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minor fix
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@ -1,8 +1,6 @@
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use bitmasks
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BEGIN_PROVIDER [integer, ormas_mstart, (ormas_n_space) ]
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implicit none
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call
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implicit none
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BEGIN_DOC
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! first orbital idx in each active space
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@ -43,8 +41,6 @@ BEGIN_PROVIDER [integer, ormas_mstart, (ormas_n_space) ]
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END_PROVIDER
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BEGIN_PROVIDER [integer, ormas_min_e, (ormas_n_space) ]
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implicit none
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call
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implicit none
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BEGIN_DOC
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! min nelec in each active space
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@ -83,8 +79,6 @@ BEGIN_PROVIDER [integer, ormas_min_e, (ormas_n_space) ]
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END_PROVIDER
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BEGIN_PROVIDER [integer, ormas_max_e, (ormas_n_space) ]
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implicit none
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call
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implicit none
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BEGIN_DOC
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! max nelec in each active space
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@ -128,13 +122,14 @@ END_PROVIDER
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BEGIN_DOC
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! number of orbitals in each ormas space
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END_DOC
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integer :: i
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ormas_n_orb = 0
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ormas_n_orb(ormas_n_space) = mo_num + 1 - ormas_mstart(ormas_n_space)
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do i = ormas_n_space-1, 1, -1
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ormas_n_orb(i) = ormas_mstart(i+1) - ormas_mstart(i)
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ASSERT (ormas_n_orb(i).ge.1)
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enddo
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ormas_max_n_orb = max(ormas_n_orb)
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ormas_max_n_orb = maxval(ormas_n_orb)
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END_PROVIDER
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BEGIN_PROVIDER [ integer, ormas_list_orb, (ormas_max_n_orb, ormas_n_space) ]
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@ -142,6 +137,7 @@ BEGIN_PROVIDER [ integer, ormas_list_orb, (ormas_max_n_orb, ormas_n_space) ]
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BEGIN_DOC
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! list of orbitals in each ormas space
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END_DOC
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integer :: i,j,k
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ormas_list_orb = 0
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i = 1
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do j = 1, ormas_n_space
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@ -157,6 +153,7 @@ BEGIN_PROVIDER [ integer(bit_kind), ormas_bitmask, (N_int, ormas_n_space) ]
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BEGIN_DOC
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! bitmask for each ormas space
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END_DOC
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integer :: j
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ormas_bitmask = 0_bit_kind
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do j = 1, ormas_n_space
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call list_to_bitstring(ormas_bitmask(1,j), ormas_list_orb(:,j), ormas_n_orb(j), N_int)
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@ -202,7 +199,7 @@ logical function det_allowed_ormas(key_in)
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occ += popcnt(iand(ormas_bitmask(i,ispace),key_in(i,ispin)))
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enddo
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enddo
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if ((occ.lt.ormas_min_e(ispace)).or.(occ.gt.ormas_max_e(ispace)) return
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if ((occ.lt.ormas_min_e(ispace)).or.(occ.gt.ormas_max_e(ispace))) return
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enddo
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det_allowed_ormas = .True.
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end
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