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fleur
fleur
Commits
2981f721
Commit
2981f721
authored
Feb 01, 2019
by
Daniel Wortmann
Browse files
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Plain Diff
Removed IO to inf-file (unit=16)
parent
9432d20e
Changes
51
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Side-by-side
Showing
51 changed files
with
34 additions
and
263 deletions
+34
-263
cdn/cdntot.f90
cdn/cdntot.f90
+0
-3
cdn/cdnval.F90
cdn/cdnval.F90
+0
-1
cdn/m_perp.f90
cdn/m_perp.f90
+0
-8
cdn/pwden.F90
cdn/pwden.F90
+0
-1
cdn/rot_den_mat.f
cdn/rot_den_mat.f
+4
-7
cdn/vacden.F90
cdn/vacden.F90
+1
-2
cdn_mt/cdnmt.F90
cdn_mt/cdnmt.F90
+0
-2
cdn_mt/magMoms.f90
cdn_mt/magMoms.f90
+1
-5
cdn_mt/orbMagMoms.f90
cdn_mt/orbMagMoms.f90
+0
-2
core/ccdnup.f90
core/ccdnup.f90
+1
-6
core/cored.F90
core/cored.F90
+1
-6
core/etabinit.F90
core/etabinit.F90
+0
-2
dos/cdninf.f90
dos/cdninf.f90
+0
-7
eigen/vacfun.f90
eigen/vacfun.f90
+0
-1
eigen_soc/eigenso.F90
eigen_soc/eigenso.F90
+2
-2
fermi/dosef.f
fermi/dosef.f
+0
-1
fermi/dosint.f
fermi/dosint.f
+0
-1
fermi/fergwt.f90
fermi/fergwt.f90
+0
-2
fermi/ferhis.f90
fermi/ferhis.f90
+0
-3
fermi/fertri.f
fermi/fertri.f
+1
-9
force/force_a3.f90
force/force_a3.f90
+0
-5
force/force_a4.f90
force/force_a4.f90
+0
-3
force/force_a4_add.f90
force/force_a4_add.f90
+1
-17
force/force_a8.F90
force/force_a8.F90
+1
-17
force/force_sf.F90
force/force_sf.F90
+0
-3
force/force_w.f90
force/force_w.f90
+1
-6
global/checkdop.F90
global/checkdop.F90
+0
-9
global/convn.f90
global/convn.f90
+0
-4
global/triang.f
global/triang.f
+0
-2
hybrid/read_core.F90
hybrid/read_core.F90
+0
-2
init/boxdim.f
init/boxdim.f
+1
-1
init/inpeig.f90
init/inpeig.f90
+0
-2
init/old_inp/inped.F90
init/old_inp/inped.F90
+2
-25
init/prp_qfft.f90
init/prp_qfft.f90
+0
-13
init/prp_xcfft.f90
init/prp_xcfft.f90
+0
-15
init/strgn.f90
init/strgn.f90
+0
-5
main/fleur.F90
main/fleur.F90
+0
-2
main/fleur_init.F90
main/fleur_init.F90
+1
-5
main/mix.F90
main/mix.F90
+4
-10
main/totale.f90
main/totale.f90
+0
-18
mix/potdis.f90
mix/potdis.f90
+0
-2
mix/stdmix.f90
mix/stdmix.f90
+3
-3
optional/cdnsp.f90
optional/cdnsp.f90
+0
-1
types/types_cdnval.f90
types/types_cdnval.f90
+8
-8
types/types_enpara.F90
types/types_enpara.F90
+0
-2
vgen/int_nv.F90
vgen/int_nv.F90
+0
-4
vgen/psqpw.F90
vgen/psqpw.F90
+0
-2
vgen/vgen_coulomb.F90
vgen/vgen_coulomb.F90
+0
-2
vgen/vvacxc.f90
vgen/vvacxc.f90
+0
-1
vgen/vvacxcg.f90
vgen/vvacxcg.f90
+0
-1
xc-pot/grdchlh.f90
xc-pot/grdchlh.f90
+1
-2
No files found.
cdn/cdntot.f90
View file @
2981f721
...
...
@@ -98,8 +98,6 @@ CONTAINS
q
=
q
+
qis
WRITE
(
6
,
FMT
=
8000
)
jspin
,
q
,
qis
,
(
qmt
(
n
),
n
=
1
,
atoms
%
ntype
)
IF
(
input
%
film
)
WRITE
(
6
,
FMT
=
8010
)
(
i
,
qvac
(
i
),
i
=
1
,
vacuum
%
nvac
)
WRITE
(
16
,
FMT
=
8000
)
jspin
,
q
,
qis
,
(
qmt
(
n
),
n
=
1
,
atoms
%
ntype
)
IF
(
input
%
film
)
WRITE
(
16
,
FMT
=
8010
)
(
i
,
qvac
(
i
),
i
=
1
,
vacuum
%
nvac
)
mtCharge
=
SUM
(
qmt
(
1
:
atoms
%
ntype
)
*
atoms
%
neq
(
1
:
atoms
%
ntype
))
names
(
1
)
=
'spin'
;
WRITE
(
attributes
(
1
),
'(i0)'
)
jspin
;
lengths
(
1
,
1
)
=
4
;
lengths
(
1
,
2
)
=
1
names
(
2
)
=
'total'
;
WRITE
(
attributes
(
2
),
'(f14.7)'
)
q
;
lengths
(
2
,
1
)
=
5
;
lengths
(
2
,
2
)
=
14
...
...
@@ -123,7 +121,6 @@ CONTAINS
END
DO
! loop over spins
DEALLOCATE
(
lengths
)
WRITE
(
6
,
FMT
=
8020
)
qtot
WRITE
(
16
,
FMT
=
8020
)
qtot
IF
(
l_printData
)
THEN
CALL
writeXMLElementFormPoly
(
'totalCharge'
,(/
'value'
/),(/
qtot
/),
reshape
((/
5
,
20
/),(/
1
,
2
/)))
END
IF
...
...
cdn/cdnval.F90
View file @
2981f721
...
...
