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Enabled direct integrals in Cholesky
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@ -43,11 +43,15 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
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double precision, external :: get_ao_two_e_integral
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logical, external :: ao_two_e_integral_zero
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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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PROVIDE nucl_coord
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PROVIDE ao_two_e_integrals_in_map
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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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@ -85,13 +89,22 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
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enddo
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enddo
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i)
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do i=1,ndim
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D(i) = get_ao_two_e_integral(addr(1,i), addr(1,i), &
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addr(2,i), addr(2,i), &
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ao_integrals_map)
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enddo
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!$OMP END PARALLEL DO
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if (do_direct_integrals) then
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i)
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do i=1,ndim
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D(i) = ao_two_e_integral(addr(1,i), addr(2,i), &
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addr(1,i), addr(2,i))
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enddo
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!$OMP END PARALLEL DO
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else
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i)
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do i=1,ndim
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D(i) = get_ao_two_e_integral(addr(1,i), addr(1,i), &
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addr(2,i), addr(2,i), &
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ao_integrals_map)
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enddo
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!$OMP END PARALLEL DO
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endif
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Dmax = maxval(D)
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@ -196,8 +209,13 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
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if ((0 < q).and.(q < k)) cycle
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if (.not.ao_two_e_integral_zero( addr(1,Lset(k)), addr(1,Dset(m)), &
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addr(2,Lset(k)), addr(2,Dset(m)) ) ) then
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Delta(k,m) = get_ao_two_e_integral( addr(1,Lset(k)), addr(1,Dset(m)), &
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if (do_direct_integrals) then
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Delta(k,m) = ao_two_e_integral(addr(1,Lset(k)), addr(2,Lset(k)), &
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addr(1,Dset(m)), addr(2,Dset(m)))
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else
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Delta(k,m) = get_ao_two_e_integral( addr(1,Lset(k)), addr(1,Dset(m)), &
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addr(2,Lset(k)), addr(2,Dset(m)), ao_integrals_map)
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endif
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if (q /= 0) Delta(q,m) = Delta(k,m)
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endif
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enddo
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@ -218,8 +236,13 @@ BEGIN_PROVIDER [ integer, cholesky_ao_num ]
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if ((0 < q).and.(q < p)) cycle
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if (.not.ao_two_e_integral_zero( addr(1,Dset(k)), addr(1,Dset(m)), &
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addr(2,Dset(k)), addr(2,Dset(m)) ) ) then
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Delta(p,m) = get_ao_two_e_integral( addr(1,Dset(k)), addr(1,Dset(m)), &
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if (do_direct_integrals) then
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Delta(p,m) = ao_two_e_integral(addr(1,Dset(k)), addr(2,Dset(k)), &
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addr(1,Dset(m)), addr(2,Dset(m)))
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else
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Delta(p,m) = get_ao_two_e_integral( addr(1,Dset(k)), addr(1,Dset(m)), &
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addr(2,Dset(k)), addr(2,Dset(m)), ao_integrals_map)
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endif
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if (q /= 0) Delta(q,m) = Delta(p,m)
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if (j /= 0) Delta(p,j) = Delta(p,m)
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if (q*j /= 0) Delta(q,j) = Delta(p,m)
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@ -1232,7 +1232,8 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
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logical, external :: ao_two_e_integral_zero
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integer :: i,k
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double precision :: ao_two_e_integral,cpu_1,cpu_2, wall_1, wall_2
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double precision, external :: ao_two_e_integral
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double precision :: cpu_1,cpu_2, wall_1, wall_2
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double precision :: integral, wall_0
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double precision :: thr
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integer :: kk, m, j1, i1
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@ -37,7 +37,9 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
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call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
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print*, 'MO integrals provided'
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return
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else
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endif
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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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@ -14,13 +14,6 @@ program four_idx_transform
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io_mo_two_e_integrals = 'Write'
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SOFT_TOUCH io_mo_two_e_integrals
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if (.true.) then
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PROVIDE ao_two_e_integrals_in_map
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endif
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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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endif
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if (.true.) then
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PROVIDE mo_two_e_integrals_in_map
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endif
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