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https://github.com/QuantumPackage/qp2.git
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Reduce memory
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349f956e1c
commit
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@ -33,8 +33,7 @@ END_PROVIDER
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double precision, parameter :: dscale = 1.d0
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double precision, allocatable :: D(:), Delta(:,:), Ltmp_p(:,:), Ltmp_q(:,:)
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integer, allocatable :: Lset(:), Dset(:), addr(:,:), LDmap(:), DLmap(:)
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integer, allocatable :: Lset_rev(:), Dset_rev(:)
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integer, allocatable :: Lset(:), Dset(:), addr(:,:)
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logical, allocatable :: computed(:)
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integer :: i,j,k,m,p,q, qj, dj, p2, q2
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@ -47,8 +46,6 @@ END_PROVIDER
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double precision, external :: ao_two_e_integral
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integer :: block_size, iblock, ierr
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integer(omp_lock_kind), allocatable :: lock(:)
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double precision :: mem
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double precision, external :: memory_of_double, memory_of_int
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@ -100,12 +97,8 @@ END_PROVIDER
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rank = 0
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allocate( D(ndim), Lset(ndim), LDmap(ndim), DLmap(ndim), Dset(ndim) )
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allocate( Lset_rev(ndim), Dset_rev(ndim), lock(ndim) )
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allocate( D(ndim), Lset(ndim), Dset(ndim) )
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allocate( addr(3,ndim) )
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do k=1,ndim
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call omp_init_lock(lock(k))
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enddo
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! 1.
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k=0
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@ -139,12 +132,10 @@ END_PROVIDER
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! 2.
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np=0
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Lset_rev = 0
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do p=1,ndim
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if ( dscale*dscale*Dmax*D(p) > tau*tau ) then
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np = np+1
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Lset(np) = p
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Lset_rev(p) = np
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endif
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enddo
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@ -169,16 +160,10 @@ END_PROVIDER
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! c.
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nq=0
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LDmap = 0
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DLmap = 0
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Dset_rev = 0
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do p=1,np
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if ( D(Lset(p)) > Dmin ) then
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nq = nq+1
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Dset(nq) = Lset(p)
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Dset_rev(Dset(nq)) = nq
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LDmap(p) = nq
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DLmap(nq) = p
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endif
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enddo
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@ -380,21 +365,15 @@ END_PROVIDER
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enddo
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np=0
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Lset_rev = 0
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do p=1,ndim
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if ( dscale*dscale*Dmax*D(p) > tau*tau ) then
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np = np+1
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Lset(np) = p
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Lset_rev(p) = np
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endif
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enddo
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enddo
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do k=1,ndim
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call omp_destroy_lock(lock(k))
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enddo
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allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr)
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if (ierr /= 0) then
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call print_memory_usage()
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@ -18,6 +18,13 @@ subroutine run_ccsd_space_orb
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integer(bit_kind) :: det(N_int,2)
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integer :: nO, nV, nOa, nVa
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if (do_ao_cholesky) then
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PROVIDE cholesky_mo_transp
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FREE cholesky_ao
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else
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PROVIDE mo_two_e_integrals_in_map
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endif
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det = psi_det(:,:,cc_ref)
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print*,'Reference determinant:'
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call print_det(det,N_int)
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