@@ -154,7 +154,6 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st
IF
(
mpi
%
irank
==
0
)
THEN
WRITE
(
6
,
FMT
=
8000
)
jspin
WRITE
(
16
,
FMT
=
8000
)
jspin
CALL
openXMLElementPoly
(
'mtCharges'
,(/
'spin'
/),(/
jspin
/))
END
IF
8000
FORMAT
(
/
,
/
,
10x
,
'valence density: spin='
,
i2
)
...
...
cdn/m_perp.f90
View file @
2981f721
...
...
@@ -57,11 +57,9 @@ CONTAINS
my
=
2
*
AIMAG
(
qa21
(
itype
))
mz
=
chmom
(
itype
,
1
)
-
chmom
(
itype
,
2
)
WRITE
(
6
,
8025
)
mx
,
my
WRITE
(
16
,
8025
)
mx
,
my
!---> determine the polar angles of the moment vector in the local frame
CALL
pol_angle
(
mx
,
my
,
mz
,
betah
,
alphh
)
WRITE
(
6
,
8026
)
betah
,
alphh
WRITE
(
16
,
8026
)
betah
,
alphh
8025
FORMAT
(
2x
,
'--> local frame: '
,
'mx='
,
f9.5
,
' my='
,
f9.5
)
8026
FORMAT
(
2x
,
'-->'
,
10x
,
' delta beta='
,
f9.5
,
&
&
' delta alpha='
,
f9.5
)
...
...
@@ -79,9 +77,7 @@ CONTAINS
mz
=
rho11
-
rho22
CALL
pol_angle
(
mx
,
my
,
mz
,
betah
,
alphh
)
WRITE
(
6
,
8027
)
noco
%
beta
(
itype
),
noco
%
alph
(
itype
)
-
alphdiff
WRITE
(
16
,
8027
)
noco
%
beta
(
itype
),
noco
%
alph
(
itype
)
-
alphdiff
WRITE
(
6
,
8028
)
betah
,
alphh
-
alphdiff
WRITE
(
16
,
8028
)
betah
,
alphh
-
alphdiff
8027
FORMAT
(
2x
,
'-->'
,
10x
,
' input noco%beta='
,
f9.5
,
' input noco%alpha='
,
f9.5
)
8028
FORMAT
(
2x
,
'-->'
,
10x
,
'output noco%beta='
,
f9.5
,
' output noco%alpha='
,
f9.5
)
...
...
@@ -96,7 +92,6 @@ CONTAINS
my_mix
=
2
*
AIMAG
(
rho21
)
mz_mix
=
rho11
-
rho22
WRITE
(
6
,
8031
)
mx_mix
,
my_mix
WRITE
(
16
,
8031
)
mx_mix
,
my_mix
8031
FORMAT
(
2x
,
'--> global frame: '
,
'mixed mx='
,
f9.5
,
' mixed my='
,
f9.5
)
! if magnetic moment (in local frame!) is negative, direction of quantization
! has to be antiparallel!
...
...
@@ -109,7 +104,6 @@ CONTAINS
! calculate angles alpha and beta in global frame
CALL
pol_angle
(
mx_mix
,
my_mix
,
mz_mix
,
betah
,
alphh
)
WRITE
(
6
,
8029
)
betah
,
alphh
-
alphdiff
WRITE
(
16
,
8029
)
betah
,
alphh
-
alphdiff
8029
FORMAT
(
2x
,
'-->'
,
10x
,
' new noco%beta ='
,
f9.5
,
' new noco%alpha ='
,
f9.5
)
noco
%
alph
(
itype
)
=
alphh
noco
%
beta
(
itype
)
=
betah
...
...
@@ -129,9 +123,7 @@ CONTAINS
b_con_outy
=
scale
*
my
!---> mix input and output constraint fields
WRITE
(
6
,
8100
)
noco
%
b_con
(
1
,
itype
),
noco
%
b_con
(
2
,
itype
)
WRITE
(
16
,
8100
)
noco
%
b_con
(
1
,
itype
),
noco
%
b_con
(
2
,
itype
)
WRITE
(
6
,
8200
)
b_con_outx
,
b_con_outy
WRITE
(
16
,
8200
)
b_con_outx
,
b_con_outy
noco
%
b_con
(
1
,
itype
)
=
noco
%
b_con
(
1
,
itype
)
+
noco
%
mix_b
*
b_con_outx
noco
%
b_con
(
2
,
itype
)
=
noco
%
b_con
(
2
,
itype
)
+
noco
%
mix_b
*
b_con_outy
ENDIF
...
...
cdn/pwden.F90
View file @
2981f721
...
...
@@ -677,7 +677,6 @@ CONTAINS
ENDDO
ENDIF
WRITE
(
6
,
'(
''
bad quality of charge density
''
,2f13.8)'
)
q0
,
REAL
(
cwk
(
1
)
)
WRITE
(
16
,
'(
''
bad quality of charge density
''
,2f13.8)'
)
q0
,
REAL
(
cwk
(
1
)
)
CALL
juDFT_warn
(
'pwden: bad quality of charge'
)
ENDIF
ENDIF
...
...
cdn/rot_den_mat.f
View file @
2981f721
...
...
@@ -66,16 +66,13 @@ c---> check wether the diagonal elements of the rotated density
c
--->
are
real
.
DO
ispin
=
1
,
2
IF
(
aimag
(
rho
(
ispin
,
ispin
))
.GT.
eps
)
THEN
WRITE
(
16
,
8000
)
WRITE
(
6
,
8000
)
CALL
juDFT_error
(
"rotation of mag. failed"
,
calledby
+
=
"rot_den_mat"
)
ENDIF
ENDDO
8000
FORMAT
(
'After the rotation of the density matrix in the'
/
+
=
"rot_den_mat"
,
hint
=
'After the rotation of the density matrix in the'
/
+
'muffin-tin sphere one diagonal element of the'
/
+
'(hermitian) density matrix is not real. That means'
/
+
'that the density matrix was probably damaged.'
