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I/O in Cholesky

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This commit is contained in:
Anthony Scemama 2023-07-11 17:31:58 +02:00
parent 64ee4eab75
commit 8c65e01eed
4 changed files with 568 additions and 463 deletions
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6
src/ao_two_e_ints/EZFIO.cfg
View File

@ -4,6 +4,12 @@ doc: Read/Write |AO| integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[io_ao_cholesky]
type: Disk_access
doc: Read/Write |AO| integrals from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[ao_integrals_threshold]
type: Threshold
doc: If | (pq|rs) | < `ao_integrals_threshold` then (pq|rs) is zero

836
src/ao_two_e_ints/cholesky.irp.f
View File

@ -14,412 +14,438 @@ BEGIN_PROVIDER [ double precision, cholesky_ao_transp, (cholesky_ao_num, ao_num,
END_PROVIDER
BEGIN_PROVIDER [ integer, cholesky_ao_num ]
BEGIN_PROVIDER [ integer, cholesky_ao_num ]
&BEGIN_PROVIDER [ double precision, cholesky_ao, (ao_num, ao_num, 1) ]
implicit none
BEGIN_DOC
! Cholesky vectors in AO basis: (ik|a):
! <ij|kl> = (ik|jl) = sum_a (ik|a).(a|jl)
!
! Last dimension of cholesky_ao is cholesky_ao_num
END_DOC
integer :: rank, ndim
double precision :: tau
double precision, pointer :: L(:,:), L_old(:,:)
double precision :: s
double precision, parameter :: dscale = 1.d0
double precision, allocatable :: D(:), Delta(:,:), Ltmp_p(:,:), Ltmp_q(:,:)
integer, allocatable :: Lset(:), Dset(:), addr(:,:), LDmap(:), DLmap(:)
integer, allocatable :: Lset_rev(:), Dset_rev(:)
integer :: i,j,k,m,p,q, qj, dj, p2, q2
integer :: N, np, nq
double precision :: Dmax, Dmin, Qmax, f
double precision, external :: get_ao_two_e_integral
logical, external :: ao_two_e_integral_zero
double precision, external :: ao_two_e_integral
integer :: block_size, iblock, ierr
integer(omp_lock_kind), allocatable :: lock(:)
double precision :: rss
double precision, external :: memory_of_double, memory_of_int
PROVIDE nucl_coord
if (.not.do_direct_integrals) then
PROVIDE ao_two_e_integrals_in_map
endif
deallocate(cholesky_ao)
ndim = ao_num*ao_num
tau = ao_cholesky_threshold
rss = 6.d0 * memory_of_double(ndim) + &
6.d0 * memory_of_int(ndim)
call check_mem(rss, irp_here)
allocate(L(ndim,1))
print *, ''
print *, 'Cholesky decomposition of AO integrals'
print *, '======================================'
print *, ''
print *, '============ ============='
print *, ' Rank Threshold'
print *, '============ ============='
rank = 0
allocate( D(ndim), Lset(ndim), LDmap(ndim), DLmap(ndim), Dset(ndim) )
allocate( Lset_rev(ndim), Dset_rev(ndim), lock(ndim) )
allocate( addr(3,ndim) )
do k=1,ndim
call omp_init_lock(lock(k))
enddo
! 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
enddo
enddo
if (do_direct_integrals) then
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i)
do i=1,ndim
D(i) = ao_two_e_integral(addr(1,i), addr(2,i), &
addr(1,i), addr(2,i))
enddo
!$OMP END PARALLEL DO
else
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i) SCHEDULE(guided)
do i=1,ndim
D(i) = get_ao_two_e_integral(addr(1,i), addr(1,i), &
addr(2,i), addr(2,i), &
ao_integrals_map)
enddo
!$OMP END PARALLEL DO
endif
Dmax = maxval(D)
! 2.
np=0
Lset_rev = 0
do p=1,ndim
if ( dscale*dscale*Dmax*D(p) > tau*tau ) then
np = np+1
Lset(np) = p
Lset_rev(p) = np
endif
enddo
! 3.
N = 0
! 4.
i = 0
! 5.
do while ( (Dmax > tau).and.(rank < ndim) )
! a.
i = i+1
s = 0.1d0
! Inrease s until the arrays fit in memory
do
! b.
