diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index 7417dd05..ec60c606 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -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)) diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats index 23818f44..89c65c94 100644 --- a/src/fci/40.fci.bats +++ b/src/fci/40.fci.bats @@ -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 diff --git a/src/mo_two_e_erf_ints/map_integrals_erf.irp.f b/src/mo_two_e_erf_ints/map_integrals_erf.irp.f index 73050ec5..3405ec2b 100644 --- a/src/mo_two_e_erf_ints/map_integrals_erf.irp.f +++ b/src/mo_two_e_erf_ints/map_integrals_erf.irp.f @@ -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)