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changed key name in structure ini file
2008-05-27
rieger
c
h
anged key name in
structure in
i
f
i
le
commit
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commitdiff
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tree
2008-05-27
r
i
eger
added better error handlin
g
and test
i
n
g
if it's
a new
.
.
.
commit
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commitdiff
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tree
2008-05-27
rieger
ad
d
ed r
e
ad
i
n
g dft energy
commit
|
commitdiff
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tree
2008-05-27
r
i
eger
added usa
g
e of StructureParser t
o
cluster_exp
a
nsi
o
n
.
c
pp
commit
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commitdiff
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tree
2008-05-27
rieger
added
Struc
t
ure
P
a
r
s
er to get Structu
r
e energetics from
.
.
.
commit
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commitdiff
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tree
2008-05-27
r
ieger
implemen
t
a
t
i
on of
getEnergy()
commit
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commitdiff
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tree
2008-05-27
rieger
d
eleted
Symmet
r
y
Parser
.
Pars
i
ng is done
i
n
LatticeParser
.
.
.
commit
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commitdiff
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tree
2008-05-23
rieger
com
m
e
nt editing in s
t
ructure
.
h
commit
|
commitdiff
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tree
2008-05-23
r
i
eger
added ve
c
tor for on-site-energies to
structure
.
h
commit
|
commitdiff
|
tree
2008-05-23
rieger
add
e
d
Energetics
secti
o
n to strut
u
re
.
ini file
commit
|
commitdiff
|
tree
2008-05-23
r
i
eger
outlined getEnergy() implem
e
ntation as comment
commit
|
commitdiff
|
tree
2008-05-23
ri
e
g
e
r
i
mplementati
o
n of getE
n
ergy()
commit
|
commitdiff
|
tree
2008-05-23
rieger
added Structure
.
cpp
commit
|
commitdiff
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tree
2008-05-23
rieger
added d
e
cla
r
ation of func
t
ion getEnergy()
commit
|
commitdiff
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tree
2008-05-23
rieger
removed getEnergy() function
.
.
.
it'
s
a feature of struct
u
r
e
.
.
.
commit
|
commitdiff
|
tree
2008-05-22
rieger
compiling a
t
t
e
mpt
commit
|
commitdiff
|
tree
2008-05-22
r
i
eger
added usage example f
o
r new c
l
ass Structures
.
h
commit
|
commitdiff
|
tree
2008-05-22
ri
e
ger
added contructor for structure
o
bject
commit
|
commitdiff
|
tree
2008-05-22
rie
g
er
adde
d
Struct
u
re
.
h f
i
le for St
r
ucture data structure
commit
|
commitdiff
|
tree
2008-05-21
rieger
implemented a fr
i
st
t
ry to include symmetry into int
e
raction
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
r
ieg
e
r
a
d
de
d
symmetry p
a
r
s
ing section t
o
L
atticeP
a
rser
.
cpp
commit
|
commitdiff
|
tree
2008-05-21
rieger
added "S
y
mmetryOperatio
n
s symmetry" to L
a
t
t
ice
.
h,
latt
i
ce
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
rieger
deleted
Symmet
r
yPar
s
er including in cl
u
ster_expansi
o
n
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
ri
e
ger
chang
e
d symmetry sec
t
ion na
m
e to [Symm
e
try]
.
.
.
exte
n
ding
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
rieger
tried Sym
m
et
r
y
.
h
implementation
similar to
I
nteractions
.
h
commit
|
commitdiff
|
tree
2008-05-21
rieg
e
r
changed in
t
era
c
tion
vect
o
r normalization to
c
el
l
size
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
rieger
chan
g
ed valu
e
ch
e
c
k
i
n
g f
o
r i
n
t
eraction parameters
.
commit
|
commitdiff
|
tree
2008-05-21
rieger
changed usag
e
of SizeX, Si
z
eY
a
s unit cell
descriptors
.
.