Dmin = max(s*Dmax,tau)
! c.
nq=0
LDmap = 0
DLmap = 0
Dset_rev = 0
do p=1,np
if ( D(Lset(p)) > Dmin ) then
nq = nq+1
Dset(nq) = Lset(p)
Dset_rev(Dset(nq)) = nq
LDmap(p) = nq
DLmap(nq) = p
endif
enddo
call resident_memory(rss)
rss = rss &
+ np*memory_of_double(nq) & ! Delta(np,nq)
+ (rank+nq)* memory_of_double(ndim) & ! L(ndim,rank+nq)
+ (np+nq)*memory_of_double(block_size) ! Ltmp_p(np,block_size)
! Ltmp_q(nq,block_size)
if (rss > qp_max_mem) then
s = s*2.d0
else
exit
endif
if ((s > 1.d0).or.(nq == 0)) then
print *, 'Not enough memory. Reduce cholesky threshold'
stop -1
endif
enddo
! d., e.
block_size = max(N,24)
L_old => L
allocate(L(ndim,rank+nq), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': allocation failed : (L(ndim,rank+nq))'
stop -1
endif
!$OMP PARALLEL DO PRIVATE(k)
do k=1,rank
L(:,k) = L_old(:,k)
enddo
!$OMP END PARALLEL DO
deallocate(L_old)
allocate(Delta(np,nq), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': allocation failed : (Delta(np,nq))'
stop -1
endif
allocate(Ltmp_p(np,block_size), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': allocation failed : (Ltmp_p(np,block_size))'
stop -1
endif
allocate(Ltmp_q(nq,block_size), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': allocation failed : (Ltmp_q(nq,block_size))'
stop -1
endif
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(m,k,p,q,j)
!$OMP DO
do q=1,nq
Delta(:,q) = 0.d0
enddo
!$OMP ENDDO NOWAIT
!$OMP DO
do k=1,N
do p=1,np
Ltmp_p(p,k) = L(Lset(p),k)
enddo
do q=1,nq
Ltmp_q(q,k) = L(Dset(q),k)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP BARRIER
!$OMP DO SCHEDULE(guided)
do m=1,nq
call omp_set_lock(lock(m))
do k=1,np
! Apply only to (k,m) pairs where k is not in Dset
if (LDmap(k) /= 0) cycle
q = Lset_rev(addr(3,Lset(k)))
if ((0 < q).and.(q < k)) cycle
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 (do_direct_integrals) then
Delta(k,m) = ao_two_e_integral(addr(1,Lset(k)), addr(2,Lset(k)), &
addr(1,Dset(m)), addr(2,Dset(m)))
else
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)
implicit none
BEGIN_DOC
! Cholesky vectors in AO basis: (ik|a):
! <ij|kl> = (ik|jl) = sum_a (ik|a).(a|jl)
!
! Last dimension of cholesky_ao is cholesky_ao_num
END_DOC
integer :: rank, ndim
double precision :: tau
double precision, pointer :: L(:,:), L_old(:,:)
double precision :: s
double precision, parameter :: dscale = 1.d0
double precision, allocatable :: D(:), Delta(:,:), Ltmp_p(:,:), Ltmp_q(:,:)
integer, allocatable :: Lset(:), Dset(:), addr(:,:), LDmap(:), DLmap(:)
integer, allocatable :: Lset_rev(:), Dset_rev(:)
integer :: i,j,k,m,p,q, qj, dj, p2, q2
integer :: N, np, nq
double precision :: Dmax, Dmin, Qmax, f
double precision, external :: get_ao_two_e_integral
logical, external :: ao_two_e_integral_zero
double precision, external :: ao_two_e_integral
integer :: block_size, iblock, ierr
integer(omp_lock_kind), allocatable :: lock(:)
double precision :: rss
double precision, external :: memory_of_double, memory_of_int
integer, external :: getUnitAndOpen
integer :: iunit
ndim = ao_num*ao_num
deallocate(cholesky_ao)
if (read_ao_cholesky) then
print *, 'Reading Cholesky vectors from disk...'
iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao', 'R')
read(iunit) rank
allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr)
read(iunit) cholesky_ao
close(iunit)
cholesky_ao_num = rank
else
PROVIDE nucl_coord
if (.not.do_direct_integrals) then
PROVIDE ao_two_e_integrals_in_map
endif
tau = ao_cholesky_threshold
rss = 6.d0 * memory_of_double(ndim) + &
6.d0 * memory_of_int(ndim)
call check_mem(rss, irp_here)
allocate(L(ndim,1))
print *, ''
print *, 'Cholesky decomposition of AO integrals'
print *, '======================================'
print *, ''
print *, '============ ============='
print *, ' Rank Threshold'
print *, '============ ============='
rank = 0
allocate( D(ndim), Lset(ndim), LDmap(ndim), DLmap(ndim), Dset(ndim) )
allocate( Lset_rev(ndim), Dset_rev(ndim), lock(ndim) )
allocate( addr(3,ndim) )
do k=1,ndim
call omp_init_lock(lock(k))
enddo
! 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
enddo
enddo
if (do_direct_integrals) then
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i)
do i=1,ndim
D(i) = ao_two_e_integral(addr(1,i), addr(2,i), &
addr(1,i), addr(2,i))
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), &
ao_integrals_map)
enddo
!$OMP END PARALLEL DO
endif
Dmax = maxval(D)
! 2.
np=0
Lset_rev = 0
do p=1,ndim
if ( dscale*dscale*Dmax*D(p) > tau*tau ) then
np = np+1
Lset(np) = p
Lset_rev(p) = np
endif
enddo
! 3.
