mirror of https://gitlab.com/QEF/q-e.git
New location for postprocessing tools
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5947 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
obm
parent
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commit
58fe53e9e7
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!-----------------------------------------------------------------------
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program lr_calculate_spectrum
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!---------------------------------------------------------------------
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! ... calculates the spectrum
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! ... by solving tridiagonal problem for each value of omega
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!---------------------------------------------------------------------
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!
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use io_files, only : tmp_dir, prefix,trimcheck,nd_nmbr
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USE global_version, ONLY : version_number
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USE io_global, ONLY : stdout
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implicit none
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!
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integer, parameter :: dp=kind(0.d0)
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real(dp), parameter :: pi=3.14d0
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real(dp), parameter :: ry=13.6d0
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real(dp) :: omega, q
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integer :: n_ipol, ipol
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real(dp), allocatable, dimension(:,:) :: beta_store, gamma_store
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complex(dp), allocatable, dimension(:,:,:) :: zeta_store
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real(dp) :: norm0(3)
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integer :: itermax, itermax0, itermax_actual
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!
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integer :: i, info, ip, ip2, counter
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integer :: ios
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real(kind=dp) :: omeg, omegmax, delta_omeg, z1,z2
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real(kind=dp) :: average(3), av_amplitude(3), epsil
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complex(kind=dp) :: omeg_c
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complex(kind=dp) :: green(3,3), eps(3,3)
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complex(kind=dp), allocatable :: a(:), b(:), c(:), r(:,:)
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logical :: parallel, skip, exst
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character(len=60) :: terminator
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character(len=256) :: outdir, filename
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!
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complex(kind=dp), external :: zdotc
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character(len=6), external :: int_to_char
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!
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namelist / lr_input / itermax, itermax0, itermax_actual, terminator,&
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& omegmax, delta_omeg, omeg, parallel, ipol, outdir, prefix,&
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& epsil
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!
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prefix = 'pwscf'
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outdir = './'
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itermax=1000
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itermax0=1000
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!itermax_actual=1000
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terminator="no"
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omegmax=2.50d0
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delta_omeg=0.001d0
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omeg=0.0d0
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epsil=0.02
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parallel=.true.
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ipol=1
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!
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CALL startup (nd_nmbr, "Calc_spec", "1.0")
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read (5, lr_input, iostat = ios)
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if (itermax0 < 151 .and. trim(terminator).ne."no") then
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write(*,*) "Itermax0 is less than 150, no terminator scheme can be used!"
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terminator="no"
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endif
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outdir = trimcheck(outdir)
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tmp_dir = outdir
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if (ipol < 4) then
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n_ipol=1
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else
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n_ipol=3
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ipol = 1
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endif
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!
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!print *,"n_ipol=",n_ipol
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allocate(beta_store(n_ipol,itermax))
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allocate(gamma_store(n_ipol,itermax))
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allocate(zeta_store(n_ipol,n_ipol,itermax))
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!
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!beta_store=0.d0
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!gamma_store=0.d0
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!zeta_store=(0.d0,0.d0)
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!
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allocate(a(itermax))
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allocate(b(itermax-1))
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allocate(c(itermax-1))
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allocate(r(n_ipol,itermax))
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!
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a(:) = (0.0d0,0.0d0)
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b(:) = (0.0d0,0.0d0)
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c(:) = (0.0d0,0.0d0)
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r(:,:) = (0.0d0,0.0d0)
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! if (parallel==.true.) then
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! !
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! call system("grep beta out.lanczos | awk '{print substr($3,12,21)}'>beta")
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! call system("grep gamma out.lanczos | awk '{print substr($2,17,21)}'>gamma")
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! call system("grep z1= out.lanczos | awk '{print $4,$5}'>zeta")
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! call system("grep 'Norm of initial Lanczos vectors=' out.lanczos | awk '{print $7}' > norm")
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! !
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! else
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! !
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! call system("grep beta out.lanczos | awk '{print substr($2,12,21)}'>beta")
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! call system("grep gamma out.lanczos | awk '{print substr($1,17,21)}'>gamma")
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! call system("grep z1= out.lanczos | awk '{print $3,$4}'>zeta")
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! call system("grep 'Norm of initial Lanczos vectors=' out.lanczos | awk '{print $6}' > norm")
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! !
