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697 lines
19 KiB
Fortran
697 lines
19 KiB
Fortran
use map_module
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!! AO Map
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!! ======
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BEGIN_PROVIDER [ type(map_type), ao_integrals_map ]
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&BEGIN_PROVIDER [ type(map_type), ao_integrals_map_2 ]
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implicit none
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BEGIN_DOC
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! AO integrals
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END_DOC
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integer(key_kind) :: key_max
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integer(map_size_kind) :: sze
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call two_e_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max)
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if (is_periodic) then
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sze = key_max*2
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call map_init(ao_integrals_map,sze)
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call map_init(ao_integrals_map_2,sze)
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print*, 'AO maps initialized (complex): ', 2*sze
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else
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sze = key_max
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call map_init(ao_integrals_map,sze)
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call map_init(ao_integrals_map_2,1_map_size_kind)
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print*, 'AO map initialized : ', sze
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endif
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END_PROVIDER
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subroutine two_e_integrals_index(i,j,k,l,i1)
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use map_module
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implicit none
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BEGIN_DOC
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! Gives a unique index for i,j,k,l using permtuation symmetry.
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! i <-> k, j <-> l, and (i,k) <-> (j,l)
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END_DOC
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integer, intent(in) :: i,j,k,l
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integer(key_kind), intent(out) :: i1
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integer(key_kind) :: p,q,r,s,i2
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p = min(i,k)
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r = max(i,k)
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p = p+shiftr(r*r-r,1)
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q = min(j,l)
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s = max(j,l)
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q = q+shiftr(s*s-s,1)
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i1 = min(p,q)
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i2 = max(p,q)
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i1 = i1+shiftr(i2*i2-i2,1)
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end
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subroutine two_e_integrals_index_periodic(i,j,k,l,i1,p,q)
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use map_module
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implicit none
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BEGIN_DOC
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! Gives a unique index for i,j,k,l using permtuation symmetry.
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! i <-> k, j <-> l, and (i,k) <-> (j,l)
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END_DOC
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integer, intent(in) :: i,j,k,l
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integer(key_kind), intent(out) :: i1
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integer(key_kind) :: r,s,i2
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integer(key_kind),intent(out) :: p,q
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p = min(i,k)
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r = max(i,k)
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p = p+shiftr(r*r-r,1)
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q = min(j,l)
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s = max(j,l)
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q = q+shiftr(s*s-s,1)
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i1 = min(p,q)
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i2 = max(p,q)
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i1 = i1+shiftr(i2*i2-i2,1)
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end
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subroutine two_e_integrals_index_reverse(i,j,k,l,i1)
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use map_module
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implicit none
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BEGIN_DOC
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! Computes the 4 indices $i,j,k,l$ from a unique index $i_1$.
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! For 2 indices $i,j$ and $i \le j$, we have
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! $p = i(i-1)/2 + j$.
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! The key point is that because $j < i$,
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! $i(i-1)/2 < p \le i(i+1)/2$. So $i$ can be found by solving
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! $i^2 - i - 2p=0$. One obtains $i=1 + \sqrt{1+8p}/2$
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! and $j = p - i(i-1)/2$.
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! This rule is applied 3 times. First for the symmetry of the
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! pairs (i,k) and (j,l), and then for the symmetry within each pair.
