diff --git a/src/ao_two_e_ints/cholesky.irp.f b/src/ao_two_e_ints/cholesky.irp.f index 175ccf6e..2977f0f4 100644 --- a/src/ao_two_e_ints/cholesky.irp.f +++ b/src/ao_two_e_ints/cholesky.irp.f @@ -23,38 +23,38 @@ END_PROVIDER ! ! 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(:,:) logical, allocatable :: computed(:) - + 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 - + double precision :: mem 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') @@ -63,11 +63,11 @@ END_PROVIDER read(iunit) cholesky_ao close(iunit) cholesky_ao_num = rank - + else - + PROVIDE nucl_coord - + if (do_direct_integrals) then if (ao_two_e_integral(1,1,1,1) < huge(1.d0)) then ! Trigger providers inside ao_two_e_integral @@ -76,16 +76,16 @@ END_PROVIDER else PROVIDE ao_two_e_integrals_in_map endif - + tau = ao_cholesky_threshold - + mem = 6.d0 * memory_of_double(ndim) + 6.d0 * memory_of_int(ndim) call check_mem(mem, irp_here) - + call print_memory_usage() allocate(L(ndim,1)) - + print *, '' print *, 'Cholesky decomposition of AO integrals' print *, '======================================' @@ -93,13 +93,13 @@ END_PROVIDER print *, '============ =============' print *, ' Rank Threshold' print *, '============ =============' - - + + rank = 0 - + allocate( D(ndim), Lset(ndim), Dset(ndim) ) allocate( addr(3,ndim) ) - + ! 1. k=0 do j=1,ao_num @@ -110,7 +110,7 @@ END_PROVIDER addr(3,k) = (i-1)*ao_num + j enddo enddo - + if (do_direct_integrals) then !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i) SCHEDULE(guided) do i=1,ndim @@ -127,9 +127,9 @@ END_PROVIDER enddo !$OMP END PARALLEL DO endif - + Dmax = maxval(D) - + ! 2. np=0 do p=1,ndim @@ -138,26 +138,26 @@ END_PROVIDER Lset(np) = p endif enddo - + ! 3. N = 0 - + ! 4. i = 0 - + ! 5. do while ( (Dmax > tau).and.(rank < ndim) ) ! a. i = i+1 - + s = 0.01d0 - + ! Inrease s until the arrays fit in memory do while (.True.) - + ! b. Dmin = max(s*Dmax,tau) - + ! c. nq=0 do p=1,np @@ -166,30 +166,30 @@ END_PROVIDER Dset(nq) = Lset(p) endif enddo - + call total_memory(mem) mem = mem & + 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 (mem > qp_max_mem) then s = s*2.d0 else exit endif - + if ((s > 1.d0).or.(nq == 0)) then call print_memory_usage() 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 @@ -197,48 +197,52 @@ END_PROVIDER print *, irp_here, ': allocation failed : (L(ndim,rank+nq))' stop -1 endif - - !$OMP PARALLEL DO PRIVATE(k) + + !$OMP PARALLEL DO PRIVATE(k,j) do k=1,rank - L(:,k) = L_old(:,k) + do j=1,ndim + L(j,k) = L_old(j,k) + enddo enddo !$OMP END PARALLEL DO - + deallocate(L_old) - + allocate(Delta(np,nq), stat=ierr) if (ierr /= 0) then call print_memory_usage() print *, irp_here, ': allocation failed : (Delta(np,nq))' stop -1 endif - + allocate(Ltmp_p(np,block_size), stat=ierr) if (ierr /= 0) then call print_memory_usage() print *, irp_here, ': allocation failed : (Ltmp_p(np,block_size))' stop -1 endif - + allocate(Ltmp_q(nq,block_size), stat=ierr) if (ierr /= 0) then call print_memory_usage() print *, irp_here, ': allocation failed : (Ltmp_q(nq,block_size))' stop -1 endif - - + + allocate(computed(nq)) - + !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(m,k,p,q,j) - + !$OMP DO do q=1,nq - Delta(:,q) = 0.d0 + do j=1,np + Delta(j,q) = 0.d0 + enddo computed(q) = .False. enddo !$OMP ENDDO NOWAIT - + !$OMP DO do k=1,N do p=1,np @@ -249,36 +253,36 @@ END_PROVIDER enddo enddo !$OMP END DO NOWAIT - + !$OMP BARRIER !$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) @@ -286,9 +290,9 @@ END_PROVIDER exit endif enddo - + L(1:ndim, rank) = 0.d0 - + if (.not.computed(dj)) then m = dj !