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Hotfix for Qfep analysis tool #1

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merged 3 commits into from
Nov 19, 2017
+16 −12
Merged

Hotfix for Qfep analysis tool #1

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47f9ec1
Hot fix for Qfep analysis tool
Sep 19, 2017
cf494ca
Fix last issues in qfep
acmnpv Nov 16, 2017
9b3b6d9
I'm obviously blind
acmnpv Nov 16, 2017
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28 changes: 16 additions & 12 deletions src/qfep.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -34,7 +34,7 @@ program qfep
integer :: mxpts=200,mxbin=10,mxstates=4
character(80) ::filnam, line
integer ::i,j,ifile,ipt,istate,ibin,nfiles,nstates,ERR, &
nskip,nbins,nmin,idum,noffd,nnoffd,offel
nskip,nbins,nmin,idum,noffd,nnoffd,offel,num_offd

type(OFFDIAG_SAVE),allocatable :: offd(:)

Expand Down Expand Up @@ -195,7 +195,7 @@ program qfep
read (*,*) alfa(istate)
write (*,6) istate,alfa(istate)
end do
6 format('# Alpha for state ',i2,' =',f6.2)
6 format('# Alpha for state ',i2,' =',f9.2)
7 format('--> Give alpha for state ',i2,':')

scale_Hij=0.0
Expand All @@ -204,6 +204,8 @@ program qfep
read (*,*) scale_Hij
write (*,8) scale_Hij
8 format('# Scale factor for Hij =',f6.2)
! variable to store the actual offdiagonals used later
num_offd = noffd
else
call prompt ('--> Number of off-diagonal elements:')
read (*,*) nnoffd
Expand All @@ -214,6 +216,8 @@ program qfep
read (*,*) i, j, A(i,j), mu(i,j), eta(i,j), rxy0(i,j)
write(*,12) i, j, A(i,j), mu(i,j), eta(i,j), rxy0(i,j)
end do
! variable to store the actual offdiagonals used later
num_offd = nnoffd
9 format('# Number of off-diagonal elements =',i6)
11 format('# i j A(i,j) mu(i,j) eta(i,j) rxy0(i,j)')
12 format('#',2i4,1x,f9.2,1x,f9.2,1x,f9.2,1x,f9.2)
Expand Down Expand Up @@ -344,7 +348,7 @@ program qfep
write(*,'(a,a)') '# Energy files from Qdyn, version: ',fileheader%version
!read 1st record to get lambdas
if(is_old_file) rewind(f)
idum = get_ene(f, EQ(:), offd, nstates,nnoffd,fileheader%arrays)
idum = get_ene(f, EQ(:), offd, nstates,num_offd,fileheader%arrays)
if(idum /= 0) then
!we have a problem
write(*,'(a,a)') 'ERROR: Unexpected end-of-file in first record of ', &
Expand Down Expand Up @@ -395,7 +399,7 @@ program qfep
fileheader%gcnum(1:fileheader%arrays),fileheader%version

end if
do while(get_ene(f, EQ(:), offd, nstates, nnoffd,fileheader%arrays) == 0) !keep reading till EOF
do while(get_ene(f, EQ(:), offd, nstates, num_offd,fileheader%arrays) == 0) !keep reading till EOF
ipt = ipt + 1
if (ipt .eq. (mxpts-1)) then
!ops, we need larger arrays to keep track of the temporary points
Expand Down Expand Up @@ -446,7 +450,7 @@ program qfep
do j=1,fileheader%arrays
EQ(i)%total(j)=EQ(i)%total(j)+alfa(i)
FEPtmp%v(j,i, ipt) = EQ(i)%total(j)
if (nnoffd .ne. 0) then
if (num_offd .ne. 0) then
FEPtmp%r(j,i,ipt) = offd(i)%rkl
end if
end do
Expand Down Expand Up @@ -488,10 +492,10 @@ program qfep
do j=1,fileheader%arrays
if (nstates==2) then
FEPtmp%vg(j,ipt)=0.5_prec*(EQ(1)%total(j)+EQ(2)%total(j))- &
0.5_prec*q_sqrt( (EQ(1)%total(j)-EQ(2)%total(j))**2 + 4.*Hij(1,2,j)**2 )
if(nnoffd > 0) then
FEPtmp%c1(j,ipt)=1./(1.+((FEPtmp%vg(j,ipt)-EQ(1)%total(j))/Hij(1,2,j))**2)
FEPtmp%c2(j,ipt)=1-FEPtmp%c1(j,ipt)
0.5_prec*q_sqrt( (EQ(1)%total(j)-EQ(2)%total(j))**2 + 4.0_prec*Hij(1,2,j)**2 )
if(num_offd > 0) then
FEPtmp%c1(j,ipt)=one/(one+((FEPtmp%vg(j,ipt)-EQ(1)%total(j))/Hij(1,2,j))**2)
FEPtmp%c2(j,ipt)=one-FEPtmp%c1(j,ipt)
end if
else
call tred2(Hij(:,:,j),nstates,d,e)
Expand Down Expand Up @@ -528,7 +532,7 @@ program qfep
FEP(ifile)%gap(:,:) = FEPtmp%gap(1:fileheader%arrays,1:FEP(ifile)%npts)
FEP(ifile)%c1(:,:) = FEPtmp%c1(1:fileheader%arrays,1:FEP(ifile)%npts)
FEP(ifile)%c2(:,:) = FEPtmp%c2(1:fileheader%arrays,1:FEP(ifile)%npts)
if(nnoffd > 0) then
if(num_offd > 0) then
allocate(FEP(ifile)%r(fileheader%arrays,nstates, FEP(ifile)%npts), STAT=ERR)
if(ERR /= 0) then
stop 'Qfep5 terminated abnormally: Out of memory when allocating arrays. 1'
Expand Down Expand Up @@ -741,7 +745,7 @@ program qfep
avc1(ibin)=avc1(ibin)+FEP(ifile)%c1(j,ipt)
avc2(ibin)=avc2(ibin)+FEP(ifile)%c2(j,ipt)
!Only gives first r_xy distance
if(nnoffd > 0) avr(ibin)=avr(ibin)+FEP(ifile)%r(j,1,ipt)
if(num_offd > 0) avr(ibin)=avr(ibin)+FEP(ifile)%r(j,1,ipt)
nbinpts(ibin)=nbinpts(ibin)+1
end do !ipt
do ibin=1,nbins
Expand Down Expand Up @@ -827,7 +831,7 @@ program qfep
do ifile=1,nfiles
deallocate(FEP(ifile)%v, FEP(ifile)%vg, FEP(ifile)%gap, &
FEP(ifile)%c1, FEP(ifile)%c2,FEP(ifile)%lambda)
if(nnoffd > 0) deallocate(FEP(ifile)%r)
if(num_offd > 0) deallocate(FEP(ifile)%r)
end do
deallocate(FEP)
deallocate(FEPtmp%v,FEPtmp%vg,FEPtmp%gap,FEPtmp%c1,FEPtmp%c2,FEPtmp%lambda,FEPtmp%r)
Expand Down