56 lines
1.7 KiB
Diff
56 lines
1.7 KiB
Diff
*** run_plot.f90 2019-07-08 08:00:19.000000000 +0100
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--- run_plot.f90 2019-07-08 08:00:02.000000000 +0100
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***************
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*** 88,93 ****
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--- 88,137 ----
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write(6,'(a,6(f12.7,1x))') '!p',rr(ii),rho(ii),(vpuns(ii,l1),l1=1,lmax+1)
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end do
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+ ! Conquest changes start
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+ open(unit=10,file='VPS.dat')
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+ ! DRB 2016/09/28
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+ ! Output the reference valence occupations
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+ write(10,'("# ",i5," 331")') lmax + nxtra + 1
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+ do l1=1,lmax+1
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+ write(10,'("# ",2i5,f8.3,f15.10)') np(l1),l1-1,fp(l1),ep(l1)
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+ end do
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+ ! Outer valence states
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+ if(nxtra>0) then
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+ do l1=1,nxtra
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+ write(10,'("# ",2i5,f8.3,f15.10)') npx(l1),lpx(l1),fpx(l1),epx(l1)
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+ end do
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+ end if
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+ ! Mesh size
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+ write(10,fmt='("# ",i5)') mmax
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+ ! grid, charge, core charge, local potential, semi-locals
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+ do ii=1,mmax
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+ write(11,'(f15.10,4f15.10)') rr(ii),vp(ii,lloc+1),(vp(ii,l1),l1=1,lmax+1)
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+ write(10,'(f15.10,2e18.10,4f15.10)') rr(ii),rho(ii),rhomod(ii,1),vpuns(ii,lloc+1),(vpuns(ii,l1),l1=1,lmax+1)
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+ ! write(10,'(f15.10,2e18.10,4f15.10)') rr(ii),rho(ii),rhomod(ii,1),(vp(ii,l1),l1=1,lmax+1)
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+ end do
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+ write(10,'("# ",5i5)') nproj(1:lmax+1)
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+ do l1=1,lmax+1
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+ write(10,'("# ",i5,2f15.10)') l1-1,(evkb(jj,l1),jj=1,nproj(l1))
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+ end do
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+ ll=1
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+ do l1=1,lmax+1
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+ do jj=1,nproj(l1)
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+ do ii=ll,mmax
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+ if(abs(vkb(ii,jj,l1))<1e-10) then
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+ ll = ii
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+ exit
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+ end if
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+ end do
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+ end do
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+ end do
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+ write(10,fmt='("# ",i5)') ll
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+ do ii=1,ll
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+ write(10,'(6e18.10)') ((vkb(ii,jj,l1),jj=1,nproj(l1)),l1=1,lmax+1)
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+ end do
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+ close(unit=10)
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+ ! Conquest changes end
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+
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if(lloc .eq. 4) then
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do ii=n1,n2
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write(6,'(a, 2(f12.7,1x))') ' !L',rr(ii),vpuns(ii,lloc + 1)
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