!el real(kind=8) :: energia(0:max_ene)
#ifdef MPI
integer :: tmax_t,upindE_p
- real(kind=8) :: fi_p(MaxR,MaxT_h,nParmSet) !(MaxR,MaxT_h,Max_Parm)
+ real(kind=8) :: fi_p(MaxR,MaxT_h,nParmSet), &
+ fi_p_min(MaxR,MaxT_h,nParmSet) !(MaxR,MaxT_h,Max_Parm)
real(kind=8),dimension(0:nGridT,nParmSet) :: sumW_p,sumE_p,&
sumEbis_p,sumEsq_p !(0:nGridT,Max_Parm)
real(kind=8),dimension(MaxQ1,0:nGridT,nParmSet) :: sumQ_p,&
hfin_ent_p(0:MaxHdim),histE_p(0:maxindE),sumH,&
hrmsrgy_p(0:MaxBinRgy,0:MaxBinRms,maxT_h)
real(kind=8) :: rgymin_t,rmsmin_t,rgymax_t,rmsmax_t
- real(kind=8) :: potEmin_t!,entmin_p,entmax_p
+ real(kind=8) :: potEmin_t,potEmin_t_all(maxT_h,Max_Parm)!,entmin_p,entmax_p
! integer :: histent_p(0:2000)
logical :: lprint=.true.
#endif
hfin(0:MaxHdim,maxT_h),histE(0:maxindE),&
hrmsrgy(0:MaxBinRgy,0:MaxBinRms,maxT_h),&
potEmin,ent,&
- hfin_ent(0:MaxHdim),vmax,aux
+ hfin_ent(0:MaxHdim),vmax,aux,fi_min(MaxR,maxT_h,nParmSet), &
+ potEmin_all(maxT_h,Max_Parm),potEmin_min,entfac_min
real(kind=8) :: fT(6),fTprim(6),fTbis(6),quot,quotl1,quotl,kfacl,&
eprim,ebis,temper,kfac=2.4d0,T0=300.0d0,startGridT=200.0d0,&
eplus,eminus,logfac,tanhT,tt
dmin=0.0d0
tmax=0
potEmin=1.0d10
+ do i=1,nParmset
+ do j=1,nT_h(i)
+ potEmin_all(j,i)=1.0d15
+ enddo
+ enddo
+ entfac_min=1.0d10
rgymin=1.0d10
rmsmin=1.0d10
rgymax=0.0d0
call MPI_AllReduce(tmax,tmax_t,1,MPI_INTEGER,MPI_MAX,&
WHAM_COMM,IERROR)
tmax=tmax_t
- call MPI_AllReduce(potEmin,potEmin_t,1,MPI_DOUBLE_PRECISION,&
- MPI_MIN,WHAM_COMM,IERROR)
+! call MPI_AllReduce(potEmin,potEmin_t,1,MPI_DOUBLE_PRECISION,&
+! MPI_MIN,WHAM_COMM,IERROR) !????
call MPI_AllReduce(rmsmin,rmsmin_t,1,MPI_DOUBLE_PRECISION,&
MPI_MIN,WHAM_COMM,IERROR)
call MPI_AllReduce(rmsmax,rmsmax_t,1,MPI_DOUBLE_PRECISION,&
MPI_MIN,WHAM_COMM,IERROR)
call MPI_AllReduce(rgymax,rgymax_t,1,MPI_DOUBLE_PRECISION,&
MPI_MAX,WHAM_COMM,IERROR)
- potEmin=potEmin_t !/2 try now??
