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Wolf final #28

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Wolf final #28

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GregorySchwing
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GregorySchwing added 30 commits September 22, 2021 13:47
first push
a60fc40
merged wolf and targetswap changes to config setup
dda48c9
fix SwapCorrection continue term by adding an abs, also differentiate…
74686ed 
… Vlugt and Cassandra. ConfigSetup was treating them the same.
add metamake and config setup
623f20e
pass wolf boolean to GPU kernels
44e4de1
Push
d177da9
Energy and FFParticle on GPU done.
a94da95
Pass to all the diff functions in En
7c8505f
fix tab. Need to make sure InRCut checks the RCutCoul on GPU, also ex…
aad9e84 
…plore whether RCut or RCutCoul should be used for Shift Coul
Modified kernels to return value. We already were passing rCutCoul box.
ee5378e
make vertical the method sigs and moving to consistent and clear var …
2ff6fed 
…names.
En builds
15f264a
EN builds
febc42e
Pass parameters to CalcCoulForce
648ddf9
PArticle
ef5bbe2
Shift
73550e9
Middle methods
34f1d5a
All potentials now support wolf for force and energy on the GPU
e1623b5
Removed openMP from Wolf CPU
7a51e81
Add alot of err chk
16b63ab
found the bug
668a846
fix the potentials in GPU
bdd1f97
Fixed WolfFactor2
b4f97d8
Self term was 2 times to large.
0b27ecf
Add Cassandra's QQfact. Left old one in comment
1142dd4
increased precision.
3c33bef
Changed variable we add DSF term in Correction methods. Initial energ…
099e07d 
…y calculation is now 0.06% different from Cassandra.
If wolf is true and electrostatic false, set electrostatic true
45f13dc
first push
0bafeec
merged wolf and targetswap changes to config setup
e17b89f
@GregorySchwing
cal now uses ewald
5cc6f3e
@GregorySchwing
free wolf vars
c7c4ef0
@GregorySchwing
only use TotalElec for calibrating wolf
d73bc37
@GregorySchwing
finished commenting out the override rcut for vlugt. should make cali…
e5da9d4 
…bration equal reality
@GregorySchwing
dont calibrate hybrd
e601d2f
@GregorySchwing
dont calibrate hybrd
0071df1
@GregorySchwing
Revert "finished commenting out the override rcut for vlugt. should m…
bc5111a 
…ake calibration equal reality"

This reverts commit e5da9d4.
@GregorySchwing
fix clock
30a7c46
@GregorySchwing
fix gemc_nvt
eea8780
@GregorySchwing
fix swap self method
21de13a
@GregorySchwing
pass arch
b58bada
@GregorySchwing
fixed correction term. Vlugt/Cassandra was correct. Gross was incorrect
fdf08f1
@GregorySchwing
pass entire rcc ptr :(
fb8d90b
@GregorySchwing
same fix for force
b580bbc
@GregorySchwing
fix get index method
71d9485
@GregorySchwing
final bug fix for calibrating gemc
c762eb0
@GregorySchwing
fix correction term
8c1e73a
@GregorySchwing
Fix maxs bug locally
ef1ce4a
@GregorySchwing
builds
3651ff8
@GregorySchwing
F
14dced0
@GregorySchwing
fixed self temr
e6329c0
@GregorySchwing
ast fix..
8899940
@GregorySchwing
fix correction term, but shouldnt explain error..
57c7cf2
@GregorySchwing
fixed swap corr. still need to pass dest or source box though..
54ffb21
@GregorySchwing
fixed gemc wolf
01cdda4
@GregorySchwing
dont add wf1 to hybrid without scaling
9588cac
@GregorySchwing
changed hybrid wolf to be the fixed waibel2018 implementation
ca014ab
@GregorySchwing
cast to int in method sig
8a3c161
@GregorySchwing
update headers
89705df
@GregorySchwing
iniitialize wolfCal boolean in ff
23dc582
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@GregorySchwing