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Accelerated PT2-cholesky with dgemm

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This commit is contained in:
Anthony Scemama 2025-02-13 11:58:46 +01:00
parent eb6e1d4339
commit 70ad9f31b3
3 changed files with 54 additions and 16 deletions
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2
external/ezfio vendored

@ -1 +1 @@
Subproject commit d02132ea79217c16fd24242e8f8b8a6c3ff68091
Subproject commit dba01c4fe0ff7b84c5ecfb1c7c77ec68781311b3

28
src/cipsi/selection.irp.f
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@ -1478,17 +1478,21 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
integer, parameter :: bant=1
double precision, allocatable :: hij_cache1(:), hij_cache2(:)
allocate (hij_cache1(mo_num),hij_cache2(mo_num))
! double precision, allocatable :: hij_cache1(:), hij_cache2(:)
double precision, allocatable :: hij_cache1(:,:), hij_cache2(:,:)
! allocate (hij_cache1(mo_num),hij_cache2(mo_num))
PROVIDE mo_integrals_threshold
if(sp == 3) then ! AB
allocate(hij_cache1(mo_num,mo_num))
h1 = p(1,1)
h2 = p(1,2)
call get_mo_two_e_integrals_ij(h2,h1,mo_num,hij_cache1,mo_integrals_map)
do p1=1, mo_num
if(bannedOrb(p1, 1)) cycle
call get_mo_two_e_integrals(p1,h2,h1,mo_num,hij_cache1,mo_integrals_map)
do p2=1, mo_num
if(bannedOrb(p2,2)) cycle
if(banned(p1, p2, bant)) cycle ! rentable?
@ -1497,7 +1501,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
call i_h_j(gen, det, N_int, hij)
else
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
hij = hij_cache1(p2) * phase
hij = hij_cache1(p2,p1) * phase
end if
if (dabs(hij) < mo_integrals_threshold) cycle
!DIR$ LOOP COUNT AVG(4)
@ -1507,13 +1511,18 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
end do
end do
deallocate(hij_cache1)
else ! AA BB
allocate(hij_cache1(mo_num,mo_num),hij_cache2(mo_num,mo_num))
p1 = p(1,sp)
p2 = p(2,sp)
call get_mo_two_e_integrals_ij(p2,p1,mo_num,hij_cache1,mo_integrals_map)
call get_mo_two_e_integrals_ij(p1,p2,mo_num,hij_cache2,mo_integrals_map)
do puti=1, mo_num
if (bannedOrb(puti, sp)) cycle
call get_mo_two_e_integrals(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map)
call get_mo_two_e_integrals(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map)
do putj=puti+1, mo_num
if(bannedOrb(putj, sp)) cycle
if(banned(puti, putj, bant)) cycle ! rentable?
@ -1522,7 +1531,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
call i_h_j(gen, det, N_int, hij)
if (dabs(hij) < mo_integrals_threshold) cycle
else
hij = hij_cache1(putj) - hij_cache2(putj)
hij = hij_cache1(putj,puti) - hij_cache2(putj,puti)
if (dabs(hij) < mo_integrals_threshold) cycle
hij = hij * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
end if
@ -1532,9 +1541,12 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
enddo
end do
end do
deallocate(hij_cache1,hij_cache2)
end if
deallocate(hij_cache1,hij_cache2)
! deallocate(hij_cache1,hij_cache2)
end

40
src/mo_two_e_ints/map_integrals.irp.f
View File

@ -262,8 +262,14 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
out_val, 1)
else
integer :: isplit
out_val = 0.d0
do isplit=1,4
call sgemv('T', cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), &
mo_integrals_cache_min-1, 1., &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),j,l), 1, 0., &
out_val_sp, 1)
out_val(1:mo_integrals_cache_min-1) += out_val_sp(1:mo_integrals_cache_min-1)
out_val(1:mo_integrals_cache_min-1) = out_val_sp(1:mo_integrals_cache_min-1)
do isplit=2,4
call sgemv('T', cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), &
mo_integrals_cache_min-1, 1., &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, &
@ -442,16 +448,36 @@ subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map)
double precision, intent(out) :: out_array(sze,sze)
type(map_type), intent(inout) :: map
integer :: j
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
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,l), cholesky_mo_num, 0.d0, &
out_array, sze)
if (mo_cholesky_double) then
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,l), cholesky_mo_num, 0.d0, &
out_array, sze)
else
integer :: isplit
double precision, allocatable :: out_array_sp(:,:)
allocate(out_array_sp(sze,sze))
call sgemm('T', 'N', mo_num, mo_num, &
cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), 1.d0, &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,l), cholesky_mo_num, 0.d0, &
out_array_sp, sze)
out_array(1:sze,1:sze) = out_array_sp(1:sze,1:sze)
do isplit=2,4
call sgemm('T', 'N', mo_num, mo_num, &
cholesky_mo_num_split(isplit+1) - cholesky_mo_num_split(isplit), 1.d0, &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,k), cholesky_mo_num, &
cholesky_mo_transp_sp(cholesky_mo_num_split(isplit),1,l), cholesky_mo_num, 0.d0, &
out_array_sp, sze)
out_array(1:sze,1:sze) = out_array(1:sze,1:sze) + out_array_sp(1:sze,1:sze)
enddo
deallocate(out_array_sp)
endif
else