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https://github.com/LCPQ/quantum_package
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Renamed psi_generators in psi_det_generators
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@ -62,17 +62,17 @@ program full_ci
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print *, 'CAS determinants'
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do i=1,N_det_generators
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do k=i,N_det_generators
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call get_excitation_degree(psi_generators(1,1,k),psi_det(1,1,i),degree,N_int)
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call get_excitation_degree(psi_det_generators(1,1,k),psi_det_generators(1,1,i),degree,N_int)
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exc_max = max(exc_max,degree)
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enddo
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call debug_det(psi_generators(1,1,i),N_int)
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call debug_det(psi_det_generators(1,1,i),N_int)
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print *, ''
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enddo
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print *, 'Max excitation degree in the CAS :', exc_max
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do i=1,N_det
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in_cas = .False.
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do k=1,N_det_generators
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call get_excitation_degree(psi_generators(1,1,k),psi_det(1,1,i),degree,N_int)
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call get_excitation_degree(psi_det_generators(1,1,k),psi_det(1,1,i),degree,N_int)
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if (degree == 0) then
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in_cas = .True.
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exit
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@ -421,32 +421,32 @@ subroutine $subroutine($params_main)
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do k=1,N_int
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mask(k,ispin,s_hole) = &
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iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
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psi_generators(k,ispin,i_generator) )
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psi_det_generators(k,ispin,i_generator) )
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mask(k,ispin,s_part) = &
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iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
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not(psi_generators(k,ispin,i_generator)) )
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not(psi_det_generators(k,ispin,i_generator)) )
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mask(k,ispin,d_hole1) = &
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iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
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psi_generators(k,ispin,i_generator) )
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psi_det_generators(k,ispin,i_generator) )
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mask(k,ispin,d_part1) = &
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iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
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not(psi_generators(k,ispin,i_generator)) )
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not(psi_det_generators(k,ispin,i_generator)) )
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mask(k,ispin,d_hole2) = &
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iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
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psi_generators(k,ispin,i_generator) )
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psi_det_generators(k,ispin,i_generator) )
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mask(k,ispin,d_part2) = &
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iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
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not(psi_generators(k,ispin,i_generator)) )
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not(psi_det_generators(k,ispin,i_generator)) )
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enddo
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enddo
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if($do_double_excitations)then
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call $subroutine_diexc(psi_generators(1,1,i_generator), &
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call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
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mask(1,1,d_hole1), mask(1,1,d_part1), &
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mask(1,1,d_hole2), mask(1,1,d_part2), &
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i_generator, 0 $params_post)
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endif
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if($do_mono_excitations)then
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call $subroutine_monoexc(psi_generators(1,1,i_generator), &
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call $subroutine_monoexc(psi_det_generators(1,1,i_generator), &
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mask(1,1,s_hole ), mask(1,1,s_part ), &
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i_generator, 0 $params_post)
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endif
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@ -481,33 +481,33 @@ subroutine $subroutine($params_main)
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do k=1,N_int
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mask(k,ispin,s_hole) = &
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iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
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psi_generators(k,ispin,i_generator) )
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psi_det_generators(k,ispin,i_generator) )
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mask(k,ispin,s_part) = &
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iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
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not(psi_generators(k,ispin,i_generator)) )
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not(psi_det_generators(k,ispin,i_generator)) )
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mask(k,ispin,d_hole1) = &
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iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
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psi_generators(k,ispin,i_generator) )
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psi_det_generators(k,ispin,i_generator) )
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mask(k,ispin,d_part1) = &
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iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
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not(psi_generators(k,ispin,i_generator)) )
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not(psi_det_generators(k,ispin,i_generator)) )
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mask(k,ispin,d_hole2) = &
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iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
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psi_generators(k,ispin,i_generator) )
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psi_det_generators(k,ispin,i_generator) )
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mask(k,ispin,d_part2) = &
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iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
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not (psi_generators(k,ispin,i_generator)) )
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not (psi_det_generators(k,ispin,i_generator)) )
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enddo
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enddo
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if($do_double_excitations)then
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call $subroutine_diexc(psi_generators(1,1,i_generator), &
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call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
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mask(1,1,d_hole1), mask(1,1,d_part1), &
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mask(1,1,d_hole2), mask(1,1,d_part2), &
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i_generator, iproc $params_post)
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endif
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if($do_mono_excitations)then
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call $subroutine_monoexc(psi_generators(1,1,i_generator), &
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call $subroutine_monoexc(psi_det_generators(1,1,i_generator), &
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mask(1,1,s_hole ), mask(1,1,s_part ), &
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i_generator, iproc $params_post)
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endif
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@ -31,7 +31,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
