83 lines
1.7 KiB
Fortran
83 lines
1.7 KiB
Fortran
subroutine generate_fci_space
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use bitmasks
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implicit none
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BEGIN_DOC
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! Generates the complete FCI space
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END_DOC
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integer :: i, sze, ncore
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integer(bit_kind) :: o(N_int,2)
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integer(bit_kind) :: u, coremask
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ncore = 0
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coremask = 0_bit_kind
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do i=1,mo_num
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if (trim(mo_class(i)) == 'Core') then
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ncore += 1
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coremask = ibset(coremask,i-1)
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endif
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enddo
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o(1,1) = iand(full_ijkl_bitmask(1),not(coremask))
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o(1,2) = 0_bit_kind
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integer :: norb
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norb = mo_num
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do i=1,mo_num
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if (trim(mo_class(i)) == 'Deleted') then
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norb -= 1
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o(1,1) = ibclr(o(1,1) ,i-1)
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endif
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enddo
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if (norb > 64) then
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stop 'No more than 64 MOs'
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endif
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call configuration_to_dets_size(act_bitmask,n_det_alpha_unique,elec_alpha_num-ncore,N_int)
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TOUCH n_det_alpha_unique
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integer :: k,n,m
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integer(bit_kind) :: t, t1, t2
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k=0
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n = elec_alpha_num
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m = norb - n
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n = n
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u = shiftl(1_bit_kind,n) -1
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do while (u < shiftl(1_bit_kind,n+m))
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if (iand(coremask, u) == coremask) then
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k = k+1
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psi_det_alpha_unique(1,k) = u
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endif
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t = ior(u,u-1)
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t1 = t+1
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t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1)
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u = ior(t1,t2)
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enddo
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call configuration_to_dets_size(act_bitmask,n_det_beta_unique,elec_beta_num-ncore,N_int)
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TOUCH n_det_beta_unique
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k=0
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n = elec_beta_num
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m = norb - n
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u = shiftl(1_bit_kind,n) -1
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do while (u < shiftl(1_bit_kind,n+m))
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if (iand(coremask, u) == coremask) then
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k = k+1
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psi_det_beta_unique(1,k) = u
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endif
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t = ior(u,u-1)
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t1 = t+1
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t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1)
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u = ior(t1,t2)
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enddo
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call generate_all_alpha_beta_det_products
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print *, 'Ndet = ', N_det
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end
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