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TC-SCF: no rotations for good angles
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@ -236,7 +236,7 @@ subroutine rh_tcscf_diis()
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! ---
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print *, ' TCSCF DIIS converged !'
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!call print_energy_and_mos()
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!call print_energy_and_mos(good_angles)
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call write_time(6)
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deallocate(mo_r_coef_save, mo_l_coef_save, F_DIIS, E_DIIS)
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@ -119,7 +119,7 @@ subroutine rh_tcscf_simple()
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endif
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print *, ' TCSCF Simple converged !'
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call print_energy_and_mos()
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!call print_energy_and_mos(good_angles)
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deallocate(rho_old, rho_new)
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@ -59,7 +59,7 @@ subroutine minimize_tc_orb_angles()
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good_angles = .False.
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thr_deg = thr_degen_tc
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call print_energy_and_mos()
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call print_energy_and_mos(good_angles)
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print *, ' Minimizing the angles between the TC orbitals'
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i = 1
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@ -78,7 +78,7 @@ subroutine minimize_tc_orb_angles()
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print *, ' Converged ANGLES MINIMIZATION !!'
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call print_angles_tc()
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call print_energy_and_mos()
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call print_energy_and_mos(good_angles)
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end
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@ -386,10 +386,11 @@ end
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! ---
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subroutine print_energy_and_mos()
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subroutine print_energy_and_mos(good_angles)
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implicit none
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integer :: i
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logical, intent(out) :: good_angles
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integer :: i
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print *, ' '
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print *, ' TC energy = ', TC_HF_energy
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@ -398,10 +399,13 @@ subroutine print_energy_and_mos()
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if(max_angle_left_right .lt. 45.d0) then
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print *, ' Maximum angle BELOW 45 degrees, everthing is OK !'
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good_angles = .true.
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else if(max_angle_left_right .gt. 45.d0 .and. max_angle_left_right .lt. 75.d0) then
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print *, ' Maximum angle between 45 and 75 degrees, this is not the best for TC-CI calculations ...'
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good_angles = .false.
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else if(max_angle_left_right .gt. 75.d0) then
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print *, ' Maximum angle between ABOVE 75 degrees, YOU WILL CERTAINLY FIND TROUBLES IN TC-CI calculations ...'
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good_angles = .false.
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endif
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print *, ' Diag Fock elem, product of left/right norm, angle left/right '
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