N = 0
! 4.
i = 0
! 5.
do while ( (Dmax > tau).and.(rank < ndim) )
! a.
i = i+1
s = 0.1d0
! Inrease s until the arrays fit in memory
do while (.True.)
! b.
Dmin = max(s*Dmax,tau)
! c.
nq=0
LDmap = 0
DLmap = 0
Dset_rev = 0
do p=1,np
if ( D(Lset(p)) > Dmin ) then
nq = nq+1
Dset(nq) = Lset(p)
Dset_rev(Dset(nq)) = nq
LDmap(p) = nq
DLmap(nq) = p
endif
if (q /= 0) Delta(q,m) = Delta(k,m)
endif
enddo
j = Dset_rev(addr(3,Dset(m)))
if ((0 < j).and.(j < m)) then
call omp_unset_lock(lock(m))
cycle
endif
if ((j /= m).and.(j /= 0)) then
call omp_set_lock(lock(j))
endif
do k=1,nq
! Apply only to (k,m) pairs both in Dset
p = DLmap(k)
q = Lset_rev(addr(3,Dset(k)))
if ((0 < q).and.(q < p)) cycle
if (.not.ao_two_e_integral_zero( addr(1,Dset(k)), addr(1,Dset(m)), &
addr(2,Dset(k)), addr(2,Dset(m)) ) ) then
if (do_direct_integrals) then
Delta(p,m) = ao_two_e_integral(addr(1,Dset(k)), addr(2,Dset(k)), &
addr(1,Dset(m)), addr(2,Dset(m)))
else
Delta(p,m) = get_ao_two_e_integral( addr(1,Dset(k)), addr(1,Dset(m)), &
addr(2,Dset(k)), addr(2,Dset(m)), ao_integrals_map)
endif
if (q /= 0) Delta(q,m) = Delta(p,m)
if (j /= 0) Delta(p,j) = Delta(p,m)
if (q*j /= 0) Delta(q,j) = Delta(p,m)
endif
enddo
call omp_unset_lock(lock(m))
if ((j /= m).and.(j /= 0)) then
call omp_unset_lock(lock(j))
endif
enddo
!$OMP END DO
!$OMP END PARALLEL
if (N>0) then
call dgemm('N','T', np, nq, N, -1.d0, &
Ltmp_p, np, Ltmp_q, nq, 1.d0, Delta, np)
endif
! f.
Qmax = D(Dset(1))
do q=1,nq
Qmax = max(Qmax, D(Dset(q)))
enddo
! g.
iblock = 0
do j=1,nq
if ( (Qmax <= Dmin).or.(N+j > ndim) ) exit
! i.
rank = N+j
if (iblock == block_size) then
call dgemm('N','T',np,nq,block_size,-1.d0, &
Ltmp_p, np, Ltmp_q, nq, 1.d0, Delta, np)
iblock = 0
endif
! ii.
do dj=1,nq
qj = Dset(dj)
if (D(qj) == Qmax) then
exit
endif
enddo
L(1:ndim, rank) = 0.d0
iblock = iblock+1
do p=1,np
Ltmp_p(p,iblock) = Delta(p,dj)
enddo
! iv.
if (iblock > 1) then
call dgemv('N', np, iblock-1, -1.d0, Ltmp_p, np, Ltmp_q(dj,1), nq, 1.d0, &
Ltmp_p(1,iblock), 1)
endif
! iii.
f = 1.d0/dsqrt(Qmax)
!$OMP PARALLEL PRIVATE(m,p,q,k) DEFAULT(shared)
!$OMP DO
do p=1,np
Ltmp_p(p,iblock) = Ltmp_p(p,iblock) * f
L(Lset(p), rank) = Ltmp_p(p,iblock)
D(Lset(p)) = D(Lset(p)) - Ltmp_p(p,iblock) * Ltmp_p(p,iblock)
enddo
!$OMP END DO
!$OMP DO
do q=1,nq
Ltmp_q(q,iblock) = L(Dset(q), rank)
enddo
!$OMP END DO
!$OMP END PARALLEL
Qmax = D(Dset(1))
do q=1,nq
Qmax = max(Qmax, D(Dset(q)))
enddo
enddo
print '(I10, 4X, ES12.3)', rank, Qmax
deallocate(Delta, stat=ierr)
deallocate(Ltmp_p, stat=ierr)
deallocate(Ltmp_q, stat=ierr)
! i.
N = rank
! j.