)
ENDIF
ENDDO
rho11
=
real
(
rho
(
1
,
1
))
rho22
=
real
(
rho
(
2
,
2
))
...
...
cdn/vacden.F90
View file @
2981f721
...
...
@@ -164,7 +164,6 @@ CONTAINS
eps
=
0.01
ic
=
CMPLX
(
0.
,
1.
)
! ------------------
! WRITE (16,'(a,i2)') 'nstars=',nstars
! -----> set up mapping arrays
IF
(
noco
%
l_ss
)
THEN
...
...
cdn_mt/cdnmt.F90
View file @
2981f721
...
...
@@ -225,14 +225,12 @@ CONTAINS
!$OMP END PARALLEL
WRITE
(
6
,
FMT
=
8000
)
WRITE
(
16
,
FMT
=
8000
)
8000
FORMAT
(
/
,
5x
,
'l-like charge'
,
/
,
t6
,
'atom'
,
t15
,
's'
,
t24
,
'p'
,
&
&
t33
,
'd'
,
t42
,
'f'
,
t51
,
'total'
)
DO
itype
=
1
,
atoms
%
ntype
DO
ispin
=
jsp_start
,
jsp_end
WRITE
(
6
,
FMT
=
8100
)
itype
,
(
qmtl
(
l
,
ispin
,
itype
),
l
=
0
,
3
),
moments
%
chmom
(
itype
,
ispin
)
WRITE
(
16
,
FMT
=
8100
)
itype
,
(
qmtl
(
l
,
ispin
,
itype
),
l
=
0
,
3
),
moments
%
chmom
(
itype
,
ispin
)
8100
FORMAT
(
' -->'
,
i3
,
2x
,
4f9.5
,
2x
,
f9.5
)
attributes
=
''
WRITE
(
attributes
(
1
),
'(i0)'
)
itype
...
...
cdn_mt/magMoms.f90
View file @
2981f721
...
...
@@ -28,13 +28,11 @@ SUBROUTINE magMoms(dimension,input,atoms,noco,vTot,moments)
CHARACTER
(
LEN
=
20
)
::
attributes
(
4
)
WRITE
(
6
,
FMT
=
8000
)
WRITE
(
16
,
FMT
=
8000
)
DO
iType
=
1
,
atoms
%
ntype
sval
=
moments
%
svdn
(
iType
,
1
)
-
moments
%
svdn
(
iType
,
input
%
jspins
)
stot
=
moments
%
stdn
(
iType
,
1
)
-
moments
%
stdn
(
iType
,
input
%
jspins
)
scor
=
stot
-
sval
WRITE
(
6
,
FMT
=
8010
)
iType
,
stot
,
sval
,
scor
,
moments
%
svdn
(
iType
,
1
),
moments
%
stdn
(
iType
,
1
)
WRITE
(
16
,
FMT
=
8010
)
iType
,
stot
,
sval
,
scor
,
moments
%
svdn
(
iType
,
1
),
moments
%
stdn
(
iType
,
1
)
END
DO
8000
FORMAT
(
/
,
/
,
10x
,
'spin density at the nucleus:'
,
/
,
10x
,
'type'
,
t25
,
&
...
...
@@ -43,14 +41,12 @@ SUBROUTINE magMoms(dimension,input,atoms,noco,vTot,moments)
8010
FORMAT
(
i13
,
2x
,
3e20.8
,
5x
,
2e20.8
)
WRITE
(
6
,
FMT
=
8020
)
WRITE
(
16
,
FMT
=
8020
)
CALL
openXMLElement
(
'magneticMomentsInMTSpheres'
,(/
'units'
/),(/
'muBohr'
/))
iRepAtom
=
1
DO
iType
=
1
,
atoms
%
ntype
smom
=
moments
%
chmom
(
iType
,
1
)
-
moments
%
chmom
(
iType
,
input
%
jspins
)
WRITE
(
6
,
FMT
=
8030
)
iType
,
smom
,
(
moments
%
chmom
(
iType
,
j
),
j
=
1
,
input
%
jspins
)
WRITE
(
16
,
FMT
=
8030
)
iType
,
smom
,
(
moments
%
chmom
(
iType
,
j
),
j
=
1
,
input
%
jspins
)
attributes
=
''
WRITE
(
attributes
(
1
),
'(i0)'
)
iType
WRITE
(
attributes
(
2
),
'(f15.10)'
)
smom
...
...
cdn_mt/orbMagMoms.f90
View file @
2981f721
...
...
@@ -29,7 +29,6 @@ SUBROUTINE orbMagMoms(input,atoms,noco,clmom)
thetai
=
noco
%
theta
phii
=
noco
%
phi
WRITE
(
6
,
FMT
=
9020
)
WRITE
(
16
,
FMT
=
9020
)
CALL
openXMLElement
(
'orbitalMagneticMomentsInMTSpheres'
,(/
'units'
/),(/
'muBohr'
/))
DO
iType
=
1
,
atoms
%
ntype
IF
(
noco
%
l_noco
)
THEN
...
...
@@ -52,7 +51,6 @@ SUBROUTINE orbMagMoms(input,atoms,noco,clmom)
sin
(
phii
)
*
clmom
(
2
,
iType
,
2
))
WRITE
(
6
,
FMT
=
8030
)
iType
,
slmom
,(
clmom
(
3
,
iType
,
j
),
j
=
1
,
2
)
WRITE
(
16
,
FMT
=
8030
)
iType
,
slmom
,(
clmom
(
3
,
iType
,
j
),
j
=
1
,
2
)
attributes
=
''
WRITE
(
attributes
(
1
),
'(i0)'
)
iType
WRITE
(
attributes
(
2
),
'(f15.10)'
)
slmom
...
...
core/ccdnup.f90
View file @
2981f721
...
...