+! potEmin=potEmin_t !/2 try now??
rgymin=rgymin_t
rgymax=rgymax_t
rmsmin=rmsmin_t
#endif
! write (9,'(3i5,f10.5)') i,(iparm,potE(i,iparm),iparm=1,nParmSet)
do iparm=1,nParmSet
-!#ifdef DEBUG
+#ifdef DEBUG
write (iout,'(2i5,21f8.2)') i,iparm,&
(enetb(k,i,iparm),k=1,21)
-!#endif
+#endif
call restore_parm(iparm)
-!#ifdef DEBUG
+#ifdef DEBUG
write (iout,*) wsc,wscp,welec,wvdwpp,wang,wtor,wscloc,&
wcorr,wcorr5,wcorr6,wturn4,wturn3,wturn6,wel_loc,&
wtor_d,wsccor,wbond,wcatcat
-!#endif
+#endif
do ib=1,nT_h(iparm)
!el old rascale weights
!
enddo
enddo
entfac(t)=-dlog(denom)-vmax
+ if (entfac(t).lt.entfac_min) entfac_min=entfac(t)
#ifdef DEBUG
write (iout,*) t,"vmax",vmax," denom",denom,"entfac",entfac(t)
#endif
do iib=1,nT_h(iparm)
do ii=1,nR(iib,iparm)
#ifdef MPI
+ fi_p_min(ii,iib,iparm)=-1.0d5
+ do t=1,scount(me)
+! fi_p(ii,iib,iparm)=fi_p(ii,iib,iparm) &
+! +dexp(v(t,ii,iib,iparm)+entfac(t))
+ aux=v(t,ii,iib,iparm)+entfac(t)
+ if (aux.gt.fi_p_min(ii,iib,iparm)) fi_p_min(ii,iib,iparm)=aux
+
+!#define DEBUG
+#ifdef DEBUG
+ write (iout,'(4i5,4e15.5)') t,ii,iib,iparm,&
+ v(t,ii,iib,iparm),entfac(t),fi_p(ii,iib,iparm),fi_p_min(ii,iib,iparm)
+#endif
+!#undef DEBUG
+ enddo
+#else
+! fi(ii,iib,iparm)=0.0d0
+ do t=1,ntot(islice)
+! fi(ii,iib,iparm)=fi(ii,iib,iparm) &
+! +dexp(v(t,ii,iib,iparm)+entfac(t))
+ aux=v(t,ii,iib,iparm)+entfac(t)
+ if (aux.gt.fi_min(ii,iib,iparm))
+ & fi_min(ii,iib,iparm)=aux
+
+ enddo
+#endif
+ enddo ! ii
+ enddo ! iib
+ enddo ! iparm
+
+#ifdef MPI
+#ifdef DEBUG
+ write (iout,*) "fi before MPI_Reduce me",me,' master',master
+ do iparm=1,nParmSet
+ do ib=1,nT_h(nparmset)
+ write (iout,*) "iparm",iparm," ib",ib
+ write (iout,*) "beta=",beta_h(ib,iparm)
+ write (iout,'(8e15.5)') (fi_p(i,ib,iparm),i=1,nR(ib,iparm))
+ write (iout,'(8e15.5)') (fi_p_min(i,ib,iparm),i=1,nR(ib,iparm))
+ enddo
+ enddo
+#endif
+ call MPI_AllReduce(fi_p_min,fi_min,MaxR*MaxT_h*nParmSet, &
+ MPI_DOUBLE_PRECISION,MPI_MAX,WHAM_COMM,IERROR)
+
+#ifdef DEBUG
+ write (iout,*) "fi_min after AllReduce"
+ do i=1,nParmSet
+ do j=1,nT_h(i)
+ write (iout,*) (i,j,k,fi_min(k,j,i),k=1,nR(j,i))
+ enddo
+ enddo
+#endif
+!#undef DEBUG
+#endif
+ do iparm=1,nParmSet
+ do iib=1,nT_h(iparm)
+ do ii=1,nR(iib,iparm)
+#ifdef MPI
fi_p(ii,iib,iparm)=0.0d0
do t=1,scount(me)
fi_p(ii,iib,iparm)=fi_p(ii,iib,iparm) &
- +dexp(v(t,ii,iib,iparm)+entfac(t))
+ +dexp(v(t,ii,iib,iparm)+entfac(t)-fi_min(ii,iib,iparm))
#ifdef DEBUG
- write (iout,'(4i5,3e15.5)') t,ii,iib,iparm,&
- v(t,ii,iib,iparm),entfac(t),fi_p(ii,iib,iparm)
+ write (iout,'(4i5,4e15.5)') t,ii,iib,iparm, &
