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I/O in Cholesky
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@ -4,6 +4,12 @@ doc: Read/Write |AO| integrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[io_ao_cholesky]
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type: Disk_access
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doc: Read/Write |AO| integrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[ao_integrals_threshold]
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type: Threshold
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doc: If | (pq|rs) | < `ao_integrals_threshold` then (pq|rs) is zero
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@ -51,15 +51,29 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
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double precision :: rss
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double precision, external :: memory_of_double, memory_of_int
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integer, external :: getUnitAndOpen
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integer :: iunit
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ndim = ao_num*ao_num
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deallocate(cholesky_ao)
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if (read_ao_cholesky) then
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print *, 'Reading Cholesky vectors from disk...'
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iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao', 'R')
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read(iunit) rank
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allocate(cholesky_ao(ao_num,ao_num,rank), stat=ierr)
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read(iunit) cholesky_ao
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close(iunit)
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cholesky_ao_num = rank
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else
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PROVIDE nucl_coord
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if (.not.do_direct_integrals) then
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PROVIDE ao_two_e_integrals_in_map
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endif
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deallocate(cholesky_ao)
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ndim = ao_num*ao_num
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tau = ao_cholesky_threshold
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rss = 6.d0 * memory_of_double(ndim) + &
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@ -141,7 +155,7 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
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s = 0.1d0
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! Inrease s until the arrays fit in memory
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do
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do while (.True.)
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! b.
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Dmin = max(s*Dmax,tau)
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@ -418,6 +432,18 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
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print *, '============ ============='
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print *, ''
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if (write_ao_cholesky) then
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print *, 'Writing Cholesky vectors to disk...'
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iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_ao', 'W')
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write(iunit) rank
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write(iunit) cholesky_ao
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close(iunit)
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call ezfio_set_ao_two_e_ints_io_ao_cholesky('Read')
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endif
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endif
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print *, 'Rank : ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
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print *, ''
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@ -49,9 +49,34 @@ subroutine run_ccsd_space_orb
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allocate(H_oo(nO,nO), H_vv(nV,nV), H_vo(nV,nO))
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if (cc_update_method == 'diis') then
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allocate(all_err(nO*nV+nO*nO*nV*nV,cc_diis_depth), all_t(nO*nV+nO*nO*nV*nV,cc_diis_depth))
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all_err = 0d0
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all_t = 0d0
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double precision :: rss, diis_mem, extra_mem
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double precision, external :: memory_of_double
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diis_mem = 2.d0*memory_of_double(nO*nV)*(1.d0+nO*nV)
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call resident_memory(rss)
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do while (cc_diis_depth > 1)
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if (rss + diis_mem * cc_diis_depth > qp_max_mem) then
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cc_diis_depth = cc_diis_depth - 1
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else
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exit
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endif
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end do
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if (cc_diis_depth <= 1) then
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print *, 'Not enough memory for DIIS'
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stop -1
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endif
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print *, 'DIIS size ', cc_diis_depth
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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))
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!$OMP PARALLEL PRIVATE(i,j) DEFAULT(SHARED)
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do j=1,cc_diis_depth
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!$OMP DO
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do i=1, size(all_err,1)
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all_err(i,j) = 0d0
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all_t(i,j) = 0d0
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enddo
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!$OMP END DO NOWAIT
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enddo
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!$OMP END PARALLEL
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endif
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if (elec_alpha_num /= elec_beta_num) then
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@ -1427,7 +1452,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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!enddo
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!$omp parallel &
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!$omp shared(nO,nV,K1,X_ovov,Z_ovov,t2) &
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!$omp shared(nO,nV,K1,X_ovov,Y_ovov,t2) &
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!$omp private(u,v,gam,beta,i,a) &
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!$omp default(none)
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!$omp do
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@ -1447,7 +1472,7 @@ subroutine compute_r2_space(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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do v = 1, nO
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do a = 1, nV
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do i = 1, nO
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Z_ovov(i,a,v,beta) = t2(i,v,beta,a)
