--- /dev/null
+3 *** Parameters derived by integrating MP2/6-31G** local energy surfaces ***
+1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2
+6 0 ** Gly-D-Pro-reg
+ 1 -1.02141E+00 -1.21787E+00
+ 2 2.66194E-03 1.01052E-02
+ 3 1.41880E-02 -1.29145E-02
+ 4 -5.54912E-02 -1.54449E-02
+ 5 2.72669E-02 4.68748E-02
+ 6 7.92569E-03 -3.12502E-02
+6 0 ** Gly-D-Ala-reg
+ 1 9.97046E-02 2.66476E-01
+ 2 -1.69687E-02 -4.91316E-02
+ 3 2.50219E-01 -6.24989E-02
+ 4 -1.52445E-01 -1.24202E-01
+ 5 -9.21242E-03 -9.52846E-04
+ 6 6.34622E-03 -4.58307E-03
+6 0 ** Gly-Gly-reg
+ 1 5.82776E-02 8.29421E-03
+ 2 1.17968E-02 -6.32277E-03
+ 3 3.64005E-01 1.64751E-02
+ 4 -1.43911E-01 5.05281E-04
+ 5 -5.30277E-02 -7.79971E-04
+ 6 1.94629E-02 2.41670E-03
+6 0 ** Gly-L-Ala-reg
+ 1 5.77599E-02 -2.82304E-01
+ 2 -2.09639E-02 4.90595E-02
+ 3 2.50483E-01 6.50655E-02
+ 4 -1.48647E-01 1.30048E-01
+ 5 -5.22649E-03 -1.28325E-03
+ 6 6.35252E-03 5.08303E-03
+6 0 ** Gly-L-Pro-reg
+ 1 -1.01829E+00 1.21991E+00
+ 2 -4.01792E-03 -8.94259E-03
+ 3 1.87908E-02 5.17077E-03
+ 4 -5.12543E-02 2.52599E-02
+ 5 1.49226E-02 -4.89988E-02
+ 6 1.82458E-02 2.04167E-02
+6 0 ** L-Ala-D-Pro-reg
+ 1 -3.67336E+00 1.98471E+00
+ 2 -6.26727E-01 -8.14864E-02
+ 3 2.43704E-02 -1.02431E+00
+ 4 3.16312E-01 1.87132E-01
+ 5 2.66420E-01 1.43927E-01
+ 6 -2.65977E-01 5.94169E-02
+6 0 ** L-Ala-D-Ala-reg
+ 1 -7.75462E-01 4.16758E-01
+ 2 2.23510E-02 6.78839E-02
+ 3 2.54868E-01 -8.31567E-02
+ 4 -7.10523E-02 -1.74577E-01
+ 5 3.33282E-02 3.98392E-02
+ 6 1.56054E-04 -1.41661E-02
+6 0 ** L-Ala-Gly-reg
+ 1 -9.76097E-03 1.88109E-01
+ 2 -1.36284E-01 9.92319E-02
+ 3 3.47693E-01 -1.60254E-02
+ 4 -8.42223E-02 -1.02985E-01
+ 5 3.92826E-02 -5.47651E-02
+ 6 -3.83473E-02 -1.30001E-02
+6 0 ** L-Ala-L-Ala-reg
+ 1 9.50994E-01 6.90587E-02
+ 2 1.58320E-01 1.90589E-02
+ 3 2.46886E-01 7.70903E-02
+ 4 -1.29593E-01 -1.47222E-02
+ 5 -8.62477E-03 -9.61802E-03
+ 6 -1.25931E-02 -2.91656E-03
+6 0 ** L-Ala-L-Pro-reg
+ 1 2.58989E+00 3.26816E+00
+ 2 6.06044E-01 -1.39461E-01
+ 3 8.98937E-01 -4.87358E-01
+ 4 3.52383E-01 -4.97235E-02
+ 5 -1.10668E-01 -2.92203E-01
+ 6 9.38381E-02 -2.66500E-01
+6 0 ** L-Pro-D-Pro-reg
+ 1 -3.40143E+00 -3.68917E+00
+ 2 -1.79356E+00 1.27378E+00
+ 3 1.52538E+00 1.51128E-01
+ 4 -1.16399E-01 -9.80625E-01
+ 5 -5.43709E-01 4.32254E-01
+ 6 3.39955E-01 1.28204E-01
+6 0 ** L-Pro-D-Ala-reg
+ 1 -7.91570E-01 1.00745E+00
+ 2 2.89816E-03 -1.42421E-01
+ 3 2.00092E-01 -1.46860E-01
+ 4 4.75906E-02 1.23842E-01
+ 5 -2.88990E-02 -2.23460E-02
+ 6 8.92327E-03 -2.80002E-02
+6 0 ** L-Pro-Gly-reg
+ 1 1.35119E-01 2.20125E-01
+ 2 -8.73225E-02 2.41431E-01
+ 3 2.39583E-01 -2.67706E-02
+ 4 -3.16666E-03 -3.10330E-02
+ 5 1.70093E-02 4.40414E-02
+ 6 2.96664E-02 -3.12498E-02
+6 0 ** L-Pro-L-Ala-reg
+ 1 1.16715E+00 -4.62972E-01
+ 2 1.24597E-02 -9.78932E-02