+ v(t,ii,iib,iparm),entfac(t),fi_min(ii,iib,iparm), &
+ fi_p(ii,iib,iparm)
#endif
enddo
#else
fi(ii,iib,iparm)=0.0d0
do t=1,ntot(islice)
fi(ii,iib,iparm)=fi(ii,iib,iparm) &
- +dexp(v(t,ii,iib,iparm)+entfac(t))
+ +dexp(v(t,ii,iib,iparm)+entfac(t)-fi_min(ii,iib,iparm))
enddo
#endif
enddo ! ii
enddo
enddo
#endif
+#ifdef DEBUG
+ write (iout,*) "REDUCE size",maxR,MaxT_h,nParmSet, &
+ maxR*MaxT_h*nParmSet
+ write (iout,*) "MPI_COMM_WORLD",MPI_COMM_WORLD, &
+ " WHAM_COMM",WHAM_COMM
+#endif
+
write (iout,*) "REDUCE size",maxR,MaxT_h,nParmSet,&
maxR*MaxT_h*nParmSet
write (iout,*) "MPI_COMM_WORLD",MPI_COMM_WORLD,&
do iparm=1,nParmSet
do ib=1,nT_h(iparm)
do i=1,nR(ib,iparm)
- fi(i,ib,iparm)=-dlog(fi(i,ib,iparm))
+ fi(i,ib,iparm)=-dlog(fi(i,ib,iparm))-fi_min(i,ib,iparm)
avefi=avefi+fi(i,ib,iparm)
enddo
enddo
20 continue
! Now, put together the histograms from all simulations, in order to get the
! unbiased total histogram.
+!C Determine the minimum free energies
+#ifdef MPI
+ do i=1,scount(me1)
+#else
+ do i=1,ntot(islice)
+#endif
+!c write (9,'(3i5,f10.5)') i,(iparm,potE(i,iparm),iparm=1,nParmSet)
+ do iparm=1,nParmSet
+#ifdef DEBUG
+ write (iout,'(2i5,21f8.2)') i,iparm, &
+ (enetb(k,i,iparm),k=1,26)
+#endif
+ call restore_parm(iparm)
+#ifdef DEBUG
+ write (iout,*) wsc,wscp,welec,wvdwpp,wang,wtor,wscloc, &
+ wcorr,wcorr5,wcorr6,wturn4,wturn3,wturn6,wel_loc, &
+ wtor_d,wsccor,wbond
+#endif
+ do ib=1,nT_h(iparm)
+ if (rescale_modeW.eq.1) then
+ quot=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
+ quotl=1.0d0
+ kfacl=1.0d0
+ do l=1,5
+ quotl1=quotl
+ quotl=quotl*quot
+ kfacl=kfacl*kfac
+ fT(l)=kfacl/(kfacl-1.0d0+quotl)
+ enddo
+#if defined(FUNCTH)
+ tt = 1.0d0/(beta_h(ib,iparm)*1.987D-3)
+ ft(6)=(320.0d0+80.0d0*dtanh((tt-320.0d0)/80.0d0))/320.0d0
+#elif defined(FUNCT)
+ ft(6)=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
+#else
+ ft(6)=1.0d0
+#endif
+ else if (rescale_modeW.eq.2) then
+ quot=1.0d0/(T0*beta_h(ib,iparm)*1.987D-3)
+ quotl=1.0d0
+ do l=1,5
+ quotl=quotl*quot
+ fT(l)=1.12692801104297249644d0/ &
+ dlog(dexp(quotl)+dexp(-quotl))
+ enddo
+#if defined(FUNCTH)
+ tt = 1.0d0/(beta_h(ib,iparm)*1.987D-3)
+ ft(6)=(320.0d0+80.0d0*dtanh((tt-320.0d0)/80.0d0))/320.0d0
+#elif defined(FUNCT)
+ ft(6)=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
+#else
+ ft(6)=1.0d0
+#endif
+!c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
+ else if (rescale_modeW.eq.0) then
+ do l=1,6
+ fT(l)=1.0d0
+ enddo
+ else
+ write (iout,*) "Error in WHAM_CALC: wrong RESCALE_MODE", &
+ rescale_mode
+ call flush(iout)
