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Accelerated cache

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This commit is contained in:
Anthony Scemama 2024-06-11 14:38:50 +02:00
parent 82654efdf9
commit 90c3db3103
4 changed files with 128 additions and 221 deletions
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2
src/mo_two_e_ints/cholesky.irp.f
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@ -4,7 +4,7 @@ BEGIN_PROVIDER [ logical, do_mo_cholesky ]
! If True, use Cholesky vectors for MO integrals ! If True, use Cholesky vectors for MO integrals
END_DOC END_DOC
do_mo_cholesky = do_ao_cholesky do_mo_cholesky = do_ao_cholesky
do_mo_cholesky = .False. ! do_mo_cholesky = .False.
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, cholesky_mo_num ] BEGIN_PROVIDER [ integer, cholesky_mo_num ]

180
src/mo_two_e_ints/four_idx_novvvv.irp.f
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@ -1,180 +0,0 @@
BEGIN_PROVIDER [ double precision, mo_coef_novirt, (ao_num,n_core_inact_act_orb) ]
implicit none
BEGIN_DOC
! MO coefficients without virtual MOs
END_DOC
integer :: j,jj
do j=1,n_core_inact_act_orb
jj = list_core_inact_act(j)
mo_coef_novirt(:,j) = mo_coef(:,jj)
enddo
END_PROVIDER
subroutine ao_to_mo_novirt(A_ao,LDA_ao,A_mo,LDA_mo)
implicit none
BEGIN_DOC
! Transform A from the |AO| basis to the |MO| basis excluding virtuals
!
! $C^\dagger.A_{ao}.C$
END_DOC
integer, intent(in) :: LDA_ao,LDA_mo
double precision, intent(in) :: A_ao(LDA_ao,ao_num)
double precision, intent(out) :: A_mo(LDA_mo,n_core_inact_act_orb)
double precision, allocatable :: T(:,:)
allocate ( T(ao_num,n_core_inact_act_orb) )
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
call dgemm('N','N', ao_num, n_core_inact_act_orb, ao_num, &
1.d0, A_ao,LDA_ao, &
mo_coef_novirt, size(mo_coef_novirt,1), &
0.d0, T, size(T,1))
call dgemm('T','N', n_core_inact_act_orb, n_core_inact_act_orb, ao_num,&
1.d0, mo_coef_novirt,size(mo_coef_novirt,1), &
T, ao_num, &
0.d0, A_mo, size(A_mo,1))
deallocate(T)
end
subroutine four_idx_novvvv
print*,'********'
print*,'********'
print*,'********'
print*,'WARNING :: Using four_idx_novvvv, and we are not sure that this routine is not bugged ...'
print*,'********'
print*,'********'
print*,'********'
use map_module
implicit none
BEGIN_DOC
! Retransform MO integrals for next CAS-SCF step
END_DOC
print*,'Using partial transformation'
print*,'It will not transform all integrals with at least 3 indices within the virtuals'
integer :: i,j,k,l,n_integrals
double precision, allocatable :: f(:,:,:), f2(:,:,:), d(:,:), T(:,:,:,:), T2(:,:,:,:)
double precision, external :: get_ao_two_e_integral
integer(key_kind), allocatable :: idx(:)
real(integral_kind), allocatable :: values(:)
integer :: p,q,r,s
double precision :: c
allocate( T(n_core_inact_act_orb,n_core_inact_act_orb,ao_num,ao_num) , &
T2(n_core_inact_act_orb,n_core_inact_act_orb,ao_num,ao_num) )
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(mo_num,ao_num,T,n_core_inact_act_orb, mo_coef_transp, &
!$OMP mo_integrals_threshold,mo_coef,mo_integrals_map, &
!$OMP list_core_inact_act,T2,ao_integrals_map) &
!$OMP PRIVATE(i,j,k,l,p,q,r,s,idx,values,n_integrals, &
!$OMP f,f2,d,c)
allocate(f(ao_num,ao_num,ao_num), f2(ao_num,ao_num,ao_num), d(mo_num,mo_num), &
idx(mo_num*mo_num), values(mo_num*mo_num) )
! <aa|vv>
!$OMP DO
do s=1,ao_num
do r=1,ao_num
do q=1,ao_num
do p=1,r
f (p,q,r) = get_ao_two_e_integral(p,q,r,s,ao_integrals_map)
f (r,q,p) = f(p,q,r)
enddo
enddo
enddo
do r=1,ao_num
do q=1,ao_num
do p=1,ao_num
f2(p,q,r) = f(p,r,q)
enddo
enddo
enddo
! f (p,q,r) = <pq|rs>
! f2(p,q,r) = <pr|qs>
do r=1,ao_num
call ao_to_mo_novirt(f (1,1,r),size(f ,1),T (1,1,r,s),size(T,1))
call ao_to_mo_novirt(f2(1,1,r),size(f2,1),T2(1,1,r,s),size(T,1))
enddo
! T (i,j,p,q) = <ij|rs>
! T2(i,j,p,q) = <ir|js>
enddo
!$OMP END DO
!$OMP DO
do j=1,n_core_inact_act_orb
do i=1,n_core_inact_act_orb
do s=1,ao_num
do r=1,ao_num
f (r,s,1) = T (i,j,r,s)
f2(r,s,1) = T2(i,j,r,s)
enddo
enddo
call ao_to_mo(f ,size(f ,1),d,size(d,1))
n_integrals = 0
do l=1,mo_num
do k=1,mo_num
n_integrals+=1
call two_e_integrals_index(list_core_inact_act(i),list_core_inact_act(j),k,l,idx(n_integrals))
