diff --git a/plugins/local/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f b/plugins/local/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f index 6b3acce6..02e8144f 100644 --- a/plugins/local/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f +++ b/plugins/local/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f @@ -33,7 +33,8 @@ program tc_natorb_bi_ortho read_wf = .True. touch read_wf - call print_energy_and_mos() + logical :: good_angles + call print_energy_and_mos(good_angles) call save_tc_natorb() call print_angles_tc() !call minimize_tc_orb_angles() diff --git a/plugins/local/tc_bi_ortho/tc_natorb.irp.f b/plugins/local/tc_bi_ortho/tc_natorb.irp.f index b8cf5e81..cc24256f 100644 --- a/plugins/local/tc_bi_ortho/tc_natorb.irp.f +++ b/plugins/local/tc_bi_ortho/tc_natorb.irp.f @@ -33,7 +33,6 @@ do i = 1, ao_num write(*, '(100(F16.10,X))') tc_transition_matrix_ao(:,i,1,1) enddo - stop thr_d = 1.d-6 thr_nd = 1.d-6 @@ -52,7 +51,6 @@ ! call diag_mat_per_fock_degen( fock_diag, dm_tmp, mo_num, thr_d, thr_nd, thr_deg & ! , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo, natorb_tc_eigval) ! endif - call non_hrmt_bieig(mo_num, dm_tmp, thresh_biorthog_diag, thresh_biorthog_nondiag & , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo & , mo_num, natorb_tc_eigval ) diff --git a/plugins/local/tc_scf/routines_rotates.irp.f b/plugins/local/tc_scf/routines_rotates.irp.f index c42e846e..fbfc9beb 100644 --- a/plugins/local/tc_scf/routines_rotates.irp.f +++ b/plugins/local/tc_scf/routines_rotates.irp.f @@ -439,18 +439,18 @@ subroutine print_energy_and_mos(good_angles) if(max_angle_left_right .lt. thresh_lr_angle) then print *, ' Maximum angle BELOW 45 degrees, everthing is OK !' good_angles = .true. - else if(max_angle_left_right .gt. thresh_lr_angle .and. max_angle_left_right .lt. 75.d0) then - print *, ' Maximum angle between thresh_lr_angle and 75 degrees, this is not the best for TC-CI calculations ...' - good_angles = .false. - else if(max_angle_left_right .gt. 75.d0) then - print *, ' Maximum angle between ABOVE 75 degrees, YOU WILL CERTAINLY FIND TROUBLES IN TC-CI calculations ...' - good_angles = .false. +! else if(max_angle_left_right .gt. thresh_lr_angle .and. max_angle_left_right .lt. 75.d0) then +! print *, ' Maximum angle between thresh_lr_angle and 75 degrees, this is not the best for TC-CI calculations ...' +! good_angles = .false. +! else if(max_angle_left_right .gt. 75.d0) then +! print *, ' Maximum angle between ABOVE 75 degrees, YOU WILL CERTAINLY FIND TROUBLES IN TC-CI calculations ...' +! good_angles = .false. endif - - print *, ' Diag Fock elem, product of left/right norm, angle left/right ' - do i = 1, mo_num - 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) - enddo +! +! print *, ' Diag Fock elem, product of left/right norm, angle left/right ' +! do i = 1, mo_num +! 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) +! enddo end