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Accelerated PT2 by removing sort
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@ -258,8 +258,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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deallocate(exc_degree)
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nmax=k-1
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call isort_noidx(indices,nmax)
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! Start with 32 elements. Size will double along with the filtering.
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allocate(preinteresting(0:32), prefullinteresting(0:32), &
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interesting(0:32), fullinteresting(0:32))
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@ -77,7 +77,7 @@ function run_stoch() {
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@test "H2O" { # 11.3727s
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[[ -n $TRAVIS ]] && skip
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qp set_file h2o.ezfio
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run -76.2361605151999 5.e-4 100000
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run -76.2361605151999 2.e-3 100000
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}
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@test "ClO" { # 13.3755s
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@ -235,11 +235,11 @@ subroutine get_mo_two_e_integrals_erf_ij(k,l,sze,out_array,map)
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logical :: integral_is_in_map
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if (key_kind == 8) then
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call i8radix_sort(hash,iorder,kk,-1)
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call i8sort(hash,iorder,kk)
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else if (key_kind == 4) then
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call iradix_sort(hash,iorder,kk,-1)
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call isort(hash,iorder,kk)
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else if (key_kind == 2) then
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call i2radix_sort(hash,iorder,kk,-1)
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call i2sort(hash,iorder,kk)
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endif
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call map_get_many(mo_integrals_erf_map, hash, tmp_val, kk)
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@ -290,11 +290,11 @@ subroutine get_mo_two_e_integrals_erf_i1j1(k,l,sze,out_array,map)
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logical :: integral_is_in_map
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if (key_kind == 8) then
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call i8radix_sort(hash,iorder,kk,-1)
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call i8sort(hash,iorder,kk)
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else if (key_kind == 4) then
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call iradix_sort(hash,iorder,kk,-1)
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call isort(hash,iorder,kk)
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else if (key_kind == 2) then
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call i2radix_sort(hash,iorder,kk,-1)
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call i2sort(hash,iorder,kk)
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endif
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call map_get_many(mo_integrals_erf_map, hash, tmp_val, kk)
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