Dmax = D(Lset(1))
do p=1,np
Dmax = max(Dmax, D(Lset(p)))
enddo
np=0
Lset_rev = 0
do p=1,ndim
if ( dscale*dscale*Dmax*D(p) > tau*tau ) then
np = np+1
Lset(np) = p
Lset_rev(p) = np
endif
enddo
enddo
do k=1,ndim
call omp_destroy_lock(lock(k))
enddo
allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': Allocation failed'
stop -1
endif
!$OMP PARALLEL DO PRIVATE(k)
do k=1,rank
call dcopy(ndim, L(1,k), 1, cholesky_ao(1,1,k), 1)
enddo
!$OMP END PARALLEL DO
deallocate(L)
cholesky_ao_num = rank
print *, '============ ============='
print *, ''
print *, 'Rank : ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
print *, ''
enddo
call resident_memory(rss)
rss = rss &
+ np*memory_of_double(nq) &! Delta(np,nq)
+ (rank+nq)* memory_of_double(ndim) &! L(ndim,rank+nq)
+ (np+nq)*memory_of_double(block_size) ! Ltmp_p(np,block_size)
! Ltmp_q(nq,block_size)
if (rss > qp_max_mem) then
s = s*2.d0
else
exit
endif
if ((s > 1.d0).or.(nq == 0)) then
print *, 'Not enough memory. Reduce cholesky threshold'
stop -1
endif
enddo
! d., e.
block_size = max(N,24)
L_old => L
allocate(L(ndim,rank+nq), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': allocation failed : (L(ndim,rank+nq))'
stop -1
endif
!$OMP PARALLEL DO PRIVATE(k)
do k=1,rank
L(:,k) = L_old(:,k)
enddo
!$OMP END PARALLEL DO
deallocate(L_old)
allocate(Delta(np,nq), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': allocation failed : (Delta(np,nq))'
stop -1
endif
allocate(Ltmp_p(np,block_size), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': allocation failed : (Ltmp_p(np,block_size))'
stop -1
endif
allocate(Ltmp_q(nq,block_size), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': allocation failed : (Ltmp_q(nq,block_size))'
stop -1
endif
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(m,k,p,q,j)
!$OMP DO
do q=1,nq
Delta(:,q) = 0.d0
enddo
!$OMP ENDDO NOWAIT
!$OMP DO
do k=1,N
do p=1,np
Ltmp_p(p,k) = L(Lset(p),k)
enddo
do q=1,nq
Ltmp_q(q,k) = L(Dset(q),k)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP BARRIER
!$OMP DO SCHEDULE(guided)
do m=1,nq
call omp_set_lock(lock(m))
do k=1,np
! Apply only to (k,m) pairs where k is not in Dset
if (LDmap(k) /= 0) cycle
q = Lset_rev(addr(3,Lset(k)))
if ((0 < q).and.(q < k)) cycle
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 (do_direct_integrals) then
Delta(k,m) = ao_two_e_integral(addr(1,Lset(k)), addr(2,Lset(k)),&
addr(1,Dset(m)), addr(2,Dset(m)))
else
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)
endif
if (q /= 0) Delta(q,m) = Delta(k,m)
endif
enddo
j = Dset_rev(addr(3,Dset(m)))
if ((0 < j).and.(j < m)) then
call omp_unset_lock(lock(m))
cycle
endif
if ((j /= m).and.(j /= 0)) then
call omp_set_lock(lock(j))
endif
do k=1,nq
! Apply only to (k,m) pairs both in Dset
p = DLmap(k)
q = Lset_rev(addr(3,Dset(k)))
if ((0 < q).and.(q < p)) cycle
if (.not.ao_two_e_integral_zero( addr(1,Dset(k)), addr(1,Dset(m)),&
addr(2,Dset(k)), addr(2,Dset(m)) ) ) then
if (do_direct_integrals) then
Delta(p,m) = ao_two_e_integral(addr(1,Dset(k)), addr(2,Dset(k)),&
addr(1,Dset(m)), addr(2,Dset(m)))
else
Delta(p,m) = get_ao_two_e_integral( addr(1,Dset(k)), addr(1,Dset(m)),&
addr(2,Dset(k)), addr(2,Dset(m)), ao_integrals_map)
endif
if (q /= 0) Delta(q,m) = Delta(p,m)
if (j /= 0) Delta(p,j) = Delta(p,m)
if (q*j /= 0) Delta(q,j) = Delta(p,m)
endif
enddo
call omp_unset_lock(lock(m))
if ((j /= m).and.(j /= 0)) then
call omp_unset_lock(lock(j))
endif
enddo
!$OMP END DO
!$OMP END PARALLEL
if (N>0) then
call dgemm('N','T', np, nq, N, -1.d0, &
Ltmp_p, np, Ltmp_q, nq, 1.d0, Delta, np)
endif
! f.
Qmax = D(Dset(1))
do q=1,nq
Qmax = max(Qmax, D(Dset(q)))
enddo
! g.
iblock = 0
do j=1,nq
if ( (Qmax <= Dmin).or.(N+j > ndim) ) exit
! i.
rank = N+j
if (iblock == block_size) then
call dgemm('N','T',np,nq,block_size,-1.d0, &
Ltmp_p, np, Ltmp_q, nq, 1.d0, Delta, np)
iblock = 0
endif
! ii.
do dj=1,nq
qj = Dset(dj)
if (D(qj) == Qmax) then
exit
endif
enddo
L(1:ndim, rank) = 0.d0
iblock = iblock+1
do p=1,np
Ltmp_p(p,iblock) = Delta(p,dj)
enddo
! iv.