values(n_integrals) = d(k,l)
enddo
enddo
call map_append(mo_integrals_map, idx, values, n_integrals)
call ao_to_mo(f2,size(f2,1),d,size(d,1))
n_integrals = 0
do l=1,mo_num
do k=1,mo_num
n_integrals+=1
call two_e_integrals_index(list_core_inact_act(i),k,list_core_inact_act(j),l,idx(n_integrals))
values(n_integrals) = d(k,l)
enddo
enddo
call map_append(mo_integrals_map, idx, values, n_integrals)
enddo
enddo
!$OMP END DO
deallocate(f,f2,d,idx,values)
!$OMP END PARALLEL
deallocate(T,T2)
call map_sort(mo_integrals_map)
call map_unique(mo_integrals_map)
call map_shrink(mo_integrals_map,real(mo_integrals_threshold,integral_kind))
end
subroutine four_idx_novvvv2
use bitmasks
implicit none
integer :: i
integer(bit_kind) :: mask_ijkl(N_int,4)
print*, '<ix|ix>'
do i = 1,N_int
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
mask_ijkl(i,2) = full_ijkl_bitmask_4(i,1)
mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
mask_ijkl(i,4) = full_ijkl_bitmask_4(i,1)
enddo
call add_integrals_to_map(mask_ijkl)
print*, '<ii|vv>'
do i = 1,N_int
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
mask_ijkl(i,3) = virt_bitmask(i,1)
mask_ijkl(i,4) = virt_bitmask(i,1)
enddo
call add_integrals_to_map(mask_ijkl)
end

125
src/mo_two_e_ints/map_integrals.irp.f
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@ -48,6 +48,8 @@ end
mo_integrals_cache_shift = 7 ! 7 = log(128). Max 7 mo_integrals_cache_shift = 7 ! 7 = log(128). Max 7
endif endif
!mo_integrals_cache_shift = 2 ! 5 = log(32).
mo_integrals_cache_size = 2**mo_integrals_cache_shift mo_integrals_cache_size = 2**mo_integrals_cache_shift
mo_integrals_cache_min = max(1,elec_alpha_num - (mo_integrals_cache_size/2 - 1) ) mo_integrals_cache_min = max(1,elec_alpha_num - (mo_integrals_cache_size/2 - 1) )
@ -112,6 +114,24 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0:mo_integrals_cache_siz
END_PROVIDER END_PROVIDER
double precision function get_two_e_integral_cache(i,j,k,l)
use map_module
implicit none
BEGIN_DOC
! Returns one integral <ij|kl> in the MO basis taken from the cache
END_DOC
integer, intent(in) :: i,j,k,l
integer :: 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)
get_two_e_integral_cache = mo_integrals_cache(ii)
end
double precision function get_two_e_integral(i,j,k,l,map) double precision function get_two_e_integral(i,j,k,l,map)
use map_module use map_module
implicit none implicit none
@ -123,7 +143,6 @@ double precision function get_two_e_integral(i,j,k,l,map)
integer :: ii integer :: ii
type(map_type), intent(inout) :: map type(map_type), intent(inout) :: map
real(integral_kind) :: tmp 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
@ -145,13 +164,9 @@ double precision function get_two_e_integral(i,j,k,l,map)
ii = ior(ii, i-mo_integrals_cache_min) ii = ior(ii, i-mo_integrals_cache_min)
if (iand(ii, -mo_integrals_cache_size) == 0) then if (iand(ii, -mo_integrals_cache_size) == 0) then
! Integrals is in the cache
ii = l-mo_integrals_cache_min double precision, external :: get_two_e_integral_cache
ii = ior( shiftl(ii,mo_integrals_cache_shift), k-mo_integrals_cache_min) get_two_e_integral = get_two_e_integral_cache(i,j,k,l)
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)
get_two_e_integral = mo_integrals_cache(ii)
else else
@ -199,7 +214,6 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
double precision, intent(out) :: out_val(sze) double precision, intent(out) :: out_val(sze)
type(map_type), intent(inout) :: map type(map_type), intent(inout) :: map
integer :: i integer :: i
double precision, external :: get_two_e_integral
integer :: ii integer :: ii
real(integral_kind) :: tmp real(integral_kind) :: tmp
@ -256,13 +270,7 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
endif endif
call get_mo_two_e_integrals_cache(j,k,l,sze,out_val)
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)
out_val(mo_integrals_cache_min:mo_integrals_cache_max) = &
mo_integrals_cache(ii:ii+mo_integrals_cache_max-mo_integrals_cache_min)
if (mo_integrals_cache_max < mo_num) then if (mo_integrals_cache_max < mo_num) then
@ -333,6 +341,26 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
end end
