212 lines
7.7 KiB
Fortran
212 lines
7.7 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer, iunit_two_body_dm_aa ]
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&BEGIN_PROVIDER [ integer, iunit_two_body_dm_ab ]
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&BEGIN_PROVIDER [ integer, iunit_two_body_dm_bb ]
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implicit none
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use bitmasks
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BEGIN_DOC
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! Temporary files for 2-body dm calculation
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END_DOC
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integer :: getUnitAndOpen
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iunit_two_body_dm_aa = getUnitAndOpen(trim(ezfio_filename)//'/work/two_body_aa.tmp','w')
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iunit_two_body_dm_ab = getUnitAndOpen(trim(ezfio_filename)//'/work/two_body_ab.tmp','w')
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iunit_two_body_dm_bb = getUnitAndOpen(trim(ezfio_filename)//'/work/two_body_bb.tmp','w')
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! Compute two body DM in file
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integer :: k,l,degree, idx,i
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integer :: exc(0:2,2,2),n_occ_alpha
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double precision :: phase, coef
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integer :: h1,h2,p1,p2,s1,s2
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double precision :: ck, cl
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character*(128), parameter :: f = '(i8,4(x,i5),x,d16.8)'
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do k=1,det_num
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ck = (det_coef_provider(k)+det_coef_provider(k))
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do l=1,k-1
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cl = det_coef_provider(l)
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call get_excitation_degree(det_provider(1,1,k),det_provider(1,1,l),degree,N_int)
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if (degree == 2) then
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call get_double_excitation(det_provider(1,1,k),det_provider(1,1,l),exc,phase,N_int)
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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call bielec_integrals_index(h1,h2,p1,p2,idx)
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ckl = phase*ck*cl
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select case (s1+s2)
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case(2) ! alpha alpha
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write(iunit_two_body_dm_aa,f) idx, h1,h2,p1,p2, ckl
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call bielec_integrals_index(h1,h2,p2,p1,idx)
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write(iunit_two_body_dm_aa,f) idx, h1,h2,p2,p1, -ckl
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case(3) ! alpha beta
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write(iunit_two_body_dm_ab,f) idx, h1,h2,p1,p2, ckl
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case(4) ! beta beta
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write(iunit_two_body_dm_bb,f) idx, h1,h2,p1,p2, ckl
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call bielec_integrals_index(h1,h2,p2,p1,idx)
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write(iunit_two_body_dm_bb,f) idx, h1,h2,p2,p1, -ckl
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end select
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else if (degree == 1) then
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call get_mono_excitation(det_provider(1,1,k),det_provider(1,1,l),exc,phase,N_int)
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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double precision :: ckl
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ckl = phase*ck*cl
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call bitstring_to_list(det_provider(1,1,k), occ(1,1), n_occ_alpha, N_int)
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call bitstring_to_list(det_provider(1,2,k), occ(1,2), n_occ_alpha, N_int)
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select case (s1)
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case (1) ! Alpha single excitation
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integer :: occ(N_int*bit_kind_size,2)
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do i = 1, elec_alpha_num
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p2=occ(i,1)
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h2=p2
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call bielec_integrals_index(h1,h2,p1,p2,idx)
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write(iunit_two_body_dm_aa,f) idx, h1,h2,p1,p2, ckl
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call bielec_integrals_index(h1,h2,p2,p1,idx)
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write(iunit_two_body_dm_aa,f) idx, h1,h2,p2,p1, -ckl
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enddo
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do i = 1, elec_beta_num
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p2=occ(i,2)
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h2=p2
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call bielec_integrals_index(h1,h2,p1,p2,idx)
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write(iunit_two_body_dm_ab,f) idx, h1,h2,p1,p2, ckl
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enddo
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case (2) ! Beta single excitation
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do i = 1, elec_alpha_num
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p2=occ(i,1)
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h2=p2
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call bielec_integrals_index(h1,h2,p1,p2,idx)
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write(iunit_two_body_dm_ab,f) idx, h1,h2,p1,p2, ckl
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enddo
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do i = 1, elec_beta_num
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p2=occ(i,2)
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h2=p2
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call bielec_integrals_index(h1,h2,p1,p2,idx)
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write(iunit_two_body_dm_bb,f) idx, h1,h2,p1,p2, ckl
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call bielec_integrals_index(h1,h2,p2,p1,idx)
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write(iunit_two_body_dm_bb,f) idx, h1,h2,p2,p1, -ckl
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enddo
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end select
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endif
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enddo
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enddo
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! Sort file
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! Merge coefs
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close(iunit_two_body_dm_aa)
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close(iunit_two_body_dm_ab)
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close(iunit_two_body_dm_bb)
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character*(128) :: filename
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filename = trim(ezfio_filename)//'/work/two_body_aa.tmp'
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call system('sort -n '//trim(filename)//' > '//trim(filename)//'2 ; cp '//trim(filename)//'2 '//trim(filename))
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filename = trim(ezfio_filename)//'/work/two_body_ab.tmp'
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call system('sort -n '//trim(filename)//' > '//trim(filename)//'2 ; cp '//trim(filename)//'2 '//trim(filename))
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filename = trim(ezfio_filename)//'/work/two_body_bb.tmp'
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call system('sort -n '//trim(filename)//' > '//trim(filename)//'2 ; cp '//trim(filename)//'2 '//trim(filename))
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iunit_two_body_dm_aa = getUnitAndOpen(trim(ezfio_filename)//'/work/two_body_aa.tmp','r')
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iunit_two_body_dm_ab = getUnitAndOpen(trim(ezfio_filename)//'/work/two_body_ab.tmp','r')
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iunit_two_body_dm_bb = getUnitAndOpen(trim(ezfio_filename)//'/work/two_body_bb.tmp','r')
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END_PROVIDER
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BEGIN_TEMPLATE
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BEGIN_PROVIDER [ integer, size_two_body_dm_$AA ]
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implicit none
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use bitmasks
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BEGIN_DOC
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! Size of the two body $ALPHA density matrix
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END_DOC
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integer *8 :: key, key_old
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rewind(iunit_two_body_dm_$AA)
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size_two_body_dm_$AA = 0
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key = 0_8
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key_old = key
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do while (.True.)