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END_DOC
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integer, intent(out) :: i(8),j(8),k(8),l(8)
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integer(key_kind), intent(in) :: i1
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integer(key_kind) :: i2,i3
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i = 0
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i2 = ceiling(0.5d0*(dsqrt(dble(shiftl(i1,3)+1))-1.d0))
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l(1) = ceiling(0.5d0*(dsqrt(dble(shiftl(i2,3)+1))-1.d0))
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i3 = i1 - shiftr(i2*i2-i2,1)
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k(1) = ceiling(0.5d0*(dsqrt(dble(shiftl(i3,3)+1))-1.d0))
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j(1) = int(i2 - shiftr(l(1)*l(1)-l(1),1),4)
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i(1) = int(i3 - shiftr(k(1)*k(1)-k(1),1),4)
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!ijkl
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i(2) = i(1) !ilkj
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j(2) = l(1)
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k(2) = k(1)
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l(2) = j(1)
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i(3) = k(1) !kjil
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j(3) = j(1)
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k(3) = i(1)
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l(3) = l(1)
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i(4) = k(1) !klij
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j(4) = l(1)
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k(4) = i(1)
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l(4) = j(1)
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i(5) = j(1) !jilk
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j(5) = i(1)
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k(5) = l(1)
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l(5) = k(1)
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i(6) = j(1) !jkli
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j(6) = k(1)
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k(6) = l(1)
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l(6) = i(1)
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i(7) = l(1) !lijk
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j(7) = i(1)
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k(7) = j(1)
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l(7) = k(1)
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i(8) = l(1) !lkji
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j(8) = k(1)
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k(8) = j(1)
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l(8) = i(1)
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integer :: ii, jj
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do ii=2,8
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do jj=1,ii-1
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if ( (i(ii) == i(jj)).and. &
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(j(ii) == j(jj)).and. &
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(k(ii) == k(jj)).and. &
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(l(ii) == l(jj)) ) then
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i(ii) = 0
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exit
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endif
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enddo
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enddo
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! This has been tested with up to 1000 AOs, and all the reverse indices are
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! correct ! We can remove the test
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! do ii=1,8
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! if (i(ii) /= 0) then
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! call two_e_integrals_index(i(ii),j(ii),k(ii),l(ii),i2)
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! if (i1 /= i2) then
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! print *, i1, i2
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! print *, i(ii), j(ii), k(ii), l(ii)
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! stop 'two_e_integrals_index_reverse failed'
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! endif
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! endif
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! enddo
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end
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BEGIN_PROVIDER [ integer, ao_integrals_cache_min ]
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&BEGIN_PROVIDER [ integer, ao_integrals_cache_max ]
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implicit none
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BEGIN_DOC
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! Min and max values of the AOs for which the integrals are in the cache
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END_DOC
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ao_integrals_cache_min = max(1,ao_num - 63)
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ao_integrals_cache_max = ao_num
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_integrals_cache, (0:64*64*64*64) ]
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implicit none
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BEGIN_DOC
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! Cache of AO integrals for fast access
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END_DOC
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PROVIDE ao_two_e_integrals_in_map
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integer :: i,j,k,l,ii
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integer(key_kind) :: idx, idx2
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real(integral_kind) :: integral
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real(integral_kind) :: tmp_re, tmp_im
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integer(key_kind) :: idx_re,idx_im
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!$OMP PARALLEL DO PRIVATE (i,j,k,l,idx,ii,integral)
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do l=ao_integrals_cache_min,ao_integrals_cache_max
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do k=ao_integrals_cache_min,ao_integrals_cache_max
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do j=ao_integrals_cache_min,ao_integrals_cache_max
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do i=ao_integrals_cache_min,ao_integrals_cache_max
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!DIR$ FORCEINLINE
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call two_e_integrals_index(i,j,k,l,idx)
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!DIR$ FORCEINLINE
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call map_get(ao_integrals_map,idx,integral)
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ii = l-ao_integrals_cache_min
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ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
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ao_integrals_cache(ii) = integral
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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double precision function get_ao_two_e_integral(i,j,k,l,map) result(result)
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use map_module
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implicit none
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BEGIN_DOC
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! Gets one AO bi-electronic integral from the AO map
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END_DOC
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integer, intent(in) :: i,j,k,l
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integer(key_kind) :: idx
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type(map_type), intent(inout) :: map
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integer :: ii
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real(integral_kind) :: tmp
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PROVIDE ao_two_e_integrals_in_map ao_integrals_cache ao_integrals_cache_min
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!DIR$ FORCEINLINE
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if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
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tmp = 0.d0