$OMP PARALLEL DO PRIVATE(k) SCHEDULE(guided) @@ -314,16 +318,16 @@ END_PROVIDER do p=1,np Ltmp_p(p,iblock) = Delta(p,dj) enddo - + ! iv. if (iblock > 1) then call dgemv('N', np, iblock-1, -1.d0, Ltmp_p, np, Ltmp_q(dj,1), nq, 1.d0,& Ltmp_p(1,iblock), 1) endif - + ! iii. f = 1.d0/dsqrt(Qmax) - + !$OMP PARALLEL PRIVATE(m,p,q,k) DEFAULT(shared) !$OMP DO do p=1,np @@ -332,38 +336,38 @@ END_PROVIDER D(Lset(p)) = D(Lset(p)) - Ltmp_p(p,iblock) * Ltmp_p(p,iblock) enddo !$OMP END DO - + !$OMP DO do q=1,nq Ltmp_q(q,iblock) = L(Dset(q), rank) enddo !$OMP END DO - + !$OMP END PARALLEL - + Qmax = D(Dset(1)) do q=1,nq Qmax = max(Qmax, D(Dset(q))) enddo - + enddo - + print '(I10, 4X, ES12.3)', rank, Qmax - + deallocate(computed) deallocate(Delta) deallocate(Ltmp_p) deallocate(Ltmp_q) - + ! i. N = rank - + ! j. Dmax = D(Lset(1)) do p=1,np Dmax = max(Dmax, D(Lset(p))) enddo - + np=0 do p=1,ndim if ( dscale*dscale*Dmax*D(p) > tau*tau ) then @@ -371,9 +375,9 @@ END_PROVIDER Lset(np) = p endif enddo - + enddo - + allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr) if (ierr /= 0) then call print_memory_usage() @@ -387,10 +391,10 @@ END_PROVIDER !$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') @@ -401,9 +405,9 @@ END_PROVIDER endif endif - + print *, 'Rank : ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)' print *, '' - + END_PROVIDER - + diff --git a/src/ccsd/ccsd_space_orb_sub_chol.irp.f b/src/ccsd/ccsd_space_orb_sub_chol.irp.f index 0ba46e56..54ebff73 100644 --- a/src/ccsd/ccsd_space_orb_sub_chol.irp.f +++ b/src/ccsd/ccsd_space_orb_sub_chol.irp.f @@ -252,7 +252,8 @@ subroutine compute_r1_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r1,max_r1) do a = 1, nV do j = 1, nO do i = 1, nO - W_oovo(i,j,a,u) = 2d0 * cc_space_v_vooo(a,u,i,j) - cc_space_v_vooo(a,u,j,i) +! W_oovo(i,j,a,u) = 2d0 * cc_space_v_vooo(a,u,i,j) - cc_space_v_vooo(a,u,j,i) + W_oovo(i,j,a,u) = 2d0 * cc_space_v_oovo(i,j,a,u) - cc_space_v_oovo(j,i,a,u) enddo enddo enddo @@ -514,10 +515,10 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2) cc_space_v_vv_chol(1,1,gam), cholesky_mo_num, & 0.d0, tmpB1, nV*block_size) - call dgemm('T','N', nV*min(block_size, nV-iblock+1), nV, cholesky_mo_num, 1.d0, & - cc_space_v_vv_chol(1,1,iblock), cholesky_mo_num, & - tmp_cc2, cholesky_mo_num, & - 1.d0, tmpB1, nV*block_size) + call dgemm('T','N', nV*min(block_size, nV-iblock+1), nV, cholesky_mo_num, & + 1.d0, cc_space_v_vv_chol(1,1,iblock), cholesky_mo_num, & + tmp_cc2, cholesky_mo_num, & + 1.d0, tmpB1, nV*block_size) do beta = iblock, min(nV, iblock+block_size-1) do b = 1, nV @@ -1107,37 +1108,27 @@ subroutine compute_g_occ_chol(nO,nV,t1,t2,H_oo,g_occ) double precision, intent(in) :: t2(nO, nO, nV, nV) double precision, intent(out) :: g_occ(nO, nO) - integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta, gam + g_occ = H_oo call dgemm('N','N',nO,nO,nV, & 1d0, t1, size(t1,1), & cc_space_f_vo, size(cc_space_f_vo,1), & - 0d0, g_occ, size(g_occ,1)) + 1d0, g_occ, size(g_occ,1)) - !$omp parallel & - !$omp shared(nO,nV,g_occ,H_oo, cc_space_v_ovoo,t1) & - !$omp private(i,j,a,u) & - !$omp default(none) - !$omp do - do i = 1, nO - do u = 1, nO - g_occ(u,i) = g_occ(u,i) + H_oo(u,i) - enddo - enddo - !$omp end do + double precision, allocatable :: X(:) + allocate(X(cholesky_mo_num)) + call dgemv('N',cholesky_mo_num,nO*nV,2.d0, & + cc_space_v_ov_chol, cholesky_mo_num, & + t1, 1, 0.d0, X, 1) - !$omp do - do i = 1, nO - do j = 1, nO - do a = 1, nV - do u = 1, nO - g_occ(u,i) = g_occ(u,i) + (2d0 * cc_space_v_ovoo(u,a,i,j) - cc_space_v_ovoo(u,a,j,i)) * t1(j,a) - enddo - enddo - enddo - enddo - !$omp end do - !$omp end parallel + call dgemv('T',cholesky_mo_num,nO*nO,1.d0, & + cc_space_v_oo_chol, cholesky_mo_num, & + X, 1, 1.d0, g_occ, 1) + deallocate(X) + + call dgemv('T',nO*nV,nO*nO,-1.d0, & + cc_space_v_ovoo, nO*nV, & + t1, 1, 1.d0, g_occ, 1) end