+ return 1
+ endif
+ evdw=enetb(1,i,iparm)
+! evdw_t=enetb(21,i,iparm)
+ evdw_t=enetb(20,i,iparm)
+#ifdef SCP14
+! evdw2_14=enetb(17,i,iparm)
+ evdw2_14=enetb(18,i,iparm)
+ evdw2=enetb(2,i,iparm)+evdw2_14
+#else
+ evdw2=enetb(2,i,iparm)
+ evdw2_14=0.0d0
+#endif
+#ifdef SPLITELE
+ ees=enetb(3,i,iparm)
+ evdw1=enetb(16,i,iparm)
+#else
+ ees=enetb(3,i,iparm)
+ evdw1=0.0d0
+#endif
+ ecorr=enetb(4,i,iparm)
+ ecorr5=enetb(5,i,iparm)
+ ecorr6=enetb(6,i,iparm)
+ eel_loc=enetb(7,i,iparm)
+ eello_turn3=enetb(8,i,iparm)
+ eello_turn4=enetb(9,i,iparm)
+ eello_turn6=enetb(10,i,iparm)
+ ebe=enetb(11,i,iparm)
+ escloc=enetb(12,i,iparm)
+ etors=enetb(13,i,iparm)
+ etors_d=enetb(14,i,iparm)
+ ehpb=enetb(15,i,iparm)
+! estr=enetb(18,i,iparm)
+ estr=enetb(17,i,iparm)
+! esccor=enetb(19,i,iparm)
+ esccor=enetb(21,i,iparm)
+! edihcnstr=enetb(20,i,iparm)
+ edihcnstr=enetb(19,i,iparm)
+! ehomology_constr=enetb(22,i,iparm)
+! esaxs=enetb(26,i,iparm)
+ ecationcation=enetb(41,i,iparm)
+ ecation_prot=enetb(42,i,iparm)
+ evdwpp = enetb(26,i,iparm)
+ eespp = enetb(27,i,iparm)
+ evdwpsb = enetb(28,i,iparm)
+ eelpsb = enetb(29,i,iparm)
+ evdwsb = enetb(30,i,iparm)
+ eelsb = enetb(31,i,iparm)
+ estr_nucl = enetb(32,i,iparm)
+ ebe_nucl = enetb(33,i,iparm)
+ esbloc = enetb(34,i,iparm)
+ etors_nucl = enetb(35,i,iparm)
+ etors_d_nucl = enetb(36,i,iparm)
+ ecorr_nucl = enetb(37,i,iparm)
+ ecorr3_nucl = enetb(38,i,iparm)
+ epeppho= enetb(49,i,iparm)
+ escpho= enetb(48,i,iparm)
+ epepbase= enetb(47,i,iparm)
+ escbase= enetb(46,i,iparm)
+
+#ifdef SPLITELE
+ etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees &
+ +wvdwpp*evdw1 &
+ +wang*ebe+ft(1)*wtor*etors+wscloc*escloc &
+ +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 &
+ +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4 &
+ +ft(2)*wturn3*eello_turn3 &
+ +ft(5)*wturn6*eello_turn6+ft(2)*wel_loc*eel_loc &
+ +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor &
+ +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation &
+ +wbond_nucl*estr_nucl+wang_nucl*ebe_nucl&
+ +wvdwpp_nucl*evdwpp+welpp*eespp+wvdwpsb*evdwpsb+welpsb*eelpsb&
+ +wvdwsb*evdwsb+welsb*eelsb+wsbloc*esbloc+wtor_nucl*etors_nucl&
+ *ft(1)+wtor_d_nucl*ft(2)*etors_d_nucl+wcorr_nucl*ecorr_nucl &
+ +wcorr3_nucl*ecorr3_nucl&
+ +wscbase*escbase&
+ +ft(1)*wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho
+
+#else
+ etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2 &
+ +ft(1)*welec*(ees+evdw1) &
+ +wang*ebe+ft(1)*wtor*etors+wscloc*escloc &
+ +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 &
