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Put mo_integrals_cache_shift in EZFIO

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This commit is contained in:
Anthony Scemama 2024-06-13 14:54:32 +02:00
parent acc0b97fba
commit 70317b2a15
2 changed files with 26 additions and 39 deletions
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6
src/mo_two_e_ints/EZFIO.cfg
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@ -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 | <ij|kl> | < `mo_integrals_threshold` then <ij|kl> is zero

59
src/mo_two_e_ints/map_integrals.irp.f
View File

@ -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 <ij|kl> 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