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removed STUPID stop in save_tc_natorb
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@ -33,7 +33,8 @@ program tc_natorb_bi_ortho
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read_wf = .True.
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touch read_wf
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call print_energy_and_mos()
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logical :: good_angles
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call print_energy_and_mos(good_angles)
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call save_tc_natorb()
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call print_angles_tc()
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!call minimize_tc_orb_angles()
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@ -33,7 +33,6 @@
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do i = 1, ao_num
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write(*, '(100(F16.10,X))') tc_transition_matrix_ao(:,i,1,1)
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enddo
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stop
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thr_d = 1.d-6
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thr_nd = 1.d-6
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@ -52,7 +51,6 @@
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! call diag_mat_per_fock_degen( fock_diag, dm_tmp, mo_num, thr_d, thr_nd, thr_deg &
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! , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo, natorb_tc_eigval)
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! endif
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call non_hrmt_bieig(mo_num, dm_tmp, thresh_biorthog_diag, thresh_biorthog_nondiag &
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, natorb_tc_leigvec_mo, natorb_tc_reigvec_mo &
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, mo_num, natorb_tc_eigval )
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@ -439,18 +439,18 @@ subroutine print_energy_and_mos(good_angles)
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if(max_angle_left_right .lt. thresh_lr_angle) 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. thresh_lr_angle .and. max_angle_left_right .lt. 75.d0) then
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print *, ' Maximum angle between thresh_lr_angle 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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! else if(max_angle_left_right .gt. thresh_lr_angle .and. max_angle_left_right .lt. 75.d0) then
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! print *, ' Maximum angle between thresh_lr_angle 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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do i = 1, mo_num
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write(*, '(I3,X,100(F16.10,X))') i, Fock_matrix_tc_mo_tot(i,i), overlap_mo_l(i,i)*overlap_mo_r(i,i), angle_left_right(i)
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enddo
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!
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! print *, ' Diag Fock elem, product of left/right norm, angle left/right '
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! do i = 1, mo_num
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! write(*, '(I3,X,100(F16.10,X))') i, Fock_matrix_tc_mo_tot(i,i), overlap_mo_l(i,i)*overlap_mo_r(i,i), angle_left_right(i)
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! enddo
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end
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