@@ -66,8 +66,6 @@ CONTAINS
CALL
intgr3
(
rhoc
,
atoms
%
rmsh
(
1
,
jatom
),
atoms
%
dx
(
jatom
),
nm
,
rhs
)
tecs
(
jatom
,
jspin
)
=
sume
/
input
%
jspins
-
rhs
WRITE
(
6
,
FMT
=
8010
)
jatom
,
jspin
,
tecs
(
jatom
,
jspin
),
sume
/
input
%
jspins
WRITE
(
16
,
FMT
=
8010
)
jatom
,
jspin
,
tecs
(
jatom
,
jspin
),
sume
/
input
%
jspins
! write(17) tec
! ---> simpson integration
dxx
=
atoms
%
dx
(
jatom
)
...
...
@@ -81,10 +79,7 @@ CONTAINS
q
=
q
+
rad
*
rhoss
(
nm1
+1
)
ENDDO
q
=
2
*
q
*
dxx
/
3
!+sb
WRITE
(
6
,
FMT
=
8000
)
q
/
input
%
jspins
WRITE
(
16
,
FMT
=
8000
)
q
/
input
%
jspins
!-sb
qints
(
jatom
,
jspin
)
=
q
*
atoms
%
neq
(
jatom
)
END
DO
! end-do-loop input%jspins
...
...
core/cored.F90
View file @
2981f721
...
...
@@ -71,7 +71,6 @@ CONTAINS
nm
=
atoms
%
jri
(
n
)
CALL
intgr3
(
rhoc
,
atoms
%
rmsh
(
1
,
n
),
atoms
%
dx
(
n
),
nm
,
rhos
)
sea
=
tec
(
n
,
jspin
)
+
rhos
WRITE
(
16
,
FMT
=
8030
)
n
,
jspin
,
tec
(
n
,
jspin
),
sea
WRITE
(
6
,
FMT
=
8030
)
n
,
jspin
,
tec
(
n
,
jspin
),
sea
seig
=
seig
+
atoms
%
neq
(
n
)
*
sea
ENDDO
...
...
@@ -97,7 +96,6 @@ CONTAINS
ncmsh
=
MIN
(
ncmsh
,
DIMENSION
%
msh
)
rn
=
rnot
*
(
d
**
(
ncmsh
-1
))
WRITE
(
6
,
FMT
=
8000
)
z
,
rnot
,
dxx
,
atoms
%
jri
(
jatom
)
WRITE
(
16
,
FMT
=
8000
)
z
,
rnot
,
dxx
,
atoms
%
jri
(
jatom
)
DO
j
=
1
,
atoms
%
jri
(
jatom
)
rhoss
(
j
)
=
0.
vrd
(
j
)
=
vr
(
j
,
jatom
)
...
...
@@ -144,7 +142,6 @@ CONTAINS
CALL
differ
(
fn
,
fl
,
fj
,
c
,
z
,
dxx
,
rnot
,
rn
,
d
,
ncmsh
,
vrd
,
e
,
a
,
b
,
ierr
)
stateEnergies
(
korb
)
=
e
WRITE
(
6
,
FMT
=
8010
)
fn
,
fl
,
fj
,
e
,
weight
WRITE
(
16
,
FMT
=
8010
)
fn
,
fl
,
fj
,
e
,
weight
IF
(
ierr
/
=
0
)
CALL
juDFT_error
(
"error in core-level routine"
,
calledby
=
"cored"
)
IF
(
input
%
gw
==
1
.OR.
input
%
gw
==
3
)
WRITE
(
15
)
NINT
(
fl
),
weight
,
e
,&
a
(
1
:
atoms
%
jri
(
jatom
)),
b
(
1
:
atoms
%
jri
(
jatom
))
...
...
@@ -175,7 +172,6 @@ CONTAINS
CALL
intgr3
(
rhoc
,
atoms
%
rmsh
(
1
,
jatom
),
atoms
%
dx
(
jatom
),
nm
,
rhs
)
tec
(
jatom
,
jspin
)
=
sume
-
rhs
WRITE
(
6
,
FMT
=
8030
)
jatom
,
jspin
,
tec
(
jatom
,
jspin
),
sume
WRITE
(
16
,
FMT
=
8030
)
jatom
,
jspin
,
tec
(
jatom
,
jspin
),
sume
! ---> simpson integration
rad
=
atoms
%
rmt
(
jatom
)
...
...
@@ -189,7 +185,6 @@ CONTAINS
q
=
2
*
q
*
dxx
/
3
!+sb
WRITE
(
6
,
FMT
=
8020
)
q
/
input
%
jspins
WRITE
(
16
,
FMT
=
8020
)
q
/
input
%
jspins
!-sb
qint
(
jatom
,
jspin
)
=
q
*
atoms
%
neq
(
jatom
)
attributes
=
''
...
...
core/etabinit.F90
View file @
2981f721
...
...
@@ -59,7 +59,6 @@ CONTAINS
d
=
EXP
(
atoms
%
dx
(
jatom
))
rn
=
rnot
*
(
d
**
(
ncmsh
-1
))
WRITE
(
6
,
FMT
=
8000
)
z
,
rnot
,
dxx
,
atoms
%
jri
(
jatom
)
WRITE
(
16
,
FMT
=
8000
)
z
,
rnot
,
dxx
,
atoms
%
jri
(
jatom
)
DO
j
=
1
,
atoms
%
jri
(
jatom
)
vrd
(
j
)
=
vr
(
j
,
jatom
)
ENDDO
...
...
@@ -95,7 +94,6 @@ CONTAINS
e
,
a
,
b
,
ierr
)
IF
(
ierr
/
=
0
)
CALL
juDFT_error
(
"error in core-levels"
,
calledby
=
"etabinit"
)
WRITE
(
6
,
FMT
=
8010
)
fn
,
fl
,
fj
,
e
,
weight
WRITE
(
16
,
FMT
=
8010
)
fn
,
fl
,
fj
,
e
,
weight
eig
(
korb
)
=
e
ENDDO
ic
=
0
...
...
dos/cdninf.f90
View file @
2981f721
...
...
