conquest/tools/Conquest_ONCVPSP_output.patch

56 lines
1.7 KiB
Diff

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