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Use integer*8 in cholesky

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This commit is contained in:
Anthony Scemama 2024-05-31 20:50:30 +02:00
parent 0a3d462510
commit b743201efe
2 changed files with 109 additions and 63 deletions
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152
src/ao_two_e_ints/cholesky.irp.f
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@ -27,19 +27,22 @@ END_PROVIDER
! https://doi.org/10.1016/j.apnum.2011.10.001 : Page 4, Algorithm 1
END_DOC
integer :: rank, ndim
integer*8 :: ndim8
integer :: rank
double precision :: tau
double precision, pointer :: L(:,:), L_old(:,:)
double precision :: s
double precision, parameter :: dscale = 1.d0
double precision :: dscale
double precision, allocatable :: D(:), Delta(:,:), Ltmp_p(:,:), Ltmp_q(:,:)
integer, allocatable :: Lset(:), Dset(:), addr(:,:)
integer, allocatable :: addr1(:,:), addr2(:,:)
integer**, allocatable :: Lset(:), Dset(:), addr3(:,:)
logical, allocatable :: computed(:)
integer :: i,j,k,m,p,q, qj, dj, p2, q2
integer :: i,j,k,m,p,q, dj, p2, q2
integer*8 :: i8, j8, p8, qj8
integer :: N, np, nq
double precision :: Dmax, Dmin, Qmax, f
@ -47,15 +50,15 @@ END_PROVIDER
logical, external :: ao_two_e_integral_zero
double precision, external :: ao_two_e_integral
integer :: block_size, iblock, ierr
integer :: block_size, iblock
double precision :: mem
double precision, external :: memory_of_double, memory_of_int
double precision, external :: memory_of_double8, memory_of_int8
integer, external :: getUnitAndOpen
integer :: iunit
integer :: iunit, ierr
ndim = ao_num*ao_num
ndim8 = ao_num*ao_num*1_8
deallocate(cholesky_ao)
if (read_ao_cholesky) then
@ -83,13 +86,13 @@ END_PROVIDER
tau = ao_cholesky_threshold
mem = 6.d0 * memory_of_double(ndim) + 6.d0 * memory_of_int(ndim)
mem = 6.d0 * memory_of_double8(ndim8) + 6.d0 * memory_of_int8(ndim8)
call check_mem(mem, irp_here)
call print_memory_usage()
allocate(L(ndim,1))
!print *, 'allocate : (L(ndim,1))', memory_of_double(ndim)
allocate(L(ndim8,1))
print *, 'allocate : (L(ndim8,1))', memory_of_double8(ndim8)
print *, ''
print *, 'Cholesky decomposition of AO integrals'
@ -102,36 +105,36 @@ END_PROVIDER
rank = 0
allocate( D(ndim), Lset(ndim), Dset(ndim) )
allocate( addr(3,ndim) )
!print *, 'allocate : (D(ndim))', memory_of_int(ndim)
!print *, 'allocate : (Lset(ndim))', memory_of_int(ndim)
!print *, 'allocate : (Dset(ndim))', memory_of_int(ndim)
!print *, 'allocate : (3,addr(ndim))', memory_of_int(3*ndim)
allocate( D(ndim8), Lset(ndim8), Dset(ndim8) )
allocate( addr1(ndim8), addr2(ndim8), addr3(ndim8), )
print *, 'allocate : (D(ndim8))', memory_of_int8(ndim8)
print *, 'allocate : (Lset(ndim8))', memory_of_int8(ndim8)
print *, 'allocate : (Dset(ndim8))', memory_of_int8(ndim8)
print *, 'allocate : (4,addr(ndim8))', memory_of_int8(4_8*ndim8)
! 1.
k=0
do j=1,ao_num
do i=1,ao_num
k = k+1
addr(1,k) = i
addr(2,k) = j
addr(3,k) = (i-1)*ao_num + j
addr1(k) = i
addr2(k) = j
addr3(k) = (i-1)*ao_num + j
enddo
enddo
if (do_direct_integrals) then
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i) SCHEDULE(guided)
do i=1,ndim
D(i) = ao_two_e_integral(addr(1,i), addr(2,i), &
addr(1,i), addr(2,i))
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(guided)
do i8=1,ndim8
D(i8) = ao_two_e_integral(addr1(i8), addr2(i8), &
addr1(i8), addr2(i8))
enddo
!$OMP END PARALLEL DO
else
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i) SCHEDULE(guided)
do i=1,ndim
D(i) = get_ao_two_e_integral(addr(1,i), addr(1,i), &
addr(2,i), addr(2,i), &
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i8) SCHEDULE(guided)
do i8=1,ndim8
D(i8) = get_ao_two_e_integral(addr1(i8), addr1(i8), &
addr2(i8), addr2(i8), &
ao_integrals_map)
enddo
!$OMP END PARALLEL DO
@ -140,12 +143,21 @@ END_PROVIDER
Dmax = maxval(D)
! 2.