if (iblock > 1) then
call dgemv('N', np, iblock-1, -1.d0, Ltmp_p, np, Ltmp_q(dj,1), nq, 1.d0,&
Ltmp_p(1,iblock), 1)
endif
! iii.
f = 1.d0/dsqrt(Qmax)
!$OMP PARALLEL PRIVATE(m,p,q,k) DEFAULT(shared)
!$OMP DO
do p=1,np
Ltmp_p(p,iblock) = Ltmp_p(p,iblock) * f
L(Lset(p), rank) = Ltmp_p(p,iblock)
D(Lset(p)) = D(Lset(p)) - Ltmp_p(p,iblock) * Ltmp_p(p,iblock)
enddo
!$OMP END DO
!$OMP DO
do q=1,nq
Ltmp_q(q,iblock) = L(Dset(q), rank)
enddo
!$OMP END DO
!$OMP END PARALLEL
Qmax = D(Dset(1))
do q=1,nq
Qmax = max(Qmax, D(Dset(q)))
enddo
enddo
print '(I10, 4X, ES12.3)', rank, Qmax
deallocate(Delta, stat=ierr)
deallocate(Ltmp_p, stat=ierr)
deallocate(Ltmp_q, stat=ierr)
! i.
N = rank
! j.
Dmax = D(Lset(1))
do p=1,np
Dmax = max(Dmax, D(Lset(p)))
enddo
np=0
Lset_rev = 0
do p=1,ndim
if ( dscale*dscale*Dmax*D(p) > tau*tau ) then
np = np+1
Lset(np) = p
Lset_rev(p) = np
endif
enddo
enddo
do k=1,ndim
call omp_destroy_lock(lock(k))
enddo
allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr)
if (ierr /= 0) then
print *, irp_here, ': Allocation failed'
stop -1
endif
!$OMP PARALLEL DO PRIVATE(k)
do k=1,rank
call dcopy(ndim, L(1,k), 1, cholesky_ao(1,1,k), 1)
enddo
!$OMP END PARALLEL DO
deallocate(L)
cholesky_ao_num = rank
print *, '============ ============='
print *, ''
if (write_ao_cholesky) then
print *, 'Writing Cholesky vectors to disk...'
iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao', 'W')
write(iunit) rank
write(iunit) cholesky_ao
close(iunit)
call ezfio_set_ao_two_e_ints_io_ao_cholesky('Read')
endif
endif
print *, 'Rank : ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
print *, ''
END_PROVIDER

35
src/ccsd/ccsd_space_orb_sub.irp.f
View File

@ -49,9 +49,34 @@ subroutine run_ccsd_space_orb
allocate(H_oo(nO,nO), H_vv(nV,nV), H_vo(nV,nO))
if (cc_update_method == 'diis') then
allocate(all_err(nO*nV+nO*nO*nV*nV,cc_diis_depth), all_t(nO*nV+nO*nO*nV*nV,cc_diis_depth))
all_err = 0d0
all_t = 0d0
double precision :: rss, diis_mem, extra_mem
double precision, external :: memory_of_double
diis_mem = 2.d0*memory_of_double(nO*nV)*(1.d0+nO*nV)
call resident_memory(rss)
do while (cc_diis_depth > 1)
if (rss + diis_mem * cc_diis_depth > qp_max_mem) then
cc_diis_depth = cc_diis_depth - 1
else
exit
endif
end do
if (cc_diis_depth <= 1) then
print *, 'Not enough memory for DIIS'
stop -1
endif
print *, 'DIIS size ', cc_diis_depth
allocate(all_err(nO*nV+nO*nO*nV*(nV*1_8),cc_diis_depth), all_t(nO*nV+nO*nO*nV*(nV*1_8),cc_diis_depth))
!$OMP PARALLEL PRIVATE(i,j) DEFAULT(SHARED)
do j=1,cc_diis_depth
!$OMP DO
do i=1, size(all_err,1)
all_err(i,j) = 0d0
all_t(i,j) = 0d0
enddo
!$OMP END DO NOWAIT
enddo
!$OMP END PARALLEL
endif
if (elec_alpha_num /= elec_beta_num) then
@ -1427,7 +1452,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!enddo
!$omp parallel &
!$omp shared(nO,nV,K1,X_ovov,Z_ovov,t2) &
!$omp shared(nO,nV,K1,X_ovov,Y_ovov,t2) &
!$omp private(u,v,gam,beta,i,a) &
!$omp default(none)
!$omp do
@ -1447,7 +1472,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
do v = 1, nO
do a = 1, nV
do i = 1, nO
Z_ovov(i,a,v,beta) = t2(i,v,beta,a)
Y_ovov(i,a,v,beta) = t2(i,v,beta,a)
enddo
enddo
enddo

154
src/ccsd/ccsd_space_orb_sub_chol.irp.f
View File

@ -454,21 +454,8 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
double precision, intent(out) :: r2(nO,nO,nV,nV), max_r2
! internal
