quick update raritan

usnistgov · Sep 17, 2024 · 50b9307 · 50b9307
1 parent c5c5061
commit 50b9307
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Showing 2 changed files with 9 additions and 9 deletions.
diff --git a/src/SCF.jl b/src/SCF.jl
@@ -572,13 +572,13 @@ Solve for scf energy, also stores the updated electron density and h1 inside the
             push!(rho_in, e_denA)
 #            println("iter $iter add rho_in $(length(rho_in))")            
             #println("calc_energy")
-            if use_sym
+@time             if use_sym
 #                println("hk3 ", size(hk3), " " , typeof(hk3))
 #                println("sk3 ", size(sk3), " " , typeof(sk3))
 #                println("nelec ", tbc.nelec)
 
 
-                energy_band , efermi, e_den_NEW, VECTS, VALS, error_flag = calc_energy_charge_fft_band2_sym(hk3, sk3, tbc.nelec, smearing=smearingA, h1=h1, h1spin = h1spin, DEN=DEN_w, VECTS=VECTS_w, SK = SK_w, nk_red=nk_red, grid_ind=grid_ind, kweights=kweights)
+               energy_band , efermi, e_den_NEW, VECTS, VALS, error_flag = calc_energy_charge_fft_band2_sym(hk3, sk3, tbc.nelec, smearing=smearingA, h1=h1, h1spin = h1spin, DEN=DEN_w, VECTS=VECTS_w, SK = SK_w, nk_red=nk_red, grid_ind=grid_ind, kweights=kweights)
 
 #                push!(DenMat, denmat)
 #                push!(HK, hk)

diff --git a/src/TB.jl b/src/TB.jl
@@ -4494,8 +4494,8 @@ end
 
 function calc_energy_charge_fft_band2_sym(hk3, sk3, nelec; smearing=0.01, h1 = missing, h1spin=missing, VECTS=missing, DEN=missing, SK = missing, nk_red=nk_red, grid_ind=[1 1 1], kweights = [2.0] )
 
-    #println("begin")
-    begin
+    println("begin")
+    @time begin
         thetype=typeof(real(sk3[1,1,1,1,1]))
 
         #     println("size ", size(hk3))
@@ -4568,13 +4568,13 @@ function calc_energy_charge_fft_band2_sym(hk3, sk3, nelec; smearing=0.01, h1 = m
     end
 
 
-    #println("go eig time")
-    go_eig_sym(grid, nspin,nspin_ham, VALS, VALS0, VECTS, sk3, hk3, h1, h1spin, SK, nk_red,grid_ind)
+    println("go eig time")
+    @time go_eig_sym(grid, nspin,nspin_ham, VALS, VALS0, VECTS, sk3, hk3, h1, h1spin, SK, nk_red,grid_ind)
 
 #    println("VALS ", VALS)
 #    println("VALS0 ", VALS0)
 
-    begin
+    @time begin
 
         if nelec > 1e-10
 #            println("VALS ", VALS[1,:,1])
@@ -4605,8 +4605,8 @@ function calc_energy_charge_fft_band2_sym(hk3, sk3, nelec; smearing=0.01, h1 = m
 
     #println("nelec $nelec")
 
-    #println("chargeden")
-    if nelec > 1e-10
+    println("chargeden")
+    @time if nelec > 1e-10
         chargeden = go_charge15_sym(VECTS, SK, occ, nspin, max_occ, rDEN, iDEN, rv, iv, nk_red,grid_ind, kweights)
     else
         chargeden = zeros(nspin, nwan)