diff --git a/src/mo_two_e_ints/EZFIO.cfg b/src/mo_two_e_ints/EZFIO.cfg index c967969f..da9d8fc9 100644 --- a/src/mo_two_e_ints/EZFIO.cfg +++ b/src/mo_two_e_ints/EZFIO.cfg @@ -10,6 +10,12 @@ doc: Read/Write |MO| integrals from/to disk [ Write | Read | None ] interface: ezfio,provider,ocaml default: None +[mo_integrals_cache_shift] +type: integer +doc: Adjusts the size of the MO integrals cache. 2: 2KB, 3: 32KB, 4: 512KB, 5: 8MB, 6: 128MB, 7: 2GB, 8: 32GB, 9: 512GB +interface: ezfio, provider, ocaml +default: 7 + [mo_integrals_threshold] type: Threshold doc: If | | < `mo_integrals_threshold` then is zero diff --git a/src/mo_two_e_ints/map_integrals.irp.f b/src/mo_two_e_ints/map_integrals.irp.f index 13fcc19a..168c34b4 100644 --- a/src/mo_two_e_ints/map_integrals.irp.f +++ b/src/mo_two_e_ints/map_integrals.irp.f @@ -34,38 +34,28 @@ end BEGIN_PROVIDER [ integer, mo_integrals_cache_min ] &BEGIN_PROVIDER [ integer, mo_integrals_cache_max ] -&BEGIN_PROVIDER [ integer, mo_integrals_cache_shift] &BEGIN_PROVIDER [ integer, mo_integrals_cache_size ] implicit none BEGIN_DOC ! Min and max values of the MOs for which the integrals are in the cache END_DOC - if (qp_max_mem < 1) then - mo_integrals_cache_shift = 5 ! 5 = log(32). - else if (qp_max_mem < 2) then - mo_integrals_cache_shift = 6 ! 6 = log(64). - else - mo_integrals_cache_shift = 7 ! 7 = log(128). Max 7 - endif -mo_integrals_cache_shift = 2 ! 5 = log(32). - - mo_integrals_cache_size = 2**mo_integrals_cache_shift + mo_integrals_cache_size = 2_8**mo_integrals_cache_shift mo_integrals_cache_min = max(1,elec_alpha_num - (mo_integrals_cache_size/2 - 1) ) mo_integrals_cache_max = min(mo_num, mo_integrals_cache_min + mo_integrals_cache_size - 1) -print *, 'mo_integrals_cache: (', mo_integrals_cache_min, ', ', mo_integrals_cache_max, ')' + print *, 'MO integrals cache: (', mo_integrals_cache_min, ', ', mo_integrals_cache_max, ')' END_PROVIDER -BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0:mo_integrals_cache_size**4) ] +BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:(1_8*mo_integrals_cache_size)**4) ] implicit none BEGIN_DOC ! Cache of MO integrals for fast access END_DOC PROVIDE mo_two_e_integrals_in_map integer :: i,j,k,l - integer :: ii + integer*8 :: ii integer(key_kind) :: idx real(integral_kind) :: integral FREE ao_integrals_cache @@ -75,8 +65,8 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0:mo_integrals_cache_siz !$OMP PARALLEL DO PRIVATE (k,l,ii) do l=mo_integrals_cache_min,mo_integrals_cache_max do k=mo_integrals_cache_min,mo_integrals_cache_max - ii = l-mo_integrals_cache_min - ii = ior( shiftl(ii,mo_integrals_cache_shift), k-mo_integrals_cache_min) + ii = int(l-mo_integrals_cache_min,8) + ii = ior( shiftl(ii,mo_integrals_cache_shift), int(k-mo_integrals_cache_min,8)) ii = shiftl(ii,mo_integrals_cache_shift) ii = shiftl(ii,mo_integrals_cache_shift) call dgemm('T','N', mo_integrals_cache_max-mo_integrals_cache_min+1, & @@ -99,10 +89,10 