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DVR-jl
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Merge branch 'master' into irrep

This commit is contained in:
Nuwan Yapa 2023-08-14 17:58:06 -04:00
parent 6d557c58cf c38e4c8c0e
commit 3b110cfeda
2 changed files with 8 additions and 2 deletions
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6
.gitignore vendored
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@ -1,3 +1,9 @@
# Calculation outputs
*.dat
*.csv
*.hdf5
*.out
# Temporary and scratch files # Temporary and scratch files
temp/ temp/
scratch/ scratch/

4
Hamiltonian.jl
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@ -1,5 +1,5 @@
include("common.jl") include("common.jl")
using TensorOperations, KrylovKit, LinearAlgebra, CUDA, CUDA.CUTENSOR using TensorOperations, KrylovKit, LinearAlgebra, CUDA, cuTENSOR, NVTX
@enum Hamiltonian_backend cpu_tensor gpu_cutensor @enum Hamiltonian_backend cpu_tensor gpu_cutensor
@ -134,7 +134,7 @@ function eig(H::Hamiltonian{T}, levels::Int; resonances = !H.hermitian)::Tuple{V
x₀ = CUDA.rand(Complex{T}, vectorDims(H)...) x₀ = CUDA.rand(Complex{T}, vectorDims(H)...)
synchronize() synchronize()
end end
evals, evecs, info = eigsolve(H, x₀, levels, resonances ? :LI : :SR; ishermitian = H.hermitian, tol = tolerance) evals, evecs, info = eigsolve(H, x₀, levels, resonances ? :LI : :SR; ishermitian = H.hermitian, tol = tolerance, krylovdim = levels * 2)
resonances || info.converged < levels && throw(error("Not enough convergence")) # don't check convergence for resonances resonances || info.converged < levels && throw(error("Not enough convergence")) # don't check convergence for resonances
if H.hermitian evals = real.(evals) end if H.hermitian evals = real.(evals) end
if H.mode == gpu_cutensor # to avoid possible GPU memory leak if H.mode == gpu_cutensor # to avoid possible GPU memory leak