.
commit
|
commitdiff
|
tree
2008-05-21
rieger
Merge
c
ommit 'orig
i
n/dev_work_dani'
i
nto d
e
v_work
commit
|
commitdiff
|
tree
2008-05-21
rieger
start of adding
s
ymmetry par
s
in
g
to L
a
tticePars
e
r
.
cpp
commit
|
commitdiff
|
tree
2008-05-16
rieger
switc
h
ed executable
flag in cluste
r
_
expansio
n
.
c
pp
commit
|
commitdiff
|
tree
2008-05-16
rieger
implementation of f
u
nction checkInteractio
n
s
commit
|
commitdiff
|
tree
2008-05-14
r
i
eger
moved ch
e
ckIntera
c
tio
n
s from Intera
c
tionsPa
r
se
r
to
.
.
.
commit
|
commitdiff
|
tree
2008-05-13
rieger
a
d
ded check
_
interat
i
ons routi
n
e t
o
I
nteract
i
onsParser
.
cpp
commit
|
commitdiff
|
tree
2008-05-13
riege
r
no ch
a
nges
commit
|
commitdiff
|
tree
2008-05-09
rieger
a
d
ded fil
e
s of e
x
perimental symmetry imple
m
entation
commit
|
commitdiff
|
tree
2008-05-09
rieger
added some tryout to
implement s
y
m
m
etry
commit
|
commitdiff
|
tree
2008-05-07
rieger
f
i
x
ed some syntax
commit
|
commitdiff
|
tree
2008-05-07
riege
r
edited output routine
for direct
i
ons
commit
|
commitdiff
|
tree
2008-05-07
rie
g
er
chan
g
ed int
e
raction
s
in
i
, t
o
check for proper t
r
eat
m
ent
.
.
.
commit
|
commitdiff
|
tree
2008-05-07
rieger
added some variable output for
d
ebuggi
n
g
commit
|
commitdiff
|
tree
2008-05-07
rie
g
er
pu
t
i
n
crem
e
ntin
g
and
r
ese
t
ting
of resiz
e
_factor an
d
.
.
.
commit
|
commitdiff
|
tree
2008-05-07
r
ie
g
er
added strdup duplicatio
n
of k->pItem,
usin
g
this a
s
.
.
.
commit
|
commitdiff
|
tree
2008-05-06
rieger
seve
r
al a
t
tempts to get pointers and dereferencing
.
.
.
commit
|
commitdiff
|
tree
2008-05-06
rieger
no compilat
i
on
e
rro
r
s for thi
s
version
commit
|
commitdiff
|
tree
2008-05-06
rieg
e
r
next try
usin
g
istrin
g
stream object
commit
|
commitdiff
|
tree
2008-05-06
r
i
e
g
er
everal attemp
t
s
to get typ matching r
i
ght with
a
ll
.
.
.
commit
|
commitdiff
|
tree
2008-05-05
rieg
e
r
deleted
"" in inter
a
ct
i
ons name
commit
|
commitdiff
|
tree
2008-04-30
rie
g
er
added
control output of variable total_interactio
n
s
.
.
.
commit
|
commitdiff
|
tree
2008-04-30
rieg
e
r
changed symmetrie
enco
d
ing in s
t
ructur
e
.
in
i
commit
|
commitdiff
|
tree
2008-04-30
riege
r
edited read
_
ini_interactions,
a
dded some contro
l
o
utpu
t
commit
|
commitdiff
|
tree
2008-04-29
rieger
s
ome test
s
f
o
r correct na
m
e assignment - not suc
c
e
s
sful
.
.
.
commit
|
commitdiff
|
tree
2008-04-29
rieger
r
e
ading
routine f
o
r interactio
n
s
.
in
i
commit
|
commitdiff
|
tree
2008-04-29
rieger
added enums for interactions pa
r
a
meters to
i
nte
r
actions
.
.
.
commit
|
commitdiff
|
tree
2008-04-24
rie
g
er
added interact
i
ons
.
ini file to be tr
a
cked as
well
commit
|
commitdiff
|
tree
2008-04-24
r
i
eg
e
r
try to
i
mplement proper data struc
t
u
re for interaction
s
.
.
.
commit
|
commitdiff
|
tree
2008-04-21
r
i
eger
a
dded
e
xplanations in
.
ini fil
e
commit
|
commitdiff
|
tree
2008-04-18
rieger
added includes for prop
e
r compiling under
l
inux
commit
|
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|
tree