handle not previously flagged false positives
This commit is contained in:
@ -64,7 +64,7 @@ performed using a line search algorithm. The line search typically
|
|||||||
evaluates forces and energies several times to set new coordinates.
|
evaluates forces and energies several times to set new coordinates.
|
||||||
Currently, a backtracking algorithm is used which may not be optimal
|
Currently, a backtracking algorithm is used which may not be optimal
|
||||||
in terms of the number of force evaluations performed, but appears to
|
in terms of the number of force evaluations performed, but appears to
|
||||||
be more robust than previous line searches we've tried. The
|
be more robust than previous line searches we have tried. The
|
||||||
backtracking method is described in Nocedal and Wright's Numerical
|
backtracking method is described in Nocedal and Wright's Numerical
|
||||||
Optimization (Procedure 3.1 on p 41).
|
Optimization (Procedure 3.1 on p 41).
|
||||||
|
|
||||||
|
|||||||
@ -262,6 +262,7 @@ Boltzman
|
|||||||
BondAngle
|
BondAngle
|
||||||
BondBond
|
BondBond
|
||||||
bondchk
|
bondchk
|
||||||
|
BondingIDs
|
||||||
bondmax
|
bondmax
|
||||||
bondtype
|
bondtype
|
||||||
Bonet
|
Bonet
|
||||||
@ -366,7 +367,8 @@ chemistries
|
|||||||
Chemnitz
|
Chemnitz
|
||||||
Cheng
|
Cheng
|
||||||
Chenoweth
|
Chenoweth
|
||||||
chiral
|
ChiralIDs
|
||||||
|
chiralIDs
|
||||||
chirality
|
chirality
|
||||||
Cho
|
Cho
|
||||||
chris
|
chris
|
||||||
@ -433,6 +435,7 @@ cond
|
|||||||
conda
|
conda
|
||||||
Conda
|
Conda
|
||||||
Condens
|
Condens
|
||||||
|
Connor
|
||||||
conf
|
conf
|
||||||
config
|
config
|
||||||
configfile
|
configfile
|
||||||
@ -564,6 +567,7 @@ defn
|
|||||||
deformable
|
deformable
|
||||||
del
|
del
|
||||||
delaystep
|
delaystep
|
||||||
|
DeleteIDs
|
||||||
deleteIDs
|
deleteIDs
|
||||||
Dellago
|
Dellago
|
||||||
delocalization
|
delocalization
|
||||||
@ -713,6 +717,7 @@ Ec
|
|||||||
ecoul
|
ecoul
|
||||||
ecp
|
ecp
|
||||||
Ecut
|
Ecut
|
||||||
|
EdgeIDs
|
||||||
edgeIDs
|
edgeIDs
|
||||||
edihed
|
edihed
|
||||||
edim
|
edim
|
||||||
@ -1050,6 +1055,7 @@ gpu
|
|||||||
gpuID
|
gpuID
|
||||||
gpus
|
gpus
|
||||||
gradV
|
gradV
|
||||||
|
GradVidottan
|
||||||
graining
|
graining
|
||||||
Graining
|
Graining
|
||||||
Grama
|
Grama
|
||||||
@ -1157,6 +1163,7 @@ Houlle
|
|||||||
howto
|
howto
|
||||||
Howto
|
Howto
|
||||||
Hoyt
|
Hoyt
|
||||||
|
Hs
|
||||||
hstyle
|
hstyle
|
||||||
html
|
html
|
||||||
hTST
|
hTST
|
||||||
@ -1388,6 +1395,7 @@ KDevelop
|
|||||||
ke
|
ke
|
||||||
KE
|
KE
|
||||||
Keblinski
|
Keblinski
|
||||||
|
Keefe
|
||||||
keflag
|
keflag
|
||||||
Keir
|
Keir
|
||||||
Kelchner
|
Kelchner
|
||||||
@ -1410,6 +1418,7 @@ Klapp
|
|||||||
Kloss
|
Kloss
|
||||||
kmax
|
kmax
|
||||||
Kmax
|
Kmax
|
||||||
|
KMP
|
||||||
Knizhnik
|
Knizhnik
|
||||||
knl
|
knl
|
||||||
Kofke
|
Kofke
|
||||||
@ -1578,6 +1587,7 @@ lmpqst
|
|||||||
lmpsdata
|
lmpsdata
|
||||||
Lmpsdata
|
Lmpsdata
|
||||||
lmptype
|
lmptype
|
||||||
|
LMT
|
||||||
ln
|
ln
|
||||||
localTemp
|
localTemp
|
||||||
localvectors
|
localvectors
|
||||||
@ -2658,6 +2668,8 @@ Shi
|
|||||||
Shiga
|
Shiga
|
||||||
Shinoda
|
Shinoda
|
||||||
shlib
|
shlib
|
||||||
|
SHM
|
||||||
|
shm
|
||||||
shockvel
|
shockvel
|
||||||
si
|
si
|
||||||
SiC
|
SiC
|
||||||
|
|||||||
Reference in New Issue
Block a user