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! end if
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!
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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! Division of odd and even coefficients
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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!
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!open(17,file="beta",status="old")
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!open(16,file="beta_odd",status="unknown")
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!open(15,file="beta_even",status="unknown")
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!do i=1,n_ipol*itermax_actual
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! read(17,*) q
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! if (mod(i,2)==1) write(16,*) i,q
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! if (mod(i,2)==0) write(15,*) i,q
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!end do
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!close(17)
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!close(16)
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!close(15)
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! !
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!open(17,file="gamma",status="old")
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!open(16,file="gamma_odd",status="unknown")
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!open(15,file="gamma_even",status="unknown")
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!do i=1,n_ipol*itermax_actual
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! read(17,*) q
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! if (mod(i,2)==1) write(16,*) i,q
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! if (mod(i,2)==0) write(15,*) i,q
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!end do
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!close(17)
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!close(16)
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!close(15)
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!
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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do ip=1,n_ipol
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! Read the coefficents
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if (n_ipol==3) filename = trim(prefix) // ".beta_gamma_z." // trim(int_to_char(ip))
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if (n_ipol==1) filename = trim(prefix) // ".beta_gamma_z." // trim(int_to_char(ipol))
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filename = trim(tmp_dir) // trim(filename)
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!
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inquire (file = filename, exist = exst)
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!
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if (.not.exst) then
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!
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WRITE( *,*) "WARNING: " // trim(filename) // " does not exist"
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exit
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!
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end if
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!
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open (158, file = filename, form = 'formatted', status = 'old')
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!
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read(158,*) itermax_actual
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!print *, "itermax_actual=", itermax_actual
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!
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read(158,*) norm0(ip)
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!print *, "norm0(", ip,")=",norm0(ip)
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!
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do i=1,itermax0
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!
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read(158,*) beta_store(ip,i)
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read(158,*) gamma_store(ip,i)
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read(158,*) zeta_store (ip,:,i) !warning, in the old part, the imaginary part was set to zero forcibly. inquire (see Dario's thesis Improving the numerical efficency part)
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!
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! print *, "ip=",ip,"i=",i,"beta_store=",beta_store(ip,i),"gamma_store=",gamma_store(ip,i),"zeta_store=",zeta_store (ip,:,i)
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end do
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!
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close(158)
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beta_store(ip,itermax0+1:)=0.d0
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gamma_store(ip,itermax0+1:)=0.d0
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zeta_store(ip,:,itermax0+1:)=(0.d0,0.d0)
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enddo
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if (trim(terminator)=="no") then
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!
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! itermax=itermax_actual
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itermax0=itermax
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!
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end if
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print *, "Reading", itermax_actual, " Lanczos steps "
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if (itermax0 > itermax_actual .or. itermax < itermax_actual .or. itermax0 > itermax) then
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call errore("tddfpt_calculate_spectrum", "Error in Itermax values",1)
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endif
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!
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!
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! Terminatore
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!
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!
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skip=.false.
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if (trim(terminator).ne."no") then
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!
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average=0.d0
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av_amplitude=0.d0
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!
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do ip=1,n_ipol
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!
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counter=0
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!
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do i=151,itermax0
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!
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if (skip==.true.) then
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skip=.false.
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cycle
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end if
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!
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if (mod(i,2)==1) then
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!
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if ( i.ne.151 .and. abs( beta_store(ip,i)-average(ip)/counter ) > 2.d0 ) then
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!
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!if ( i.ne.151 .and. counter == 0) counter = 1
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skip=.true.
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!
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else
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!
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average(ip)=average(ip)+beta_store(ip,i)
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av_amplitude(ip)=av_amplitude(ip)+beta_store(ip,i)
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counter=counter+1
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!print *, "t1 ipol",ip,"av_amp",av_amplitude(ip)
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!
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end if
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!
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else
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!
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if ( i.ne.151 .and. abs( beta_store(ip,i)-average(ip)/counter ) > 2.d0 ) then
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!