@@ -76,7 +76,6 @@ CONTAINS
IF
(
input
%
film
)
THEN
WRITE
(
6
,
FMT
=
8000
)
(
bkpt
(
i
),
i
=
1
,
3
)
WRITE
(
16
,
FMT
=
8000
)
(
bkpt
(
i
),
i
=
1
,
3
)
8000
FORMAT
(
/
,
3x
,
'q(atom,l): k='
,
3f10.5
,
/
,
/
,
t8
,
'e'
,
t13
,
'max'
,
t18
,
&
&
'int'
,
t22
,
'vac'
,
t28
,
'spheres(s,p,d,f)'
)
IF
(
banddos
%
dos
)
THEN
...
...
@@ -89,7 +88,6 @@ CONTAINS
END
IF
ELSE
WRITE
(
6
,
FMT
=
8010
)
(
bkpt
(
i
),
i
=
1
,
3
)
WRITE
(
16
,
FMT
=
8010
)
(
bkpt
(
i
),
i
=
1
,
3
)
8010
FORMAT
(
/
,
3x
,
'q(atom,l): k='
,
3f10.5
,
/
,
/
,
t8
,
'e'
,
t13
,
'max'
,
t18
,
&
&
'int'
,
t24
,
'spheres(s,p,d,f)'
)
IF
(
banddos
%
dos
)
THEN
...
...
@@ -102,7 +100,6 @@ CONTAINS
DO
iband
=
1
,
nbands
IF
(
sliceplot
%
slice
)
THEN
WRITE
(
6
,
FMT
=
8030
)
iband
,
eig
(
iband
)
WRITE
(
16
,
FMT
=
8030
)
iband
,
eig
(
iband
)
8030
FORMAT
(
' cdnval: slice for i='
,
i4
,
' and energy'
,
1e12.4
)
END
IF
...
...
@@ -136,8 +133,6 @@ CONTAINS
IF
(
input
%
film
)
THEN
WRITE
(
6
,
FMT
=
8040
)
eig
(
iband
),
chstat
(
lqmax
),
itypqmax
,&
&
iqispc
,
iqvacpc
,
((
iqalpc
(
l
,
ityp
),
l
=
0
,
3
),
ityp
=
1
,
atoms
%
ntype
)
WRITE
(
16
,
FMT
=
8040
)
eig
(
iband
),
chstat
(
lqmax
),
itypqmax
,&
&
iqispc
,
iqvacpc
,
((
iqalpc
(
l
,
ityp
),
l
=
0
,
3
),
ityp
=
1
,
atoms
%
ntype
)
8040
FORMAT
(
f10.4
,
2x
,
a1
,
i2
,
2x
,
2i3
,
(
t26
,
6
(
4i3
,
1x
)))
IF
(
banddos
%
dos
)
THEN
IF
(
banddos
%
ndir
.NE.
0
)
THEN
...
...
@@ -170,8 +165,6 @@ CONTAINS
ELSE
WRITE
(
6
,
FMT
=
8080
)
eig
(
iband
),
chstat
(
lqmax
),
itypqmax
,&
&
iqispc
,
((
iqalpc
(
l
,
ityp
),
l
=
0
,
3
),
ityp
=
1
,
atoms
%
ntype
)
WRITE
(
16
,
FMT
=
8080
)
eig
(
iband
),
chstat
(
lqmax
),
itypqmax
,&
&
iqispc
,
((
iqalpc
(
l
,
ityp
),
l
=
0
,
3
),
ityp
=
1
,
atoms
%
ntype
)
8080
FORMAT
(
f10.4
,
2x
,
a1
,
i2
,
2x
,
i3
,
(
t26
,
6
(
4i3
,
1x
)))
IF
(
banddos
%
dos
)
THEN
IF
(
banddos
%
ndir
.NE.
0
)
THEN
...
...
eigen/vacfun.f90
View file @
2981f721
...
...
@@ -99,7 +99,6 @@ CONTAINS
phase
=
stars
%
rgphs
(
i1
,
i2
,
i3
)
ind2
=
stars
%
ig2
(
ind3
)
IF
(
ind2
.EQ.
0
)
THEN
WRITE
(
16
,
FMT
=
8000
)
ik
,
jk
WRITE
(
6
,
FMT
=
8000
)
ik
,
jk
8000
FORMAT
(
' **** error in map2 for 2-d stars'
,
2i5
)
CALL
juDFT_error
(
"error in map2 for 2-d stars"
,
calledby
=
"vacfun"
)
...
...
eigen_soc/eigenso.F90
View file @
2981f721
...
...
@@ -144,8 +144,8 @@ CONTAINS
input
,
noco
,
cell
,
oneD
,
nk
,
usdus
,
rsoc
,
nsz
,
nmat
,
eig_so
,
zso
)
CALL
timestop
(
"eigenso: alineso"
)
IF
(
mpi
%
irank
.EQ.
0
)
THEN
WRITE
(
1
6
,
FMT
=
8010
)
nk
,
nsz
WRITE
(
1
6
,
FMT
=
8020
)
(
eig_so
(
i
),
i
=
1
,
nsz
)
WRITE
(
6
,
FMT
=
8010
)
nk
,
nsz
WRITE
(
6
,
FMT
=
8020
)
(
eig_so
(
i
),
i
=
1
,
nsz
)
ENDIF
8010
FORMAT
(
1x
,
/
,
/
,
' #k='
,
i6
,
':'
,
/
,
&
' the'
,
i4
,
' SOC eigenvalues are:'
)
...
...
fermi/dosef.f
View file @
2981f721
...
...
@@ -52,7 +52,6 @@ c--- > e1<ei<e2
ENDDO
! gb s = (2./jspins)*s
s
=
sfac
*
s
WRITE
(
16
,
FMT
=
8000
)
ei
,
jsp
,
s
WRITE
(
6
,
FMT
=
8000
)
ei
,
jsp
,
s
ENDDO
...
...
fermi/dosint.f
View file @
2981f721
...
...
@@ -39,7 +39,6 @@ c
e1
=
eig
(
i
,
k1
,
jsp
)
e2
=
eig
(
i
,
k2
,
jsp
)
e3
=
eig
(
i
,
k3
,
jsp
)
c
write
(
16
,
*
)
'eig='
,
i
,
', ntria='
,
n
,
', e1,e2,e3='
,
e1
,
e2
,
e3
CALL
trisrt
(
e1
,
e2
,
e3
,
k1
,
k2
,
k3
)
IF
(
e1
.LE.