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read(iunit_two_body_dm_$AA,*,END=99) key
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if (key /= key_old) then
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size_two_body_dm_$AA += 1
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key_old = key
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endif
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end do
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99 continue
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END_PROVIDER
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BEGIN_PROVIDER [ integer, two_body_dm_index_$AA, (4,size_two_body_dm_$AA) ]
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&BEGIN_PROVIDER [ double precision, two_body_dm_value_$AA, (size_two_body_dm_$AA) ]
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implicit none
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use bitmasks
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BEGIN_DOC
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! Two body $ALPHA density matrix
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END_DOC
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rewind(iunit_two_body_dm_$AA)
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integer *8 :: key, key_old
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integer :: ii, i,j,k,l
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double precision :: c
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key = 0_8
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key_old = key
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ii = 0
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do while (.True.)
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read(iunit_two_body_dm_$AA,*,END=99) key, i,j,k,l, c
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if (key /= key_old) then
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ii += 1
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two_body_dm_index_$AA(1,ii) = i
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two_body_dm_index_$AA(2,ii) = j
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two_body_dm_index_$AA(3,ii) = k
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two_body_dm_index_$AA(4,ii) = l
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two_body_dm_value_$AA(ii) = 0.d0
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key_old = key
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endif
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two_body_dm_value_$AA(ii) += c
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enddo
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99 continue
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close(iunit_two_body_dm_$AA, status='DELETE')
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END_PROVIDER
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SUBST [ AA, ALPHA ]
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aa ; alpha-alpha ;;
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ab ; alpha-beta ;;
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bb ; beta-beta ;;
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END_TEMPLATE
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BEGIN_PROVIDER [ double precision, two_body_dm_diag_aa, (mo_tot_num,mo_tot_num)]
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&BEGIN_PROVIDER [ double precision, two_body_dm_diag_bb, (mo_tot_num,mo_tot_num)]
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&BEGIN_PROVIDER [ double precision, two_body_dm_diag_ab, (mo_tot_num,mo_tot_num)]
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implicit none
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use bitmasks
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BEGIN_DOC
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! diagonal part of the two body density matrix
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END_DOC
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integer :: i,j,k,e1,e2
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integer :: occ(N_int*bit_kind_size,2)
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double precision :: ck
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integer :: n_occ_alpha
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two_body_dm_diag_aa=0.d0
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two_body_dm_diag_ab=0.d0
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two_body_dm_diag_bb=0.d0
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do k = 1, det_num
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call bitstring_to_list(det_provider(1,1,k), occ(1,1), n_occ_alpha, N_int)
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call bitstring_to_list(det_provider(1,2,k), occ(1,2), n_occ_alpha, N_int)
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ck = det_coef_provider(k) * det_coef_provider(k)
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do i = 1,elec_alpha_num
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e1=occ(i,1)
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do j = 1,elec_alpha_num
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e2=occ(j,1)
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! alpha-alpha
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two_body_dm_diag_aa(e1,e2) = two_body_dm_diag_aa(e1,e2) + ck
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enddo
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do j = 1,elec_beta_num
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e2=occ(j,2)
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! alpha-beta
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two_body_dm_diag_ab(e1,e2) = two_body_dm_diag_ab(e1,e2) + ck
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enddo
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enddo
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do i = 1,elec_beta_num
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e1=occ(i,2)
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do j = 1,elec_beta_num
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e2=occ(j,2)
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! beta-beta
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two_body_dm_diag_bb(e1,e2) = two_body_dm_diag_bb(e1,e2) + ck
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enddo
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enddo
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enddo
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END_PROVIDER
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