Added directory with small 'Utility' program for post-processing

of results obtained with GWW and SIMPLE

GWW/util/Makefile

@@ -0,0 +1,19 @@
+#Makefile for various utilities
+
+include ../../make.inc
+
+
+all: graph.x abcoeff_to_eps.x memory_pw4gww.x
+
+graph.x: graph.f90
+	$(FC) -o graph.x graph.f90
+
+abcoeff_to_eps.x: abcoeff_to_eps.f90
+	$(FC) -o abcoeff_to_eps.x abcoeff_to_eps.f90
+
+memory_pw4gww.x: memory_pw4gww.f90
+	$(FC) -o memory_pw4gww.x memory_pw4gww.f90
+
+clean:
+	- /bin/rm -fv *.x
+

GWW/util/abcoeff_to_eps.f90

@@ -0,0 +1,94 @@
+program series
+
+  implicit none
+  real(kind=8), ALLOCATABLE :: a(:,:),b(:,:)
+  integer :: nstep,nn,nint
+  real(kind=8) :: emin,emax,delta
+  real(kind=8), parameter :: ry2ev=13.6057 
+  
+
+
+  integer :: i,j,k,idumm1, idumm2,nk
+  real(kind=8) :: freq, fact
+  complex(kind=8) :: z, f0,f1,eps, term
+
+
+  real(kind=8):: omega=270.0114 
+  real(kind=8) :: norm(3), nspin, offset
+  
+
+
+  write(*,*) 'Number of Lanczos steps tot, considered :'
+  read(*,*) nstep
+  nstep=nstep-1
+  read(*,*) nint
+  nint=nint-1
+  write(*,*) 'Emin Emax Delta(eV) e_steps omega Nk nspin offset'
+
+  read(*,*) emin
+  read(*,*) emax
+  read(*,*) delta
+  read(*,*) nn
+
+  read(*,*) omega
+  read(*,*) nk
+
+  read(*,*) nspin
+  read(*,*) offset
+
+  emin=emin/ry2ev
+  emax=emax/ry2ev
+  delta=delta/ry2eV
+
+  allocate(b(nstep,3),a(nstep,3))
+  open(unit=20,file='ab_coeff.dat',status='old')
+  read(20,*) norm(1:3)
+  do i=1,3
+     do j=1,nstep
+        read(20,*) idumm1,idumm2, a(j,i)
+     enddo
+  enddo
+  do i=1,3
+     do j=1,nstep
+        read(20,*) idumm1,idumm2, b(j,i)
+     enddo
+  enddo
+  close(20)
+
+  do i=1,3!loop on cart
+     if(i==1) then
+        open(unit=20,file='lanczos.eps1x.dat',status='unknown')
+        open(unit=21,file='lanczos.eps2x.dat',status='unknown')
+     else if(i==2) then
+        open(unit=20,file='lanczos.eps1y.dat',status='unknown')
+        open(unit=21,file='lanczos.eps2y.dat',status='unknown')
+     else if (i==3) then
+        open(unit=20,file='lanczos.eps1z.dat',status='unknown')
+        open(unit=21,file='lanczos.eps2z.dat',status='unknown')
+     endif
+      write(20,*) '# Energy(eV)   Eps1 Eps1'
+      write(21,*) '# Energy(eV)   Eps2 Eps2'
+     do j=1,nn!loop on freq
+        freq=(emax-emin)/dble(nn)*dble(j)+emin
+        z=cmplx(freq,delta)
+   term=(0.5d0/b(nint,i))*(freq-a(nint,i)-sqrt((a(nint,i)-freq)**2.d0+4.d0*b(nint,i)**2.0))
+        f0=term
+        do k=nint-1,1,-1
+           f1=z-a(k,i)-b(k,i)**2.d0/f0
+           f0=f1
+        enddo
+        eps=1.d0-4.d0*3.14159264d0*2.d0*norm(i)*nspin/f0/(omega*dble(nk))
+    
+        write(20,*) freq*ry2ev+offset,real(eps),real(eps)
+        write(21,*) freq*ry2ev+offset,aimag(eps),aimag(eps)
+     enddo
+     
+     close(20)
+     close(21)
+  enddo
+
+  deallocate(a,b)
+
+  stop
+
+end program series