+ +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4 &
+ +ft(2)*wturn3*eello_turn3 &
+ +ft(5)*wturn6*eello_turn6+ft(2)*wel_loc*eel_loc+edihcnstr &
+ +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor &
+ +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation&
+ +wbond_nucl*estr_nucl+wang_nucl*ebe_nucl&
+ +wvdwpp_nucl*evdwpp+welpp*eespp+wvdwpsb*evdwpsb+welpsb*eelpsb&
+ +wvdwsb*evdwsb+welsb*eelsb+wsbloc*esbloc+wtor_nucl*etors_nucl&
+ *ft(1)+wtor_d_nucl*ft(2)*etors_d_nucl+wcorr_nucl*ecorr_nucl &
+ +wcorr3_nucl*ecorr3_nucl&
+ +wscbase*escbase&
+ +ft(1)*wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho
+
+#endif
+ write (iout,*) "WTF,",etot,potEmin_all(ib,iparm),entfac(i)/beta_h(ib,iparm)
+ etot=etot-entfac(i)/beta_h(ib,iparm)
+ if(etot.lt.potEmin_all(ib,iparm)) potEmin_all(ib,iparm)=etot
+
+ enddo ! ib
+ enddo ! iparm
+ enddo ! i
+#ifdef DEBUG
+ write (iout,*) "The potEmin array before reduction"
+ do i=1,nParmSet
+ write (iout,*) "Parameter set",i
+ do j=1,nT_h(i)
+ write (iout,*) j,PotEmin_all(j,i)
+ enddo
+ enddo
+ write (iout,*) "potEmin_min",potEmin_min
+#endif
+#ifdef MPI
+!C Determine the minimum energes for all parameter sets and temperatures
+ call MPI_AllReduce(potEmin_all(1,1),potEmin_t_all(1,1), &
+ maxT_h*nParmSet,MPI_DOUBLE_PRECISION,MPI_MIN,WHAM_COMM,IERROR)
+ do i=1,nParmSet
+ do j=1,nT_h(i)
+ potEmin_all(j,i)=potEmin_t_all(j,i)
+ enddo
+ enddo
+#endif
+ potEmin_min=potEmin_all(1,1)
+ do i=1,nParmSet
+ do j=1,nT_h(i)
+ if (potEmin_all(j,i).lt.potEmin_min) &
+ potEmin_min=potEmin_all(j,i)
+ enddo
+ enddo
+#ifdef DEBUG
+ write (iout,*) "The potEmin array"
+ do i=1,nParmSet
+ write (iout,*) "Parameter set",i
+ do j=1,nT_h(i)
+ write (iout,*) j,1.0d0/(1.987d-3*beta_h(j,i)), &
+ PotEmin_all(j,i)
+ enddo
+ enddo
+ write (iout,*) "potEmin_min",potEmin_min
+#endif
+
#ifdef MPI
do t=0,tmax
hfin_ent_p(t)=0.0d0
*ft(1)+wtor_d_nucl*ft(2)*etors_d_nucl+wcorr_nucl*ecorr_nucl &
+wcorr3_nucl*ecorr3_nucl&
+wscbase*escbase&
- +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho
+ +ft(1)*wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho
eprim=ftprim(6)*evdw_t+ftprim(1)*welec*ees &
+ftprim(1)*wtor*etors+ &
ftprim(2)*wturn3*eello_turn3+ftprim(5)*wturn6*eello_turn6+ &
ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+ &
ftprim(1)*wsccor*esccor +ftprim(1)*wtor_nucl*etors_nucl&
- +wtor_d_nucl*ftprim(2)*etors_d_nucl
+ +wtor_d_nucl*ftprim(2)*etors_d_nucl+ftprim(1)*wpepbase*epepbase
ebis=ftbis(1)*welec*ees+ftbis(1)*wtor*etors+ &
ftbis(3)*wcorr*ecorr+ftbis(4)*wcorr5*ecorr5+ &