+ 3 2.45124E-01 7.06736E-02
+ 4 1.39492E-01 -8.17669E-02
+ 5 1.79985E-02 -5.08437E-02
+ 6 1.77828E-02 -5.16668E-03
+6 0 ** L-Pro-L-Pro-reg
+ 1 4.18257E+00 2.68786E+00
+ 2 2.08368E+00 5.31464E-01
+ 3 8.87399E-01 1.16362E+00
+ 4 5.86771E-01 7.55998E-01
+ 5 2.05355E-01 6.41354E-01
+ 6 1.89130E-02 3.44351E-01
+6 0 ** Gly-D-Pro-pir
+ 1 -9.88019E-01 -1.24293E+00
+ 2 1.06829E-03 1.15125E-02
+ 3 1.51330E-02 -1.27370E-02
+ 4 -5.26614E-02 -1.97750E-02
+ 5 1.90733E-02 4.80206E-02
+ 6 1.23388E-02 -2.84168E-02
+6 0 ** Gly-D-Ala-pir
+ 1 -1.19355E-01 3.21472E-01
+ 2 -3.40228E-02 -1.22702E-02
+ 3 -5.22500E-02 -4.87023E-02
+ 4 -4.89546E-02 -9.95207E-02
+ 5 -1.26543E-02 -3.90280E-03
+ 6 8.00385E-03 -7.66649E-03
+6 0 ** Gly-Gly-pir
+ 1 -2.72873E-01 1.92514E-02
+ 2 1.59482E-02 -1.54377E-03
+ 3 5.12966E-02 5.44649E-04
+ 4 -1.43233E-02 7.93858E-04
+ 5 -7.68502E-03 2.96807E-04
+ 6 4.13498E-03 -2.50017E-04
+6 0 ** Gly-L-Ala-pir
+ 1 -1.62300E-01 -3.00444E-01
+ 2 -3.27052E-02 1.25090E-02
+ 3 -5.16865E-02 4.65583E-02
+ 4 -4.21919E-02 1.01036E-01
+ 5 -1.25003E-02 1.63615E-03
+ 6 8.47480E-03 7.49981E-03
+6 0 ** Gly-L-Pro-pir
+ 1 -9.84436E-01 1.24474E+00
+ 2 -5.89634E-03 -9.85506E-03
+ 3 1.96052E-02 4.36965E-03
+ 4 -4.77928E-02 2.99507E-02
+ 5 5.92052E-03 -4.98289E-02
+ 6 2.29989E-02 1.65834E-02
+6 0 ** L-Ala-D-Pro-pir
+ 1 -3.75503E+00 1.67380E+00
+ 2 -4.25199E-01 -1.88312E-01
+ 3 2.04193E-01 -8.44985E-01
+ 4 1.54369E-01 3.25624E-01
+ 5 1.35303E-01 7.96724E-02
+ 6 -2.05630E-01 -8.90834E-02
+6 0 ** L-Ala-D-Ala-pir
+ 1 -1.09092E+00 -2.51392E-01
+ 2 9.04271E-02 1.42502E-01
+ 3 -4.22013E-02 -3.69531E-02
+ 4 8.48879E-02 -1.03202E-01
+ 5 -2.11960E-02 1.97613E-03
+ 6 2.39711E-02 -6.83329E-03
+6 0 ** L-Ala-Gly-pir
+ 1 -2.08211E-01 -7.62821E-01
+ 2 -1.01123E-01 3.10682E-02
+ 3 7.14650E-02 1.80649E-02
+ 4 -8.01895E-04 -3.54351E-02
+ 5 3.05095E-04 -1.70834E-02
+ 6 -5.67702E-03 -2.50185E-04
+6 0 ** L-Ala-L-Ala-pir
+ 1 8.87244E-01 -6.38717E-01
+ 2 1.42558E-01 -3.62356E-02
+ 3 -4.35686E-02 6.24873E-02
+ 4 -1.44298E-01 6.97149E-02
+ 5 -2.79019E-02 2.25419E-02
+ 6 -6.79818E-03 1.90833E-02
+6 0 ** L-Ala-L-Pro-pir
+ 1 2.69694E+00 3.15289E+00
+ 2 6.21240E-01 -1.25854E-01
+ 3 8.05212E-01 -5.51040E-01
+ 4 3.58705E-01 -1.25213E-01
+ 5 -1.26829E-01 -2.38332E-01
+ 6 1.44938E-02 -2.65417E-01
+6 0 ** L-Pro-D-Pro-pir
+ 1 -3.36624E+00 -3.05377E+00
+ 2 -1.25072E+00 1.08327E+00
+ 3 1.13263E+00 -2.74805E-01
+ 4 -3.43766E-01 -5.48177E-01
+ 5 -1.29748E-01 4.77420E-01
+ 6 2.21219E-01 -1.85239E-01
+6 0 ** L-Pro-D-Ala-pir
+ 1 -2.38982E+00 7.41152E-01
+ 2 5.43079E-01 -6.49673E-01
+ 3 -1.73766E-02 2.69034E-01
+ 4 -4.40563E-02 -8.43637E-02
+ 5 4.46222E-02 1.72590E-02
+ 6 -1.90972E-02 6.25085E-03
+6 0 ** L-Pro-Gly-pir
+ 1 -6.26939E-01 -8.78194E-01
+ 2 -6.42376E-02 2.04796E-01