double precision, allocatable :: g_occ(:,:), g_vir(:,:), J1(:,:,:,:), K1(:,:,:,:)
double precision, allocatable :: A1(:,:,:,:)
integer :: u,v,i,j,beta,gam,a,b
allocate(g_occ(nO,nO), g_vir(nV,nV))
allocate(J1(nO,nV,nV,nO), K1(nO,nV,nO,nV))
allocate(A1(nO,nO,nO,nO))
call compute_g_occ_chol(nO,nV,t1,t2,H_oo,g_occ)
call compute_g_vir_chol(nO,nV,t1,t2,H_vv,g_vir)
call compute_A1_chol(nO,nV,t1,t2,tau,A1)
call compute_J1_chol(nO,nV,t1,t2,cc_space_v_ovvo,cc_space_v_ovoo, &
cc_space_v_vvoo,J1)
call compute_K1_chol(nO,nV,t1,t2,cc_space_v_ovoo,cc_space_v_vvoo, &
cc_space_v_ovov,K1)
double precision :: max_r2_local
! Residual
!r2 = 0d0
@ -490,36 +477,47 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp end do
!$omp end parallel
double precision, allocatable :: A1(:,:,:,:)
allocate(A1(nO,nO,nO,nO))
call compute_A1_chol(nO,nV,t1,t2,tau,A1)
call dgemm('N','N',nO*nO,nV*nV,nO*nO, &
1d0, A1, size(A1,1) * size(A1,2), &
tau, size(tau,1) * size(tau,2), &
1d0, r2, size(r2,1) * size(r2,2))
deallocate(A1)
integer :: block_size, iblock, k
block_size = 16
double precision, dimension(:,:,:), allocatable :: B1, tmp_cc, tmpB1
double precision, dimension(:,:), allocatable :: tmp_cc2
allocate(tmp_cc(cholesky_ao_num,nV,nV))
call dgemm('N','N', cholesky_ao_num*nV, nV, nO, 1.d0, &
cc_space_v_vo_chol, cholesky_ao_num*nV, t1, nO, 0.d0, tmp_cc, cholesky_ao_num*nV)
!$OMP PARALLEL PRIVATE(gam, iblock, B1, tmpB1, beta, b, a)
allocate(B1(nV,nV,block_size), tmpB1(nV,block_size,nV))
call set_multiple_levels_omp(.False.)
!$OMP PARALLEL PRIVATE(gam, iblock, B1, tmpB1, tmp_cc2, beta, b, a)
allocate(B1(nV,nV,block_size), tmpB1(nV,block_size,nV), tmp_cc2(cholesky_ao_num,nV))
!$OMP DO
do gam = 1, nV
do iblock = 1, nV, block_size
call dgemm('T', 'N', nV*min(block_size, nV-iblock+1), nV, cholesky_ao_num, &
-1.d0, cc_space_v_vv_chol(1,1,iblock), cholesky_ao_num, &
tmp_cc(1,1,gam), cholesky_ao_num, 0.d0, tmpB1, nV*block_size)
call dgemm('T', 'N', nV*min(block_size, nV-iblock+1), nV, cholesky_ao_num, &
-1.d0, tmp_cc(1,1,iblock), cholesky_ao_num, &
cc_space_v_vv_chol(1,1,gam), cholesky_ao_num, 1.d0, tmpB1, nV*block_size)
cc_space_v_vv_chol(1,1,gam), cholesky_ao_num, &
0.d0, tmpB1, nV*block_size)
do a=1,nV
do k=1,cholesky_ao_num
tmp_cc2(k,a) = cc_space_v_vv_chol(k,a,gam) - tmp_cc(k,a,gam)
enddo
enddo
call dgemm('T','N', nV*min(block_size, nV-iblock+1), nV, cholesky_ao_num, 1.d0, &
cc_space_v_vv_chol(1,1,iblock), cholesky_ao_num, &
cc_space_v_vv_chol(1,1,gam), cholesky_ao_num, 1.d0, &
tmpB1, nV*block_size)
tmp_cc2, cholesky_ao_num, &
1.d0, tmpB1, nV*block_size)
do beta = iblock, min(nV, iblock+block_size-1)
do b = 1, nV
@ -538,15 +536,14 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
enddo
!$OMP ENDDO
deallocate(B1, tmpB1)
deallocate(B1, tmpB1, tmp_cc2)
!$OMP END PARALLEL
deallocate(tmp_cc)
double precision, allocatable :: X_oovv(:,:,:,:),Y_oovv(:,:,:,:)
allocate(X_oovv(nO,nO,nV,nV),Y_oovv(nO,nO,nV,nV))
double precision, allocatable :: X_oovv(:,:,:,:)
allocate(X_oovv(nO,nO,nV,nV))
!$omp parallel &
!$omp shared(nO,nV,t2,X_oovv) &
!$omp private(u,v,gam,a) &
@ -564,10 +561,19 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp end do
!$omp end parallel
double precision, allocatable :: g_vir(:,:)
allocate(g_vir(nV,nV))
call compute_g_vir_chol(nO,nV,t1,t2,H_vv,g_vir)
double precision, allocatable :: Y_oovv(:,:,:,:)
allocate(Y_oovv(nO,nO,nV,nV))