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else if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < ao_integrals_threshold) then
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tmp = 0.d0
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else
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ii = l-ao_integrals_cache_min
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ii = ior(ii, k-ao_integrals_cache_min)
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ii = ior(ii, j-ao_integrals_cache_min)
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ii = ior(ii, i-ao_integrals_cache_min)
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if (iand(ii, -64) /= 0) then
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!DIR$ FORCEINLINE
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call two_e_integrals_index(i,j,k,l,idx)
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!DIR$ FORCEINLINE
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call map_get(map,idx,tmp)
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else
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ii = l-ao_integrals_cache_min
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ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
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tmp = ao_integrals_cache(ii)
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endif
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endif
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result = tmp
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end
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BEGIN_PROVIDER [ complex*16, ao_integrals_cache_periodic, (0:64*64*64*64) ]
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implicit none
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BEGIN_DOC
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! Cache of AO integrals for fast access
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END_DOC
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PROVIDE ao_two_e_integrals_in_map
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integer :: i,j,k,l,ii
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integer(key_kind) :: idx1, idx2
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real(integral_kind) :: tmp_re, tmp_im
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integer(key_kind) :: idx_re,idx_im
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complex(integral_kind) :: integral
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integer(key_kind) :: p,q,r,s,ik,jl
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logical :: ilek, jlel, iklejl
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complex*16 :: get_ao_two_e_integral_periodic_simple
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!$OMP PARALLEL DO PRIVATE (ilek,jlel,p,q,r,s, ik,jl,iklejl, &
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!$OMP i,j,k,l,idx1,idx2,tmp_re,tmp_im,idx_re,idx_im,ii,integral)
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do l=ao_integrals_cache_min,ao_integrals_cache_max
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do k=ao_integrals_cache_min,ao_integrals_cache_max
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do j=ao_integrals_cache_min,ao_integrals_cache_max
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do i=ao_integrals_cache_min,ao_integrals_cache_max
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!DIR$ FORCEINLINE
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integral = get_ao_two_e_integral_periodic_simple(i,j,k,l,&
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ao_integrals_map,ao_integrals_map_2)
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ii = l-ao_integrals_cache_min
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ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
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ao_integrals_cache_periodic(ii) = integral
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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subroutine ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx,sign)
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use map_module
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implicit none
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BEGIN_DOC
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! get position of periodic AO integral <ij|kl>
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! use_map1: true if integral is in first ao map, false if integral is in second ao map
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! idx: position of real part of integral in map (imag part is at idx+1)
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! sign: sign of imaginary part
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END_DOC
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integer, intent(in) :: i,j,k,l
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integer(key_kind), intent(out) :: idx
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logical, intent(out) :: use_map1
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double precision, intent(out) :: sign
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integer(key_kind) :: p,q,r,s,ik,jl,ij,kl
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logical :: iltk, jltl, ikltjl, ieqk, jeql, ikeqjl, ijeqkl
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! i.le.k, j.le.l, tri(i,k).le.tri(j,l)
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!DIR$ FORCEINLINE
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call two_e_integrals_index_periodic(i,j,k,l,idx,ik,jl)
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p = min(i,j)
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r = max(i,j)
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ij = p+shiftr(r*r-r,1)
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q = min(k,l)
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s = max(k,l)
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kl = q+shiftr(s*s-s,1)
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idx = 2*idx-1
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if (ij==kl) then !real, map1
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sign=0.d0
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use_map1=.True.
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else
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iltk = (i.lt.k)
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jltl = (j.lt.l)
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ieqk = (i.eq.k)
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jeql = (j.eq.l)
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ikltjl = (ik.lt.jl)
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ikeqjl = (ik.eq.jl)
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if (ikeqjl) then
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if (iltk) then
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sign=1.d0
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use_map1=.False.
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else
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sign=-1.d0
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use_map1=.False.
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endif
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else if (ieqk) then
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if (jltl) then
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sign=1.d0
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use_map1=.True.
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else
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sign=-1.d0
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use_map1=.True.
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endif
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else if (jeql) then
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if (iltk) then
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sign=1.d0
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use_map1=.True.
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else
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sign=-1.d0
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use_map1=.True.
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endif
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else if (iltk.eqv.ikltjl) then
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sign=1.d0
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use_map1=.False.
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else
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sign=-1.d0
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use_map1=.False.
