mirror of https://gitlab.com/QEF/q-e.git
Some bugfixes
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6961 c92efa57-630b-4861-b058-cf58834340f0
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obm
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f2471fc77e
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2f657be02c
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@ -22,7 +22,7 @@ program lr_calculate_spectrum
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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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real(dp) :: omega(3)
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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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@ -149,9 +149,9 @@ if (ionode) then !No need for parallelization in this code
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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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if ( units /= 0 .and. verbosity > 4) then
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write(stdout,'(5x,"Verbosity this high is not supported when non-default units are used")')
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verbosity=4
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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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@ -210,6 +210,24 @@ if (ionode) then !No need for parallelization in this code
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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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!
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! The static polarizability
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!
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if (verbosity>0) then
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write (stdout,'(5x,"Static Polarizability Tensor:")')
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call calc_chi(0.0d0,epsil,green(:,:))
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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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write(stdout,'(5x,"chi_",i1,"_",i1,"=",2x,e21.15," + i",e21.15)') &
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ip2, ip, dble(green(ip,ip2)), aimag(green(ip,ip2))
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!
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end do
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!
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end do
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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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@ -222,36 +240,51 @@ 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. 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)/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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perceived_evaluated(:)=-1.0d0
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perceived_renorm=-9999999.0d0
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else
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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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if (verbosity > 2) then
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if (units == 0 .and. start<vis_start .and. end>vis_end .and. n_ipol == 3) then
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write (stdout,'(5x,"Will attempt to calculate perceived color")')
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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)/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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perceived_evaluated(:)=-1.0d0
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perceived_renorm=-9999999.0d0
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elseif (units == 2 .and. start<vis_end_wl .and. end>vis_start_wl .and. n_ipol == 3) then
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write (stdout,'(5x,"Will attempt to calculate perceived color")')
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do_perceived=.true.
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perceived_iter=1
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perceived_itermax=int((vis_start_wl-vis_end_wl)/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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perceived_evaluated(:)=-1.0d0
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perceived_renorm=-9999999.0d0
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elseif (verbosity>2) then
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write (stdout,'(5x,"Will not calculate perceived color")')
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do_perceived=.false.
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endif
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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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!Units conversion and omega history
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omega(1)=omega(2)
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omega(2)=omega(3)
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if (units == 0) then
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omeg=start
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omega(3)=start
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else if (units == 1) then
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omeg=start/ry
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omega(3)=start/ry
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else if (units == 2) then
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omeg=ry2nm/start
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omega(3)=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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call calc_chi(omeg,epsil,green(:,:))
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!
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call calc_chi(omega(3),epsil,green(:,:))
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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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@ -259,7 +292,7 @@ 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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@ -267,25 +300,27 @@ 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)= -omega(3)*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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start, alpha_temp(3)
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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(start<end)
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!Units conversion
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!Units conversion and omega history
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omega(1)=omega(2)
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omega(2)=omega(3)
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if (units == 0) then
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omeg=start
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omega(3)=start
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else if (units == 1) then
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omeg=start/ry
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omega(3)=start/ry
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else if (units == 2) then
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omeg=ry2nm/start
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omega(3)=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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call calc_chi(omega(3),epsil,green(:,:))
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!
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do ip=1,n_ipol
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!
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@ -307,23 +342,20 @@ 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*aimag(green(1,1)+green(2,2)+green(3,3))/3.d0
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alpha_temp(3)= -omega(3)*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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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*increment,alpha_temp(1)
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if ( is_peak(omega(3),alpha_temp(3))) &
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write(stdout,'(5x,"Possible peak at ",F15.8," Ry; Intensity=",E11.2)') omega(1),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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if ( omega(3)<vis_end .and. omega(3)>vis_start .and. do_perceived ) then
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perceived_intensity(perceived_iter)=alpha_temp(3)
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perceived_evaluated(perceived_iter)=omeg
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perceived_evaluated(perceived_iter)=omega(3)
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perceived_iter=perceived_iter+1
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if (alpha_temp(3) > perceived_renorm) perceived_renorm=alpha_temp(3) !Renormalization to 1
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endif
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if (omeg>vis_end .or. perceived_iter >perceived_itermax) do_perceived=.false.
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endif
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endif
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end if
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@ -336,14 +368,14 @@ if (ionode) then !No need for parallelization in this code
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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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omega(3)=start
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else if (units == 1) then
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omeg=start/ry
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omega(3)=start/ry
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else if (units == 2) then
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omeg=ry2nm/start
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omega(3)=ry2nm/start
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endif
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call calc_chi(omeg,epsil,green(:,:))
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call calc_chi(omega(3),epsil,green(:,:))
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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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@ -359,7 +391,7 @@ 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*aimag(green(1,1)+green(2,2)+green(3,3))/3.d0
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alpha_temp(3)= -omega(3)*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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start, alpha_temp(3)
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@ -368,10 +400,10 @@ if (ionode) then !No need for parallelization in this code
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close(17)
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!
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if ( n_ipol==3 .and. verbosity >0 ) then
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if ( n_ipol==3 .and. verbosity >4 ) then
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!S(w)=2m_e/(pi e^2 hbar)
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write(stdout,'(5x,"Integral of absorbtion coefficient ",F15.8)') f_sum
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endif
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! The perceived color analysis!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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if (allocated(perceived_intensity)) then
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write(stdout,'(5x,"Perceived color analysis is experimental")')
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@ -382,7 +414,6 @@ close(17)
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write(20, '(A2)') 'P6'
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write(20, '(I0,'' '',I0)') perceived_itermax, int(perceived_itermax/8)
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write(20, '(A)') '255'
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do j=1, int(perceived_itermax/8)
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do i=1,perceived_itermax
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if (perceived_evaluated(i)<0.0d0) then
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@ -437,7 +468,6 @@ close(17)
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close(20)
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endif
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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endif
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if (verbosity > 9) then
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start=0.0
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f_sum=0.0
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@ -446,7 +476,7 @@ close(17)
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start=start+increment
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enddo
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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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write(stdout,'(5x,"Integral test:",F15.8,"actual: ",F15.8:)') f_sum,0.5*start*start
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endif
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@ -764,7 +794,7 @@ if (trim(terminator).ne."no") then
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!
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end if
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!
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if (verbosity > 0) then
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if (verbosity > -1) then
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! Write all the coefficients in a file for detailed post-processing
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do ip=1,n_ipol
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if (n_ipol==3) filename = trim(prefix) // ".beta_term." // trim(int_to_char(ip))
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