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Y_ovov(i,a,v,beta) = t2(i,v,beta,a)
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enddo
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enddo
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enddo
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@ -454,21 +454,8 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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double precision, intent(out) :: r2(nO,nO,nV,nV), max_r2
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! internal
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double precision, allocatable :: g_occ(:,:), g_vir(:,:), J1(:,:,:,:), K1(:,:,:,:)
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double precision, allocatable :: A1(:,:,:,:)
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integer :: u,v,i,j,beta,gam,a,b
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allocate(g_occ(nO,nO), g_vir(nV,nV))
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allocate(J1(nO,nV,nV,nO), K1(nO,nV,nO,nV))
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allocate(A1(nO,nO,nO,nO))
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call compute_g_occ_chol(nO,nV,t1,t2,H_oo,g_occ)
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call compute_g_vir_chol(nO,nV,t1,t2,H_vv,g_vir)
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call compute_A1_chol(nO,nV,t1,t2,tau,A1)
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call compute_J1_chol(nO,nV,t1,t2,cc_space_v_ovvo,cc_space_v_ovoo, &
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cc_space_v_vvoo,J1)
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call compute_K1_chol(nO,nV,t1,t2,cc_space_v_ovoo,cc_space_v_vvoo, &
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cc_space_v_ovov,K1)
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double precision :: max_r2_local
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! Residual
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!r2 = 0d0
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@ -490,36 +477,47 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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!$omp end do
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!$omp end parallel
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double precision, allocatable :: A1(:,:,:,:)
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allocate(A1(nO,nO,nO,nO))
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call compute_A1_chol(nO,nV,t1,t2,tau,A1)
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call dgemm('N','N',nO*nO,nV*nV,nO*nO, &
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1d0, A1, size(A1,1) * size(A1,2), &
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tau, size(tau,1) * size(tau,2), &
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1d0, r2, size(r2,1) * size(r2,2))
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deallocate(A1)
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integer :: block_size, iblock, k
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block_size = 16
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double precision, dimension(:,:,:), allocatable :: B1, tmp_cc, tmpB1
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double precision, dimension(:,:), allocatable :: tmp_cc2
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allocate(tmp_cc(cholesky_ao_num,nV,nV))
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call dgemm('N','N', cholesky_ao_num*nV, nV, nO, 1.d0, &
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cc_space_v_vo_chol, cholesky_ao_num*nV, t1, nO, 0.d0, tmp_cc, cholesky_ao_num*nV)
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!$OMP PARALLEL PRIVATE(gam, iblock, B1, tmpB1, beta, b, a)
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allocate(B1(nV,nV,block_size), tmpB1(nV,block_size,nV))
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call set_multiple_levels_omp(.False.)
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!$OMP PARALLEL PRIVATE(gam, iblock, B1, tmpB1, tmp_cc2, beta, b, a)
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allocate(B1(nV,nV,block_size), tmpB1(nV,block_size,nV), tmp_cc2(cholesky_ao_num,nV))
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!$OMP DO
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do gam = 1, nV
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do iblock = 1, nV, block_size
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call dgemm('T', 'N', nV*min(block_size, nV-iblock+1), nV, cholesky_ao_num, &
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-1.d0, cc_space_v_vv_chol(1,1,iblock), cholesky_ao_num, &
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tmp_cc(1,1,gam), cholesky_ao_num, 0.d0, tmpB1, nV*block_size)
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call dgemm('T', 'N', nV*min(block_size, nV-iblock+1), nV, cholesky_ao_num, &
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-1.d0, tmp_cc(1,1,iblock), cholesky_ao_num, &
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cc_space_v_vv_chol(1,1,gam), cholesky_ao_num, 1.d0, tmpB1, nV*block_size)
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cc_space_v_vv_chol(1,1,gam), cholesky_ao_num, &
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0.d0, tmpB1, nV*block_size)
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do a=1,nV
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do k=1,cholesky_ao_num
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tmp_cc2(k,a) = cc_space_v_vv_chol(k,a,gam) - tmp_cc(k,a,gam)
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enddo
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enddo
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call dgemm('T','N', nV*min(block_size, nV-iblock+1), nV, cholesky_ao_num, 1.d0, &
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cc_space_v_vv_chol(1,1,iblock), cholesky_ao_num, &
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cc_space_v_vv_chol(1,1,gam), cholesky_ao_num, 1.d0, &
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tmpB1, nV*block_size)
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tmp_cc2, cholesky_ao_num, &
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1.d0, tmpB1, nV*block_size)
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do beta = iblock, min(nV, iblock+block_size-1)
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do b = 1, nV
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@ -538,15 +536,14 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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enddo
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!$OMP ENDDO
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deallocate(B1, tmpB1)
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deallocate(B1, tmpB1, tmp_cc2)
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!$OMP END PARALLEL
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deallocate(tmp_cc)
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double precision, allocatable :: X_oovv(:,:,:,:),Y_oovv(:,:,:,:)
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allocate(X_oovv(nO,nO,nV,nV),Y_oovv(nO,nO,nV,nV))
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double precision, allocatable :: X_oovv(:,:,:,:)
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allocate(X_oovv(nO,nO,nV,nV))
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!$omp parallel &
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!$omp shared(nO,nV,t2,X_oovv) &
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!$omp private(u,v,gam,a) &
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@ -564,10 +561,19 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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!$omp end do
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!$omp end parallel
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double precision, allocatable :: g_vir(:,:)
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allocate(g_vir(nV,nV))
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call compute_g_vir_chol(nO,nV,t1,t2,H_vv,g_vir)
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double precision, allocatable :: Y_oovv(:,:,:,:)
