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Reduce memory

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This commit is contained in:
Anthony Scemama 2023-07-11 23:50:31 +02:00
parent 349f956e1c
commit 1e390d8357
2 changed files with 9 additions and 23 deletions
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25
src/ao_two_e_ints/cholesky.irp.f
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@ -33,8 +33,7 @@ END_PROVIDER
double precision, parameter :: dscale = 1.d0 double precision, parameter :: dscale = 1.d0
double precision, allocatable :: D(:), Delta(:,:), Ltmp_p(:,:), Ltmp_q(:,:) double precision, allocatable :: D(:), Delta(:,:), Ltmp_p(:,:), Ltmp_q(:,:)
integer, allocatable :: Lset(:), Dset(:), addr(:,:), LDmap(:), DLmap(:) integer, allocatable :: Lset(:), Dset(:), addr(:,:)
integer, allocatable :: Lset_rev(:), Dset_rev(:)
logical, allocatable :: computed(:) logical, allocatable :: computed(:)
integer :: i,j,k,m,p,q, qj, dj, p2, q2 integer :: i,j,k,m,p,q, qj, dj, p2, q2
@ -47,8 +46,6 @@ END_PROVIDER
double precision, external :: ao_two_e_integral double precision, external :: ao_two_e_integral
integer :: block_size, iblock, ierr integer :: block_size, iblock, ierr
integer(omp_lock_kind), allocatable :: lock(:)
double precision :: mem double precision :: mem
double precision, external :: memory_of_double, memory_of_int double precision, external :: memory_of_double, memory_of_int
@ -100,12 +97,8 @@ END_PROVIDER
rank = 0 rank = 0
allocate( D(ndim), Lset(ndim), LDmap(ndim), DLmap(ndim), Dset(ndim) ) allocate( D(ndim), Lset(ndim), Dset(ndim) )
allocate( Lset_rev(ndim), Dset_rev(ndim), lock(ndim) )
allocate( addr(3,ndim) ) allocate( addr(3,ndim) )
do k=1,ndim
call omp_init_lock(lock(k))
enddo
! 1. ! 1.
k=0 k=0
@ -139,12 +132,10 @@ END_PROVIDER
! 2. ! 2.
np=0 np=0
Lset_rev = 0
do p=1,ndim do p=1,ndim
if ( dscale*dscale*Dmax*D(p) > tau*tau ) then if ( dscale*dscale*Dmax*D(p) > tau*tau ) then
np = np+1 np = np+1
Lset(np) = p Lset(np) = p
Lset_rev(p) = np
endif endif
enddo enddo
@ -169,16 +160,10 @@ END_PROVIDER
! c. ! c.
nq=0 nq=0
LDmap = 0
DLmap = 0
Dset_rev = 0
do p=1,np do p=1,np
if ( D(Lset(p)) > Dmin ) then if ( D(Lset(p)) > Dmin ) then
nq = nq+1 nq = nq+1
Dset(nq) = Lset(p) Dset(nq) = Lset(p)
Dset_rev(Dset(nq)) = nq
LDmap(p) = nq
DLmap(nq) = p
endif endif
enddo enddo
@ -380,21 +365,15 @@ END_PROVIDER
enddo enddo
np=0 np=0
Lset_rev = 0
do p=1,ndim do p=1,ndim
if ( dscale*dscale*Dmax*D(p) > tau*tau ) then if ( dscale*dscale*Dmax*D(p) > tau*tau ) then
np = np+1 np = np+1
Lset(np) = p Lset(np) = p
Lset_rev(p) = np
endif endif
enddo enddo
enddo enddo
do k=1,ndim
call omp_destroy_lock(lock(k))
enddo
allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr) allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr)
if (ierr /= 0) then if (ierr /= 0) then
call print_memory_usage() call print_memory_usage()

7
src/ccsd/ccsd_space_orb_sub.irp.f
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@ -18,6 +18,13 @@ subroutine run_ccsd_space_orb
integer(bit_kind) :: det(N_int,2) integer(bit_kind) :: det(N_int,2)
integer :: nO, nV, nOa, nVa integer :: nO, nV, nOa, nVa
if (do_ao_cholesky) then
PROVIDE cholesky_mo_transp
FREE cholesky_ao
else
PROVIDE mo_two_e_integrals_in_map
endif
det = psi_det(:,:,cc_ref) det = psi_det(:,:,cc_ref)
print*,'Reference determinant:' print*,'Reference determinant:'
call print_det(det,N_int) call print_det(det,N_int)