diff --git a/src/mo_two_e_ints/map_integrals.irp.f b/src/mo_two_e_ints/map_integrals.irp.f index 290fdeab..e99e89fb 100644 --- a/src/mo_two_e_ints/map_integrals.irp.f +++ b/src/mo_two_e_ints/map_integrals.irp.f @@ -59,29 +59,50 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:128_8*128_8*128_8*12 integer(key_kind) :: idx real(integral_kind) :: integral FREE ao_integrals_cache - !$OMP PARALLEL DO PRIVATE (i,j,k,l,i4,j4,k4,l4,idx,ii,integral) - do l=mo_integrals_cache_min_8,mo_integrals_cache_max_8 - l4 = int(l,4) - do k=mo_integrals_cache_min_8,mo_integrals_cache_max_8 - k4 = int(k,4) - do j=mo_integrals_cache_min_8,mo_integrals_cache_max_8 - j4 = int(j,4) - do i=mo_integrals_cache_min_8,mo_integrals_cache_max_8 - i4 = int(i,4) - !DIR$ FORCEINLINE - call two_e_integrals_index(i4,j4,k4,l4,idx) - !DIR$ FORCEINLINE - call map_get(mo_integrals_map,idx,integral) + if (do_mo_cholesky) then + + call set_multiple_levels_omp(.False.) + !$OMP PARALLEL DO PRIVATE (k,l,ii) + do l=mo_integrals_cache_min_8,mo_integrals_cache_max_8 + do k=mo_integrals_cache_min_8,mo_integrals_cache_max_8 ii = l-mo_integrals_cache_min_8 ii = ior( shiftl(ii,7), k-mo_integrals_cache_min_8) - ii = ior( shiftl(ii,7), j-mo_integrals_cache_min_8) - ii = ior( shiftl(ii,7), i-mo_integrals_cache_min_8) - mo_integrals_cache(ii) = integral + ii = shiftl(ii,14) + call dgemm('T','N', mo_integrals_cache_max-mo_integrals_cache_min+1, & + mo_integrals_cache_max-mo_integrals_cache_min+1, & + cholesky_mo_num, 1.d0, & + cholesky_mo_transp(1,mo_integrals_cache_min,k), cholesky_mo_num, & + cholesky_mo_transp(1,mo_integrals_cache_min,l), cholesky_mo_num, 0.d0, & + mo_integrals_cache(ii), 128) + enddo + enddo + !$OMP END PARALLEL DO + + else + !$OMP PARALLEL DO PRIVATE (i,j,k,l,i4,j4,k4,l4,idx,ii,integral) + do l=mo_integrals_cache_min_8,mo_integrals_cache_max_8 + l4 = int(l,4) + do k=mo_integrals_cache_min_8,mo_integrals_cache_max_8 + k4 = int(k,4) + do j=mo_integrals_cache_min_8,mo_integrals_cache_max_8 + j4 = int(j,4) + do i=mo_integrals_cache_min_8,mo_integrals_cache_max_8 + i4 = int(i,4) + !DIR$ FORCEINLINE + call two_e_integrals_index(i4,j4,k4,l4,idx) + !DIR$ FORCEINLINE + call map_get(mo_integrals_map,idx,integral) + ii = l-mo_integrals_cache_min_8 + ii = ior( shiftl(ii,7), k-mo_integrals_cache_min_8) + ii = ior( shiftl(ii,7), j-mo_integrals_cache_min_8) + ii = ior( shiftl(ii,7), i-mo_integrals_cache_min_8) + mo_integrals_cache(ii) = integral + enddo enddo enddo enddo - enddo - !$OMP END PARALLEL DO + !$OMP END PARALLEL DO + endif END_PROVIDER @@ -100,7 +121,7 @@ double precision function get_two_e_integral(i,j,k,l,map) real(integral_kind) :: tmp integer :: kk - PROVIDE mo_two_e_integrals_in_map mo_integrals_cache do_mo_cholesky + PROVIDE mo_two_e_integrals_in_map mo_integrals_cache do_mo_cholesky if (use_banned_excitation) then if (banned_excitation(i,k)) then @@ -119,16 +140,13 @@ double precision function get_two_e_integral(i,j,k,l,map) ii = ior(ii, j-mo_integrals_cache_min) ii = ior(ii, i-mo_integrals_cache_min) -! if (iand(ii, -128) /= 0) then - if (.True.) then + if (iand(ii, -128) /= 0) then ! Integral is not in the cache if (do_mo_cholesky) then - get_two_e_integral = 0.d0 - do kk=1,cholesky_mo_num - get_two_e_integral = get_two_e_integral + cholesky_mo_transp(kk,i,k) * cholesky_mo_transp(kk,j,l) - enddo + double precision, external :: ddot + get_two_e_integral = ddot(cholesky_mo_num, cholesky_mo_transp(1,i,k), 1, cholesky_mo_transp(1,j,l), 1) else ! Integrals is in the map diff --git a/src/mo_two_e_ints/mo_bi_integrals.irp.f b/src/mo_two_e_ints/mo_bi_integrals.irp.f index d44bb38a..6079c9f7 100644 --- a/src/mo_two_e_ints/mo_bi_integrals.irp.f +++ b/src/mo_two_e_ints/mo_bi_integrals.irp.f @@ -16,7 +16,6 @@ ! - 1,2,3-index arrays are built from the map ! ! TODO: -! - build cache map from cholesky vectors ! - get_mo_integrals using cholesky ! - get_mo_integralss using cholesky ! - get_mo_integralss in PT2