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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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added kcrpmd_vars_status and allocate_kcrpmd() to libdyn.cpp, added placeholders for kcrpmd effective potential
#241
suarez-va
opened
6 days ago
0
Updated Code: added kcrpmd auxiliary variable variables as double vector
#240
suarez-va
closed
1 week ago
0
added kcrpmd auxiliary variable variables as double vector
#239
suarez-va
closed
1 week ago
1
add fucntion for UV-Vis spectrum
#238
SpringDabao
opened
1 week ago
0
Update CMakeLists
#237
foxtran
closed
1 week ago
0
Add coherence indicator calculating and plotting routines
#236
DaehoHan
closed
1 week ago
0
Debug the phenol model
#235
DaehoHan
closed
2 weeks ago
0
Update base_matrix for AppleClang
#234
foxtran
closed
1 week ago
0
Bug fix for step 2 file saving and extension of states Slater determinants in step 3
#233
MohammadShakiba
closed
3 weeks ago
1
add function for fitting population
#231
SpringDabao
closed
1 month ago
0
Add deco time test
#230
DaehoHan
closed
1 month ago
0
New Libint functions for computing the integrals in GTOs with Cartesian moment operators
#229
MohammadShakiba
closed
1 month ago
0
Fix qtag_potential: two overloads with and without AA-BB-CC
#228
foxtran
closed
1 month ago
0
Fix some compilation warnings/error
#227
foxtran
closed
1 month ago
0
Fix the loop in printing 2D wavepackets
#226
DaehoHan
closed
1 month ago
0
Fix hop in dyn_hop_proposal.cpp
#225
foxtran
closed
1 month ago
1
Minor fixes
#224
foxtran
closed
1 month ago
0
Initial AppleClang support
#223
foxtran
closed
1 month ago
3
bug fix for CP2K pdos labels returning empty list
#222
MohammadShakiba
closed
2 months ago
0
Spin adapted configuration + bug fix for saving sd files
#221
MohammadShakiba
closed
2 months ago
0
Fix printing in the 2D DVR calculation
#220
DaehoHan
closed
2 months ago
0
Skipping the active state computation in the other rep if not necessary
#219
DaehoHan
closed
2 months ago
0
Add diabatic hop features to FSSH-2 and FSSH-3
#218
DaehoHan
closed
2 months ago
0
undefined symbol: _ZTIN5boost6python15instance_holderE
#217
K-i-n-gC-r-i-m-s-o-n99
opened
3 months ago
1
Bug fixes for step3 many-body
#216
MohammadShakiba
closed
3 months ago
0
Reuse the rep_sh param to consider hops in the diabatic representation
#215
DaehoHan
closed
4 months 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
5 months ago
0
Bug fixes for ML workflow, step3, CP2K methods and data reading for BLLZ
#213
MohammadShakiba
closed
5 months ago
0
Update QTSH
#212
DaehoHan
closed
5 months ago
0
Update QTSH
#211
DaehoHan
closed
5 months ago
0
Revision of step3 and high-throughput implementation of KS ML map approach
#210
MohammadShakiba
closed
6 months ago
0
Kohn-Sham Hamiltonian mapping with machine-learning first version
#209
MohammadShakiba
closed
7 months ago
0
Use act_states for saving the reference state of MFSD
#208
DaehoHan
closed
7 months ago
0
Update MFSD
#207
DaehoHan
closed
7 months ago
0
Elaborate on the comments about the td widths
#206
DaehoHan
closed
8 months ago
0
Fix the reordering of phase gradients
#205
DaehoHan
closed
9 months ago
0
Fixing time propagation in XF
#204
DaehoHan
closed
9 months ago
0
AttributeError: module 'libra_py' has no attribute 'Gaussian_methods'
#203
PaulYin28
opened
10 months ago
2
Update the XF algorithms
#202
DaehoHan
closed
10 months ago
0
New functions in data_read and molden_methods
#201
MohammadShakiba
closed
11 months ago
0
XF propagations for the LD scheme
#200
DaehoHan
closed
11 months ago
0
Organize the turning-point algorithms in MQCXF
#198
DaehoHan
closed
1 year ago
0
New functionalities of CP2K methods and input generator
#197
MohammadShakiba
closed
1 year ago
0
Update XF
#196
DaehoHan
closed
1 year ago
0
Update XF-based methods
#195
DaehoHan
closed
1 year ago
0
Code organization
#194
DaehoHan
closed
1 year ago
0
Decoherence force and energy conservation in MQCXF
#193
DaehoHan
closed
1 year ago
0
Edit an initialization of DAG model
#192
DaehoHan
closed
1 year ago
0
Modify the initialization of H in the double arch geometry model
#191
DaehoHan
closed
1 year ago
0
Modify the initialization of H in the double arch geometry model
#190
DaehoHan
closed
1 year ago
0
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