Fermi.jl
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FermiQC
FermiQC
RHF with H2 errors
Hi @gustavojra,
I'm finding the RHF on H2 fails:
using Fermi
@molecule {
H 0.0 0.0 0.0
H 0.76 0.0 0.0
}
@set basis sto-3g
wfn = @energy rhf
with the output:
================================================================================
| Hartree-Fock |
| Module by |
| G.J.R Aroeira and M.M. Davis |
================================================================================
Collecting necessary integrals...
Done in 0.57259 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
nt: 6
Guess Energy -1.81166646326759
Iter. E[RHF] ΔE Dᵣₘₛ t DIIS damp
--------------------------------------------------------------------------------
1 -1.1153806594 -1.115e+00 0.000e+00 0.76 false NaN
ERROR: LoadError: ArgumentError: matrix contains Infs or NaNs
Stacktrace:
[1] chkuplofinite(A::Matrix{Float64}, uplo::Char)
@ LinearAlgebra.LAPACK /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.7/LinearAlgebra/src/lapack.jl:109
[2] syevr!(jobz::Char, range::Char, uplo::Char, A::Matrix{Float64}, vl::Float64, vu::Float64, il::Int64, iu::Int64, abstol::Float64)
@ LinearAlgebra.LAPACK /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.7/LinearAlgebra/src/lapack.jl:5089
[3] #eigen!#185
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.7/LinearAlgebra/src/symmetriceigen.jl:4 [inlined]
[4] #eigen#186
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.7/LinearAlgebra/src/symmetriceigen.jl:9 [inlined]
[5] #diagonalize#20
@ ~/.julia/packages/Fermi/phTqJ/src/Backend/Arrays.jl:189 [inlined]
[6] macro expansion
@ ~/.julia/packages/Fermi/phTqJ/src/Methods/HartreeFock/RHF/RHFa.jl:138 [inlined]
[7] macro expansion
@ ./timing.jl:299 [inlined]
[8] macro expansion
@ ~/.julia/packages/Fermi/phTqJ/src/Methods/HartreeFock/RHF/RHFa.jl:133 [inlined]
[9] macro expansion
@ ./timing.jl:299 [inlined]
[10] 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
[11] 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
[12] Fermi.HartreeFock.RHF(Alg::Fermi.HartreeFock.RHFa)
@ Fermi.HartreeFock ~/.julia/packages/Fermi/phTqJ/src/Methods/HartreeFock/RHF/RHFa.jl:5
[13] Fermi.HartreeFock.RHF()
@ Fermi.HartreeFock ~/.julia/packages/Fermi/phTqJ/src/Methods/HartreeFock/RHF/RHF.jl:81
[14] top-level scope
@ ~/Dropbox (Simons Foundation)/workdir/Fermi.jl/hartree_fock_H2.jl:8
[15] include(fname::String)
@ Base.MainInclude ./client.jl:451
[16] top-level scope
@ REPL[1]:1
in expression starting at /home/mfishman/Dropbox (Simons Foundation)/workdir/Fermi.jl/hartree_fock_H2.jl:8
My setup is:
(@v1.7) pkg> st Fermi
Status `~/.julia/environments/v1.7/Project.toml`
[9237668d] Fermi v0.4.0
julia> versioninfo()
Julia Version 1.7.1
Commit ac5cc99908 (2021-12-22 19:35 UTC)
Platform Info:
OS: Linux (x86_64-pc-linux-gnu)
CPU: Intel(R) Xeon(R) E-2176M CPU @ 2.70GHz
WORD_SIZE: 64
LIBM: libopenlibm
LLVM: libLLVM-12.0.1 (ORCJIT, skylake)
Environment:
JULIA_EDITOR = vim
Maybe I'm running it wrong.
Thanks, Matt
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
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 rhf
I get what looks like the same error.
Oh, interesting. If you use a larger basis such as cc-pvdz does the error persist?
Can you try @set oda false for the sto-3g case? That damp NaN on the first iteration does not appear for me.
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 rhf
outputs:
================================================================================
| 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+00
With 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:10
Okay, great. It's a good reminder to add numerical checks for these extrapolations schemes. They should be well behaved for larger systems though.