ftbis(5)*wcorr6*ecorr6+ftbis(3)*wturn4*eello_turn4+ &
ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eello_turn6+ &
ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+ &
ftbis(1)*wsccor*esccor+ftbis(1)*wtor_nucl*etors_nucl&
- +wtor_d_nucl*ftbis(2)*etors_d_nucl
+ +wtor_d_nucl*ftbis(2)*etors_d_nucl+ftbis(1)*wpepbase*epepbase
#else
etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2 &
+ft(1)*welec*(ees+evdw1) &
*ft(1)+wtor_d_nucl*ft(2)*etors_d_nucl+wcorr_nucl*ecorr_nucl &
+wcorr3_nucl*ecorr3_nucl&
+wscbase*escbase&
- +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho
+ +ft(1)*wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho
eprim=ftprim(6)*evdw_t+ftprim(1)*welec*(ees+evdw1) &
+ftprim(1)*wtor*etors+ &
ftprim(2)*wturn3*eello_turn3+ftprim(5)*wturn6*eello_turn6+ &
ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+ &
ftprim(1)*wsccor*esccor+ftprim(1)*wtor_nucl*etors_nucl&
- +wtor_d_nucl*ftprim(2)*etors_d_nucl
+ +wtor_d_nucl*ftprim(2)*etors_d_nucl+ftprim(1)*wpepbase*epepbase
ebis=ftbis(1)*welec*(ees+evdw1)+ftbis(1)*wtor*etors+ &
ftbis(3)*wcorr*ecorr+ftbis(4)*wcorr5*ecorr5+ &
ftbis(5)*wcorr6*ecorr6+ftbis(3)*wturn4*eello_turn4+ &
ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eello_turn6+ &
ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+ &
- ftprim(1)*wsccor*esccor+ftbis(1)*wtor_nucl*etors_nucl&
- +wtor_d_nucl*ftbis(2)*etors_d_nucl
+ ftbis(1)*wsccor*esccor+ftbis(1)*wtor_nucl*etors_nucl&
+ +wtor_d_nucl*ftbis(2)*etors_d_nucl*ftbis(1)*wpepbase*epepbase
#endif
weight=dexp(-betaT*(etot-potEmin)+entfac(t))
endif
#ifdef MPI
do ib=1,nT_h(iparm)
+ potEmin=potEmin_all(ib,iparm)
expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
hfin_p(ind,ib)=hfin_p(ind,ib)+ &
dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
enddo
#else
do ib=1,nT_h(iparm)
+ potEmin=potEmin_all(ib,iparm)
expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
hfin(ind,ib)=hfin(ind,ib)+ &
dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
write (iout,'(a,i3)') "Parameter set",iparm
endif
do i=0,NGridT
+ betaT=1.0d0/(1.987D-3*(startGridT+i*delta_T))
+ if (betaT.ge.beta_h(1,iparm)) then
+ potEmin=potEmin_all(1,iparm)
+ else if (betaT.lt.beta_h(nT_h(iparm),iparm)) then
+ potEmin=potEmin_all(nT_h(iparm),iparm)
+ else
+ do l=1,nT_h(iparm)-1
+ if (betaT.le.beta_h(l,iparm) .and. &
+ betaT.gt.beta_h(l+1,iparm)) then
+ potEmin=potEmin_all(l,iparm)
+ exit
+ endif
+ enddo
+ endif
+
sumE(i,iparm)=sumE(i,iparm)/sumW(i,iparm)
sumEbis(i,iparm)=(startGridT+i*delta_T)*sumEbis(i,iparm)/ &
sumW(i,iparm)
projects / unres4.git / commitdiff