Comments (7)
gustavojra
commented on August 30, 2024
1
Okay, great. It's a good reminder to add numerical checks for these extrapolations schemes. They should be well behaved for larger systems though.
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gustavojra
commented on August 30, 2024
Hi Matt,
It is a problem with DIIS not dealing well with small systems. It does need fixing, but I have been procrastinating on it. You can simply disable DIIS if the system is small (~5 electrons or so)
@set diis false
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mtfishman
commented on August 30, 2024
Ok, thanks. Glad to know it's not just me doing something silly. Unfortunately that doesn't seem to help. When I run:
using Fermi
@molecule {
H 0.0 0.0 0.0
H 0.76 0.0 0.0
}
@set basis sto-3g
@set diis false
wfn = @energy rhfI get what looks like the same error.
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gustavojra
commented on August 30, 2024
Oh, interesting. If you use a larger basis such as cc-pvdz does the error persist?
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mtfishman
commented on August 30, 2024
Looks like cc-pvdz works with our without DIIS.
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gustavojra
commented on August 30, 2024
Can you try @set oda false for the sto-3g case? That damp NaN on the first iteration does not appear for me.
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mtfishman
commented on August 30, 2024
Ok, that's seems to work:
using Fermi
@molecule {
H 0.0 0.0 0.0
H 0.76 0.0 0.0
}
@set basis sto-3g
@set diis false
@set oda false
wfn = @energy rhfoutputs:
================================================================================
| Hartree-Fock |
| Module by |
| G.J.R Aroeira and M.M. Davis |
================================================================================
Collecting necessary integrals...
Done in 0.00009 s
Using GWH Guess
Molecule:
H 0.000000000000 0.000000000000 0.000000000000
H 0.760000000000 0.000000000000 0.000000000000
Charge: 0 Multiplicity: 1
Nuclear repulsion: 0.6962858038
Number of AOs: 2
Number of Doubly Occupied Orbitals: 1
Number of Virtual Spatial Orbitals: 1
Guess Energy -1.81166646326759
Iter. E[RHF] ΔE Dᵣₘₛ t DIIS damp
--------------------------------------------------------------------------------
1 -1.1153806594 -1.115e+00 0.000e+00 0.00 false 0.00
2 -1.1153806594 0.000e+00 0.000e+00 0.00 false 0.00
3 -1.1153806594 0.000e+00 0.000e+00 0.00 false 0.00
4 -1.1153806594 0.000e+00 0.000e+00 0.00 false 0.00
5 -1.1153806594 0.000e+00 0.000e+00 0.00 false 0.00
--------------------------------------------------------------------------------
RHF done in 0.00s
@Final RHF Energy -1.115380659448 Eₕ
• Orbitals Summary
Orbital Energy Occupancy
1 -0.5703627667 ↿⇂
2 0.6508750828
✔ SCF Equations converged 😄
--------------------------------------------------------------------------------
⇒ Fermi Restricted Hartree--Fock Wave function
⋅ Basis: sto-3g
⋅ Energy: -1.1153806594478526
⋅ Occ. Spatial Orbitals: 1
⋅ Vir. Spatial Orbitals: 1
Convergence: ΔE => 0.00e+00 Dᵣₘₛ => 0.00e+00With diis true it errors with:
================================================================================
| Hartree-Fock |
| Module by |
| G.J.R Aroeira and M.M. Davis |
================================================================================
Collecting necessary integrals...
