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Cache map in integer*4

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Anthony Scemama 2024-06-11 11:53:11 +02:00
parent 10fb3a0636
commit 47b8070339
1 changed files with 145 additions and 62 deletions
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201
src/mo_two_e_ints/map_integrals.irp.f
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@ -34,28 +34,28 @@ end
BEGIN_PROVIDER [ integer*4, mo_integrals_cache_min ] BEGIN_PROVIDER [ integer*4, mo_integrals_cache_min ]
&BEGIN_PROVIDER [ integer*4, mo_integrals_cache_max ] &BEGIN_PROVIDER [ integer*4, mo_integrals_cache_max ]
&BEGIN_PROVIDER [ integer*8, mo_integrals_cache_min_8 ] &BEGIN_PROVIDER [ integer*4, mo_integrals_cache_shift]
&BEGIN_PROVIDER [ integer*8, mo_integrals_cache_max_8 ] &BEGIN_PROVIDER [ integer*4, mo_integrals_cache_size ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Min and max values of the MOs for which the integrals are in the cache ! Min and max values of the MOs for which the integrals are in the cache
END_DOC END_DOC
mo_integrals_cache_min_8 = max(1_8,elec_alpha_num - 63_8) mo_integrals_cache_shift = 7 ! 7 = log(128). Max 7
mo_integrals_cache_max_8 = min(int(mo_num,8),mo_integrals_cache_min_8+127_8) mo_integrals_cache_size = 2**mo_integrals_cache_shift
mo_integrals_cache_min = max(1,elec_alpha_num - 63)
mo_integrals_cache_max = min(mo_num,mo_integrals_cache_min+127) 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)
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:128_8*128_8*128_8*128_8) ] BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0:mo_integrals_cache_size**4) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Cache of MO integrals for fast access ! Cache of MO integrals for fast access
END_DOC END_DOC
PROVIDE mo_two_e_integrals_in_map PROVIDE mo_two_e_integrals_in_map
integer*8 :: i,j,k,l integer :: i,j,k,l
integer*4 :: i4,j4,k4,l4 integer :: ii
integer*8 :: ii
integer(key_kind) :: idx integer(key_kind) :: idx
real(integral_kind) :: integral real(integral_kind) :: integral
FREE ao_integrals_cache FREE ao_integrals_cache
@ -63,39 +63,36 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:128_8*128_8*128_8*12
call set_multiple_levels_omp(.False.) call set_multiple_levels_omp(.False.)
!$OMP PARALLEL DO PRIVATE (k,l,ii) !$OMP PARALLEL DO PRIVATE (k,l,ii)
do l=mo_integrals_cache_min_8,mo_integrals_cache_max_8 do l=mo_integrals_cache_min,mo_integrals_cache_max
do k=mo_integrals_cache_min_8,mo_integrals_cache_max_8 do k=mo_integrals_cache_min,mo_integrals_cache_max
ii = l-mo_integrals_cache_min_8 ii = l-mo_integrals_cache_min
ii = ior( shiftl(ii,7), k-mo_integrals_cache_min_8) ii = ior( shiftl(ii,mo_integrals_cache_shift), k-mo_integrals_cache_min)
ii = shiftl(ii,14) 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, & call dgemm('T','N', mo_integrals_cache_max-mo_integrals_cache_min+1, &
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_num, 1.d0, &
cholesky_mo_transp(1,mo_integrals_cache_min,k), cholesky_mo_num, & 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, & cholesky_mo_transp(1,mo_integrals_cache_min,l), cholesky_mo_num, 0.d0, &
mo_integrals_cache(ii), 128) mo_integrals_cache(ii), mo_integrals_cache_size)
enddo enddo
enddo enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
else else
!$OMP PARALLEL DO PRIVATE (i,j,k,l,i4,j4,k4,l4,idx,ii,integral) !$OMP PARALLEL DO PRIVATE (i,j,k,l,idx,ii,integral)
do l=mo_integrals_cache_min_8,mo_integrals_cache_max_8 do l=mo_integrals_cache_min,mo_integrals_cache_max
l4 = int(l,4) do k=mo_integrals_cache_min,mo_integrals_cache_max
do k=mo_integrals_cache_min_8,mo_integrals_cache_max_8 do j=mo_integrals_cache_min,mo_integrals_cache_max
k4 = int(k,4) do i=mo_integrals_cache_min,mo_integrals_cache_max
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 !DIR$ FORCEINLINE
call two_e_integrals_index(i4,j4,k4,l4,idx) call two_e_integrals_index(i,j,k,l,idx)
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
call map_get(mo_integrals_map,idx,integral) call map_get(mo_integrals_map,idx,integral)
ii = l-mo_integrals_cache_min_8 ii = l-mo_integrals_cache_min
