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quick update lappy
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kfgarrity committed Mar 1, 2024
1 parent 0df09cb commit 46e183e
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Showing 3 changed files with 5 additions and 5 deletions.
2 changes: 1 addition & 1 deletion src/Dist.jl
Original file line number Diff line number Diff line change
Expand Up @@ -1409,7 +1409,7 @@ function distances_etc_3bdy_parallel_LV(crys, cutoff=missing, cutoff2=missing; v

for a = 1:crys.nat
for b = 1:crys.nat
found_arr_TT[:,:,:] = found_arr_TT[:,:,:] .|| (dist_TT[:,:,:,a,b,1] .< cutoff_arr[a,b,1])
found_arr_TT[:,:,:] = found_arr_TT[:,:,:] .| (dist_TT[:,:,:,a,b,1] .< cutoff_arr[a,b,1])
for r1 = eachindex(rf1)
for r2 = eachindex(rf2)
for r3 = eachindex(rf3)
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4 changes: 2 additions & 2 deletions src/Force_Stress.jl
Original file line number Diff line number Diff line change
Expand Up @@ -608,7 +608,7 @@ function get_energy_force_stress_fft(tbc::tb_crys, database; do_scf=false, smear

#println("shrink")
begin
ht = (abs.(tbc.tb.H[1,:,:,:]) .> 1e-7) .|| (abs.(tbc.tb.S) .> 1e-7)
ht = (abs.(tbc.tb.H[1,:,:,:]) .> 1e-7) .| (abs.(tbc.tb.S) .> 1e-7)
num_nonzero = sum(ht)

nz_arr = zeros(Int64, num_nonzero)
Expand Down Expand Up @@ -962,7 +962,7 @@ function get_energy_force_stress_fft_LV(tbc::tb_crys, database; do_scf=false, sm

#println("shrink")
begin
ht = (abs.(tbc.tb.H[1,:,:,:]) .> 1e-7) .|| (abs.(tbc.tb.S) .> 1e-7)
ht = (abs.(tbc.tb.H[1,:,:,:]) .> 1e-7) .| (abs.(tbc.tb.S) .> 1e-7)
num_nonzero = sum(ht)

nz_arr = zeros(Int64, num_nonzero)
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4 changes: 2 additions & 2 deletions src/Force_Stress_sym.jl
Original file line number Diff line number Diff line change
Expand Up @@ -98,7 +98,7 @@ function get_energy_force_stress_fft_LV_sym(tbc::tb_crys, database; do_scf=false

#println("shrink")
begin
ht = (abs.(tbc.tb.H[1,:,:,:]) .> 1e-7) .|| (abs.(tbc.tb.S) .> 1e-7)
ht = (abs.(tbc.tb.H[1,:,:,:]) .> 1e-7) .| (abs.(tbc.tb.S) .> 1e-7)
num_nonzero = sum(ht)

nz_arr = zeros(Int64, num_nonzero)
Expand Down Expand Up @@ -953,7 +953,7 @@ function get_energy_force_stress_fft_LV_sym_SINGLE(tbc::tb_crys, database; do_sc

#println("shrink")
begin
ht = (abs.(tbc.tb.H[1,:,:,:]) .> 1e-7) .|| (abs.(tbc.tb.S) .> 1e-7)
ht = (abs.(tbc.tb.H[1,:,:,:]) .> 1e-7) .| (abs.(tbc.tb.S) .> 1e-7)
num_nonzero = sum(ht)

nz_arr = zeros(Int64, num_nonzero)
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