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remove debug
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d827a909c4
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@ -60,12 +60,12 @@ subroutine apply_mo_rotation(R,prev_mos)
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prev_mos = mo_coef
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mo_coef = new_mos
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if (debug) then
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print*,'New mo_coef : '
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do i = 1, mo_num
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write(*,'(100(F10.5))') mo_coef(i,:)
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enddo
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endif
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!if (debug) then
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! print*,'New mo_coef : '
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! do i = 1, mo_num
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! write(*,'(100(F10.5))') mo_coef(i,:)
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! enddo
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!endif
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! Save the new MOs and change the label
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mo_label = 'MCSCF'
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@ -60,12 +60,12 @@ subroutine apply_mo_rotation(R,prev_mos)
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prev_mos = mo_coef
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mo_coef = new_mos
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if (debug) then
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print*,'New mo_coef : '
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do i = 1, mo_num
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write(*,'(100(F10.5))') mo_coef(i,:)
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enddo
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endif
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!if (debug) then
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! print*,'New mo_coef : '
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! do i = 1, mo_num
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! write(*,'(100(F10.5))') mo_coef(i,:)
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! enddo
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!endif
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! Save the new MOs and change the label
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mo_label = 'MCSCF'
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@ -1,2 +1,2 @@
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logical, parameter :: debug=.False.
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!logical, parameter :: debug=.False.
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double precision, parameter :: pi = 3.1415926535897932d0
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@ -295,9 +295,9 @@ subroutine trust_region_optimal_lambda(n,e_val,tmp_wtg,delta,lambda)
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print*, 'w_1^T . g =', tmp_wtg(1)
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! Debug
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if (debug) then
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print*, 'Iteration rho_2 lambda delta ||x|| |1-(||x||^2/delta^2)|'
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endif
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!if (debug) then
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! print*, 'Iteration rho_2 lambda delta ||x|| |1-(||x||^2/delta^2)|'
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!endif
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! Initialization
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i = 1
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@ -294,9 +294,9 @@ Resolution with the Newton method:
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print*, 'w_1^T . g =', tmp_wtg(1)
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! Debug
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if (debug) then
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print*, 'Iteration rho_2 lambda delta ||x|| |1-(||x||^2/delta^2)|'
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endif
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!if (debug) then
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! print*, 'Iteration rho_2 lambda delta ||x|| |1-(||x||^2/delta^2)|'
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!endif
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! Initialization
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i = 1
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