ii = ior( shiftl(ii,7), k-mo_integrals_cache_min_8) ii = ior( shiftl(ii,mo_integrals_cache_shift), k-mo_integrals_cache_min)
ii = ior( shiftl(ii,7), j-mo_integrals_cache_min_8) ii = ior( shiftl(ii,mo_integrals_cache_shift), j-mo_integrals_cache_min)
ii = ior( shiftl(ii,7), i-mo_integrals_cache_min_8) ii = ior( shiftl(ii,mo_integrals_cache_shift), i-mo_integrals_cache_min)
mo_integrals_cache(ii) = integral mo_integrals_cache(ii) = integral
enddo enddo
enddo enddo
@ -116,7 +113,6 @@ double precision function get_two_e_integral(i,j,k,l,map)
integer, intent(in) :: i,j,k,l integer, intent(in) :: i,j,k,l
integer(key_kind) :: idx integer(key_kind) :: idx
integer :: ii integer :: ii
integer*8 :: ii_8
type(map_type), intent(inout) :: map type(map_type), intent(inout) :: map
real(integral_kind) :: tmp real(integral_kind) :: tmp
integer :: kk integer :: kk
@ -140,7 +136,7 @@ double precision function get_two_e_integral(i,j,k,l,map)
ii = ior(ii, j-mo_integrals_cache_min) ii = ior(ii, j-mo_integrals_cache_min)
ii = ior(ii, i-mo_integrals_cache_min) ii = ior(ii, i-mo_integrals_cache_min)
if (iand(ii, -128) /= 0) then if (iand(ii, -mo_integrals_cache_size) /= 0) then
! Integral is not in the cache ! Integral is not in the cache
if (do_mo_cholesky) then if (do_mo_cholesky) then
@ -161,11 +157,11 @@ double precision function get_two_e_integral(i,j,k,l,map)
else else
! Integrals is in the cache ! Integrals is in the cache
ii_8 = int(l,8)-mo_integrals_cache_min_8 ii = l-mo_integrals_cache_min
ii_8 = ior( shiftl(ii_8,7), int(k,8)-mo_integrals_cache_min_8) ii = ior( shiftl(ii,mo_integrals_cache_shift), k-mo_integrals_cache_min)
ii_8 = ior( shiftl(ii_8,7), int(j,8)-mo_integrals_cache_min_8) ii = ior( shiftl(ii,mo_integrals_cache_shift), j-mo_integrals_cache_min)
ii_8 = ior( shiftl(ii_8,7), int(i,8)-mo_integrals_cache_min_8) ii = ior( shiftl(ii,mo_integrals_cache_shift), i-mo_integrals_cache_min)
get_two_e_integral = mo_integrals_cache(ii_8) get_two_e_integral = mo_integrals_cache(ii)
endif endif
end end
@ -197,19 +193,12 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
integer :: i integer :: i
double precision, external :: get_two_e_integral double precision, external :: get_two_e_integral
integer :: ii, ii0 integer :: ii
integer*8 :: ii_8, ii0_8
real(integral_kind) :: tmp real(integral_kind) :: tmp
integer(key_kind) :: i1, idx integer(key_kind) :: i1, idx
integer(key_kind) :: p,q,r,s,i2 integer(key_kind) :: p,q,r,s,i2
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
!DEBUG
! do i=1,sze
! out_val(i) = get_two_e_integral(i,j,k,l,map)
! enddo
! return
!DEBUG
out_val(1:sze) = 0.d0 out_val(1:sze) = 0.d0
if (banned_excitation(j,l)) then if (banned_excitation(j,l)) then
@ -220,9 +209,10 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
ii0 = ior(ii0, k-mo_integrals_cache_min) ii0 = ior(ii0, k-mo_integrals_cache_min)
ii0 = ior(ii0, j-mo_integrals_cache_min) ii0 = ior(ii0, j-mo_integrals_cache_min)
ii0_8 = int(l,8)-mo_integrals_cache_min_8 integer :: ii0, ii0_8, ii_8
ii0_8 = ior( shiftl(ii0_8,7), int(k,8)-mo_integrals_cache_min_8) ii0_8 = l-mo_integrals_cache_min
ii0_8 = ior( shiftl(ii0_8,7), int(j,8)-mo_integrals_cache_min_8) ii0_8 = ior( shiftl(ii0_8,mo_integrals_cache_shift), k-mo_integrals_cache_min)
ii0_8 = ior( shiftl(ii0_8,mo_integrals_cache_shift), j-mo_integrals_cache_min)
q = min(j,l) q = min(j,l)
s = max(j,l) s = max(j,l)
@ -231,8 +221,8 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
do i=1,sze do i=1,sze
if (banned_excitation(i,k)) cycle if (banned_excitation(i,k)) cycle
ii = ior(ii0, i-mo_integrals_cache_min) ii = ior(ii0, i-mo_integrals_cache_min)
if (iand(ii, -128) == 0) then if (iand(ii, -mo_integrals_cache_size) == 0) then
ii_8 = ior( shiftl(ii0_8,7), int(i,8)-mo_integrals_cache_min_8) ii_8 = ior( shiftl(ii0_8,mo_integrals_cache_shift), i-mo_integrals_cache_min)
out_val(i) = mo_integrals_cache(ii_8) out_val(i) = mo_integrals_cache(ii_8)
else else
p = min(i,k) p = min(i,k)
@ -246,6 +236,93 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
out_val(i) = dble(tmp) out_val(i) = dble(tmp)
endif endif
enddo enddo
! if (banned_excitation(j,l)) then
! out_val(1:sze) = 0.d0
! return
! endif
!
