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Commits
fab886cd
Commit
fab886cd
authored
Oct 16, 2017
by
Gregor Michalicek
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Test commit for new gitlab server (only slight comment changes)
parent
95e1944a
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main/mix.F90
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fab886cd
...
...
@@ -158,15 +158,14 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
WRITE
(
6
,
'(
''
WARNING : for QUASI-NEWTON METHODS SPINF=1
''
)'
)
END
IF
!put input charge density into arrays sm
!in the spin polarized case the arrays consist of
!spin up and spin down densities
!put input charge density into array sm
!(in the spin polarized case the arrays sm and fsm consist of spin up and spin down densities)
CALL
brysh1
(
input
,
stars
,
atoms
,
sphhar
,
noco
,
vacuum
,
sym
,
oneD
,&
intfac
,
vacfac
,
inDen
%
pw
,
inDen
%
mt
,
inDen
%
vacz
,
inDen
%
vacxy
,
inDen
%
cdom
,&
inDen
%
cdomvz
,
inDen
%
cdomvxy
,
inDen
%
mmpMat
(
-
lmaxU_const
,
-
lmaxU_const
,
1
,
1
),&
nmap
,
nmaph
,
mapmt
,
mapvac
,
mapvac2
,
sm
)
!put output charge density into array
s fsm
!put output charge density into array
fsm
CALL
brysh1
(
input
,
stars
,
atoms
,
sphhar
,
noco
,
vacuum
,
sym
,
oneD
,&
intfac
,
vacfac
,
outDen
%
pw
,
outDen
%
mt
,
outDen
%
vacz
,
outDen
%
vacxy
,
outDen
%
cdom
,&
outDen
%
cdomvz
,
outDen
%
cdomvxy
,
outDen
%
mmpMat
(
-
lmaxU_const
,
-
lmaxU_const
,
1
,
1
),&
...
...
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