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endif
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endif
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end
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complex*16 function get_ao_two_e_integral_periodic_simple(i,j,k,l,map,map2) result(result)
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use map_module
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implicit none
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BEGIN_DOC
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! Gets one AO bi-electronic integral from the AO map
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END_DOC
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integer, intent(in) :: i,j,k,l
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integer(key_kind) :: idx1,idx2,idx
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real(integral_kind) :: tmp_re, tmp_im
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integer(key_kind) :: idx_re,idx_im
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type(map_type), intent(inout) :: map,map2
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integer :: ii
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complex(integral_kind) :: tmp
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integer(key_kind) :: p,q,r,s,ik,jl
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logical :: ilek, jlel, iklejl,use_map1
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double precision :: sign
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! a.le.c, b.le.d, tri(a,c).le.tri(b,d)
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PROVIDE ao_two_e_integrals_in_map
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call ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx,sign)
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if (use_map1) then
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call map_get(map,idx,tmp_re)
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if (sign/=0.d0) then
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call map_get(map,idx+1,tmp_im)
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tmp_im *= sign
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else
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tmp_im=0.d0
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endif
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else
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call map_get(map2,idx,tmp_re)
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call map_get(map2,idx+1,tmp_im)
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tmp_im *= sign
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endif
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tmp = dcmplx(tmp_re,tmp_im)
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result = tmp
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end
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complex*16 function get_ao_two_e_integral_periodic(i,j,k,l,map,map2) result(result)
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use map_module
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implicit none
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BEGIN_DOC
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! Gets one AO bi-electronic integral from the AO map
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END_DOC
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integer, intent(in) :: i,j,k,l
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integer(key_kind) :: idx1,idx2
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real(integral_kind) :: tmp_re, tmp_im
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integer(key_kind) :: idx_re,idx_im
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type(map_type), intent(inout) :: map,map2
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integer :: ii
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complex(integral_kind) :: tmp
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complex(integral_kind) :: get_ao_two_e_integral_periodic_simple
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integer(key_kind) :: p,q,r,s,ik,jl
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logical :: ilek, jlel, iklejl
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! a.le.c, b.le.d, tri(a,c).le.tri(b,d)
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PROVIDE ao_two_e_integrals_in_map ao_integrals_cache_periodic ao_integrals_cache_min
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!DIR$ FORCEINLINE
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! if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
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! tmp = (0.d0,0.d0)
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! else if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < ao_integrals_threshold) then
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! tmp = (0.d0,0.d0)
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! else
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if (.True.) then
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ii = l-ao_integrals_cache_min
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ii = ior(ii, k-ao_integrals_cache_min)
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ii = ior(ii, j-ao_integrals_cache_min)
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ii = ior(ii, i-ao_integrals_cache_min)
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if (iand(ii, -64) /= 0) then
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tmp = get_ao_two_e_integral_periodic_simple(i,j,k,l,map,map2)
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else
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ii = l-ao_integrals_cache_min
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ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
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tmp = ao_integrals_cache_periodic(ii)
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endif
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result = tmp
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endif
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end
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subroutine get_ao_two_e_integrals(j,k,l,sze,out_val)
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use map_module
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BEGIN_DOC
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! Gets multiple AO bi-electronic integral from the AO map .
|
|
! All i are retrieved for j,k,l fixed.
|
|
! physicist convention : <ij|kl>
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|
END_DOC
|
|
implicit none
|
|
integer, intent(in) :: j,k,l, sze
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|
real(integral_kind), intent(out) :: out_val(sze)
|
|
|
|
integer :: i
|
|
integer(key_kind) :: hash
|
|
double precision :: thresh
|
|
PROVIDE ao_two_e_integrals_in_map ao_integrals_map
|
|
thresh = ao_integrals_threshold
|
|
|
|
if (ao_overlap_abs(j,l) < thresh) then
|
|
out_val = 0.d0
|
|
return
|
|
endif
|
|
|
|
double precision :: get_ao_two_e_integral
|
|
do i=1,sze
|
|
out_val(i) = get_ao_two_e_integral(i,j,k,l,ao_integrals_map)
|
|
enddo
|
|
|
|
end
|
|
|
|
|
|
subroutine get_ao_two_e_integrals_periodic(j,k,l,sze,out_val)
|
|
use map_module
|
|
BEGIN_DOC
|
|
! Gets multiple AO bi-electronic integral from the AO map .