! if (mo_integrals_cache_min > 1) then
!
! if (do_mo_cholesky) then
!
! call dgemv('T', cholesky_mo_num, mo_integrals_cache_min-1, 1.d0, &
! cholesky_mo_transp(1,1,k), cholesky_mo_num, &
! cholesky_mo_transp(1,j,l), 1, 0.d0, &
! out_val, 1)
!
! else
!
! q = min(j,l)
! s = max(j,l)
! q = q+shiftr(s*s-s,1)
!
! do i=1,mo_integrals_cache_min-1
! if (banned_excitation(i,k)) then
! out_val(i) = 0.d0
! cycle
! endif
! p = min(i,k)
! r = max(i,k)
! p = p+shiftr(r*r-r,1)
! i1 = min(p,q)
! i2 = max(p,q)
! idx = i1+shiftr(i2*i2-i2,1)
! !DIR$ FORCEINLINE
! call map_get(map,idx,tmp)
! out_val(i) = dble(tmp)
! enddo
!
! endif
!
! endif
!
!
! 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 = shiftl(ii, mo_integrals_cache_shift)
! do i=mo_integrals_cache_min, mo_integrals_cache_max
! ii = ii+1
! out_val(i) = mo_integrals_cache(ii)
! enddo
!
!
! if (mo_integrals_cache_max < mo_num) then
!
! if (do_mo_cholesky) then
!
! call dgemv('T', cholesky_mo_num, mo_num-mo_integrals_cache_max, 1.d0, &
! cholesky_mo_transp(1,mo_integrals_cache_max+1,k), cholesky_mo_num, &
! cholesky_mo_transp(1,j,l), 1, 0.d0, &
! out_val(mo_integrals_cache_max+1), 1)
!
! else
!
! q = min(j,l)
! s = max(j,l)
! q = q+shiftr(s*s-s,1)
!
! do i=mo_integrals_cache_max+1,mo_num
! if (banned_excitation(i,k)) then
! out_val(i) = 0.d0
! cycle
! endif
! p = min(i,k)
! r = max(i,k)
! p = p+shiftr(r*r-r,1)
! i1 = min(p,q)
! i2 = max(p,q)
! idx = i1+shiftr(i2*i2-i2,1)
! !DIR$ FORCEINLINE
! call map_get(map,idx,tmp)
! out_val(i) = dble(tmp)
! enddo
!
! endif
!
! endif
end end
subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map) subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map)
@ -267,15 +344,6 @@ subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map)
cholesky_mo_transp(1,1,k), cholesky_mo_num, & cholesky_mo_transp(1,1,k), cholesky_mo_num, &
cholesky_mo_transp(1,1,l), cholesky_mo_num, 0.d0, & cholesky_mo_transp(1,1,l), cholesky_mo_num, 0.d0, &
out_array, sze) out_array, sze)
! integer :: i
! do j=1,mo_num
! do i=1,mo_num
! double precision, external :: get_two_e_integral
! print *, i, j, real(out_array(i,j)), real(get_two_e_integral(i,j,k,l,map))
! enddo
! enddo
! print *, irp_here
! pause
else else
do j=1,sze do j=1,sze
call get_mo_two_e_integrals(j,k,l,sze,out_array(1,j),map) call get_mo_two_e_integrals(j,k,l,sze,out_array(1,j),map)
@ -297,10 +365,21 @@ subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
integer :: j integer :: j
PROVIDE mo_two_e_integrals_in_map PROVIDE mo_two_e_integrals_in_map
if (do_mo_cholesky) then
call dgemv('T', cholesky_mo_num, mo_num*mo_num, 1.d0, &
cholesky_mo_transp(1,1,1), cholesky_mo_num, &
cholesky_mo_transp(1,k,l), 1, 0.d0, &
out_array, 1)
else
do j=1,sze do j=1,sze
call get_mo_two_e_integrals(k,j,l,sze,out_array(1,j),map) call get_mo_two_e_integrals(k,j,l,sze,out_array(1,j),map)
enddo enddo
endif
end end
@ -320,14 +399,18 @@ subroutine get_mo_two_e_integrals_coulomb_ii(k,l,sze,out_val,map)
PROVIDE mo_two_e_integrals_in_map PROVIDE mo_two_e_integrals_in_map
if (do_mo_cholesky) then if (do_mo_cholesky) then
call dgemv('T', cholesky_mo_num, mo_num, 1.d0, & call dgemv('T', cholesky_mo_num, mo_num, 1.d0, &
cholesky_mo_transp(1,1,1), cholesky_mo_num*(mo_num+1), & cholesky_mo_transp(1,1,1), cholesky_mo_num*(mo_num+1), &
cholesky_mo_transp(1,k,l), 1, 0.d0, & cholesky_mo_transp(1,k,l), 1, 0.d0, &
out_val, 1) out_val, 1)
else else
do i=1,sze do i=1,sze
out_val(i) = get_two_e_integral(k,i,l,i,map) out_val(i) = get_two_e_integral(k,i,l,i,map)
enddo enddo
endif endif
end end