GWW/util/graph.f90

@@ -0,0 +1,88 @@
+program grafica
+
+
+  implicit none
+
+  integer n,idumm,i,j
+  real, allocatable :: d(:,:),t(:,:),proj(:)
+  real :: x1,x2,s,off,f
+  integer :: m, ipro
+  real, external :: espandi
+  real :: x,rdumm
+
+  open(unit=20, file='qpe_range.dat', status='old')
+  read(20,*) n
+  allocate (d(n,4))
+  allocate(proj(n))
+  do i=1,n
+     read(20,*) idumm,d(i,1),d(1,2),d(i,3),d(i,4)
+  enddo
+  close(20)
+  write(*,*) 'x1'
+  read(*,*) x1
+  write(*,*) 'x2'
+  read(*,*) x2
+  write(*,*) 'sigma'
+  read(*,*) s
+  write(*,*) 'offset'
+  read(*,*) off
+  write(*,*) 'number of points'
+  read(*,*) m
+  write(*,*) 'Use projections file 0=No 1=Yes'
+  read(*,*) ipro
+  if(ipro==0) then
+     proj=1.
+  else
+     open(unit=19, file='proj.dat', status='unknown')
+     do i=1,n
+        read(19,*) rdumm,proj(i)
+     enddo
+     close(19)
+  endif
+  write(*,*) 'Multiplicative factor'
+  read(*,*) f
+
+  open(unit=21, file='grafico_lda.dat', status='unknown')
+  open(unit=22, file='grafico_gwp.dat', status='unknown')
+  open(unit=23, file='grafico_gw.dat', status='unknown')
+  open(unit=24, file='grafico_hf.dat', status='unknown')
+
+  do i=1,m
+     x=x1+(x2-x1)/real(m)*real(i)
+     do j=1,4
+        write(20+j,*) x+off, espandi(n,d(1,j),s,x,proj)*f
+     enddo
+
+  enddo
+  close(21)
+  close(22)
+  close(23)
+  close(24)
+  deallocate(d,proj)
+  stop
+end program grafica
+
+
+function espandi(n,d,s,x,proj)
+
+  implicit none
+
+  real :: espandi
+  integer::n
+  real :: d(n),proj(n)
+  real::s
+  real ::x
+
+
+  integer :: i
+  real :: xd
+
+  espandi=0.
+ 
+  do i=1,n
+     xd=x-d(i)
+     espandi=espandi+(1./(s*sqrt(2.*3.1415926)))*exp(-(xd**2.)/(2.*s**2.))*proj(i)
+  enddo
+
+  return
+end function espandi

GWW/util/memory_pw4gww.f90

@@ -0,0 +1,31 @@
+program memory_pw4gww
+
+  implicit none
+  
+  integer :: numpw,numt,nsetpola,nsteps,nproc
+  real :: mem
+  
+  write(*,*) 'NUMPW:'
+  read(*,*) numpw
+  write(*,*) 'NUMT:'
+  read(*,*) numt
+  write(*,*) 'N_SET_POLA:'
+  read(*,*) nsetpola
+  write(*,*) 'NSTEPS_LANCZOS_POLA:'
+  read(*,*) nsteps
+  write(*,*) 'N MPI TASKS:'
+  read(*,*) nproc
+
+  mem=4.*numpw*numt*nsetpola
+  mem=mem+8.*numpw*numt+8.*numpw*nsteps*nsetpola*numt/nproc
+  mem=mem+8.*numpw*numpw
+  mem=mem+4.*numt*numt/nproc
+  mem=mem+8*numpw*numt/nproc
+  mem=mem+8.*2.*numpw*numpw
+
+  mem=mem/(1024)**2.d0
+
+  write(*,*) 'Required memory(MB): ', mem
+
+stop
+end program memory_pw4gww