call dgemm('N','N',nO*nO*nV,nV,nV, &
1d0, X_oovv, size(X_oovv,1) * size(X_oovv,2) * size(X_oovv,3), &
g_vir, size(g_vir,1), &
0d0, Y_oovv, size(Y_oovv,1) * size(Y_oovv,2) * size(Y_oovv,3))
deallocate(g_vir)
deallocate(X_oovv)
!$omp parallel &
!$omp shared(nO,nV,r2,Y_oovv) &
@ -585,11 +591,18 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
enddo
!$omp end do
!$omp end parallel
deallocate(Y_oovv)
double precision, allocatable :: g_occ(:,:)
allocate(g_occ(nO,nO))
call compute_g_occ_chol(nO,nV,t1,t2,H_oo,g_occ)
allocate(X_oovv(nO,nO,nV,nV))
call dgemm('N','N',nO,nO*nV*nV,nO, &
1d0, g_occ , size(g_occ,1), &
t2 , size(t2,1), &
0d0, X_oovv, size(X_oovv,1))
deallocate(g_occ)
!$omp parallel &
!$omp shared(nO,nV,r2,X_oovv) &
@ -613,6 +626,8 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
double precision, allocatable :: X_vovv(:,:,:,:)
allocate(X_vovv(nV,nO,nV,block_size))
allocate(Y_oovv(nO,nO,nV,nV))
do iblock = 1, nV, block_size
do gam = iblock, min(nV, iblock+block_size-1)
call dgemm('T','N',nV, nO*nV, cholesky_ao_num, 1.d0, &
@ -626,6 +641,7 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
0d0, Y_oovv(1,1,1,iblock), size(Y_oovv,1))
enddo
deallocate(X_vovv)
!$omp parallel &
!$omp shared(nO,nV,r2,Y_oovv) &
@ -643,6 +659,7 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
enddo
!$omp end do
!$omp end parallel
deallocate(Y_oovv)
double precision, allocatable :: X_ovvo(:,:,:,:)
double precision, allocatable :: tcc(:,:,:), tcc2(:,:,:)
@ -693,6 +710,7 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
deallocate(X_ovvo)
!-----
allocate(X_oovv(nO,nO,nV,nV))
call dgemm('N','N',nO*nO*nV,nV,nO, &
@ -716,9 +734,10 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
enddo
!$omp end do
!$omp end parallel
deallocate(X_oovv)
double precision, allocatable :: X_vovo(:,:,:,:), Y_oovo(:,:,:,:)
allocate(X_vovo(nV,nO,nV,nO), Y_oovo(nO,nO,nV,nO))
allocate(X_vovo(nV,nO,nV,nO))
!$omp parallel &
!$omp shared(nO,nV,X_vovo,cc_space_v_ovvo) &
@ -737,15 +756,19 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
enddo
!$omp end parallel
allocate(Y_oovo(nO,nO,nV,nO))
call dgemm('N','N',nO,nO*nV*nO,nV, &
1d0, t1, size(t1,1), &
X_vovo, size(X_vovo,1), &
0d0, Y_oovo, size(Y_oovo,1))
deallocate(X_vovo)
allocate(X_oovv(nO,nO,nV,nV))
call dgemm('N','N',nO*nO*nV, nV, nO, &
1d0, Y_oovo, size(Y_oovo,1) * size(Y_oovo,2) * size(Y_oovo,3), &
t1 , size(t1,1), &
0d0, X_oovv, size(X_oovv,1) * size(X_oovv,2) * size(X_oovv,3))
deallocate(Y_oovo)
!$omp parallel &
!$omp shared(nO,nV,r2,X_oovv) &
@ -763,15 +786,23 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
enddo
!$omp end do
!$omp end parallel
deallocate(X_oovv)
deallocate(X_vovo,Y_oovo)
double precision, allocatable :: Y_voov(:,:,:,:), Z_ovov(:,:,:,:)
allocate(X_ovvo(nO,nV,nV,nO), Y_voov(nV,nO,nO,nV),Z_ovov(nO,nV,nO,nV))
double precision, allocatable :: J1(:,:,:,:)
allocate(J1(nO,nV,nV,nO))
call compute_J1_chol(nO,nV,t1,t2,cc_space_v_ovvo,cc_space_v_ovoo, &
cc_space_v_vvoo,J1)
double precision, allocatable :: K1(:,:,:,:)
allocate(K1(nO,nV,nO,nV))
call compute_K1_chol(nO,nV,t1,t2,cc_space_v_ovoo,cc_space_v_vvoo, &
cc_space_v_ovov,K1)
allocate(X_ovvo(nO,nV,nV,nO))
!$omp parallel &
!$omp shared(nO,nV,X_ovvo,Y_voov,K1,J1,t2) &
!$omp private(u,v,gam,beta,i,a) &
!$omp default(none)
!$omp default(shared)
do i = 1, nO
!$omp do
do a = 1, nV