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call write_int(output_dets,N_det_generators,'Number of generators')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the generator is the
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@ -57,10 +57,10 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
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if (good) then
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m = m+1
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do k=1,N_int
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psi_generators(k,1,m) = psi_det(k,1,i)
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psi_generators(k,2,m) = psi_det(k,2,i)
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psi_det_generators(k,1,m) = psi_det(k,1,i)
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psi_det_generators(k,2,m) = psi_det(k,2,i)
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enddo
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! call debug_det(psi_generators(1,1,m),N_int)
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! call debug_det(psi_det_generators(1,1,m),N_int)
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endif
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enddo
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@ -34,7 +34,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
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call write_int(output_dets,N_det_generators,'Number of generators')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the generator is the
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@ -43,8 +43,8 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
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integer :: i, k
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do i=1,N_det
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do k=1,N_int
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psi_generators(k,1,i) = psi_det_sorted(k,1,i)
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psi_generators(k,2,i) = psi_det_sorted(k,2,i)
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psi_det_generators(k,1,i) = psi_det_sorted(k,1,i)
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psi_det_generators(k,2,i) = psi_det_sorted(k,2,i)
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enddo
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enddo
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@ -58,7 +58,7 @@ BEGIN_PROVIDER [integer, degree_max_generators]
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integer :: i,degree
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degree_max_generators = 0
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do i = 1, N_det_generators
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call get_excitation_degree(HF_bitmask,psi_generators(1,1,i),degree,N_int)
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call get_excitation_degree(HF_bitmask,psi_det_generators(1,1,i),degree,N_int)
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if(degree .gt. degree_max_generators)then
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degree_max_generators = degree
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endif
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@ -17,8 +17,8 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,N_det_generators) ]
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&BEGIN_PROVIDER [ double precision, psi_generators_coef, (N_det_generators,N_states)
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,N_det_generators) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_generators, (N_det_generators,N_states) ]
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implicit none
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BEGIN_DOC
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! read wf
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@ -29,11 +29,11 @@ END_PROVIDER
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if(ifirst == 0)then
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do i=1,N_det_generators
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do k=1,N_int
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psi_generators(k,1,i) = psi_det(k,1,i)
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psi_generators(k,2,i) = psi_det(k,2,i)
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psi_det_generators(k,1,i) = psi_det(k,1,i)
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psi_det_generators(k,2,i) = psi_det(k,2,i)
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enddo
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do k = 1, N_states
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psi_generators_coef(i,k) = psi_coef(i,k)
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psi_coef_generators(i,k) = psi_coef(i,k)
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enddo
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enddo
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ifirst = 1
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@ -20,7 +20,7 @@ subroutine mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,n_selected,det_buffer,Nin
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N_tq = 0
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do i=1,N_selected
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c_ref = connected_to_ref(det_buffer(1,1,i),psi_generators,Nint, &
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c_ref = connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, &
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i_generator,N_det_generators)
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if (c_ref /= 0) then
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@ -25,7 +25,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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ASSERT (N_st > 0)
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do i = 1,buffer_size
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c_ref = connected_to_ref(buffer(1,1,i),psi_generators,Nint,i_generator,N_det_generators)
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c_ref = connected_to_ref(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det_generators)
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if (c_ref /= 0) then
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cycle
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@ -76,7 +76,7 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_
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ASSERT (N_st > 0)
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do i = 1,buffer_size
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c_ref = connected_to_ref_by_mono(buffer(1,1,i),psi_generators,Nint,i_generator,N_det)
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c_ref = connected_to_ref_by_mono(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det)
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if (c_ref /= 0) then
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cycle
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@ -9,19 +9,20 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
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N_det_generators = 1
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ integer(bit_kind), psi_coef_generators, (1,N_states) ]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the generator is the
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! Hartree-Fock determinant
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END_DOC
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psi_generators = 0_bit_kind
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psi_det_generators = 0_bit_kind
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integer :: i,j,k
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integer :: degree
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do i=1,N_int
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psi_generators(i,1,1) = HF_bitmask(i,1)
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psi_generators(i,2,1) = HF_bitmask(i,2)
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psi_det_generators(i,1,1) = HF_bitmask(i,1)
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psi_det_generators(i,2,1) = HF_bitmask(i,2)
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enddo
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do j=1,N_det
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@ -32,12 +33,8 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
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endif
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end do
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do j=2,k
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psi_generators(:,:,j) = psi_det(:,:,j-1)
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enddo
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do j=k+1,N_det
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psi_generators(:,:,j) = psi_det(:,:,j)
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enddo
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psi_det_generators(:,:,1) = psi_det(:,:,j)
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psi_coef_generators(1,:) = psi_coef_generators(j,:)
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END_PROVIDER
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