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fleur
fleur
Commits
b1509ec4
Commit
b1509ec4
authored
Jul 01, 2016
by
Daniel Wortmann
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Added some initialization of tau0's in geo
parent
b8a80ae4
Changes
1
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1 changed file
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17 additions
and
29 deletions
+17
-29
force/geo.f90
force/geo.f90
+17
-29
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force/geo.f90
View file @
b1509ec4
...
...
@@ -103,31 +103,24 @@ CONTAINS
input
=
input_in
atoms_new
=
atoms
! na = 1
! DO i = 1,atoms_new%ntype
! IF (input%film) atoms_new%taual(3,na) = atoms_new%taual(3,na)/cell%amat(3,3)
! DO j = 1,3
! tau0_i(j,i) = atoms_new%taual(j,na)
! END DO
! tau0(:,i)=MATMUL(cell%amat,tau0_i(:,i))
!! CALL cotra0(tau0_i(1,i),tau0(1,i),cell%amat)
! na = na + atoms_new%neq(i)
! END DO
na
=
1
DO
i
=
1
,
atoms_new
%
ntype
IF
(
input
%
film
)
atoms_new
%
taual
(
3
,
na
)
=
atoms_new
%
taual
(
3
,
na
)/
cell
%
amat
(
3
,
3
)
tau0_i
(:,
i
)
=
atoms_new
%
taual
(:,
na
)
tau0
(:,
i
)
=
MATMUL
(
cell
%
amat
,
tau0_i
(:,
i
))
na
=
na
+
atoms_new
%
neq
(
i
)
END
DO
CALL
bfgs0
(&
&
atoms
%
ntype
,&
&
istep0
,
xold
,
y
,
h
)
CALL
bfgs0
(
atoms
%
ntype
,
istep0
,
xold
,
y
,
h
)
DO
itype
=
1
,
atoms
%
ntype
IF
(
atoms
%
l_geo
(
itype
))
THEN
WRITE
(
6
,
'(6f10.5)'
)
(
tau0
(
j
,
itype
),
j
=
1
,
3
),&
&
(
forcetot
(
i
,
itype
),
i
=
1
,
3
)
WRITE
(
6
,
'(6f10.5)'
)
(
tau0
(
j
,
itype
),
j
=
1
,
3
),
(
forcetot
(
i
,
itype
),
i
=
1
,
3
)
DO
i
=
1
,
3
forcetot
(
i
,
itype
)
=
forcetot
(
i
,
itype
)
*
REAL
(
atoms
%
relax
(
i
,
itype
))
ENDDO
WRITE
(
6
,
'(6f10.5,a,3i2)'
)
(
tau0
(
j
,
itype
),
j
=
1
,
3
),&
&
(
forcetot
(
i
,
itype
),
i
=
1
,
3
),
' atoms%relax: '
,&
&
(
atoms
%
relax
(
i
,
itype
),
i
=
1
,
3
)
&
(
forcetot
(
i
,
itype
),
i
=
1
,
3
),
' atoms%relax: '
,
(
atoms
%
relax
(
i
,
itype
),
i
=
1
,
3
)
ELSE
DO
i
=
1
,
3
forcetot
(
i
,
itype
)
=
0.0
...
...
@@ -136,11 +129,9 @@ CONTAINS
ENDDO
istep
=
1
CALL
bfgs
(&
&
atoms
%
ntype
,
istep
,
istep0
,
forcetot
,&
CALL
bfgs
(
atoms
%
ntype
,
istep
,
istep0
,
forcetot
,&
&
zat
,
input
%
xa
,
input
%
thetad
,
input
%
epsdisp
,
input
%
epsforce
,
tote
,&
&
xold
,
y
,
h
,
tau0
,&
&
lconv
)
&
xold
,
y
,
h
,
tau0
,
lconv
)
IF
(
lconv
)
THEN
WRITE
(
6
,
'(a)'
)
"Des woars!"
CALL
juDFT_end
(
" GEO Des woars "
,
1
)
! The 1 is temporarily. Should be mpi%irank.
...
...
@@ -156,16 +147,13 @@ CONTAINS
atoms_new
%
taual
(
i
,
na
)
=
0.0
DO
j
=
1
,
3
IF
(
.NOT.
oneD
%
odi
%
d1
)
THEN
atoms_new
%
taual
(
i
,
na
)
=
atoms_new
%
taual
(
i
,
na
)
+
&
&
sym
%
mrot
(
i
,
j
,
jop
)
*
tau0_i
(
j
,
itype
)
atoms_new
%
taual
(
i
,
na
)
=
atoms_new
%
taual
(
i
,
na
)
+
sym
%
mrot
(
i
,
j
,
jop
)
*
tau0_i
(
j
,
itype
)
ELSE
atoms_new
%
taual
(
i
,
na
)
=
atoms_new
%
taual
(
i
,
na
)
+
&
&
oneD
%
ods
%
mrot
(
i
,
j
,
jop
)
*
tau0_i
(
j
,
itype
)
atoms_new
%
taual
(
i
,
na
)
=
atoms_new
%
taual
(
i
,
na
)
+
oneD
%
ods
%
mrot
(
i
,
j
,
jop
)
*
tau0_i
(
j
,
itype
)
END
IF
ENDDO
IF
(
oneD
%
odi
%
d1
)
THEN
atoms_new
%
taual
(
i
,
na
)
=
atoms_new
%
taual
(
i
,
na
)
+
&
&
oneD
%
ods
%
tau
(
i
,
jop
)/
cell
%
amat
(
3
,
3
)
atoms_new
%
taual
(
i
,
na
)
=
atoms_new
%
taual
(
i
,
na
)
+
oneD
%
ods
%
tau
(
i
,
jop
)/
cell
%
amat
(
3
,
3
)
ELSE
atoms_new
%
taual
(
i
,
na
)
=
atoms_new
%
taual
(
i
,
na
)
+
sym
%
tau
(
i
,
jop
)
END
IF
...
...
@@ -193,11 +181,11 @@ CONTAINS
input_temp
%
l_f
=
input
%
l_f
div
(:)
=
MIN
(
kpts_temp
%
nmop
(:),
1
)
CALL
w_inpXML
(&
&
atoms_new
,
obsolete_temp
,
vacuum_temp
,
input_temp
,
stars_temp
,
sliceplot_temp
,&
atoms_new
,
obsolete_temp
,
vacuum_temp
,
input_temp
,
stars_temp
,
sliceplot_temp
,&
banddos_temp
,
cell_temp
,
sym_temp
,
xcpot_temp
,
noco_temp
,
jij_temp
,
oneD_temp
,
hybrid_temp
,&
kpts_temp
,
kpts_temp
%
nmop
,
kpts_temp
%
l_gamma
,
noel_temp
,
namex_temp
,
relcor_temp
,
a1_temp
,
a2_temp
,
a3_temp
,&
scale_temp
,
dtild_temp
,
input_temp
%
comment
,
xmlElectronStates
,
xmlPrintCoreStates
,
xmlCoreOccs
,&
&
atomTypeSpecies
,
speciesRepAtomType
,
.FALSE.
,
filename
,
numSpecies
,
enpara_temp
)
atomTypeSpecies
,
speciesRepAtomType
,
.FALSE.
,
filename
,
numSpecies
,
enpara_temp
)
DEALLOCATE
(
noel_temp
,
atomTypeSpecies
,
speciesRepAtomType
)
DEALLOCATE
(
xmlElectronStates
,
xmlPrintCoreStates
,
xmlCoreOccs
)
END
IF
...
...
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