@ -783,7 +814,15 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
enddo
!$omp end do nowait
enddo
!$omp end parallel
deallocate(J1)
double precision, allocatable :: Y_voov(:,:,:,:)
allocate(Y_voov(nV,nO,nO,nV))
!$omp parallel &
!$omp private(u,v,gam,beta,i,a) &
!$omp default(shared)
!$omp do
do gam = 1, nV
do v = 1, nO
@ -797,11 +836,16 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp end do
!$omp end parallel
double precision, allocatable :: Z_ovov(:,:,:,:)
allocate(Z_ovov(nO,nV,nO,nV))
call dgemm('N','N', nO*nV,nO*nV,nV*nO, &
1d0, X_ovvo, size(X_ovvo,1) * size(X_ovvo,2), &
Y_voov, size(Y_voov,1) * size(Y_voov,2), &
0d0, Z_ovov, size(Z_ovov,1) * size(Z_ovov,2))
deallocate(X_ovvo,Y_voov)
!$omp parallel &
!$omp shared(nO,nV,r2,Z_ovov) &
!$omp private(u,v,gam,beta) &
@ -819,10 +863,11 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp end do
!$omp end parallel
deallocate(X_ovvo,Y_voov)
deallocate(Z_ovov)
double precision, allocatable :: Y_ovov(:,:,:,:), X_ovov(:,:,:,:)
allocate(X_ovov(nO,nV,nO,nV),Y_ovov(nO,nV,nO,nV))
allocate(X_ovov(nO,nV,nO,nV))
allocate(Y_ovov(nO,nV,nO,nV))
!$omp parallel &
!$omp shared(nO,nV,r2,K1,X_ovov,Y_ovov,t2) &
@ -853,10 +898,12 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp end do
!$omp end parallel
allocate(Z_ovov(nO,nV,nO,nV))
call dgemm('T','N',nO*nV,nO*nV,nO*nV, &
1d0, X_ovov, size(X_ovov,1) * size(X_ovov,2), &
Y_ovov, size(Y_ovov,1) * size(Y_ovov,2), &
0d0, Z_ovov, size(Y_ovov,1) * size(Y_ovov,2))
deallocate(X_ovov, Y_ovov)
!$omp parallel &
!$omp shared(nO,nV,r2,Z_ovov) &
@ -874,9 +921,11 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
enddo
!$omp end do
!$omp end parallel
deallocate(Z_ovov)
allocate(X_ovov(nO,nV,nO,nV),Y_ovov(nO,nV,nO,nV))
!$omp parallel &
!$omp shared(nO,nV,K1,X_ovov,Z_ovov,t2) &
!$omp shared(nO,nV,K1,X_ovov,Y_ovov,t2) &
!$omp private(u,v,gam,beta,i,a) &
!$omp default(none)
!$omp do
@ -896,7 +945,7 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
do v = 1, nO
do a = 1, nV
do i = 1, nO
Z_ovov(i,a,v,beta) = t2(i,v,beta,a)
Y_ovov(i,a,v,beta) = t2(i,v,beta,a)
enddo
enddo
enddo
@ -904,11 +953,16 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp end do
!$omp end parallel
deallocate(K1)
allocate(Z_ovov(nO,nV,nO,nV))
call dgemm('N','N',nO*nV,nO*nV,nO*nV, &
1d0, X_ovov, size(X_ovov,1) * size(X_ovov,2), &
Y_ovov, size(Y_ovov,1) * size(Y_ovov,2), &
0d0, Z_ovov, size(Y_ovov,1) * size(Y_ovov,2))
deallocate(X_ovov,Y_ovov)
!$omp parallel &
!$omp shared(nO,nV,r2,Z_ovov) &
!$omp private(u,v,gam,beta) &
@ -926,39 +980,33 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
!$omp end do
!$omp end parallel
deallocate(X_ovov,Y_ovov,Z_ovov)
deallocate(Z_ovov)
! Change the sign for consistency with the code in spin orbitals
max_r2 = 0d0
!$omp parallel &
!$omp shared(nO,nV,r2) &
!$omp private(i,j,a,b) &
!$omp shared(nO,nV,r2,max_r2) &
!$omp private(i,j,a,b,max_r2_local) &
!$omp default(none)
max_r2_local = 0.d0
!$omp do
do b = 1, nV
do a = 1, nV
do j = 1, nO
do i = 1, nO
r2(i,j,a,b) = -r2(i,j,a,b)
max_r2_local = max(r2(i,j,a,b), max_r2_local)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end do nowait
!$omp critical
max_r2 = max(max_r2, max_r2_local)
!$omp end critical
!$omp end parallel
max_r2 = 0d0
do b = 1, nV
do a = 1, nV
do j = 1, nO
do i = 1, nO
max_r2 = max(r2(i,j,a,b), max_r2)
enddo
enddo
enddo
enddo
deallocate(g_occ,g_vir,J1,K1,A1)
end
! A1