np=0
do p=1,ndim
if ( dscale*dscale*Dmax*D(p) > tau*tau ) then
np = np+1
Lset(np) = p
endif
np = huge(1_4)
dscale = 1.d0
do while (np == huge(1_4))
np=0
do p8=1,ndim8
if ( dscale*dscale*Dmax*D(p8) > tau*tau ) then
np = np+1
Lset(np) = p8
if (np == huge(1_4)) then
! Overflow detected
dscale = dscale*0.5d0
exit
endif
endif
enddo
enddo
! 3.
@ -155,7 +167,7 @@ END_PROVIDER
i = 0
! 5.
do while ( (Dmax > tau).and.(rank < ndim) )
do while ( (Dmax > tau).and.(rank < min(ndim8,huge(1_4)) )
! a.
i = i+1
@ -181,7 +193,8 @@ END_PROVIDER
call total_memory(mem)
mem = mem &
+ np*memory_of_double(nq) &! Delta(np,nq)
+ (rank+nq)* memory_of_double(ndim) &! L(ndim,rank+nq)
+ (rank+nq)* memory_of_double8(ndim8)
&! L(ndim8,rank+nq)
+ (np+nq)*memory_of_double(block_size) ! Ltmp_p(np,block_size) + Ltmp_q(nq,block_size)
if (mem > qp_max_mem) then
@ -205,19 +218,19 @@ END_PROVIDER
! d., e.
L_old => L
allocate(L(ndim,rank+nq), stat=ierr)
!print *, 'allocate : L(ndim,rank+nq)', memory_of_double(ndim*(rank+nq))
allocate(L(ndim8,rank+nq), stat=ierr)
print *, 'allocate : L(ndim8,rank+nq)', memory_of_double8(ndim8*(rank+nq))
if (ierr /= 0) then
call print_memory_usage()
print *, irp_here, ': allocation failed : (L(ndim,rank+nq))'
print *, irp_here, ': allocation failed : (L(ndim8,rank+nq))'
stop -1
endif
!$OMP PARALLEL DO PRIVATE(k,j)
do k=1,rank
do j=1,ndim
L(j,k) = L_old(j,k)
do j8=1,ndim8
L(j8,k) = L_old(j8,k)
enddo
enddo
!$OMP END PARALLEL DO
@ -225,7 +238,7 @@ END_PROVIDER
deallocate(L_old)
allocate(Delta(np,nq), stat=ierr)
!print *, 'allocate : Delta(np,nq)', memory_of_double(np*nq)
print *, 'allocate : Delta(np,nq)', memory_of_double8(np*nq*1_8)
if (ierr /= 0) then
call print_memory_usage()
@ -234,7 +247,7 @@ END_PROVIDER
endif
allocate(Ltmp_p(np,block_size), stat=ierr)
!print *, 'allocate : Ltmp_p(np,block_size)', memory_of_double(np*block_size)
print *, 'allocate : Ltmp_p(np,block_size)', memory_of_double8(np*block_size*1_8)
if (ierr /= 0) then
call print_memory_usage()
@ -243,7 +256,7 @@ END_PROVIDER
endif
allocate(Ltmp_q(nq,block_size), stat=ierr)
!print *, 'allocate : Ltmp_q(nq,block_size)', memory_of_double(nq*block_size)
print *, 'allocate : Ltmp_q(nq,block_size)', memory_of_double8(nq*block_size*1_8)
if (ierr /= 0) then
call print_memory_usage()
@ -253,8 +266,9 @@ END_PROVIDER
allocate(computed(nq))
!print *, 'allocate : computed(nq)', memory_of_int(nq)
print *, 'allocate : computed(nq)', memory_of_int(nq)
print *, 'p1'
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(k,p,q,j)
!$OMP DO
@ -296,7 +310,7 @@ END_PROVIDER
iblock = 0
do j=1,nq
if ( (Qmax <= Dmin).or.(N+j > ndim) ) exit
if ( (Qmax <= Dmin).or.(N+j*1_8 > ndim8) ) exit
! i.