|
|
! All i are retrieved for j,k,l fixed.
|
|
! physicist convention : <ij|kl>
|
|
END_DOC
|
|
implicit none
|
|
integer, intent(in) :: j,k,l, sze
|
|
complex*16, intent(out) :: out_val(sze)
|
|
|
|
integer :: i
|
|
integer(key_kind) :: hash
|
|
double precision :: thresh
|
|
PROVIDE ao_two_e_integrals_in_map ao_integrals_map
|
|
thresh = ao_integrals_threshold
|
|
|
|
if (ao_overlap_abs(j,l) < thresh) then
|
|
out_val = (0.d0,0.d0)
|
|
return
|
|
endif
|
|
|
|
complex*16 :: get_ao_two_e_integral_periodic
|
|
do i=1,sze
|
|
out_val(i) = get_ao_two_e_integral_periodic(i,j,k,l,ao_integrals_map,ao_integrals_map_2)
|
|
enddo
|
|
|
|
end
|
|
|
|
subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
|
|
use map_module
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Gets multiple AO bi-electronic integral from the AO map .
|
|
! All non-zero i are retrieved for j,k,l fixed.
|
|
END_DOC
|
|
integer, intent(in) :: j,k,l, sze
|
|
real(integral_kind), intent(out) :: out_val(sze)
|
|
integer, intent(out) :: out_val_index(sze),non_zero_int
|
|
|
|
integer :: i
|
|
integer(key_kind) :: hash
|
|
double precision :: thresh,tmp
|
|
if(is_periodic) then
|
|
print*,'not implemented for periodic:',irp_here
|
|
stop -1
|
|
endif
|
|
PROVIDE ao_two_e_integrals_in_map
|
|
thresh = ao_integrals_threshold
|
|
|
|
non_zero_int = 0
|
|
if (ao_overlap_abs(j,l) < thresh) then
|
|
out_val = 0.d0
|
|
return
|
|
endif
|
|
|
|
non_zero_int = 0
|
|
do i=1,sze
|
|
integer, external :: ao_l4
|
|
double precision, external :: ao_two_e_integral
|
|
!DIR$ FORCEINLINE
|
|
if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
|
|
cycle
|
|
endif
|
|
call two_e_integrals_index(i,j,k,l,hash)
|
|
call map_get(ao_integrals_map, hash,tmp)
|
|
if (dabs(tmp) < thresh ) cycle
|
|
non_zero_int = non_zero_int+1
|
|
out_val_index(non_zero_int) = i
|
|
out_val(non_zero_int) = tmp
|
|
enddo
|
|
|
|
end
|
|
|
|
|
|
subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out_val_index,non_zero_int)
|
|
use map_module
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Gets multiple AO bi-electronic integral from the AO map .
|
|
! All non-zero i are retrieved for j,k,l fixed.
|
|
END_DOC
|
|
double precision, intent(in) :: thresh
|
|
integer, intent(in) :: j,l, sze,sze_max
|
|
real(integral_kind), intent(out) :: out_val(sze_max)
|
|
integer, intent(out) :: out_val_index(2,sze_max),non_zero_int
|
|
|
|
integer :: i,k
|
|
integer(key_kind) :: hash
|
|
double precision :: tmp
|
|
|
|
if(is_periodic) then
|
|
print*,'not implemented for periodic:',irp_here
|
|
stop -1
|
|
endif
|
|
PROVIDE ao_two_e_integrals_in_map
|
|
non_zero_int = 0
|
|
if (ao_overlap_abs(j,l) < thresh) then
|
|
out_val = 0.d0
|
|
return
|
|
endif
|
|
|
|
non_zero_int = 0
|
|
do k = 1, sze
|
|
do i = 1, sze
|
|
integer, external :: ao_l4
|
|
double precision, external :: ao_two_e_integral
|
|
!DIR$ FORCEINLINE
|
|
if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
|
|
cycle
|
|
endif
|
|
call two_e_integrals_index(i,j,k,l,hash)
|
|
call map_get(ao_integrals_map, hash,tmp)
|
|
if (dabs(tmp) < thresh ) cycle
|
|
non_zero_int = non_zero_int+1
|
|
out_val_index(1,non_zero_int) = i
|
|
out_val_index(2,non_zero_int) = k
|
|
out_val(non_zero_int) = tmp
|
|
enddo
|
|
enddo
|
|
|
|
end
|
|
|
|
|
|
subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,sze_max,out_val,out_val_index,non_zero_int)
|
|
use map_module
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Gets multiple AO two-electron integrals from the AO map .
