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Fixing shiftedbk
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@ -14,9 +14,7 @@ subroutine alpha_callback(delta_ij_loc, i_generator, subset, csubset, iproc)
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integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2)
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do l=1,N_generators_bitmask
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call generate_singles_and_doubles(delta_ij_loc,i_generator,l,subset,csubset,iproc)
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enddo
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call generate_singles_and_doubles(delta_ij_loc,i_generator,subset,csubset,iproc)
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end subroutine
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@ -34,7 +32,7 @@ BEGIN_PROVIDER [ integer, psi_from_sorted_gen, (N_det) ]
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END_PROVIDER
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subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index, subset, csubset, iproc)
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subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, subset, csubset, iproc)
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use bitmasks
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implicit none
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BEGIN_DOC
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@ -42,7 +40,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
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END_DOC
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double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2)
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integer, intent(in) :: i_generator, subset, csubset, bitmask_index
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integer, intent(in) :: i_generator, subset, csubset
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integer, intent(in) :: iproc
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@ -78,10 +76,10 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
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! Masks adapted for MRCC
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do k=1,N_int
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hole (k,1) = iand(psi_det_generators(k,1,i_generator), ior(generators_bitmask(k,1,s_hole,bitmask_index),generators_bitmask(k,1,s_part,bitmask_index) ) )
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hole (k,2) = iand(psi_det_generators(k,2,i_generator), ior(generators_bitmask(k,2,s_hole,bitmask_index),generators_bitmask(k,2,s_part,bitmask_index) ) )
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particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), ior(generators_bitmask(k,1,s_part,bitmask_index),generators_bitmask(k,1,s_hole,bitmask_index)) )
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particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), ior(generators_bitmask(k,2,s_part,bitmask_index),generators_bitmask(k,2,s_hole,bitmask_index)) )
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hole (k,1) = iand(psi_det_generators(k,1,i_generator), ior(generators_bitmask(k,1,s_hole),generators_bitmask(k,1,s_part) ) )
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hole (k,2) = iand(psi_det_generators(k,2,i_generator), ior(generators_bitmask(k,2,s_hole),generators_bitmask(k,2,s_part) ) )
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particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), ior(generators_bitmask(k,1,s_part),generators_bitmask(k,1,s_hole)) )
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particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), ior(generators_bitmask(k,2,s_part),generators_bitmask(k,2,s_hole)) )
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enddo
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integer :: N_holes(2), N_particles(2)
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@ -50,14 +50,19 @@ subroutine run_wf
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! Dress
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! ---------
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if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) cycle
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
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if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
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if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'dress_stoch_istate',tmp,1) == -1) cycle
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dress_stoch_istate = int(tmp)
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pt2_e0_denominator(1:N_states) = energy(1:N_states)
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psi_energy(1:N_states) = energy(1:N_states)
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TOUCH psi_energy dress_stoch_istate state_average_weight
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TOUCH pt2_e0_denominator dress_stoch_istate state_average_weight threshold_generators selection_weight
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PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
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PROVIDE psi_bilinear_matrix_rows psi_det_sorted_gen_order psi_bilinear_matrix_order
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