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0:mo_integrals_cache_siz call two_e_integrals_index(i,j,k,l,idx) !DIR$ FORCEINLINE call map_get(mo_integrals_map,idx,integral) - ii = l-mo_integrals_cache_min - ii = ior( shiftl(ii,mo_integrals_cache_shift), k-mo_integrals_cache_min) - ii = ior( shiftl(ii,mo_integrals_cache_shift), j-mo_integrals_cache_min) - ii = ior( shiftl(ii,mo_integrals_cache_shift), i-mo_integrals_cache_min) + ii = int(l-mo_integrals_cache_min,8) + ii = ior( shiftl(ii,mo_integrals_cache_shift), int(k-mo_integrals_cache_min,8)) + ii = ior( shiftl(ii,mo_integrals_cache_shift), int(j-mo_integrals_cache_min,8)) + ii = ior( shiftl(ii,mo_integrals_cache_shift), int(i-mo_integrals_cache_min,8)) mo_integrals_cache(ii) = integral enddo enddo @@ -121,12 +111,12 @@ double precision function get_two_e_integral_cache(i,j,k,l) ! Returns one integral in the MO basis taken from the cache END_DOC integer, intent(in) :: i,j,k,l - integer :: ii + integer*8 :: ii - ii = l-mo_integrals_cache_min - ii = ior( shiftl(ii,mo_integrals_cache_shift), k-mo_integrals_cache_min) - ii = ior( shiftl(ii,mo_integrals_cache_shift), j-mo_integrals_cache_min) - ii = ior( shiftl(ii,mo_integrals_cache_shift), i-mo_integrals_cache_min) + ii = int(l-mo_integrals_cache_min,8) + ii = ior( shiftl(ii,mo_integrals_cache_shift), int(k-mo_integrals_cache_min,8)) + ii = ior( shiftl(ii,mo_integrals_cache_shift), int(j-mo_integrals_cache_min,8)) + ii = ior( shiftl(ii,mo_integrals_cache_shift), int(i-mo_integrals_cache_min,8)) get_two_e_integral_cache = mo_integrals_cache(ii) end @@ -215,11 +205,6 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map) return endif ! -! if (do_mo_cholesky) then -! call get_from_mo_cholesky_caches(j,k,l,out_val) -! return -! endif - ii = l-mo_integrals_cache_min ii = ior(ii, k-mo_integrals_cache_min) ii = ior(ii, j-mo_integrals_cache_min) @@ -359,14 +344,14 @@ subroutine get_mo_two_e_integrals_cache(j,k,l,sze,out_val) END_DOC integer, intent(in) :: j,k,l, sze double precision, intent(out) :: out_val(sze) - integer :: ii + integer*8 :: ii - ii = l-mo_integrals_cache_min - ii = ior( shiftl(ii, mo_integrals_cache_shift), k-mo_integrals_cache_min) - ii = ior( shiftl(ii, mo_integrals_cache_shift), j-mo_integrals_cache_min) + ii = int(l-mo_integrals_cache_min,8) + ii = ior( shiftl(ii, mo_integrals_cache_shift), int(k-mo_integrals_cache_min,8)) + ii = ior( shiftl(ii, mo_integrals_cache_shift), int(j-mo_integrals_cache_min,8)) ii = shiftl(ii, mo_integrals_cache_shift) out_val(mo_integrals_cache_min:mo_integrals_cache_max) = & - mo_integrals_cache(ii:ii+mo_integrals_cache_max-mo_integrals_cache_min) + mo_integrals_cache(ii:ii+int(mo_integrals_cache_max-mo_integrals_cache_min,8)) end @@ -434,10 +419,6 @@ subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map) cholesky_mo_transp(1,1,1), cholesky_mo_num, & cholesky_mo_transp(1,k,l), 1, 0.d0, & out_array, 1) -! -! do j=1,sze -! call get_from_mo_cholesky_caches(k,j,l,out_array(1,j)) -! enddo else