FermiQC Fermi.jl issues

FermiQC / Fermi.jl

Fermi quantum chemistry program

MIT License

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issues

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criteria for oda damping value

#142 thudjx opened 2 months ago
1
MCSCF structure

#141 SMchemi closed 3 months ago
0
OutOfMemoryError ?

#140 Nick-Mul opened 8 months ago
1
CompatHelper: bump compat for TensorOperations to 4, (keep existing compat)

#139 github-actions[bot] opened 1 year ago
0
Question

#138 Nick-Mul opened 1 year ago
1
CompatHelper: bump compat for Strided to 2, (keep existing compat)

#137 github-actions[bot] opened 1 year ago
0
energy difference

#136 maartenvd opened 1 year ago
1
CompatHelper: add new compat entry for KrylovKit at version 0.6, (keep existing compat)

#135 github-actions[bot] opened 1 year ago
0
New tag - 0.5.0

#134 gustavojra opened 1 year ago
1
CompatHelper: bump compat for PrettyTables to 2, (keep existing compat)

#133 github-actions[bot] opened 1 year ago
0
TBLIS issue

#132 MarkoHorbatsch opened 1 year ago
1
FCI + Fix to DirectRHF

#131 gustavojra closed 1 year ago
1
CompatHelper: add new compat entry for KrylovKit at version 0.5, (keep existing compat)

#130 github-actions[bot] opened 1 year ago
0
Gradient macro for general finite differences and analytic RHF gradients

#129 hfmull closed 1 year ago
4
CompatHelper: bump compat for Molecules to 0.3, (keep existing compat)

#128 github-actions[bot] opened 2 years ago
0
Separating Vnuc from Fermi.Molecule for coming gradient work

#127 hfmull closed 2 years ago
1
IntegralHelper -- Generating Integrals

#126 gustavojra opened 2 years ago
0
CompatHelper: bump compat for Molecules to 0.2, (keep existing compat)

#125 github-actions[bot] opened 2 years ago
0
CompatHelper: bump compat for GaussianBasis to 0.3, (keep existing compat)

#124 github-actions[bot] opened 2 years ago
0
Tblis purge

#123 gustavojra closed 2 years ago
1
Molecular Hamiltonian as LinearMap?

#121 msmerlak opened 2 years ago
2
supporting AtomsBase

#120 rkurchin opened 2 years ago
3
RHF with H2 errors

#119 mtfishman opened 2 years ago
7
Non-concrete `Atom` types in `Molecule`

#118 thchr opened 2 years ago
3
One- and two-body integrals from Hartree-Fock

#116 mtfishman closed 2 years ago
1
Documentation

#115 gustavojra closed 2 years ago
1
Major refactorization: AO Integrals moved into GaussianBasis.jl

#114 gustavojra closed 2 years ago
2
Drop `deps/build.jl`

#113 carstenbauer closed 2 years ago
4
Use libcint_jll instead of cmake in deps/build.jl (#111)

#112 carstenbauer closed 2 years ago
1
libcint: use Julia Artifact libcint_jll.jl

#111 carstenbauer closed 2 years ago
1
New tests and GaussianBasis.jl

#110 gustavojra closed 2 years ago
1
CompatHelper: add new compat entry for LoopVectorization at version 0.12, (keep existing compat)

#109 github-actions[bot] closed 2 years ago
0
CompatHelper: add new compat entry for Octavian at version 0.3, (keep existing compat)

#108 github-actions[bot] closed 2 years ago
0
(T) improved, new implementations added

#107 gustavojra closed 2 years ago
2
Desireble feature: Projected CC amplitudes

#106 gustavojra opened 2 years ago
0
Orbitals objects are not within "best practices"

#105 gustavojra opened 2 years ago
0
Reformulate `BasisSet` fields

#104 gustavojra closed 2 years ago
1
Remove `molecule` from `IntegralHelper`

#103 gustavojra opened 2 years ago
0
Separate `get_scf_alg` into `get_uhf_alg` and `get_rhf_alg`

#102 gustavojra closed 2 years ago
0
Spin contamination

#101 gustavojra opened 2 years ago
0
Finite Difference Gradients

#100 gustavojra opened 2 years ago
0
CompatHelper: add new compat entry for "Memoize" at version "0.4"

#99 github-actions[bot] closed 2 years ago
2
DF and SparseERI for UHF

#98 sgoodlett closed 2 years ago
2
UHF implementation

#97 sgoodlett closed 3 years ago
2
Improve Error messages

#96 gustavojra closed 2 years ago
1
Base.show needs to pass io

#95 gustavojra closed 2 years ago
0
More tests

#94 gustavojra closed 3 years ago
1
CompatHelper: add new compat entry for "Strided" at version "1"

#93 github-actions[bot] closed 2 years ago
1
CompatHelper: add new compat entry for "PrettyTables" at version "1"

#92 github-actions[bot] closed 2 years ago
1
Tests for Integrals.jl

#91 gustavojra closed 3 years ago
1