PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-26 15:12:19 +02:00
Code Releases Activity

Fix radix sort

Browse Source
This commit is contained in:
Anthony Scemama 2022-11-23 12:14:33 +01:00
parent dddd409008
commit bec30cc258
2 changed files with 7 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/determinants/spindeterminants.irp.f
View File

@ -585,7 +585,7 @@ END_PROVIDER
enddo
!$OMP ENDDO
!$OMP END PARALLEL
call i8radix_sort(to_sort, psi_bilinear_matrix_transp_order, N_det,-1)
call i8sort(to_sort, psi_bilinear_matrix_transp_order, N_det)
call iset_order(psi_bilinear_matrix_transp_rows,psi_bilinear_matrix_transp_order,N_det)
call iset_order(psi_bilinear_matrix_transp_columns,psi_bilinear_matrix_transp_order,N_det)
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(l)

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)