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moved from touch to soft_touch state_following_casscf in casscf.irp.f
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@ -4,8 +4,8 @@ program casscf
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! TODO : Put the documentation of the program here
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! TODO : Put the documentation of the program here
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END_DOC
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END_DOC
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call reorder_orbitals_for_casscf
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call reorder_orbitals_for_casscf
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no_vvvv_integrals = .True.
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! no_vvvv_integrals = .True.
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touch no_vvvv_integrals
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! touch no_vvvv_integrals
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pt2_max = 0.005
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pt2_max = 0.005
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SOFT_TOUCH pt2_max
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SOFT_TOUCH pt2_max
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n_det_max_full = 500
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n_det_max_full = 500
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@ -63,7 +63,7 @@ subroutine run
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SOFT_TOUCH mo_coef N_det pt2_max psi_det psi_coef
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SOFT_TOUCH mo_coef N_det pt2_max psi_det psi_coef
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if(iteration .gt. 3)then
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if(iteration .gt. 3)then
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state_following_casscf = state_following_casscf_save
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state_following_casscf = state_following_casscf_save
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touch state_following_casscf
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soft_touch state_following_casscf
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endif
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endif
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endif
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endif
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@ -32,7 +32,8 @@ subroutine davidson_diag_sx_mat(N_st, u_in, energies)
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print*,'Number of possibly interesting states = ',N_st
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print*,'Number of possibly interesting states = ',N_st
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print*,'Corresponding diagonal elements of the SX matrix '
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print*,'Corresponding diagonal elements of the SX matrix '
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u_in = 0.d0
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u_in = 0.d0
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do i = 1, N_st
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do i = 1, min(N_st, N_st_diag_in)
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! do i = 1, N_st
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j = list_guess(i)
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j = list_guess(i)
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print*,'i,j',i,j
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print*,'i,j',i,j
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print*,'SX(i,i) = ',H_jj(j)
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print*,'SX(i,i) = ',H_jj(j)
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