mirror of https://gitlab.com/QEF/q-e.git
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
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@ -51,7 +51,6 @@
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INTEGER :: nv ! UPF file version number
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INTEGER :: lmax ! maximum angular momentum component
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INTEGER :: lloc ! l-component chosen as local reference
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INTEGER :: mesh ! number of point in the radial mesh
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INTEGER :: nwfc ! number of wavefunctions
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INTEGER :: nbeta ! number of projectors
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@ -208,7 +208,7 @@ subroutine read_pseudo_header (upf, iunps)
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read (iunps, * ) upf%zp , dummy
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read (iunps, * ) upf%etotps, dummy
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read (iunps, * ) upf%ecutwfc, upf%ecutrho
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read (iunps, * ) upf%lmax , upf%lloc
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read (iunps, * ) upf%lmax , dummy
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read (iunps, *, err = 100, end = 100) upf%mesh , dummy
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read (iunps, *, err = 100, end = 100) upf%nwfc, upf%nbeta , dummy
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read (iunps, '(a)', err = 100, end = 100) dummy
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@ -83,7 +83,6 @@ subroutine set_pseudo_upf (is, upf)
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dion(1:upf%nbeta, 1:upf%nbeta, is) = upf%dion(1:upf%nbeta, 1:upf%nbeta)
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!
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lmax(is) = upf%lmax
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lloc(is) = upf%lloc
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nqlc(is) = upf%nqlc
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nqf (is) = upf%nqf
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lll(1:upf%nbeta,is) = upf%lll(1:upf%nbeta)
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@ -114,6 +113,9 @@ subroutine set_pseudo_upf (is, upf)
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rho_atc(:,is) = 0.d0
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end if
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rho_at (1:upf%mesh, is) = upf%rho_at (1:upf%mesh)
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!!! TEMP
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lloc(is) = 0
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!!!
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vloc_at(1:upf%mesh,is) = upf%vloc(1:upf%mesh)
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zv(is) = zp(is) !!! maybe not needed: it is done in setup
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