From ca135addb215c737e97b2a420b00076034f8e7bc Mon Sep 17 00:00:00 2001 From: kfgarrity Date: Tue, 17 Sep 2024 15:31:55 -0400 Subject: [PATCH] quick update raritan --- src/TB.jl | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/src/TB.jl b/src/TB.jl index 8200eb1e..557b9ade 100644 --- a/src/TB.jl +++ b/src/TB.jl @@ -4633,7 +4633,7 @@ function go_eig_sym_old(grid, nspin, nspin_ham, VALS, VALS0, VECTS, sk3, hk3, h1 # hermS = Hermitian(zeros(Complex{Float64}, size(h1)[1], size(h1)[1])) - @inbounds @fastmath @threads for c = 1:nk_red + @time @inbounds @fastmath @threads for c = 1:nk_red id = threadid() k1,k2,k3 = grid_ind[c,:] @@ -4715,8 +4715,8 @@ function go_eig_sym(grid, nspin, nspin_ham, VALS, VALS0, VECTS, sk3, hk3, h1, h1 # hermH = Hermitian(zeros(Complex{Float64}, size(h1)[1], size(h1)[1])) # hermS = Hermitian(zeros(Complex{Float64}, size(h1)[1], size(h1)[1])) - - @inbounds @fastmath @threads for c = 1:nk_red + println("blah") + @time for c = 1:nk_red #@inbounds @fastmath @threads id = threadid() k1,k2,k3 = grid_ind[c,:] @@ -4745,7 +4745,7 @@ function go_eig_sym(grid, nspin, nspin_ham, VALS, VALS0, VECTS, sk3, hk3, h1, h1 # HK[spin, :,:,c] = hk[:,:, id] #hk[:,:,id] .= 0.5*( (@view hk[:,:,id]) .+ (@view hk[:,:,id])') - try + @time try #hermH[:,:] = (@view hk[:,:,id][:,:]) #hermS[:,:] = (@view sk[:,:,id][:,:]) vals[:,id], vects[:,:,id] = eigen( Hermitian( hk[:,:,id][:,:]), Hermitian( sk[:,:,id][:,:])) @@ -4769,6 +4769,7 @@ function go_eig_sym(grid, nspin, nspin_ham, VALS, VALS0, VECTS, sk3, hk3, h1, h1 error_flag = true end + @time begin VALS[c,:, spin] .= real.(vals[:,id]) # VALS0[c,:, spin] .= real.(diag(vects'*hk0[:,:,id]*vects)) @@ -4778,7 +4779,7 @@ function go_eig_sym(grid, nspin, nspin_ham, VALS, VALS0, VECTS, sk3, hk3, h1, h1 # println() # end VECTS[:,:, c, spin] .= vects[:,:,id] - + end end end