+ 3 1.14011E-01 -2.86647E-02
+ 4 -5.64764E-02 -4.48897E-02
+ 5 6.57227E-03 4.07107E-02
+ 6 1.54402E-02 -1.70000E-02
+6 0 ** L-Pro-L-Ala-pir
+ 1 1.23984E+00 -2.13462E+00
+ 2 -3.76464E-01 -7.10454E-01
+ 3 -2.55890E-01 3.00065E-02
+ 4 -3.83607E-02 7.23851E-02
+ 5 3.77551E-02 2.35303E-02
+ 6 1.40983E-02 -1.62500E-02
+6 0 ** L-Pro-L-Pro-pir
+ 1 3.81625E+00 2.40868E+00
+ 2 1.73689E+00 1.25513E-01
+ 3 7.67722E-01 6.96303E-01
+ 4 5.64661E-01 2.80053E-01
+ 5 3.44489E-01 2.10649E-01
+ 6 2.07140E-01 1.29593E-02
etors_ii=0.0D0
itori=itortyp(itype(i-2))
itori1=itortyp(itype(i-1))
+ if (iabs(itype(i)).eq.20) then
+ iblock=2
+ else
+ iblock=1
+ endif
phii=phi(i)
gloci=0.0D0
C Regular cosine and sine terms
- do j=1,nterm(itori,itori1)
- v1ij=v1(j,itori,itori1)
- v2ij=v2(j,itori,itori1)
+ do j=1,nterm(itori,itori1,iblock)
+ v1ij=v1(j,itori,itori1,iblock)
+ v2ij=v2(j,itori,itori1,iblock)
cosphi=dcos(j*phii)
sinphi=dsin(j*phii)
etors=etors+v1ij*cosphi+v2ij*sinphi
C
cosphi=dcos(0.5d0*phii)
sinphi=dsin(0.5d0*phii)
- do j=1,nlor(itori,itori1)
+ do j=1,nlor(itori,itori1,iblock)
vl1ij=vlor1(j,itori,itori1)
vl2ij=vlor2(j,itori,itori1)
vl3ij=vlor3(j,itori,itori1)
gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
enddo
C Subtract the constant term
- etors=etors-v0(itori,itori1)
+ etors=etors-v0(itori,itori1,iblock)
if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
- & 'etor',i,etors_ii-v0(itori,itori1)
+ & 'etor',i,etors_ii-v0(itori,itori1,iblock)
if (lprn)
& write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
& restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
- & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
+ & (v1(j,itori,itori1,iblock),j=1,6),
+ & (v2(j,itori,itori1,iblock),j=1,6)
gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
enddo
do i=-ntyp,-1
itortyp(i)=-itortyp(-i)
enddo
-c write (iout,*) 'ntortyp',ntortyp
+ write (iout,*) 'ntortyp',ntortyp
do i=0,ntortyp-1
- do j=-ntortyp,ntortyp
+ do j=-ntortyp+1,ntortyp-1
read (itorp,*,end=113,err=113) nterm(i,j,iblock),
& nlor(i,j,iblock)
nterm(-i,-j,iblock)=nterm(i,j,iblock)
& v2(k,i,j,iblock)
v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
- v0ij=v0ij+si*v1(k,i,j)
+ v0ij=v0ij+si*v1(k,i,j,iblock)
si=-si
+ write(iout,*) i,j,k,iblock,nterm(i,j,iblock),v1(k,-i,-j,iblock)
enddo
do k=1,nlor(i,j,iblock)
read (itorp,*,end=113,err=113) kk,vlor1(k,i,j),
do j=1,ntortyp
write (iout,*) 'ityp',i,' jtyp',j
write (iout,*) 'Fourier constants'
- do k=1,nterm(i,j)
- write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j)
+ do k=1,nterm(i,j,iblock)
+ write (iout,'(2(1pe15.5))') v1(k,i,j,iblock),
+ & v2(k,i,j,iblock)
enddo
write (iout,*) 'Lorenz constants'
- do k=1,nlor(i,j)
+ do k=1,nlor(i,j,iblock)
write (iout,'(3(1pe15.5))')
& vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
enddo