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!if ( i.ne.151 .and. counter == 0) counter = 1
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skip=.true.
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!
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else
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!
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average(ip)=average(ip)+beta_store(ip,i)
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av_amplitude(ip)=av_amplitude(ip)-beta_store(ip,i)
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counter=counter+1
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!print *, "t2 ipol",ip,"av_amp",av_amplitude(ip)
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!
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end if
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!
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end if
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!
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end do
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!
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average(ip)=average(ip)/counter
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av_amplitude(ip)=av_amplitude(ip)/counter
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!print *, "t3 ipol",ip,"av_amp",av_amplitude(ip)
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!
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end do
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!
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write(*,*) "average =",average
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if (trim(terminator)=="constant") av_amplitude=0
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write(*,*) "average oscillation amplitude =",av_amplitude
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!
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!
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do ip=1,n_ipol
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!
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do i=itermax0,itermax
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!
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if (mod(i,2)==1) then
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!
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beta_store(ip,i)=average(ip)+av_amplitude(ip)
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gamma_store(ip,i)=average(ip)+av_amplitude(ip)
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!
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else
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!
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beta_store(ip,i)=average(ip)-av_amplitude(ip)
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gamma_store(ip,i)=average(ip)-av_amplitude(ip)
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!
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end if
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!
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end do
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!
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end do
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!
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end if
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!
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do ip=1,n_ipol
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! Read the coefficents
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if (n_ipol==3) filename = trim(prefix) // ".beta_term." // trim(int_to_char(ip))
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if (n_ipol==1) filename = trim(prefix) // ".beta_term." // trim(int_to_char(ipol))
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filename = trim(tmp_dir) // trim(filename)
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!
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open (17, file = filename, status = 'unknown')
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!
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do i=1,itermax
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!
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write(17,'(i5,2x,e21.15)') i,beta_store(ip,i)
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!
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end do
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!
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close(17)
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enddo
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!
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!
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! Spectrum calculation
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!
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!
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write (*,*) "Warning: Output energy unit is converted from Ry to eV"
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filename = trim(prefix) // ".plot"
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open(17,file=filename,status="unknown")
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! Start the omega loop
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!
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do while(omeg<omegmax)
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!
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omeg_c = cmplx(omeg,epsil,dp)
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!
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do ip=1, n_ipol
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!
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a(:) = omeg_c
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!
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do i=1,itermax-1
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!
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b(i)=cmplx(-beta_store(ip,i),0.0d0,dp)
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c(i)=cmplx(-gamma_store(ip,i),0.0d0,dp)
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!
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end do
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!
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r(ip,:) =(0.0d0,0.0d0)
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r(ip,1)=(1.0d0,0.0d0)
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!
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call zgtsv(itermax,1,b,a,c,r(ip,:),itermax,info) !|w_t|=(w-L) |1,0,0,...,0|
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! This solves
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if(info /= 0) write(*,*) " unable to solve tridiagonal system 1"
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!
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end do
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!
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if ( n_ipol==1 ) then
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!
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green(1,1)=ZDOTC(itermax,zeta_store(1,1,:),1,r(1,:),1) !green=<zeta_store|r>=<d0psi|evc1>|r>
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!green is apparently <r_i|(w-L)^-1|[r_j,evc0]>
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!(does this mean alpha_ij in the thesis is actually chi?)
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! green=sum(conjg(zeta_store(1,1,:))*r(1,:))
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green(1,1)=green(1,1)*cmplx(norm0(1),0.0d0,dp) !green/=scaling factor
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!
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!eps(1,1)=(1.d0,0.d0)-(32.d0*pi/omega)*green(1,1) !This
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!
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write(17,'(5x,"chi_",i1,"_",i1,"=",2x,3(e21.15,2x))') & !chi is the susceptibility
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ipol, ipol, ry*omeg, dble(green(1,1)), aimag(green(1,1))
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! write(*,'(5x,"eps_",i1,"_",i1,"=",2x,3(e21.15,2x))') & !epsilon is the polarizability
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! ipol, ipol, ry*omeg, dble(eps), aimag(eps)
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!
