mirror of https://gitlab.com/QEF/q-e.git
Different output units are now supported, bugfixes
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6958 c92efa57-630b-4861-b058-cf58834340f0
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obm
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76a1044223
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@ -12,9 +12,47 @@ program lr_calculate_spectrum
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implicit none
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!
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!Constants
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!
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integer, parameter :: dp=kind(0.d0)
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real(dp), parameter :: pi=3.14159265d0
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real(dp), parameter :: ry=13.6056981d0
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real(dp), parameter :: ev2nm=1239.84172
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real(dp), parameter :: ry2nm=91.1266519
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!
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!User controlled variables
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!
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real(dp) :: omega
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integer :: ipol
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integer :: itermax, itermax0, itermax_actual
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integer :: sym_op
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integer :: verbosity
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real(kind=dp) :: start,end,increment
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real(kind=dp) :: omegmax,delta_omeg
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character(len=60) :: terminator
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character(len=256) :: outdir, filename
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integer :: units
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!
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!General use variables & counters
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!
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integer :: n_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 :: i,j, info, ip, ip2, counter
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real(kind=dp) :: average(3), av_amplitude(3), epsil
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integer :: ios
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real (kind=dp) :: alpha_temp(3),scale,wl
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real (kind=dp) :: f_sum
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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 :: skip, exst
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real(kind=dp) :: omeg, z1,z2
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!
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!
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!For perceived color analysis
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!
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real(dp),parameter :: vis_start=0.116829041,vis_start_wl=780
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real(dp),parameter :: vis_end=0.239806979,vis_end_wl=380
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real(dp) :: perceived_red=0.0d0,perceived_green=0.0d0,perceived_blue=0.0d0
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@ -23,29 +61,8 @@ program lr_calculate_spectrum
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real(dp), allocatable :: perceived_intensity(:)
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real(dp), allocatable :: perceived_evaluated(:)
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logical :: do_perceived
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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,j, info, ip, ip2, counter
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integer :: ios
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integer :: sym_op
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integer :: verbosity
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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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real (kind=dp) :: alpha_temp(3),scale,wl
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real (kind=dp) :: f_sum
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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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!Subroutines etc.
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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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@ -57,8 +74,8 @@ program lr_calculate_spectrum
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!User controlled variable initialisation
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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, sym_op, verbosity
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& end, increment, start, ipol, outdir, prefix,&
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& epsil, sym_op, verbosity, units,omeg,omegmax,delta_omeg
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!
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prefix = 'pwscf'
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outdir = './'
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@ -66,15 +83,19 @@ program lr_calculate_spectrum
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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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end=2.50d0
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increment=0.001d0
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start=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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sym_op=0
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verbosity=0
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units=0
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omeg=-1
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delta_omeg=-1
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omegmax=-1
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!
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!Other initialisation
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!
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f_sum=0.0d0
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!
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@ -122,7 +143,23 @@ if (ionode) then !No need for parallelization in this code
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itermax0=itermax
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!
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end if
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!
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!Chek the unit system used
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!
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if (units < 0 .or. units >2) then
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call errore("tddfpt_pp","Unsupported unit system",1)
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endif
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if ( units /= 0 .and. verbosity > 0) then
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write(stdout,'(5x,"Verbosity is not supported when non-default units are used")')
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verbosity=0
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endif
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!
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if (omeg>0 .or. omegmax>0 .or. delta_omeg>0) then
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write(stdout,'(5x,"Warning, omeg, omegmax and delta_omeg depreciated, use start,end,increment instead")')
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start=omeg
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end=omegmax
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increment=delta_omeg
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endif
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!
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!Initialisation of coefficients
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!
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@ -166,7 +203,13 @@ if (ionode) then !No need for parallelization in this code
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write (stdout,'(5x,"Insufficent info for absorption coefficient")')
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endif
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write (stdout,'(5x,"CHI:susceptibility tensor")')
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write (stdout,'(5x,"Energy unit in output file is eV")')
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if (units == 0) then
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write (stdout,'(5x,"Functions are reported as a function of hbar.omega (Ry)")')
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else if (units == 1) then
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write (stdout,'(5x,"Functions are reported as a function of hbar.omega (eV)")')
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else if (units == 2) then
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write (stdout,'(5x,"Functions are reported as a function of wavelength (nm)")')
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endif
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!!!! The output file:
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open(17,file=filename,status="unknown")
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@ -179,10 +222,10 @@ if (ionode) then !No need for parallelization in this code
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! Lets see if the environment is suitable for perceived color analysis
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!
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if (verbosity > 1 .and. omeg<vis_start .and. omegmax>vis_end .and. delta_omeg < 0.01 .and. n_ipol == 3) then
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if (verbosity > 1 .and. start<vis_start .and. end>vis_end .and. increment < 0.01 .and. n_ipol == 3) then
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do_perceived=.true.
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perceived_iter=1
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perceived_itermax=int((vis_end-vis_start)/delta_omeg)
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perceived_itermax=int((vis_end-vis_start)/increment)
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allocate(perceived_intensity(perceived_itermax))
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allocate(perceived_evaluated(perceived_itermax))
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perceived_intensity(:)=0.0d0
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@ -192,8 +235,19 @@ if (ionode) then !No need for parallelization in this code
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if (verbosity>1) write (stdout,'(5x,"Will not calculate perceived color")')
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do_perceived=.false.
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endif
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!