|
|
! All non-zero i are retrieved for j,k,l fixed.
|
|
END_DOC
|
|
double precision, intent(in) :: thresh
|
|
integer, intent(in) :: sze_max
|
|
integer, intent(in) :: j,l, n_list,list(2,sze_max)
|
|
real(integral_kind), intent(out) :: out_val(sze_max)
|
|
integer, intent(out) :: out_val_index(2,sze_max),non_zero_int
|
|
|
|
integer :: i,k
|
|
integer(key_kind) :: hash
|
|
double precision :: tmp
|
|
|
|
if(is_periodic) then
|
|
print*,'not implemented for periodic:',irp_here
|
|
stop -1
|
|
endif
|
|
PROVIDE ao_two_e_integrals_in_map
|
|
non_zero_int = 0
|
|
if (ao_overlap_abs(j,l) < thresh) then
|
|
out_val = 0.d0
|
|
return
|
|
endif
|
|
|
|
non_zero_int = 0
|
|
integer :: kk
|
|
do kk = 1, n_list
|
|
k = list(1,kk)
|
|
i = list(2,kk)
|
|
integer, external :: ao_l4
|
|
double precision, external :: ao_two_e_integral
|
|
!DIR$ FORCEINLINE
|
|
if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
|
|
cycle
|
|
endif
|
|
call two_e_integrals_index(i,j,k,l,hash)
|
|
call map_get(ao_integrals_map, hash,tmp)
|
|
if (dabs(tmp) < thresh ) cycle
|
|
non_zero_int = non_zero_int+1
|
|
out_val_index(1,non_zero_int) = i
|
|
out_val_index(2,non_zero_int) = k
|
|
out_val(non_zero_int) = tmp
|
|
enddo
|
|
|
|
end
|
|
|
|
|
|
|
|
|
|
function get_ao_map_size()
|
|
implicit none
|
|
integer (map_size_kind) :: get_ao_map_size
|
|
BEGIN_DOC
|
|
! Returns the number of elements in the AO map
|
|
END_DOC
|
|
get_ao_map_size = ao_integrals_map % n_elements + ao_integrals_map_2 % n_elements
|
|
end
|
|
|
|
subroutine clear_ao_map
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Frees the memory of the AO map
|
|
END_DOC
|
|
call map_deinit(ao_integrals_map)
|
|
FREE ao_integrals_map
|
|
call map_deinit(ao_integrals_map_2)
|
|
FREE ao_integrals_map_2
|
|
|
|
end
|
|
|
|
|
|
subroutine insert_into_ao_integrals_map(n_integrals,buffer_i, buffer_values)
|
|
use map_module
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Create new entry into AO map
|
|
END_DOC
|
|
|
|
integer, intent(in) :: n_integrals
|
|
integer(key_kind), intent(inout) :: buffer_i(n_integrals)
|
|
real(integral_kind), intent(inout) :: buffer_values(n_integrals)
|
|
|
|
call map_append(ao_integrals_map, buffer_i, buffer_values, n_integrals)
|
|
end
|
|
|
|
subroutine insert_into_ao_integrals_map_2(n_integrals,buffer_i, buffer_values)
|
|
use map_module
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Create new entry into AO map
|
|
END_DOC
|
|
|
|
integer, intent(in) :: n_integrals
|
|
integer(key_kind), intent(inout) :: buffer_i(n_integrals)
|
|
real(integral_kind), intent(inout) :: buffer_values(n_integrals)
|
|
|
|
call map_append(ao_integrals_map_2, buffer_i, buffer_values, n_integrals)
|
|
end
|
|
|
|
|