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https://github.com/LCPQ/quantum_package
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fixed phases - no more isInCassd
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@ -138,14 +138,14 @@ subroutine mrsc2_dressing_slave(thread,iproc)
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komon(kn) = i
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call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ji,N_int)
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if(I_i /= J) call get_excitation(psi_ref(1,1,I_i),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ii,N_int)
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if(I_i == J) phase_Ii = phase_Ji
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! call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ji,N_int)
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! if(I_i /= J) call get_excitation(psi_ref(1,1,I_i),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ii,N_int)
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! if(I_i == J) phase_Ii = phase_Ji
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do i_state = 1,N_states
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dkI = h_(J,i) * h_(i_I,i) * lambda_mrcc(i_state, i)
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dleat(i_state, kn, 1) = dkI * phase_Ii
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dleat(i_state, kn, 2) = dkI * phase_Ji
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dleat(i_state, kn, 1) = dkI
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dleat(i_state, kn, 2) = dkI
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end do
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end do
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@ -158,7 +158,7 @@ subroutine mrsc2_dressing_slave(thread,iproc)
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i = komon(m)
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if(HP(1,i) + HP(1,k) <= 2 .and. HP(2,i) + HP(2,k) <= 2) cycle
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!if(HP(1,i) + HP(1,k) <= 2 .and. HP(2,i) + HP(2,k) <= 2) cycle
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hJi = h_(J,i)
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hIi = h_(i_I,i)
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@ -166,14 +166,18 @@ subroutine mrsc2_dressing_slave(thread,iproc)
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call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
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if(.not. ok) cycle
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if(HP(1,i) + HP(1,k) <= 2 .and. HP(2,i) + HP(2,k) <= 2) then
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if(is_in_wavefunction(det_tmp, N_int)) cycle
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end if
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!if(isInCassd(det_tmp, N_int)) cycle
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do i_state = 1, N_states
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if(lambda_mrcc(i_state, i) == 0d0) cycle
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call get_excitation(det_tmp,psi_non_ref(1,1,l),exc_IJ,degree2,phase_al,N_int)
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contrib = h_(i_I,k) * lambda_mrcc(i_state, k) * dleat(i_state, m, 2) * phase_al
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! call get_excitation(det_tmp,psi_non_ref(1,1,l),exc_IJ,degree2,phase_al,N_int)
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contrib = h_(i_I,k) * lambda_mrcc(i_state, k) * dleat(i_state, m, 2)! * phase_al
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! if(l /= det_cepa0_idx(linked(ll, J))) stop "SPTPqsdT"
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delta(i_state,ll,1) += contrib
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if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
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@ -181,9 +185,9 @@ subroutine mrsc2_dressing_slave(thread,iproc)
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endif
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if(I_i == J) cycle
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call get_excitation(det_tmp,psi_non_ref(1,1,k),exc_IJ,degree2,phase_al,N_int)
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! call get_excitation(det_tmp,psi_non_ref(1,1,k),exc_IJ,degree2,phase_al,N_int)
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! cj_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state)
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contrib = h_(J,l) * lambda_mrcc(i_state, l) * dleat(i_state, m, 1) * phase_al
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contrib = h_(J,l) * lambda_mrcc(i_state, l) * dleat(i_state, m, 1)! * phase_al
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! if(k /= linked(kk, I_i)) stop "SPTPT"
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delta(i_state,kk,2) += contrib
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!delta(i_state,det_cepa0_idx(k),2) += contrib
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