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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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Add diabatic hop features to FSSH-2 and FSSH-3
#218
DaehoHan
opened
2 days ago
0
undefined symbol: _ZTIN5boost6python15instance_holderE
#217
K-i-n-gC-r-i-m-s-o-n99
opened
4 weeks ago
1
Bug fixes for step3 many-body
#216
MohammadShakiba
closed
1 month ago
0
Reuse the rep_sh param to consider hops in the diabatic representation
#215
DaehoHan
closed
1 month ago
0
Added an auxiliary function to step 3 for generating new active spaces based on the number of occupied and unoccupied orbitals
#214
MohammadShakiba
closed
2 months ago
0
Bug fixes for ML workflow, step3, CP2K methods and data reading for BLLZ
#213
MohammadShakiba
closed
2 months ago
0
Update QTSH
#212
DaehoHan
closed
2 months ago
0
Update QTSH
#211
DaehoHan
closed
3 months ago
0
Revision of step3 and high-throughput implementation of KS ML map approach
#210
MohammadShakiba
closed
4 months ago
0
Kohn-Sham Hamiltonian mapping with machine-learning first version
#209
MohammadShakiba
closed
5 months ago
0
Use act_states for saving the reference state of MFSD
#208
DaehoHan
closed
5 months ago
0
Update MFSD
#207
DaehoHan
closed
5 months ago
0
Elaborate on the comments about the td widths
#206
DaehoHan
closed
6 months ago
0
Fix the reordering of phase gradients
#205
DaehoHan
closed
6 months ago
0
Fixing time propagation in XF
#204
DaehoHan
closed
7 months ago
0
AttributeError: module 'libra_py' has no attribute 'Gaussian_methods'
#203
PaulYin28
opened
7 months ago
2
Update the XF algorithms
#202
DaehoHan
closed
7 months ago
0
New functions in data_read and molden_methods
#201
MohammadShakiba
closed
8 months ago
0
XF propagations for the LD scheme
#200
DaehoHan
closed
9 months ago
0
Organize the turning-point algorithms in MQCXF
#198
DaehoHan
closed
9 months ago
0
New functionalities of CP2K methods and input generator
#197
MohammadShakiba
closed
10 months ago
0
Update XF
#196
DaehoHan
closed
10 months ago
0
Update XF-based methods
#195
DaehoHan
closed
10 months ago
0
Code organization
#194
DaehoHan
closed
10 months ago
0
Decoherence force and energy conservation in MQCXF
#193
DaehoHan
closed
11 months ago
0
Edit an initialization of DAG model
#192
DaehoHan
closed
11 months ago
0
Modify the initialization of H in the double arch geometry model
#191
DaehoHan
closed
11 months ago
0
Modify the initialization of H in the double arch geometry model
#190
DaehoHan
closed
11 months ago
0
Distinguish XF propagation at t and t+dt
#189
DaehoHan
closed
11 months ago
0
Exponential propagation of XF terms; organization of codes
#188
DaehoHan
closed
11 months ago
0
Exponential propagation of XF terms; organization of codes
#187
DaehoHan
closed
11 months ago
0
Fixed reading of TDDFT data in CP2K v23
#186
MohammadShakiba
closed
11 months ago
0
Implementation of the SHXF method
#185
DaehoHan
closed
11 months 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
opened
1 year 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
1 year ago
0
Bug fixes for time-overlap calculations of unrestricted spin calculations
#168
MohammadShakiba
closed
1 year 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
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