-9999.0
)
CYCLE
IF
(
ei
.LE.
e1
)
CYCLE
...
...
fermi/fergwt.f90
View file @
2981f721
...
...
@@ -93,7 +93,6 @@ CONTAINS
ENDDO
conv_loop
workf
=
-
hartree_to_ev_const
*
ef
IF
(
mpi
%
irank
==
0
)
THEN
WRITE
(
16
,
FMT
=
8010
)
ef
,
workf
,
s
WRITE
(
6
,
FMT
=
8010
)
ef
,
workf
,
s
END
IF
8010
FORMAT
(
/
,
10x
,
'fermi energy='
,
f10.5
,
' har'
,
3x
,
'work function='
,
&
...
...
@@ -138,7 +137,6 @@ CONTAINS
chmom
=
s1
-
input
%
jspins
*
s
IF
(
mpi
%
irank
==
0
)
THEN
WRITE
(
6
,
FMT
=
8050
)
seigv
-
seigv1
,
s1
,
chmom
WRITE
(
16
,
FMT
=
8050
)
seigv
-
seigv1
,
s1
,
chmom
END
IF
8050
FORMAT
(
/
,
10x
,
'sum of eigenvalues-correction='
,
f12.5
,
/
,
10x
,
&
'sum of weight ='
,
f12.5
,
/
,
10x
,
&
...
...
fermi/ferhis.f90
View file @
2981f721
...
...
@@ -140,7 +140,6 @@ CONTAINS
END
IF
IF
(
mpi
%
irank
==
0
)
THEN
WRITE
(
6
,
FMT
=
8010
)
spindg
*
(
ws
-
weight
)
WRITE
(
16
,
FMT
=
8010
)
spindg
*
(
ws
-
weight
)
END
IF
!
!---> DETERMINE OCCUPATION AT THE FERMI LEVEL
...
...
@@ -177,7 +176,6 @@ CONTAINS
IF
(
ink
>
n
)
THEN
IF
(
mpi
%
irank
==
0
)
THEN
WRITE
(
6
,
*
)
'CAUTION!!! All calculated eigenvalues '
,
'are below ef + 8kt.'
WRITE
(
16
,
*
)
'CAUTION!!! All calculated eigenvalues '
,
'are below ef + 8kt.'
END
IF
ENDIF
...
...
@@ -192,7 +190,6 @@ CONTAINS
CALL
ef_newton
(
n
,
mpi
%
irank
,
inkem
,
nocst
,
index
,
tkb
,
e
,
w_near_ef
,
ef
,
we
)
!
IF
(
mpi
%
irank
==
0
)
THEN
WRITE
(
16
,
FMT
=
8030
)
ef
,
spindg
*
weight
,
spindg
*
w_below_emin
,
spindg
*
(
w_below_emin
+
w_near_ef
)
WRITE
(
6
,
FMT
=
8030
)
ef
,
spindg
*
weight
,
spindg
*
w_below_emin
,
spindg
*
(
w_below_emin
+
w_near_ef
)
END
IF
...
...
fermi/fertri.f
View file @
2981f721
...
...
@@ -55,7 +55,6 @@
DATA
de
/
5.0e-3
/
IF
(
irank
==
0
)
THEN
WRITE
(
16
,
FMT
=
8000
)
WRITE
(
6
,
FMT
=
8000
)
END
IF
8000
FORMAT
(
/
,
/
,
10x
,
'linear triangular method'
)
...
...
@@ -96,7 +95,6 @@ c---> write results of triang
ELSE
IF
(
irank
==
0
)
THEN
WRITE
(
6
,
*
)
'reading tetrahedrons from file kpts'
WRITE
(
16
,
*
)
'reading tetrahedrons from file kpts'
END
IF
OPEN
(
41
,
file
=
'kpts'
,
FORM
=
'formatted'
,
STATUS
=
'old'
)
DO
i
=
1
,
nkpt
+1
...
...
@@ -130,11 +128,9 @@ c---> write results of triang
atr
(
i
)
=
atr
(
i
)/
as
ENDDO
IF
(
irank
==
0
)
THEN
WRITE
(
16
,
FMT
=
8010
)
ntria
,
as
WRITE
(
6
,
FMT
=
8010
)
ntria
,
as
DO
i
=
1
,
ntria
WRITE
(
6
,
FMT
=
8020
)
i
,
(
itria
(
j
,
i
),
j
=
1
,
3
),
atr
(
i
)
WRITE
(
16
,
FMT
=
8020
)
i
,
(
itria
(
j
,
i
),
j
=
1
,
3
),
atr
(
i
)
ENDDO
END
IF
8010
FORMAT
(
/
,
10x
,
'triangular decomposition of brillouin zone:'
,
/
,
...
...
@@ -143,7 +139,6 @@ c---> write results of triang
+
'no.,corners and (normalized) area of each triangle:'
,
/
)
8020
FORMAT
(
10x
,
i3
,
3x
,
3i3
,
f14.6
)
IF
(
irank
==
0
)
THEN
WRITE
(
16
,
FMT
=*
)
'ef_hist='
,
ef
WRITE
(
6
,
FMT
=*
)
'ef_hist='
,
ef
END
IF
ei
=
ef
...
...
@@ -172,7 +167,7 @@ c
IF
(
emin
.GT.
emax
)
GO TO
90
ENDIF
IF
(
ct
.NE.
zc
)
THEN
IF
(
irank
==
0
)
WRITE
(
1
6
,
FMT
=*
)
'2nd dosint'
IF
(
irank
==
0
)
WRITE
(
6
,
FMT
=*
)
'2nd dosint'
c
--->
refine
ef
to
a
value
of
5
mry
*
(
2
**
-20
)
iterate
:
DO
i
=
1
,
40
ei
=
0.5
*
(
emin
+
emax
)
...
...
