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Accelerated PT2 by removing sort
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This commit is contained in:
Anthony Scemama 2022-05-01 15:01:37 +02:00
parent f168b885db
commit be6c230f52
3 changed files with 7 additions and 9 deletions
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2
src/cipsi/selection.irp.f
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@ -258,8 +258,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
deallocate(exc_degree)
nmax=k-1
call isort_noidx(indices,nmax)
! Start with 32 elements. Size will double along with the filtering.
allocate(preinteresting(0:32), prefullinteresting(0:32), &
interesting(0:32), fullinteresting(0:32))

2
src/fci/40.fci.bats
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@ -77,7 +77,7 @@ function run_stoch() {
@test "H2O" { # 11.3727s
[[ -n $TRAVIS ]] && skip
qp set_file h2o.ezfio
run -76.2361605151999 5.e-4 100000
run -76.2361605151999 2.e-3 100000
}
@test "ClO" { # 13.3755s

12
src/mo_two_e_erf_ints/map_integrals_erf.irp.f
View File

@ -235,11 +235,11 @@ subroutine get_mo_two_e_integrals_erf_ij(k,l,sze,out_array,map)
logical :: integral_is_in_map
if (key_kind == 8) then
call i8radix_sort(hash,iorder,kk,-1)
call i8sort(hash,iorder,kk)
else if (key_kind == 4) then
call iradix_sort(hash,iorder,kk,-1)
call isort(hash,iorder,kk)
else if (key_kind == 2) then
call i2radix_sort(hash,iorder,kk,-1)
call i2sort(hash,iorder,kk)
endif
call map_get_many(mo_integrals_erf_map, hash, tmp_val, kk)
@ -290,11 +290,11 @@ subroutine get_mo_two_e_integrals_erf_i1j1(k,l,sze,out_array,map)
logical :: integral_is_in_map
if (key_kind == 8) then
call i8radix_sort(hash,iorder,kk,-1)
call i8sort(hash,iorder,kk)
else if (key_kind == 4) then
call iradix_sort(hash,iorder,kk,-1)
call isort(hash,iorder,kk)
else if (key_kind == 2) then
call i2radix_sort(hash,iorder,kk,-1)
call i2sort(hash,iorder,kk)
endif
call map_get_many(mo_integrals_erf_map, hash, tmp_val, kk)