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oops, lloc is NOT written into UPF pseudopotentials... 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3055 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2006-04-27 16:19:24 +00:00
parent 46f30d0f43
commit bcd45dc96f
3 changed files with 4 additions and 3 deletions
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1
Modules/pseudo_types.f90
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@ -51,7 +51,6 @@
INTEGER :: nv ! UPF file version number INTEGER :: nv ! UPF file version number
INTEGER :: lmax ! maximum angular momentum component INTEGER :: lmax ! maximum angular momentum component
INTEGER :: lloc ! l-component chosen as local reference
INTEGER :: mesh ! number of point in the radial mesh INTEGER :: mesh ! number of point in the radial mesh
INTEGER :: nwfc ! number of wavefunctions INTEGER :: nwfc ! number of wavefunctions
INTEGER :: nbeta ! number of projectors INTEGER :: nbeta ! number of projectors

2
Modules/read_upf.f90
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@ -208,7 +208,7 @@ subroutine read_pseudo_header (upf, iunps)
read (iunps, * ) upf%zp , dummy read (iunps, * ) upf%zp , dummy
read (iunps, * ) upf%etotps, dummy read (iunps, * ) upf%etotps, dummy
read (iunps, * ) upf%ecutwfc, upf%ecutrho read (iunps, * ) upf%ecutwfc, upf%ecutrho
read (iunps, * ) upf%lmax , upf%lloc read (iunps, * ) upf%lmax , dummy
read (iunps, *, err = 100, end = 100) upf%mesh , dummy read (iunps, *, err = 100, end = 100) upf%mesh , dummy
read (iunps, *, err = 100, end = 100) upf%nwfc, upf%nbeta , dummy read (iunps, *, err = 100, end = 100) upf%nwfc, upf%nbeta , dummy
read (iunps, '(a)', err = 100, end = 100) dummy read (iunps, '(a)', err = 100, end = 100) dummy

4
PW/upf_to_internal.f90
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@ -83,7 +83,6 @@ subroutine set_pseudo_upf (is, upf)
dion(1:upf%nbeta, 1:upf%nbeta, is) = upf%dion(1:upf%nbeta, 1:upf%nbeta) dion(1:upf%nbeta, 1:upf%nbeta, is) = upf%dion(1:upf%nbeta, 1:upf%nbeta)
! !
lmax(is) = upf%lmax lmax(is) = upf%lmax
lloc(is) = upf%lloc
nqlc(is) = upf%nqlc nqlc(is) = upf%nqlc
nqf (is) = upf%nqf nqf (is) = upf%nqf
lll(1:upf%nbeta,is) = upf%lll(1:upf%nbeta) lll(1:upf%nbeta,is) = upf%lll(1:upf%nbeta)
@ -114,6 +113,9 @@ subroutine set_pseudo_upf (is, upf)
rho_atc(:,is) = 0.d0 rho_atc(:,is) = 0.d0
end if end if
rho_at (1:upf%mesh, is) = upf%rho_at (1:upf%mesh) rho_at (1:upf%mesh, is) = upf%rho_at (1:upf%mesh)
!!! TEMP
lloc(is) = 0
!!!
vloc_at(1:upf%mesh,is) = upf%vloc(1:upf%mesh) vloc_at(1:upf%mesh,is) = upf%vloc(1:upf%mesh)
zv(is) = zp(is) !!! maybe not needed: it is done in setup zv(is) = zp(is) !!! maybe not needed: it is done in setup