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https://github.com/LCPQ/quantum_package
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removed set_generators_bitmasks_as_holes_and_particles from dress_zmq
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ade11beb25
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@ -293,17 +293,10 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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do k=1,N_int
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do k=1,N_int
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!if(buf%N > 0) then
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hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
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! hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
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hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2))
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! hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2))
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particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1))
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! particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1))
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particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2))
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! particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2))
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!else
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hole (k,1) = iand(psi_det_generators(k,1,i_generator), full_ijkl_bitmask(k))
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hole (k,2) = iand(psi_det_generators(k,2,i_generator), full_ijkl_bitmask(k))
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particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), full_ijkl_bitmask(k))
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particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), full_ijkl_bitmask(k))
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!end if
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enddo
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enddo
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@ -75,26 +75,19 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
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monoAdo = .true.
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monoAdo = .true.
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monoBdo = .true.
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monoBdo = .true.
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do k=1,N_int
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do k=1,N_int
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!hole (k,1) = iand(psi_det_generators(k,1,i_generator), generators_bitmask(k,1,s_hole,bitmask_index))
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hole (k,1) = iand(psi_det_generators(k,1,i_generator), generators_bitmask(k,1,s_hole,bitmask_index))
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!hole (k,2) = iand(psi_det_generators(k,2,i_generator), generators_bitmask(k,2,s_hole,bitmask_index))
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hole (k,2) = iand(psi_det_generators(k,2,i_generator), generators_bitmask(k,2,s_hole,bitmask_index))
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!particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), generators_bitmask(k,1,s_part,bitmask_index))
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particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), generators_bitmask(k,1,s_part,bitmask_index))
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!particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), generators_bitmask(k,2,s_part,bitmask_index))
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particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), generators_bitmask(k,2,s_part,bitmask_index))
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hole (k,1) = iand(psi_det_generators(k,1,i_generator), full_ijkl_bitmask(k))
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!hole (k,1) = iand(psi_det_generators(k,1,i_generator), full_ijkl_bitmask(k))
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hole (k,2) = iand(psi_det_generators(k,2,i_generator), full_ijkl_bitmask(k))
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!hole (k,2) = iand(psi_det_generators(k,2,i_generator), full_ijkl_bitmask(k))
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particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), full_ijkl_bitmask(k))
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!particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), full_ijkl_bitmask(k))
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particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), full_ijkl_bitmask(k))
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!particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), full_ijkl_bitmask(k))
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enddo
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enddo
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!if(i_generator == 34) then
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! call debug_det(psi_det_generators(1,1,34), N_int)
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! call debug_det(generators_bitmask(1,1,s_part,bitmask_index), N_int)
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! call debug_det(particle, N_int)
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! print *, "dddddddddddd"
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! stop
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!end if
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integer :: N_holes(2), N_particles(2)
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integer :: N_holes(2), N_particles(2)
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integer :: hole_list(N_int*bit_kind_size,2)
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integer :: hole_list(N_int*bit_kind_size,2)
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integer :: particle_list(N_int*bit_kind_size,2)
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integer :: particle_list(N_int*bit_kind_size,2)
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@ -5,7 +5,7 @@ subroutine dress_zmq()
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read_wf = .True.
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read_wf = .True.
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SOFT_TOUCH read_wf
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SOFT_TOUCH read_wf
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call set_generators_bitmasks_as_holes_and_particles
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if (.True.) then
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if (.True.) then
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integer :: i,j
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integer :: i,j
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do j=1,N_states
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do j=1,N_states
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@ -1,9 +1,10 @@
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program mrcc_sto
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program shifted_bk
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! TODO
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! TODO
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END_DOC
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END_DOC
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call diagonalize_CI()
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call diagonalize_CI()
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call dress_zmq()
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call dress_zmq()
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end
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end
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@ -64,7 +65,7 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
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do i=1,Nstates
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do i=1,Nstates
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de = E0_denominator(i) - haa
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de = E0_denominator(i) - haa
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if(DABS(de) < 1D-2) cycle
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if(DABS(de) < 1D-5) cycle
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c_alpha = a_h_psi(i) / de
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c_alpha = a_h_psi(i) / de
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