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else if ( n_ipol==3 ) then
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!
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do ip=1,n_ipol
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!
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do ip2=1,n_ipol
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!
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green(ip,ip2)=ZDOTC(itermax,zeta_store(ip,ip2,:),1,r(ip,:),1)
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green(ip,ip2)=green(ip,ip2)*cmplx(norm0(ip),0.0d0,dp)
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!
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!eps(ip,ip2)=(1.d0,0.d0)-(32.d0*pi/omega)*green(ip,ip2)
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!
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write(17,'(5x,"chi_",i1,"_",i1,"=",2x,3(e21.15,2x))') &
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ip2, ip, ry*omeg, dble(green(ip,ip2)), aimag(green(ip,ip2))
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! write(*,'(5x,"eps_",i1,"_",i1,"=",2x,3(e21.15,2x))') &
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! ip2, ip, ry*omeg, dble(eps), aimag(eps)
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!
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end do
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!
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end do
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!
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write(17,'(5x,"alpha",2x,3(e21.15,2x))') &
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ry*omeg, -ry*omeg*aimag(green(1,1)+green(2,2)+green(3,3))/3.d0
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!
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end if
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!
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omeg=omeg+delta_omeg
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!
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enddo
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!
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close(17)
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!
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if (allocated(beta_store)) deallocate(beta_store)
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if (allocated(gamma_store)) deallocate(gamma_store)
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if (allocated(zeta_store)) deallocate(zeta_store)
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!
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deallocate(a)
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deallocate(b)
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deallocate(c)
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deallocate(r)
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!
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end program lr_calculate_spectrum
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!-----------------------------------------------------------------------
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@ -0,0 +1,173 @@
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#!/bin/sh
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# the next line restarts using tclsh \
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exec tclsh8.4 "$0" "$@"
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proc ::main {argc argv} {
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global beta_gamma_z_file
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global pw_output_file
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get_commandline $argc $argv
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extract_beta_gamma_z
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}
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##########################
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#A procedure to read commandline
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##########################
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proc ::get_commandline {argc argv} {
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global pw_output_file
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global beta_gamma_z_file
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if { $argc < 1} {
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puts stderr "Usage: tddfpt_regen_bgz.tcl <input file> \[parameters\]"
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puts stderr "Parameters:"
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puts stderr "none at the moment "
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exit 1
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}
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if { $argc > 0 } {
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set state first
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foreach arg $argv {
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switch -- $state {
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first {
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set state flag
