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https://github.com/LCPQ/quantum_package
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thesis-like mrcc
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@ -233,7 +233,6 @@ END_PROVIDER
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subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error)
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use f77_zmq
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use selection_types
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implicit none
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@ -1,27 +0,0 @@
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program mrsc2sub
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implicit none
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double precision, allocatable :: energy(:)
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allocate (energy(N_states))
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!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
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mrmode = 3
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read_wf = .True.
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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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integer :: i,j
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do j=1,N_states
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do i=1,N_det
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psi_coef(i,j) = CI_eigenvectors(i,j)
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enddo
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enddo
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SOFT_TOUCH psi_coef
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endif
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call run(N_states,energy)
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if(do_pt2)then
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call run_pt2(N_states,energy)
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endif
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deallocate(energy)
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end
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@ -525,6 +525,11 @@ subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2)
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ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num)
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ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
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if(sum(popcnt(key_i(:,1))) /= elec_alpha_num) stop "STOP2P 1"
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if(sum(popcnt(key_i(:,2))) /= elec_beta_num) stop "STOP2P 2"
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if(sum(popcnt(key_j(:,1))) /= elec_alpha_num) stop "ST2OPP 3"
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if(sum(popcnt(key_j(:,2))) /= elec_beta_num) stop "ST2OPP 4"
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hij = 0.d0
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s2 = 0d0
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!DIR$ FORCEINLINE
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@ -626,7 +631,12 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
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ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num)
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ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num)
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ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
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if(sum(popcnt(key_i(:,1))) /= elec_alpha_num) stop "STOP2P 1"
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if(sum(popcnt(key_i(:,2))) /= elec_beta_num) stop "STOP2P 2"
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if(sum(popcnt(key_j(:,1))) /= elec_alpha_num) stop "ST2OPP 3"
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if(sum(popcnt(key_j(:,2))) /= elec_beta_num) stop "ST2OPP 4"
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hij = 0.d0
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!DIR$ FORCEINLINE
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call get_excitation_degree(key_i,key_j,degree,Nint)
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