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488 lines
13 KiB
Fortran
488 lines
13 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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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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sze = key_max
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call map_init(ao_integrals_map,sze)
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print*, 'AO map initialized : ', sze
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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_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
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real(integral_kind) :: integral
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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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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 .
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! All i are retrieved for j,k,l fixed.
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! physicist convention : <ij|kl>
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END_DOC
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implicit none
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integer, intent(in) :: j,k,l, sze
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real(integral_kind), intent(out) :: out_val(sze)
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integer :: i
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integer(key_kind) :: hash
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double precision :: thresh
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PROVIDE ao_two_e_integrals_in_map ao_integrals_map
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thresh = ao_integrals_threshold
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if (ao_overlap_abs(j,l) < thresh) then
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out_val = 0.d0
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return
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endif
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double precision :: get_ao_two_e_integral
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do i=1,sze
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out_val(i) = get_ao_two_e_integral(i,j,k,l,ao_integrals_map)
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enddo
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end
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subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
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use map_module
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implicit none
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BEGIN_DOC
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! Gets multiple AO bi-electronic integral from the AO map .
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! All non-zero i are retrieved for j,k,l fixed.
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END_DOC
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integer, intent(in) :: j,k,l, sze
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real(integral_kind), intent(out) :: out_val(sze)
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integer, intent(out) :: out_val_index(sze),non_zero_int
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integer :: i
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integer(key_kind) :: hash
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double precision :: thresh,tmp
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PROVIDE ao_two_e_integrals_in_map
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thresh = ao_integrals_threshold
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non_zero_int = 0
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if (ao_overlap_abs(j,l) < thresh) then
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out_val = 0.d0
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return
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endif
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non_zero_int = 0
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do i=1,sze
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integer, external :: ao_l4
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double precision, external :: ao_two_e_integral
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!DIR$ FORCEINLINE
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if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
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cycle
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endif
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call two_e_integrals_index(i,j,k,l,hash)
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call map_get(ao_integrals_map, hash,tmp)
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if (dabs(tmp) < thresh ) cycle
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non_zero_int = non_zero_int+1
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out_val_index(non_zero_int) = i
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out_val(non_zero_int) = tmp
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enddo
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end
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subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out_val_index,non_zero_int)
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use map_module
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implicit none
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BEGIN_DOC
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! Gets multiple AO bi-electronic integral from the AO map .
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! All non-zero i are retrieved for j,k,l fixed.
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END_DOC
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double precision, intent(in) :: thresh
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integer, intent(in) :: j,l, sze,sze_max
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real(integral_kind), intent(out) :: out_val(sze_max)
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integer, intent(out) :: out_val_index(2,sze_max),non_zero_int
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integer :: i,k
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integer(key_kind) :: hash
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double precision :: tmp
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PROVIDE ao_two_e_integrals_in_map
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non_zero_int = 0
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if (ao_overlap_abs(j,l) < thresh) then
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out_val = 0.d0
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return
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endif
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non_zero_int = 0
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do k = 1, sze
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do i = 1, sze
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integer, external :: ao_l4
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double precision, external :: ao_two_e_integral
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!DIR$ FORCEINLINE
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if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
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cycle
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endif
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call two_e_integrals_index(i,j,k,l,hash)
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call map_get(ao_integrals_map, hash,tmp)
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if (dabs(tmp) < thresh ) cycle
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non_zero_int = non_zero_int+1
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out_val_index(1,non_zero_int) = i
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out_val_index(2,non_zero_int) = k
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out_val(non_zero_int) = tmp
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enddo
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enddo
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end
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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)
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use map_module
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implicit none
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BEGIN_DOC
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! Gets multiple AO two-electron integrals from the AO map .
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! All non-zero i are retrieved for j,k,l fixed.
