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Quantum-Dynamics-Hub
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libra-code
https://quantum-dynamics-hub.github.io/libra/index.html
GNU General Public License v3.0
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Distinguish XF propagation at t and t+dt
#189
DaehoHan
closed
1 year ago
0
Exponential propagation of XF terms; organization of codes
#188
DaehoHan
closed
1 year ago
0
Exponential propagation of XF terms; organization of codes
#187
DaehoHan
closed
1 year ago
0
Fixed reading of TDDFT data in CP2K v23
#186
MohammadShakiba
closed
1 year ago
0
Implementation of the SHXF method
#185
DaehoHan
closed
1 year ago
0
updates for MASH sampling
#184
jkelly1397
closed
1 year ago
0
sharing MASH initialization update
#183
jkelly1397
closed
1 year ago
0
Introduce LF ending for some popular file types
#182
foxtran
closed
1 week ago
2
Unrestricted regime for step3 (CP2K)
#181
tapacikk
closed
1 year ago
1
libra_py.tsh is deprecated but still imported in step3.py
#180
Wholinator
opened
1 year ago
0
Added new analysis tools for CP2K
#179
MohammadShakiba
closed
1 year ago
0
Fixed import packages error
#178
MohammadShakiba
closed
1 year ago
0
Update readme, conda install, wrong channel
#177
Wholinator
closed
1 year ago
1
Changes:
#175
Sautun
closed
1 year ago
0
Use cmake-build-extention
#174
twhitehead
opened
1 year ago
4
Temporary fix for update_Hamiltonian_p function
#171
MohammadShakiba
closed
2 years ago
0
Bug fixes for time-overlap calculations of unrestricted spin calculations
#168
MohammadShakiba
closed
2 years ago
0
Fixed bug for unrestricted spin indexing of the states
#167
MohammadShakiba
closed
2 years ago
0
Devel
#166
mdutra21
closed
2 years ago
0
Cross terms for LHA d2Ham, some documentation updates
#165
mdutra21
closed
2 years ago
0
Updated documentation for qtag compute and initialize modules
#164
mdutra21
closed
2 years ago
0
Devel
#163
mdutra21
closed
2 years ago
0
Small qtag.cpp and compute changes
#162
mdutra21
closed
2 years ago
0
Updated LHAe and BATe to accept model_params dict
#161
mdutra21
closed
2 years ago
1
Bug fixes in LibraPy in step2 + Together mode cube visualization
#159
MohammadShakiba
closed
2 years ago
0
Minor QTAG variable renaming
#158
mdutra21
closed
2 years ago
0
Devel
#156
mdutra21
closed
2 years ago
0
Switch from nstates to states list
#155
mdutra21
closed
2 years ago
0
Bug fixes + NBRA type calculations for step4
#154
MohammadShakiba
closed
2 years ago
0
Devel
#153
mdutra21
closed
2 years ago
0
Added cube visualizatio to step2
#151
MohammadShakiba
closed
2 years ago
0
qtag/save updates
#150
mdutra21
closed
2 years ago
0
QTAG LHA Fix
#149
mdutra21
closed
2 years ago
0
Updated qtag/save.py
#148
mdutra21
closed
2 years ago
0
a couple of questions on the parameter settings in the step4 of the Libra/CP2K workflow for NA-MD
#147
Elvin2527
closed
2 years ago
3
QTAG Docs Updates
#146
mdutra21
closed
2 years ago
0
qtag_mom, qtag_prop updates
#145
mdutra21
closed
2 years ago
0
txt2 Saver Update + Dict Update
#144
mdutra21
closed
2 years ago
0
qtag_save.py, MD notebook changes
#143
mdutra21
closed
2 years ago
1
Nested dicts and getattr calls in Python QTAG
#142
mdutra21
closed
2 years ago
0
Devel
#141
mdutra21
closed
2 years ago
1
Devel
#140
mdutra21
closed
2 years ago
0
n-state generalization QTAG
#139
mdutra21
closed
2 years ago
0
Devel
#138
mdutra21
closed
2 years ago
0
Retry of qtag_ham.py changes
#137
mdutra21
closed
2 years ago
0
Devel
#136
mdutra21
closed
2 years ago
0
Add files via upload
#135
mdutra21
closed
2 years ago
1
bug fixes for single-particle SDs
#134
MohammadShakiba
closed
2 years ago
0
Libra/CP2K workflow completed
#133
MohammadShakiba
closed
2 years ago
0
QTAG
#132
mdutra21
closed
2 years ago
0
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