rank = N+j
@ -308,28 +322,28 @@ END_PROVIDER
! ii.
do dj=1,nq
qj = Dset(dj)
if (D(qj) == Qmax) then
qj8 = Dset(dj)
if (D(qj8) == Qmax) then
exit
endif
enddo
L(1:ndim, rank) = 0.d0
L(1:ndim8, rank) = 0.d0
if (.not.computed(dj)) then
m = dj
!$OMP PARALLEL DO PRIVATE(k) SCHEDULE(guided)
do k=np,1,-1
if (.not.ao_two_e_integral_zero( addr(1,Lset(k)), addr(1,Dset(m)),&
addr(2,Lset(k)), addr(2,Dset(m)) ) ) then
if (.not.ao_two_e_integral_zero( addr1(Lset(k)), addr1(Dset(m)),&
addr2(Lset(k)), addr2(Dset(m)) ) ) then
if (do_direct_integrals) then
Delta(k,m) = Delta(k,m) + &
ao_two_e_integral(addr(1,Lset(k)), addr(2,Lset(k)),&
addr(1,Dset(m)), addr(2,Dset(m)))
ao_two_e_integral(addr1(Lset(k)), addr2(Lset(k)),&
addr1(Dset(m)), addr2(Dset(m)))
else
Delta(k,m) = Delta(k,m) + &
get_ao_two_e_integral( addr(1,Lset(k)), addr(1,Dset(m)),&
addr(2,Lset(k)), addr(2,Dset(m)), ao_integrals_map)
get_ao_two_e_integral( addr1(Lset(k)), addr1(Dset(m)),&
addr2(Lset(k)), addr2(Dset(m)), ao_integrals_map)
endif
endif
enddo
@ -391,18 +405,28 @@ END_PROVIDER
Dmax = max(Dmax, D(Lset(p)))
enddo
np=0
do p=1,ndim
if ( dscale*dscale*Dmax*D(p) > tau*tau ) then
np = np+1
Lset(np) = p
endif
np = huge(1_4)
dscale = 1.d0
do while (np == huge(1_4))
np=0
do p8=1,ndim8
if ( dscale*dscale*Dmax*D(p8) > tau*tau ) then
np = np+1
Lset(np) = p8
if (np == huge(1_4)) then
! Overflow detected
dscale = dscale*0.5d0
exit
endif
endif
enddo
enddo
enddo
allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr)
!print *, 'allocate : cholesky_ao(ao_num,ao_num,rank)', ao_num*ao_num*(rank*1_8) * 8_8 / 1024_8**3
print *, 'allocate : cholesky_ao(ao_num,ao_num,rank)', memory_of_double8(ao_num*ao_num*rank*1_8)
if (ierr /= 0) then
call print_memory_usage()
@ -411,7 +435,9 @@ END_PROVIDER
endif
!$OMP PARALLEL DO PRIVATE(k)
do k=1,rank
call dcopy(ndim, L(1,k), 1, cholesky_ao(1,1,k), 1)
do j=1,ao_num
call dcopy(ao_num, L((j-1)*ao_num+1,k), 1, cholesky_ao(1,j,k), 1)
enddo
enddo
!$OMP END PARALLEL DO
deallocate(L)

20
src/utils/memory.irp.f
View File

@ -79,6 +79,26 @@ IRP_ENDIF
call unlock_io()
end function
double precision function memory_of_double8(n)
implicit none
BEGIN_DOC
! Computes the memory required for n double precision elements in gigabytes.
END_DOC
integer*8, intent(in) :: n
double precision, parameter :: f = 8.d0 / (1024.d0*1024.d0*1024.d0)
memory_of_double8 = dble(n) * f
end function
double precision function memory_of_int8(n)
implicit none
BEGIN_DOC
! Computes the memory required for n double precision elements in gigabytes.
END_DOC
integer*8, intent(in) :: n
double precision, parameter :: f = 4.d0 / (1024.d0*1024.d0*1024.d0)
memory_of_int8 = dble(n) * f
end function
double precision function memory_of_double(n)
implicit none
BEGIN_DOC