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#check if the infile exists
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set pw_output_file $arg
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if { [file exists $pw_output_file] } {
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puts "using output file $pw_output_file"
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} else {
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puts stderr "File $pw_output_file does not exits"
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exit 1
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}
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}
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flag {
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switch -glob -- $arg {
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default {
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puts stderr "unknown flag $arg"
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exit 2
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}
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}
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}
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}
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}
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}
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set beta_gamma_z_file "$pw_output_file.beta_gamma_z"
|
||||
|
||||
}
|
||||
##########################
|
||||
#Decides where to put the output
|
||||
##########################
|
||||
|
||||
proc ::extract_beta_gamma_z {} {
|
||||
|
||||
global beta_gamma_z_file
|
||||
global pw_output_file
|
||||
global n_step
|
||||
global n_loop
|
||||
global lc_pos
|
||||
global lanc_norm
|
||||
global z1
|
||||
#read the output file into memory
|
||||
if [catch {open $pw_output_file r} fileId] {
|
||||
puts stderr "Cannot open $pw_output_file: $fileId"
|
||||
exit 1
|
||||
}
|
||||
set tmpfile [read $fileId]
|
||||
close $fileId
|
||||
#find the number of iterations
|
||||
if {![regexp -linestop -- {Number of Lanczos iterations =\s*([0-9]+)} $tmpfile match n_step]} {
|
||||
puts "Error reading Number of Lanczos steps performed, exiting"
|
||||
exit 2
|
||||
}
|
||||
puts "The number of Lanczos steps for each loop : $n_step"
|
||||
#find number of loops
|
||||
if {![regexp -all -- {.*Starting Lanczos loop\s+([1-3])} $tmpfile match n_loop ]} {
|
||||
puts "Error reading Number of Lanczos loops performed, exiting"
|
||||
exit 2
|
||||
}
|
||||
puts "Number of loops : $n_loop"
|
||||
incr n_loop 1
|
||||
#loop over polarization directions
|
||||
set lc_pos 0
|
||||
for {set current_loop 1} {$current_loop<$n_loop} {incr current_loop} {
|
||||
#find the initial norm of vectors
|
||||
if {![regexp -start $lc_pos -- {Norm of initial Lanczos vectors=\s+([0-9]+\.[0-9]+)} $tmpfile match lanc_norm ]} {
|
||||
puts "Error reading Norm for loop $current_loop"
|
||||
exit 2
|
||||
}
|
||||
puts "Norm for loop $current_loop : $lanc_norm"
|
||||
|
||||
#open the file and put the preliminaries
|
||||
if [catch {open $beta_gamma_z_file.$current_loop w} fileId] {
|
||||
puts stderr "Cannot open $beta_gamma_z_file.$current_loop: $fileId"
|
||||
exit 1
|
||||
}
|
||||
puts $fileId [format "%12i" $n_step]
|
||||
puts $fileId [format "%19.14f" $lanc_norm]
|
||||
#locate the current loop
|
||||
if {![regexp -indices -start $lc_pos -linestop -- {Starting Lanczos loop\s+[1-3]} $tmpfile match]} {
|
||||
puts "Error locating loop $current_loop"
|
||||
exit 2
|
||||
}
|
||||
set lc_pos [lindex [split $match] 1]
|
||||
#start reading the indices
|
||||
for {set current_step 1} {$current_step<=$n_step} {incr current_step} {
|
||||
if {![regexp -indices -start $lc_pos -linestop -- "Lanczos iteration:\\s*$current_step" $tmpfile match]} {
|
||||
puts "Error locating step $current_step in loop $current_loop"
|
||||
exit 2
|
||||
}
|
||||
set lc_pos [lindex [split $match] 1]
|
||||
#puts "Step no $current_step at $lc_pos"
|
||||
#read beta
|
||||
if {![regexp -start $lc_pos -linestop -- {beta.*=(-?[0-9]*\.[0-9]+E[-+]?[0-9]+)} $tmpfile match beta]} {
|
||||
puts "Error locating beta in step $current_step, loop $current_loop"
|
||||
exit 2
|
||||
}
|
||||
puts $fileId [format "%19.14f" $beta]
|
||||
|
||||
#read gamma
|
||||
if {![regexp -start $lc_pos -linestop -- {gamma.*=(-?[0-9]*\.[0-9]+E[-+]?[0-9]+)} $tmpfile match gamma]} {
|
||||
puts "Error locating beta in step $current_step, loop $current_loop"
|
||||
exit 2
|
||||
}
|
||||
puts $fileId [format "%19.14f" $gamma]
|
||||
#read zeta
|
||||
for {set i 1} {$i<$n_loop} {incr i} {
|
||||
if {![regexp -start $lc_pos -linestop -- "z1=\\s+$i\\s+(-?\[0-9\]*\\.\[0-9\]+E\[-+\]?\[0-9\]+)\\s+(-?\[0-9\]*\\.\[0-9\]+E\[-+\]?\[0-9\]+)" $tmpfile match z1i z1r]} {
|
||||
puts "Error locating z1_$i in step $current_step, loop $current_loop"
|
||||
exit 2
|
||||
}
|
||||
set z1i [format "%21.15E" $z1i]
|
||||
regsub -- {(E[+-])} $z1i {\10} z1i
|
||||
set z1r [format "%21.15E" $z1r]
|
||||
regsub -- {(E[+-])} $z1r {\10} z1r
|
||||
puts $fileId " ($z1i,$z1r)"
|
||||
|
||||
}
|
||||
|
||||
|
||||
}
|
||||
|
||||
|
||||
|
||||
|
||||
close $fileId
|
||||
}
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
}
|
||||
main $argc $argv
|
||||
Loading…
Reference in New Issue