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https://github.com/QuantumPackage/qp2.git
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Updated binary search and added cfg_somo_min.
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@ -460,6 +460,7 @@ END_PROVIDER
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BEGIN_PROVIDER [ integer, cfg_seniority_index, (0:elec_num) ]
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&BEGIN_PROVIDER [ integer, cfg_nsomo_max ]
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&BEGIN_PROVIDER [ integer, cfg_nsomo_min ]
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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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@ -467,9 +468,10 @@ END_PROVIDER
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!
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! cfg_nsomo_max : Max number of SOMO in the current wave function
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END_DOC
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integer :: i, k, s, sold
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integer :: i, k, s, sold, soldmin
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cfg_seniority_index(:) = -1
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sold = -1
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soldmin = 2000
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cfg_nsomo_max = 0
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do i=1,N_configuration
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s = 0
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@ -482,6 +484,10 @@ END_PROVIDER
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cfg_seniority_index(s) = i
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cfg_nsomo_max = s
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endif
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if (soldmin .GT. s ) then
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soldmin = s
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cfg_nsomo_min = s
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endif
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enddo
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END_PROVIDER
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@ -743,7 +749,7 @@ BEGIN_PROVIDER [ integer(bit_kind), dominant_dets_of_cfgs, (N_int,2,N_dominant_d
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enddo
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END_PROVIDER
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subroutine binary_search_cfg(cfgInp,addcfg)
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subroutine binary_search_cfg(cfgInp,addcfg,bit_tmp)
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use bitmasks
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implicit none
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BEGIN_DOC
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@ -755,29 +761,100 @@ subroutine binary_search_cfg(cfgInp,addcfg)
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END_DOC
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integer(bit_kind), intent(in) :: cfgInp(N_int,2)
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integer , intent(out) :: addcfg
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integer :: i,j,k,r,l
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integer*8 :: key, key2
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logical :: found
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!integer*8, allocatable :: bit_tmp(:)
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!integer*8, external :: configuration_search_key
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integer*8, intent(in) :: bit_tmp(0:N_configuration+1)
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!allocate(bit_tmp(0:N_configuration))
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!bit_tmp(0) = 0
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do i=1,N_configuration
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!bit_tmp(i) = configuration_search_key(psi_configuration(1,1,i),N_int)
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found = .True.
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do k=1,N_int
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found = found .and. (psi_configuration(k,1,i) == cfgInp(k,1)) &
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.and. (psi_configuration(k,2,i) == cfgInp(k,2))
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enddo
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if (found) then
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addcfg = i
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exit
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logical :: found
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integer :: l, r, j, k
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integer*8 :: key
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integer*8, external :: configuration_search_key
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key = configuration_search_key(cfgInp,N_int)
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! Binary search
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l = 0
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r = N_configuration+1
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IRP_IF WITHOUT_SHIFTRL
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j = ishft(r-l,-1)
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IRP_ELSE
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j = shiftr(r-l,1)
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IRP_ENDIF
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do while (j>=1)
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j = j+l
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if (bit_tmp(j) == key) then
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! Find 1st element which matches the key
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if (j > 1) then
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do while (j>1 .and. bit_tmp(j-1) == key)
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j = j-1
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enddo
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endif
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! Find correct element matching the key
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do while (bit_tmp(j) == key)
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found = .True.
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do k=1,N_int
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found = found .and. (psi_configuration(k,1,j) == cfgInp(k,1))&
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.and. (psi_configuration(k,2,j) == cfgInp(k,2))
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enddo
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if (found) then
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addcfg = j
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return
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endif
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j = j+1
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enddo
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addcfg = -1
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return
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else if (bit_tmp(j) > key) then
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r = j
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else
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l = j
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endif
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IRP_IF WITHOUT_SHIFTRL
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j = ishft(r-l,-1)
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IRP_ELSE
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j = shiftr(r-l,1)
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IRP_ENDIF
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enddo
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addcfg = -1
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return
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end subroutine
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!subroutine binary_search_cfg(cfgInp,addcfg)
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! use bitmasks
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! implicit none
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! BEGIN_DOC
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! ! Documentation for binary_search
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! !
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! ! Does a binary search to find
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! ! the address of a configuration in a list of
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! ! configurations.
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! END_DOC
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! integer(bit_kind), intent(in) :: cfgInp(N_int,2)
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! integer , intent(out) :: addcfg
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! integer :: i,j,k,r,l
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! integer*8 :: key, key2
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! logical :: found
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! !integer*8, allocatable :: bit_tmp(:)
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! !integer*8, external :: configuration_search_key
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!
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! !allocate(bit_tmp(0:N_configuration))
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! !bit_tmp(0) = 0
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! do i=1,N_configuration
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! !bit_tmp(i) = configuration_search_key(psi_configuration(1,1,i),N_int)
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! found = .True.
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! do k=1,N_int
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! found = found .and. (psi_configuration(k,1,i) == cfgInp(k,1)) &
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! .and. (psi_configuration(k,2,i) == cfgInp(k,2))
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! enddo
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! if (found) then
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! addcfg = i
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! exit
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! endif
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! enddo
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!
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!end subroutine
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!
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BEGIN_PROVIDER [ integer, psi_configuration_to_psi_det, (2,N_configuration) ]
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&BEGIN_PROVIDER [ integer, psi_configuration_to_psi_det_data, (N_det) ]
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