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Merged r542

This commit is contained in:
Nick Papior 2017-10-10 21:47:15 +02:00
parent 02e31cb632 c6b811551e
commit 43c0edc48a
7 changed files with 7 additions and 7 deletions
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2
Src/find_kgrid.F
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@ -201,7 +201,7 @@ C Select reflection plane
call re_alloc(points,1,3,1,nk,name='k-points',
& routine='find_kgrid', copy=.false.)
call re_alloc(weight,1,nk,name='k-weight', &
call re_alloc(weight,1,nk,name='k-weight',
& routine='find_kgrid', copy=.false.)
C Find k points and weights

2
Src/kgridinit.F
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@ -113,7 +113,7 @@ C Look for kscell or cutoff in input fdf file
kscell(2,i) = fdf_bintegers(pline,2)
kscell(3,i) = fdf_bintegers(pline,3)
if ( fdf_bnvalues(pline) > 3 ) then
displ(i) = fdf_bvalues(pline,4)
displ(i) = mod(fdf_bvalues(pline,4), 1._dp)
else
displ(i) = 0._dp
end if

2
Src/kpoint_grid.F90
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@ -139,7 +139,7 @@ MODULE Kpoint_grid
kscell(2,i) = fdf_bintegers(pline,2)
kscell(3,i) = fdf_bintegers(pline,3)
if ( fdf_bnvalues(pline) > 3 ) then
kdispl(i) = fdf_bvalues(pline,4)
kdispl(i) = mod(fdf_bvalues(pline,4), 1._dp)
else
kdispl(i) = 0._dp
end if

2
Src/kpoint_pdos.F90
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@ -154,7 +154,7 @@ MODULE Kpoint_pdos
kscell(2,i) = fdf_bintegers(pline,2)
kscell(3,i) = fdf_bintegers(pline,3)
if ( fdf_bnvalues(pline) > 3 ) then
kdispl(i) = fdf_bvalues(pline,4)
kdispl(i) = mod(fdf_bvalues(pline,4), 1._dp)
else
kdispl(i) = 0._dp
end if

2
Src/m_ts_kpoints.F90
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@ -124,7 +124,7 @@ contains
ts_kscell(2,i) = fdf_bintegers(pline,2)
ts_kscell(3,i) = fdf_bintegers(pline,3)
if ( fdf_bnvalues(pline) > 3 ) then
ts_kdispl(i) = fdf_bvalues(pline,4)
ts_kdispl(i) = mod(fdf_bvalues(pline,4), 1._dp)
else
ts_kdispl(i) = 0._dp
end if

2
Src/setup_kscell.F
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@ -67,7 +67,7 @@ C Internal variables
kscell(2,i) = fdf_bintegers(pline,2)
kscell(3,i) = fdf_bintegers(pline,3)
if ( fdf_bnvalues(pline) > 3 ) then
displ(i) = fdf_bvalues(pline,4)
displ(i) = mod(fdf_bvalues(pline,4), 1._dp)
else
displ(i) = 0._dp
end if

2
version.info
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@ -1 +1 @@
siesta-4.1--778
siesta-4.1--779