Done in 0.00009 s
Using GWH Guess
Molecule:
H 0.000000000000 0.000000000000 0.000000000000
H 0.760000000000 0.000000000000 0.000000000000
Charge: 0 Multiplicity: 1
Nuclear repulsion: 0.6962858038
Number of AOs: 2
Number of Doubly Occupied Orbitals: 1
Number of Virtual Spatial Orbitals: 1
Guess Energy -1.81166646326759
Iter. E[RHF] ΔE Dᵣₘₛ t DIIS damp
--------------------------------------------------------------------------------
1 -1.1153806594 -1.115e+00 0.000e+00 0.00 false 0.00
2 -1.1153806594 0.000e+00 0.000e+00 0.00 false 0.00
3 -1.1153806594 0.000e+00 0.000e+00 0.00 false 0.00
ERROR: LoadError: LinearAlgebra.SingularException(2)
Stacktrace:
[1] checknonsingular
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.7/LinearAlgebra/src/factorization.jl:19 [inlined]
[2] checknonsingular
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.7/LinearAlgebra/src/factorization.jl:21 [inlined]
[3] #lu!#146
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.7/LinearAlgebra/src/lu.jl:82 [inlined]
[4] #lu#153
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.7/LinearAlgebra/src/lu.jl:279 [inlined]
[5] lu (repeats 2 times)
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.7/LinearAlgebra/src/lu.jl:278 [inlined]
[6] \(A::Matrix{Float64}, B::Vector{Float64})
@ LinearAlgebra /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.7/LinearAlgebra/src/generic.jl:1142
[7] extrapolate(M::Fermi.DIIS.DIISManager{Float64, Float64}; add_res::Bool)
@ Fermi.DIIS ~/.julia/packages/Fermi/phTqJ/src/Core/DIIS.jl:83
[8] extrapolate
@ ~/.julia/packages/Fermi/phTqJ/src/Core/DIIS.jl:61 [inlined]
[9] macro expansion
@ ~/.julia/packages/Fermi/phTqJ/src/Methods/HartreeFock/RHF/RHFa.jl:182 [inlined]
[10] macro expansion
@ ./timing.jl:299 [inlined]
[11] macro expansion
@ ~/.julia/packages/Fermi/phTqJ/src/Methods/HartreeFock/RHF/RHFa.jl:133 [inlined]
[12] macro expansion
@ ./timing.jl:299 [inlined]
[13] Fermi.HartreeFock.RHF(ints::Fermi.Integrals.IntegralHelper{Float64, Fermi.Integrals.SparseERI, Fermi.Orbitals.AtomicOrbitals}, C::FermiMDArray{Float64, 2}, Λ::FermiMDArray{Float64, 2}, Alg::Fermi.HartreeFock.RHFa)
@ Fermi.HartreeFock ~/.julia/packages/Fermi/phTqJ/src/Methods/HartreeFock/RHF/RHFa.jl:132
[14] Fermi.HartreeFock.RHF(ints::Fermi.Integrals.IntegralHelper{Float64, Fermi.Integrals.SparseERI, Fermi.Orbitals.AtomicOrbitals}, Alg::Fermi.HartreeFock.RHFa)
@ Fermi.HartreeFock ~/.julia/packages/Fermi/phTqJ/src/Methods/HartreeFock/RHF/RHFa.jl:32
[15] Fermi.HartreeFock.RHF(Alg::Fermi.HartreeFock.RHFa)
@ Fermi.HartreeFock ~/.julia/packages/Fermi/phTqJ/src/Methods/HartreeFock/RHF/RHFa.jl:5
[16] Fermi.HartreeFock.RHF()
@ Fermi.HartreeFock ~/.julia/packages/Fermi/phTqJ/src/Methods/HartreeFock/RHF/RHF.jl:81
[17] top-level scope
@ ~/Dropbox (Simons Foundation)/workdir/Fermi.jl/hartree_fock_H2.jl:10
[18] include(fname::String)
@ Base.MainInclude ./client.jl:451
[19] top-level scope
@ REPL[6]:1
in expression starting at /home/mfishman/Dropbox (Simons Foundation)/workdir/Fermi.jl/hartree_fock_H2.jl:10from fermi.jl.
Related Issues (20)
- Finite Difference Gradients
- Spin contamination
- Separate `get_scf_alg` into `get_uhf_alg` and `get_rhf_alg`
- Remove `molecule` from `IntegralHelper`
- Reformulate `BasisSet` fields HOT 1
- Orbitals objects are not within "best practices"
- Desireble feature: Projected CC amplitudes
- libcint: use Julia Artifact libcint_jll.jl HOT 1
- Drop `deps/build.jl` HOT 4
- One- and two-body integrals from Hartree-Fock HOT 1
- Non-concrete `Atom` types in `Molecule` HOT 3
- supporting AtomsBase HOT 3
- Molecular Hamiltonian as LinearMap? HOT 2
- IntegralHelper -- Generating Integrals
- TBLIS issue HOT 1
- energy difference HOT 1
- Question HOT 1
- OutOfMemoryError ? HOT 1
- criteria for oda damping value HOT 1
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