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END_DOC
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double precision, intent(in) :: thresh
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integer, intent(in) :: sze_max
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integer, intent(in) :: j,l, n_list,list(2,sze_max)
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real(integral_kind), intent(out) :: out_val(sze_max)
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integer, intent(out) :: out_val_index(2,sze_max),non_zero_int
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integer :: i,k
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integer(key_kind) :: hash
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double precision :: tmp
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PROVIDE ao_two_e_integrals_in_map
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non_zero_int = 0
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if (ao_overlap_abs(j,l) < thresh) then
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out_val = 0.d0
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return
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endif
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non_zero_int = 0
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integer :: kk
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do kk = 1, n_list
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k = list(1,kk)
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i = list(2,kk)
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integer, external :: ao_l4
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double precision, external :: ao_two_e_integral
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!DIR$ FORCEINLINE
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if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
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cycle
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endif
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call two_e_integrals_index(i,j,k,l,hash)
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call map_get(ao_integrals_map, hash,tmp)
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if (dabs(tmp) < thresh ) cycle
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non_zero_int = non_zero_int+1
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out_val_index(1,non_zero_int) = i
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out_val_index(2,non_zero_int) = k
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out_val(non_zero_int) = tmp
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enddo
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end
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function get_ao_map_size()
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implicit none
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integer (map_size_kind) :: get_ao_map_size
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BEGIN_DOC
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! Returns the number of elements in the AO map
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END_DOC
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get_ao_map_size = ao_integrals_map % n_elements
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end
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subroutine clear_ao_map
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implicit none
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BEGIN_DOC
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! Frees the memory of the AO map
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END_DOC
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call map_deinit(ao_integrals_map)
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FREE ao_integrals_map
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end
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subroutine insert_into_ao_integrals_map(n_integrals,buffer_i, buffer_values)
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use map_module
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implicit none
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BEGIN_DOC
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! Create new entry into AO map
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END_DOC
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integer, intent(in) :: n_integrals
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integer(key_kind), intent(inout) :: buffer_i(n_integrals)
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real(integral_kind), intent(inout) :: buffer_values(n_integrals)
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call map_append(ao_integrals_map, buffer_i, buffer_values, n_integrals)
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end
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subroutine dump_ao_integrals(filename)
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use map_module
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implicit none
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BEGIN_DOC
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! Save to disk the |AO| integrals
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END_DOC
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character*(*), intent(in) :: filename
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integer(cache_key_kind), pointer :: key(:)
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real(integral_kind), pointer :: val(:)
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integer*8 :: i,j, n
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if (.not.mpi_master) then
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return
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endif
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call ezfio_set_work_empty(.False.)
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open(unit=66,file=filename,FORM='unformatted')
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write(66) integral_kind, key_kind
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write(66) ao_integrals_map%sorted, ao_integrals_map%map_size, &
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ao_integrals_map%n_elements
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do i=0_8,ao_integrals_map%map_size
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write(66) ao_integrals_map%map(i)%sorted, ao_integrals_map%map(i)%map_size,&
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ao_integrals_map%map(i)%n_elements
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enddo
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do i=0_8,ao_integrals_map%map_size
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key => ao_integrals_map%map(i)%key
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val => ao_integrals_map%map(i)%value
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n = ao_integrals_map%map(i)%n_elements
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write(66) (key(j), j=1,n), (val(j), j=1,n)
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enddo
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close(66)
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end
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integer function load_ao_integrals(filename)
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implicit none
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BEGIN_DOC
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! Read from disk the |AO| integrals
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END_DOC
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character*(*), intent(in) :: filename
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integer*8 :: i
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integer(cache_key_kind), pointer :: key(:)
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real(integral_kind), pointer :: val(:)
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integer :: iknd, kknd
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integer*8 :: n, j
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load_ao_integrals = 1
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open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN')
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read(66,err=98,end=98) iknd, kknd
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if (iknd /= integral_kind) then
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print *, 'Wrong integrals kind in file :', iknd
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stop 1
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endif
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if (kknd /= key_kind) then
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print *, 'Wrong key kind in file :', kknd
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stop 1
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endif
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read(66,err=98,end=98) ao_integrals_map%sorted, ao_integrals_map%map_size,&
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ao_integrals_map%n_elements
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|
do i=0_8, ao_integrals_map%map_size
|
|
read(66,err=99,end=99) ao_integrals_map%map(i)%sorted, &
|
|
ao_integrals_map%map(i)%map_size, ao_integrals_map%map(i)%n_elements
|
|
call cache_map_reallocate(ao_integrals_map%map(i),ao_integrals_map%map(i)%map_size)
|
|
enddo
|
|
do i=0_8, ao_integrals_map%map_size
|
|
key => ao_integrals_map%map(i)%key
|
|
val => ao_integrals_map%map(i)%value
|
|
n = ao_integrals_map%map(i)%n_elements
|
|
read(66,err=99,end=99) (key(j), j=1,n), (val(j), j=1,n)
|
|
enddo
|
|
call map_sort(ao_integrals_map)
|
|
load_ao_integrals = 0
|
|
return
|
|
99 continue
|
|
call map_deinit(ao_integrals_map)
|
|
98 continue
|
|
stop 'Problem reading ao_integrals_map file in work/'
|
|
|
|
end
|
|
|