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MatthewRHermes
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mrh
MRH's research code
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lasscf_rdm's LASSCF: spin_sub doesn't get passed in correctly
#126
joannaqw
closed
2 days ago
2
LASSIS choice of Sz in optimizing charge-hop fragment basis functions
#125
MatthewRHermes
opened
3 days ago
0
Issue with Configuration Basis Output Using csf_solver
#124
NastaMauger
closed
1 week ago
7
LASSIS PES bug
#123
MatthewRHermes
closed
2 weeks ago
2
CIAH, AH based optimizer for the LASSCF (sync) [tag: New Feature]
#122
JangidBhavnesh
opened
3 weeks ago
0
EDA Functionality for LASSI-PDFT
#121
JangidBhavnesh
closed
3 weeks ago
5
LASSIS-PDFT Cleanup
#120
JangidBhavnesh
closed
3 weeks ago
1
Correcting the mistake
#119
JangidBhavnesh
closed
1 month ago
0
LASSI-LPDFT Unit test is missing.
#118
JangidBhavnesh
opened
1 month ago
0
Performing MCPDFT before LASSI
#117
JangidBhavnesh
closed
1 month ago
3
LAS-PDFT integer overflow for large systems
#116
MatthewRHermes
closed
1 month ago
1
Density fitting for LAS-PDFT, Fixing the lopping over states for LASSI-PDFT
#115
JangidBhavnesh
closed
1 month ago
0
LAS-PDFT memory consumption
#114
MatthewRHermes
closed
1 month ago
1
LAS-PDFT density matrices
#113
MatthewRHermes
closed
1 month ago
2
LAS-PDFT density fitting
#112
MatthewRHermes
closed
1 month ago
0
LASSCF output printout has an error.
#111
JangidBhavnesh
closed
1 month ago
4
Problems in LASSCF orbital optimization
#110
JangidBhavnesh
closed
1 month ago
2
LASSI-LPDFT Framework
#109
JangidBhavnesh
closed
1 month ago
1
Tried to make the LASSI-PDFT faster by using the h5files
#108
JangidBhavnesh
closed
2 months ago
1
Lasuscc
#107
mitra054
opened
2 months ago
0
LASSIS-PDFT specific state framework
#106
JangidBhavnesh
closed
2 months ago
2
Code hygeine regarding verbose (question) and debug calculation
#105
valay1
closed
2 months ago
2
Managing subproblem hyperparameters in LASSCF async
#104
MatthewRHermes
closed
2 months ago
1
Question: One fragment LASUCCSD is basically UCCSD
#103
JangidBhavnesh
closed
3 months ago
2
Question: How to calculate the trans_rdm1 when using CSF_SOLVER as fcisolver in sa-casscf?
#102
JangidBhavnesh
closed
3 months ago
2
Profiling improvement and Hessian constructor offload
#101
valay1
closed
3 months ago
0
HessOp 3 and constructor offload
#100
valay1
closed
3 months ago
0
offloading microcycles (Hess Op 3 and constructor)
#99
valay1
closed
3 months ago
1
Microcycle offload
#98
valay1
closed
3 months ago
1
gpu update
#97
cjknight
closed
3 months ago
0
Question: Optimized LAS Orbitals
#96
JangidBhavnesh
closed
4 months ago
4
LASSCF 3-RDMs
#95
shreya-chem
closed
4 months ago
1
LASCI at gamma point
#94
JangidBhavnesh
closed
4 months ago
0
LASCI at gamma point
#93
JangidBhavnesh
closed
4 months ago
1
gpudev update
#92
cjknight
closed
4 months ago
0
LASSIS spin_shuffle_ci_ nonsinglet ref case not handled
#91
JangidBhavnesh
closed
4 months ago
5
LASSIS memory management
#90
MatthewRHermes
opened
5 months ago
1
Adding keyword to plot only active space orbitals
#89
JangidBhavnesh
closed
5 months ago
0
ExtremelyAsyn -restart tested
#88
joannaqw
closed
2 months ago
3
Convergence issues with LASSIS
#87
JangidBhavnesh
opened
5 months ago
8
LASSISrq can't get q CI vectors in some cases due to "QR decomposition removed..."
#86
JangidBhavnesh
closed
5 months ago
14
LASSIrq scanner
#85
valay1
closed
5 months ago
1
LASSIS with ncharge and nspin error
#84
valay1
closed
5 months ago
3
Question: Is their an implementation to obtain the 1RDMs and 2RDMs of LAS-UCC ?
#83
JangidBhavnesh
closed
6 months ago
2
LASSCF_rdm is now a subclass of LASCI;use h5py to read/load rmds;
#82
joannaqw
closed
5 months ago
2
[LASSIS] Still need to implement nfrags > 3
#81
MatthewRHermes
closed
5 months ago
1
[LASSIS] the number of charge-transfer roots is computed in an indefensibly arbitrary way
#80
MatthewRHermes
closed
6 months ago
3
Create lasscf.py
#79
shreya-chem
closed
5 months ago
0
[local state-averaging] LASSCF Hessian
#78
MatthewRHermes
opened
6 months ago
0
[local state-averaging] H1EZipFCISolver member functions
#77
MatthewRHermes
opened
6 months ago
0
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