@@ -196,7 +191,6 @@ c
dez
=
zc
-
ct
workf
=
-13.6058
*
2
*
ef
IF
(
irank
==
0
)
THEN
WRITE
(
16
,
FMT
=
8030
)
ef
,
workf
,
del
,
dez
WRITE
(
6
,
FMT
=
8030
)
ef
,
workf
,
del
,
dez
END
IF
8030
FORMAT
(
/
,
10x
,
'fermi energy='
,
f10.5
,
' har'
,
/
,
10x
,
'work function='
...
...
@@ -245,7 +239,6 @@ c
seigv
=
sfac
*
seigv
chmom
=
s1
-
jspins
*
s
IF
(
irank
==
0
)
THEN
WRITE
(
16
,
FMT
=
8040
)
seigv
,
s1
,
chmom
WRITE
(
6
,
FMT
=
8040
)
seigv
,
s1
,
chmom
END
IF
8040
FORMAT
(
/
,
10x
,
'sum of valence eigenvalues='
,
f20.6
,
5x
,
...
...
@@ -253,7 +246,6 @@ c
RETURN
c
230
IF
(
irank
==
0
)
THEN
WRITE
(
16
,
FMT
=
8050
)
ei
,
ef
,
emin
,
emax
,
ct
,
zc
WRITE
(
6
,
FMT
=
8050
)
ei
,
ef
,
emin
,
emax
,
ct
,
zc
END
IF
8050
FORMAT
(
/
,
/
,
10x
,
'error fertri: initial guess of ef off by 25 mry'
,
...
...
force/force_a3.f90
View file @
2981f721
...
...
@@ -44,7 +44,6 @@ CONTAINS
grd1
(
3
,
1
)
=
czero
!
WRITE
(
6
,
*
)
WRITE
(
16
,
*
)
spin
:
DO
jsp
=
1
,
input
%
jspins
na
=
1
DO
n
=
1
,
atoms
%
ntype
...
...
@@ -78,8 +77,6 @@ CONTAINS
!+Gu
a3_2
=
vr
(
atoms
%
jri
(
n
),
lh
,
n
,
jsp
)/(
input
%
jspins
*
atoms
%
rmt
(
n
))
!-Gu
! WRITE (16,FMT=8000) a3_1,a3_2,zatom(n),rmt(n)
! 8000 FORMAT (' a3_1,a3_2,zatom(n),rmt(n)',4e12.4)
DO
i
=
1
,
3
forc_a3
(
i
)
=
forc_a3
(
i
)
+
(
a3_1
+
a3_2
)
*
gv
(
i
)
*
atoms
%
zatom
(
n
)
END
DO
...
...
@@ -91,9 +88,7 @@ CONTAINS
!
! write result
WRITE
(
6
,
FMT
=
8010
)
n
WRITE
(
16
,
FMT
=
8010
)
n
WRITE
(
6
,
FMT
=
8020
)
(
forc_a3
(
i
),
i
=
1
,
3
)
WRITE
(
16
,
FMT
=
8020
)
(
forc_a3
(
i
),
i
=
1
,
3
)
8010
FORMAT
(
' FORCES: EQUATION A3 FOR ATOM TYPE'
,
i4
)
8020
FORMAT
(
' FX_A3='
,
2f10.6
,
' FY_A3='
,
2f10.6
,
' FZ_A3='
,
2f10.6
)
...
...
force/force_a4.f90
View file @
2981f721
...
...
@@ -62,7 +62,6 @@ CONTAINS
END
DO
!
CALL
intgr0
(
rhoc
(:,
n
,
jsp
),
atoms
%
rmsh
(
1
,
n
),
atoms
%
dx
(
n
),
atoms
%
jri
(
n
),
qcore
)
! write(16,1616) qcore
8000
FORMAT
(
' FORCE_A4: core charge='
,
1p
,
e16.8
)
!
!
...
...
@@ -135,9 +134,7 @@ CONTAINS
! write result
!
WRITE
(
6
,
FMT
=
8010
)
n
WRITE
(
16
,
FMT
=
8010
)
n
WRITE
(
6
,
FMT
=
8020
)
(
forc_a4
(
i
),
i
=
1
,
3
)
WRITE
(
16
,
FMT
=
8020
)
(
forc_a4
(
i
),
i
=
1
,
3
)
8010
FORMAT
(
' FORCES: EQUATION A4 FOR ATOM TYPE'
,
i4
)
8020
FORMAT
(
' FX_A4='
,
2f10.6
,
' FY_A4='
,
2f10.6
,
' FZ_A4='
,
2f10.6
)
! type loop ends
...
...
force/force_a4_add.f90
View file @
2981f721
...
...
@@ -169,26 +169,10 @@ CONTAINS
! write to out-file
WRITE
(
6
,
FMT
=
8010
)
n
WRITE
(
16
,
FMT
=
8010
)
n
WRITE
(
6
,
FMT
=
8020
)
((
force_a4_is
(
dir
,
n
,
jsp
)),
dir
=
1
,
3
)
! 8020
WRITE
(
16
,
FMT
=
8020
)
((
force_a4_is
(
dir
,
n
,
jsp
)),
dir
=
1
,
3
)
! 8020
! WRITE (6,FMT=8020) (real(force_a4_is(dir,n,jsp)),dir=1,3)
! WRITE (16,FMT=8020) (real(force_a4_is(dir,n,jsp)),dir=1,3)
WRITE
(
6
,
FMT
=
8015
)
n
WRITE
(
16
,
FMT
=
8015
)
n
WRITE
(
6
,
FMT
=
8020
)
((
force_a4_mt
(
dir
,
n
,
jsp
)),
dir
=
1
,
3
)
! 8020
WRITE
(
16
,
FMT
=
8020
)
((
force_a4_mt
(
dir
,
n
,
jsp
)),
dir
=
1
,
3
)
! 8020
! WRITE (6,FMT=8020) (real(force_a4_mt(dir,n,jsp)),dir=1,3)
! WRITE (16,FMT=8020) (real(force_a4_mt(dir,n,jsp)),dir=1,3)
! IF (film.AND..not.odi%d1) THEN
! WRITE (6,FMT=8025) n
! WRITE (16,FMT=8025) n
! WRITE (6,FMT=8070) ((force_a4_2d(dir,n,jsp)),dir=1,3)
! WRITE (16,FMT=8070) ((force_a4_2d(dir,n,jsp)),dir=1,3)
! ! WRITE (6,FMT=8070) (real(force_a4_2d(dir,n,jsp)),dir=1,3)
! ! WRITE (16,FMT=8070) (real(force_a4_2d(dir,n,jsp)),dir=1,3)
! END IF
8010
FORMAT
(
' FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE'
,
i4
)
FORMAT
(
' FORCES: IS ADDITION TO EQUATION A4 FOR ATOM TYPE'
,
i4
)
8015
FORMAT
(
' FORCES: MT ADDITION TO EQUATION A4 FOR ATOM TYPE'
,
i4
)
! 8025 FORMAT (' FORCES: VACUUM ADD. TO EQUATION A4 FOR ATOM TYPE',i4)
! 8020 FORMAT (' FX_A4=',2f19.15,' FY_A4=',2f19.15,' FZ_A4=',2f19.15)
...
