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Sort CFG by seniority
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075933e823
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@ -286,7 +286,7 @@ end
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enddo
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!- Check
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! print *, 'Checking for duplicates in occ pattern'
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! print *, 'Checking for duplicates in configuration'
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! do i=1,N_configuration
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! do j=i+1,N_configuration
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! duplicate(1) = .True.
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@ -313,6 +313,29 @@ end
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END_PROVIDER
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BEGIN_PROVIDER [ integer, cfg_seniority_index, (0:elec_num) ]
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implicit none
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BEGIN_DOC
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! Returns the index in psi_configuration of the first cfg with
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! the requested seniority
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END_DOC
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integer :: i, k, s, sold
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cfg_seniority_index(:) = -1
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sold = -1
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do i=1,N_configuration
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s = 0
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do k=1,N_int
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if (psi_configuration(k,1,i) == 0_bit_kind) cycle
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s = s + popcnt(psi_configuration(k,1,i))
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enddo
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if (s /= sold) then
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sold = s
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cfg_seniority_index(s) = i
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endif
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer, det_to_configuration, (N_det) ]
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implicit none
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BEGIN_DOC
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@ -12,17 +12,34 @@ integer*8 function det_search_key(det,Nint)
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end
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integer*8 function configuration_search_key(det,Nint)
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integer*8 function configuration_search_key(cfg,Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Return an integer*8 corresponding to a determinant index for searching
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! Returns an integer*8 corresponding to a determinant index for searching.
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! The left-most 8 bits contain the number of open shells+1. This ensures that the CSF
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! are packed with the same seniority.
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: det(Nint,2)
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integer :: i
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integer(bit_kind), intent(in) :: cfg(Nint,2)
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integer :: i, n_open_shells
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integer*8 :: mask
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i = shiftr(elec_alpha_num, bit_kind_shift)+1
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configuration_search_key = int(shiftr(ior(det(i,1),det(i,2)),1)+sum(det),8)
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configuration_search_key = int(shiftr(ior(cfg(i,1),cfg(i,2)),1)+sum(cfg),8)
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mask = X'00FFFFFFFFFFFFFF'
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configuration_search_key = iand(mask,configuration_search_key)
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n_open_shells = 1
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do i=1,Nint
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if (cfg(i,1) == 0_bit_kind) cycle
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n_open_shells = n_open_shells + popcnt(cfg(i,1))
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enddo
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mask = n_open_shells
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mask = shiftl(mask,56)
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configuration_search_key = ior (mask,configuration_search_key)
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end
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@ -907,6 +907,10 @@ integer function get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id
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message = repeat(' ',512)
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rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 1024, 0)
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if (rc <= 0) then
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print *, rc
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stop "rc"
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end if
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rc = min(1024,rc)
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read(message(1:rc),*, end=10, err=10) reply
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if (trim(reply) == 'get_task_reply') then
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