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! Start the omega loop
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!
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!Units conversion
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if (units == 0) then
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omeg=start
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else if (units == 1) then
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omeg=start/ry
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else if (units == 2) then
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omeg=ry2nm/start
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endif
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!
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!FIRST STEP!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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if (verbosity > 0 .and. n_ipol == 3) then ! In order to gain speed, I perform first term seperately
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!
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@ -217,11 +271,19 @@ if (ionode) then !No need for parallelization in this code
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!alpha is ready
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write(17,'(5x,"alpha",2x,3(e21.15,2x))') &
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omeg*ry, alpha_temp(3)
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f_sum=0.3333333333333333d0*delta_omeg*alpha_temp(3)
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omeg=omeg+delta_omeg
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f_sum=0.3333333333333333d0*increment*alpha_temp(3)
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start=start+increment
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endif
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!!!!!!!!!!!!!!!!!!OMEGA LOOP!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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do while(omeg<omegmax)
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do while(start<end)
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!Units conversion
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if (units == 0) then
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omeg=start
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else if (units == 1) then
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omeg=start/ry
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else if (units == 2) then
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omeg=ry2nm/start
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endif
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!
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call calc_chi(omeg,epsil,green(:,:))
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!
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@ -232,7 +294,7 @@ if (ionode) then !No need for parallelization in this code
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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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ip2, ip, start, 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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@ -245,15 +307,15 @@ if (ionode) then !No need for parallelization in this code
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!
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alpha_temp(1)=alpha_temp(2)
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alpha_temp(2)=alpha_temp(3)
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alpha_temp(3)= -omeg*ry*aimag(green(1,1)+green(2,2)+green(3,3))/3.d0
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alpha_temp(3)= -omeg*aimag(green(1,1)+green(2,2)+green(3,3))/3.d0
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!
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write(17,'(5x,"alpha",2x,3(e21.15,2x))') &
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omeg*ry, alpha_temp(3)
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start, alpha_temp(3)
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!
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if (verbosity > 0 ) then
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if ( is_peak(omeg,alpha_temp(3))) &
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write(stdout,'(5x,"Possible peak at ",F15.8," Ry; Intensity=",E11.2)') omeg-2.0d0*delta_omeg,alpha_temp(1)
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f_sum=f_sum+integrator(delta_omeg,alpha_temp(3))
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write(stdout,'(5x,"Possible peak at ",F15.8," Ry; Intensity=",E11.2)') omeg-2.0d0*increment,alpha_temp(1)
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f_sum=f_sum+integrator(increment,alpha_temp(3))
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if ( do_perceived ) then
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if (omeg >vis_start .and. omeg<vis_end) then
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perceived_intensity(perceived_iter)=alpha_temp(3)
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@ -266,12 +328,21 @@ if (ionode) then !No need for parallelization in this code
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endif
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end if
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!
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omeg=omeg+delta_omeg
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start=start+increment
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!
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enddo
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!
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! In order to gain speed, I perform last term seperately
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if (verbosity > 0 .and. n_ipol == 3) then
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if (verbosity > 0 .and. n_ipol == 3) then
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!Units conversion
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if (units == 0) then
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omeg=start
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else if (units == 1) then
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omeg=start/ry
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else if (units == 2) then
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omeg=ry2nm/start
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endif
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call calc_chi(omeg,epsil,green(:,:))
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do ip=1,n_ipol
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!
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@ -280,7 +351,7 @@ if (ionode) then !No need for parallelization in this code
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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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ip2, ip, start, 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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@ -288,11 +359,11 @@ if (ionode) then !No need for parallelization in this code
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!
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end do
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alpha_temp(3)= -omeg*ry*aimag(green(1,1)+green(2,2)+green(3,3))/3.d0
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alpha_temp(3)= -omeg*aimag(green(1,1)+green(2,2)+green(3,3))/3.d0
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!alpha is ready
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write(17,'(5x,"alpha",2x,3(e21.15,2x))') &
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omeg*ry, alpha_temp(3)
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f_sum=f_sum+0.3333333333333333d0*delta_omeg*alpha_temp(3)
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start, alpha_temp(3)
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f_sum=f_sum+0.3333333333333333d0*increment*alpha_temp(3)
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endif
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close(17)
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@ -347,7 +418,6 @@ close(17)
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end do
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close(20)
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!Now lets write a file with perceived color
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write(stdout,'(5x,"Perceived R G B ",3(F15.8,1X))') perceived_red,perceived_green,perceived_blue
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perceived_red=perceived_red/(1.0d0*perceived_itermax)
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perceived_green=perceived_green/(1.0d0*perceived_itermax)
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perceived_blue=perceived_blue/(1.0d0*perceived_itermax)
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@ -370,13 +440,13 @@ close(17)
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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endif
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if (verbosity > 9) then
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omeg=0.0
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start=0.0
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f_sum=0.0
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do while (omeg<omegmax)
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f_sum=f_sum+integrator(delta_omeg,omeg)
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omeg=omeg+delta_omeg
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do while (start<end)
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f_sum=f_sum+integrator(increment,start)
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start=start+increment
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enddo
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f_sum=f_sum+0.3333333333333333d0*delta_omeg*omegmax
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f_sum=f_sum+0.3333333333333333d0*increment*start
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write(stdout,'(5x,"Integral test:",F15.8,"actual: ",F15.8:)') f_sum,0.5*omeg*omeg
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endif
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