...
force/force_a8.F90
View file @
2981f721
...
...
@@ -54,7 +54,6 @@ CONTAINS
CALL
timestart
(
"force_a8"
)
WRITE
(
6
,
*
)
WRITE
(
16
,
*
)
na
=
1
DO
n
=
1
,
atoms
%
ntype
...
...
@@ -73,7 +72,6 @@ CONTAINS
! components of the density have been multiplied by r**2
! (see for example subr. checkdop which constructs true MT-density at Rmt)
! factor sqrt(4pi) comes from Y_00 * \int d\Omega = 1/sqrt(4pi) * 4pi
! write(16,1616) qval*sfp
8000
FORMAT
(
' FORCE_A8: valence charge='
,
1p
,
e16.8
)
! PART I of FORCE_A8
...
...
@@ -240,9 +238,7 @@ CONTAINS
! write result
!
WRITE
(
6
,
FMT
=
8010
)
n
WRITE
(
16
,
FMT
=
8010
)
n
WRITE
(
6
,
FMT
=
8020
)
(
forc_a8
(
i
),
i
=
1
,
3
)
WRITE
(
16
,
FMT
=
8020
)
(
forc_a8
(
i
),
i
=
1
,
3
)
8010
FORMAT
(
' FORCES: EQUATION A8 FOR ATOM TYPE'
,
i4
)
8020
FORMAT
(
' FX_A8='
,
2f10.6
,
' FY_A8='
,
2f10.6
,
' FZ_A8='
,
2f10.6
)
...
...
@@ -256,51 +252,39 @@ CONTAINS
IF
(
.NOT.
input
%
l_useapw
)
THEN
WRITE
(
6
,
*
)
WRITE
(
16
,
*
)
DO
n
=
1
,
atoms
%
ntype
IF
(
atoms
%
l_geo
(
n
))
THEN
WRITE
(
6
,
FMT
=
8030
)
n
WRITE
(
16
,
FMT
=
8030
)
n
WRITE
(
6
,
FMT
=
8040
)
(
force
%
f_a12
(
i
,
n
),
i
=
1
,
3
)
WRITE
(
16
,
FMT
=
8040
)
(
force
%
f_a12
(
i
,
n
),
i
=
1
,
3
)
ENDIF
8030
FORMAT
(
' FORCES: EQUATION A12 FOR ATOM TYPE'
,
i4
)
8040
FORMAT
(
' FX_A12='
,
2f10.6
,
' FY_A12='
,
2f10.6
,
' FZ_A12='
,
2f10.6
)
ENDDO
ELSE
WRITE
(
6
,
*
)
WRITE
(
16
,
*
)
DO
n
=
1
,
atoms
%
ntype
IF
(
atoms
%
l_geo
(
n
))
THEN
WRITE
(
6
,
FMT
=
8070
)
n
WRITE
(
16
,
FMT
=
8070
)
n
WRITE
(
6
,
FMT
=
8080
)
(
force
%
f_b4
(
i
,
n
),
i
=
1
,
3
)
WRITE
(
16
,
FMT
=
8080
)
(
force
%
f_b4
(
i
,
n
),
i
=
1
,
3
)
ENDIF
8070
FORMAT
(
' FORCES: EQUATION B4 FOR ATOM TYPE'
,
i4
)
8080
FORMAT
(
' FX_B4='
,
2f10.6
,
' FY_B4='
,
2f10.6
,
' FZ_B4='
,
2f10.6
)
ENDDO
WRITE
(
6
,
*
)
WRITE
(
16
,
*
)
DO
n
=
1
,
atoms
%
ntype
IF
(
atoms
%
l_geo
(
n
))
THEN
WRITE
(
6
,
FMT
=
8090
)
n
WRITE
(
16
,
FMT
=
8090
)
n
WRITE
(
6
,
FMT
=
8100
)
(
force
%
f_b8
(
i
,
n
),
i
=
1
,
3
)
WRITE
(
16
,
FMT
=
8100
)
(
force
%
f_b8
(
i
,
n
),
i
=
1
,
3
)
ENDIF
8090
FORMAT
(
' FORCES: EQUATION B8 FOR ATOM TYPE'
,
i4
)
8100
FORMAT
(
' FX_B8='
,
2f10.6
,
' FY_B8='
,
2f10.6
,
' FZ_B8='
,
2f10.6
)
ENDDO
ENDIF
WRITE
(
6
,
*
)
WRITE
(
16
,
*
)
DO
n
=
1
,
atoms
%
ntype
IF
(
atoms
%
l_geo
(
n
))
THEN
WRITE
(
6
,
FMT
=
8050
)
n
WRITE
(
16
,
FMT
=
8050
)
n
WRITE
(
6
,
FMT
=
8060
)
(
force
%
f_a21
(
i
,
n
),
i
=
1
,
3
)
WRITE
(
16
,
FMT
=
8060
)
(
force
%
f_a21
(
i
,
n
),
i
=
1
,
3
)