subroutine get_mo_two_e_integrals_cache(j,k,l,sze,out_val)
use map_module
implicit none
BEGIN_DOC
! Returns multiple integrals <ij|kl> in the MO basis, all
! i for j,k,l fixed, all integrals from the cache
END_DOC
integer, intent(in) :: j,k,l, sze
double precision, intent(out) :: out_val(sze)
integer :: 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 = 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)
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)
use map_module use map_module
implicit none implicit none
@ -347,16 +375,32 @@ subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map)
integer :: j integer :: j
real(integral_kind), allocatable :: tmp_val(:) real(integral_kind), allocatable :: tmp_val(:)
if ( (mo_integrals_cache_min>1).or.(mo_integrals_cache_max<mo_num) ) then
if (do_mo_cholesky) then if (do_mo_cholesky) then
call dgemm('T', 'N', mo_num, mo_num, cholesky_mo_num, 1.d0, & call dgemm('T', 'N', mo_num, mo_num, cholesky_mo_num, 1.d0, &
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)
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)
enddo enddo
endif endif
else
double precision, external :: get_two_e_integral_cache
do j=1,sze
call get_mo_two_e_integrals_cache(j,k,l,sze,out_array(1,j))
enddo
endif
end end
subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map) subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
@ -373,6 +417,8 @@ 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 ( (mo_integrals_cache_min>1).or.(mo_integrals_cache_max<mo_num) ) then
if (do_mo_cholesky) then if (do_mo_cholesky) then
call dgemv('T', cholesky_mo_num, mo_num*mo_num, 1.d0, & call dgemv('T', cholesky_mo_num, mo_num*mo_num, 1.d0, &
@ -388,6 +434,15 @@ subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
endif endif
else
double precision, external :: get_two_e_integral_cache
do j=1,sze
call get_mo_two_e_integrals_cache(k,j,l,sze,out_array(1,j))
enddo
endif
end end
@ -406,6 +461,8 @@ subroutine get_mo_two_e_integrals_coulomb_ii(k,l,sze,out_val,map)
double precision, external :: get_two_e_integral double precision, external :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map PROVIDE mo_two_e_integrals_in_map
if ( (mo_integrals_cache_min>1).or.(mo_integrals_cache_max<mo_num) ) then
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, &
@ -416,11 +473,21 @@ subroutine get_mo_two_e_integrals_coulomb_ii(k,l,sze,out_val,map)
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(i,k,i,l,map)
enddo enddo
endif endif
else
double precision, external :: get_two_e_integral_cache
do i=1,sze
out_val(i) = get_two_e_integral_cache(i,k,i,l)
enddo
endif
end end
subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map) subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
@ -438,10 +505,34 @@ subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
double precision, external :: get_two_e_integral double precision, external :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map PROVIDE mo_two_e_integrals_in_map
if ( (mo_integrals_cache_min>1).or.(mo_integrals_cache_max<mo_num) ) then
if (do_mo_cholesky) then
double precision, external :: ddot
do i=1,sze do i=1,sze
out_val(i) = get_two_e_integral(k,i,i,l,map) out_val(i) = ddot(cholesky_mo_num, cholesky_mo_transp(1,i,k), 1, &
cholesky_mo_transp(1,i,l), 1)
enddo enddo
else
do i=1,sze
out_val(i) = get_two_e_integral(i,i,k,l,map)
enddo
endif
else
double precision, external :: get_two_e_integral_cache
do i=1,sze
out_val(i) = get_two_e_integral_cache(i,i,k,l)
enddo
endif
end end
BEGIN_PROVIDER [ logical, banned_excitation, (mo_num,mo_num) ] BEGIN_PROVIDER [ logical, banned_excitation, (mo_num,mo_num) ]

4
src/mo_two_e_ints/mo_bi_integrals.irp.f
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@ -15,10 +15,6 @@
! - All integrals are stored in the map or cache map ! - All integrals are stored in the map or cache map
! - 1,2,3-index arrays are built from the map ! - 1,2,3-index arrays are built from the map
! !
! TODO:
! - get_mo_integrals using cholesky
! - get_mo_integralss using cholesky
! - get_mo_integralss in PT2
subroutine mo_two_e_integrals_index(i,j,k,l,i1) subroutine mo_two_e_integrals_index(i,j,k,l,i1)
use map_module use map_module