endif call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1), & pizda(1,1)) @@ -9235,12 +9458,12 @@ cd write (2,*) 'eello6_5',eello6_5 #ifdef MOMENT call transpose2(AEA(1,1,1),auxmat(1,1)) call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1)) - ss1=scalar2(Ub2(1,i+2),b1(1,itl)) + ss1=scalar2(Ub2(1,i+2),b1(1,l)) s1 = (auxmat(1,1)+auxmat(2,2))*ss1 #endif - call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1)) + call matvec2(EUg(1,1,i+2),b1(1,l),vtemp1(1)) call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1)) - s2 = scalar2(b1(1,itk),vtemp1(1)) + s2 = scalar2(b1(1,k),vtemp1(1)) #ifdef MOMENT call transpose2(AEA(1,1,2),atemp(1,1)) call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1)) @@ -9255,7 +9478,7 @@ cd write (2,*) 'eello6_5',eello6_5 call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1)) call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1)) call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1)) - ss13 = scalar2(b1(1,itk),vtemp4(1)) + ss13 = scalar2(b1(1,k),vtemp4(1)) s13 = (gtemp(1,1)+gtemp(2,2))*ss13 #endif c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13 @@ -9289,12 +9512,12 @@ C Derivatives in gamma(i+3) #ifdef MOMENT call transpose2(AEA(1,1,1),auxmatd(1,1)) call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1)) - ss1d=scalar2(Ub2der(1,i+2),b1(1,itl)) + ss1d=scalar2(Ub2der(1,i+2),b1(1,l)) s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d #endif - call matvec2(EUgder(1,1,i+2),b1(1,itl),vtemp1d(1)) + call matvec2(EUgder(1,1,i+2),b1(1,l),vtemp1d(1)) call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1)) - s2d = scalar2(b1(1,itk),vtemp1d(1)) + s2d = scalar2(b1(1,k),vtemp1d(1)) #ifdef MOMENT call matvec2(Ug2der(1,1,i+2),dd(1,1,itk1),vtemp2d(1)) s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,itl),vtemp2d(1)) @@ -9342,9 +9565,9 @@ C Derivatives in gamma(i+5) call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1)) s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1 #endif - call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1d(1)) + call matvec2(EUg(1,1,i+2),b1(1,l),vtemp1d(1)) call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1)) - s2d = scalar2(b1(1,itk),vtemp1d(1)) + s2d = scalar2(b1(1,k),vtemp1d(1)) #ifdef MOMENT call transpose2(AEA(1,1,2),atempd(1,1)) call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1)) @@ -9354,7 +9577,7 @@ C Derivatives in gamma(i+5) s12d = scalar2(Ub2(1,i+2),vtemp3d(1)) #ifdef MOMENT call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1)) - ss13d = scalar2(b1(1,itk),vtemp4d(1)) + ss13d = scalar2(b1(1,k),vtemp4d(1)) s13d = (gtemp(1,1)+gtemp(2,2))*ss13d #endif c s1d=0.0d0 @@ -9378,10 +9601,10 @@ C Cartesian derivatives call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1)) s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1 #endif - call matvec2(EUg(1,1,i+2),b1(1,itl),vtemp1(1)) + call matvec2(EUg(1,1,i+2),b1(1,l),vtemp1(1)) call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1), & vtemp1d(1)) - s2d = scalar2(b1(1,itk),vtemp1d(1)) + s2d = scalar2(b1(1,k),vtemp1d(1)) #ifdef MOMENT call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1)) call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1)) @@ -9425,7 +9648,7 @@ c s13d=0.0d0 derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4), & vtemp4d(1)) - ss13d = scalar2(b1(1,itk),vtemp4d(1)) + ss13d = scalar2(b1(1,k),vtemp4d(1)) s13d = (gtemp(1,1)+gtemp(2,2))*ss13d derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d enddo