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block-hczhai
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block2-preview
Efficient parallel quantum chemistry DMRG in MPO formalism
GNU General Public License v3.0
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typo
#137
h-larsson
closed
1 week ago
0
Complex number in Hamiltonian
#136
cfengno1
closed
2 weeks ago
0
AMD AOCL-LAPACK (libflame) compatibility
#133
ZuweiWang
closed
3 weeks ago
3
Question: Is there Multistate NEVPT2 (or QDNEVPT2), MS-CASPT2 functionalities in block2 for PySCF interface?
#132
JangidBhavnesh
closed
3 weeks ago
2
Calculation of orbital entropies using MPS
#131
tikimtikim
closed
3 weeks ago
1
CPU usage on cluster
#129
Shovan-Physics
closed
1 month ago
9
Intel MKL Error
#128
Shovan-Physics
closed
1 month ago
5
nan values in two-orbital entropies
#127
aakunitsa
closed
1 month ago
5
Relativistic DMRG failure with an odd number of electrons
#125
shivupa
closed
1 month ago
4
compilation error with complex mode and gcc14
#121
h-larsson
closed
2 months ago
2
TDDMRG vs TDDMRG++
#120
h-larsson
closed
2 months ago
5
Extracting observables
#114
Shovan-Physics
closed
3 months ago
4
Wrong energy for large site csf
#113
h-larsson
closed
3 months ago
5
Changing basis to my MPS/MPO implementation
#111
dfelmanl
closed
2 months ago
2
Custom Hamiltonian with SU(2) symmetry
#110
Shovan-Physics
closed
3 months ago
4
Huge walltime for miniscule CPU Time
#109
HehnLukas
closed
3 months ago
1
Error transforming SU2 to SZ mps
#108
ferupp
closed
3 months ago
2
make sure only the thread that holds the GIL does Python stuff
#107
chillenb
closed
3 months ago
2
segfault in `driver.get_csf_coefficients`
#106
chillenb
closed
3 months ago
5
Update docs for Forte and add misc troubleshooting tips
#105
brianz98
closed
3 months ago
2
Orbital ordering with pyscf
#104
HehnLukas
closed
3 months ago
2
cmake build multiple targets
#103
hczhai
closed
3 months ago
3
Bump jinja2 from 3.1.2 to 3.1.4 in /docs
#102
dependabot[bot]
closed
3 months ago
0
add option to use precompiled headers for faster builds
#100
chillenb
closed
4 months ago
8
experiment with scikit-build-core as the build system
#98
chillenb
closed
4 months ago
11
pdm traces
#97
mfdgroot
closed
4 months ago
1
onepdms for SOC calc
#95
GuriTheoChem
closed
4 months ago
12
Segmentation fault when sampling determinants
#94
davidsousarj
closed
5 months ago
3
driver.get_csf_coefficients outputs determinant coefficients inconsistent with FCI from pyscf
#93
aakunitsa
closed
6 months ago
2
Question about mkl version
#91
chillenb
closed
6 months ago
1
Segmentation fault with DMRG-SC-NEVPT2
#90
alarese
closed
6 months ago
4
DMRGSCF with pyscf fails on mpirun with certain imports
#89
HehnLukas
closed
6 months ago
1
Energy floats as MaxM increases
#88
white-in-black
closed
6 months ago
6
DDMRG in dmrgscf
#87
JangidBhavnesh
closed
7 months ago
2
Cannot install python package on Windows or Apple ARM
#82
corbett5
closed
7 months ago
2
Is -DLARGE_BOND=ON always needed?
#81
1234zou
closed
7 months ago
18
Efficient way to run DMRG-FIC-MRCISD?
#80
1234zou
closed
8 months ago
4
forte
#77
chburger
closed
9 months ago
3
Problem with reproducing AFM correlation data.
#75
sunchong137
closed
9 months ago
2
"RuntimeError: No job for this processor" error in DMRG-NEVPT2
#74
1234zou
closed
9 months ago
6
Using SZ mode with complex number
#73
henhans
closed
10 months ago
2
NPDMs for SC-NEVPT2
#72
MihkuU
closed
10 months ago
11
Orbital ordering in pyblock2
#71
xsun21
closed
10 months ago
4
block2-mpi installation on M1 Mac
#69
KAtalar
closed
10 months ago
4
Questions regarding inconsistent accuracy between pyblock2, dmrgscf, and block2main
#68
henhans
closed
11 months ago
4
Loading of mps_info.bin sometimes fails
#67
cvjjm
closed
11 months ago
3
Question regarding the block2main input file for running complex FCIDUMP
#66
henhans
closed
11 months ago
1
Integer overflow
#65
mfdgroot
closed
11 months ago
2
How to get the MPS in the tensor form ?
#64
Dulsinea
closed
11 months ago
1
How to deal with block getting trapped in too high states
#63
ppinski-hqs
closed
12 months ago
2
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