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allocate(Y_oovv(nO,nO,nV,nV))
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call dgemm('N','N',nO*nO*nV,nV,nV, &
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1d0, X_oovv, size(X_oovv,1) * size(X_oovv,2) * size(X_oovv,3), &
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g_vir, size(g_vir,1), &
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0d0, Y_oovv, size(Y_oovv,1) * size(Y_oovv,2) * size(Y_oovv,3))
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deallocate(g_vir)
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deallocate(X_oovv)
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!$omp parallel &
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!$omp shared(nO,nV,r2,Y_oovv) &
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@ -585,11 +591,18 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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enddo
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!$omp end do
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!$omp end parallel
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deallocate(Y_oovv)
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double precision, allocatable :: g_occ(:,:)
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allocate(g_occ(nO,nO))
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call compute_g_occ_chol(nO,nV,t1,t2,H_oo,g_occ)
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allocate(X_oovv(nO,nO,nV,nV))
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call dgemm('N','N',nO,nO*nV*nV,nO, &
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1d0, g_occ , size(g_occ,1), &
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t2 , size(t2,1), &
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0d0, X_oovv, size(X_oovv,1))
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deallocate(g_occ)
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!$omp parallel &
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!$omp shared(nO,nV,r2,X_oovv) &
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@ -613,6 +626,8 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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double precision, allocatable :: X_vovv(:,:,:,:)
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allocate(X_vovv(nV,nO,nV,block_size))
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allocate(Y_oovv(nO,nO,nV,nV))
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do iblock = 1, nV, block_size
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do gam = iblock, min(nV, iblock+block_size-1)
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call dgemm('T','N',nV, nO*nV, cholesky_ao_num, 1.d0, &
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@ -626,6 +641,7 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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0d0, Y_oovv(1,1,1,iblock), size(Y_oovv,1))
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enddo
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deallocate(X_vovv)
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!$omp parallel &
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!$omp shared(nO,nV,r2,Y_oovv) &
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@ -643,6 +659,7 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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enddo
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!$omp end do
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!$omp end parallel
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deallocate(Y_oovv)
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double precision, allocatable :: X_ovvo(:,:,:,:)
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double precision, allocatable :: tcc(:,:,:), tcc2(:,:,:)
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@ -693,6 +710,7 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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deallocate(X_ovvo)
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!-----
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allocate(X_oovv(nO,nO,nV,nV))
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call dgemm('N','N',nO*nO*nV,nV,nO, &
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@ -716,9 +734,10 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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enddo
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!$omp end do
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!$omp end parallel
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deallocate(X_oovv)
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double precision, allocatable :: X_vovo(:,:,:,:), Y_oovo(:,:,:,:)
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allocate(X_vovo(nV,nO,nV,nO), Y_oovo(nO,nO,nV,nO))
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allocate(X_vovo(nV,nO,nV,nO))
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!$omp parallel &
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!$omp shared(nO,nV,X_vovo,cc_space_v_ovvo) &
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@ -737,15 +756,19 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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enddo
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!$omp end parallel
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allocate(Y_oovo(nO,nO,nV,nO))
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call dgemm('N','N',nO,nO*nV*nO,nV, &
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1d0, t1, size(t1,1), &
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X_vovo, size(X_vovo,1), &
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0d0, Y_oovo, size(Y_oovo,1))
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deallocate(X_vovo)
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allocate(X_oovv(nO,nO,nV,nV))
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call dgemm('N','N',nO*nO*nV, nV, nO, &
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1d0, Y_oovo, size(Y_oovo,1) * size(Y_oovo,2) * size(Y_oovo,3), &
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t1 , size(t1,1), &
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0d0, X_oovv, size(X_oovv,1) * size(X_oovv,2) * size(X_oovv,3))
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deallocate(Y_oovo)
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!$omp parallel &
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!$omp shared(nO,nV,r2,X_oovv) &
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@ -763,15 +786,23 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
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enddo
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!$omp end do
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!$omp end parallel
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deallocate(X_oovv)
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deallocate(X_vovo,Y_oovo)
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double precision, allocatable :: Y_voov(:,:,:,:), Z_ovov(:,:,:,:)
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allocate(X_ovvo(nO,nV,nV,nO), Y_voov(nV,nO,nO,nV),Z_ovov(nO,nV,nO,nV))
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double precision, allocatable :: J1(:,:,:,:)
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allocate(J1(nO,nV,nV,nO))
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call compute_J1_chol(nO,nV,t1,t2,cc_space_v_ovvo,cc_space_v_ovoo, &
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cc_space_v_vvoo,J1)
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double precision, allocatable :: K1(:,:,:,:)
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allocate(K1(nO,nV,nO,nV))
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call compute_K1_chol(nO,nV,t1,t2,cc_space_v_ovoo,cc_space_v_vvoo, &
|
||||
cc_space_v_ovov,K1)
|
||||
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||||
allocate(X_ovvo(nO,nV,nV,nO))
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||||
!$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
|
||||
|
||||
Loading…
Reference in New Issue
Block a user