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removed STUPID stop in save_tc_natorb
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eginer 2024-03-08 17:25:48 +01:00
parent 89aaf30460
commit 2ea789bee9
3 changed files with 13 additions and 14 deletions
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3
plugins/local/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f
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@ -33,7 +33,8 @@ program tc_natorb_bi_ortho
read_wf = .True. read_wf = .True.
touch read_wf touch read_wf
call print_energy_and_mos() logical :: good_angles
call print_energy_and_mos(good_angles)
call save_tc_natorb() call save_tc_natorb()
call print_angles_tc() call print_angles_tc()
!call minimize_tc_orb_angles() !call minimize_tc_orb_angles()

2
plugins/local/tc_bi_ortho/tc_natorb.irp.f
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@ -33,7 +33,6 @@
do i = 1, ao_num do i = 1, ao_num
write(*, '(100(F16.10,X))') tc_transition_matrix_ao(:,i,1,1) write(*, '(100(F16.10,X))') tc_transition_matrix_ao(:,i,1,1)
enddo enddo
stop
thr_d = 1.d-6 thr_d = 1.d-6
thr_nd = 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 & ! 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) ! , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo, natorb_tc_eigval)
! endif ! endif
call non_hrmt_bieig(mo_num, dm_tmp, thresh_biorthog_diag, thresh_biorthog_nondiag & call non_hrmt_bieig(mo_num, dm_tmp, thresh_biorthog_diag, thresh_biorthog_nondiag &
, natorb_tc_leigvec_mo, natorb_tc_reigvec_mo & , natorb_tc_leigvec_mo, natorb_tc_reigvec_mo &
, mo_num, natorb_tc_eigval ) , mo_num, natorb_tc_eigval )

22
plugins/local/tc_scf/routines_rotates.irp.f
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@ -439,18 +439,18 @@ subroutine print_energy_and_mos(good_angles)
if(max_angle_left_right .lt. thresh_lr_angle) then if(max_angle_left_right .lt. thresh_lr_angle) then
print *, ' Maximum angle BELOW 45 degrees, everthing is OK !' print *, ' Maximum angle BELOW 45 degrees, everthing is OK !'
good_angles = .true. good_angles = .true.
else if(max_angle_left_right .gt. thresh_lr_angle .and. max_angle_left_right .lt. 75.d0) then ! 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 ...' ! print *, ' Maximum angle between thresh_lr_angle and 75 degrees, this is not the best for TC-CI calculations ...'
good_angles = .false. ! good_angles = .false.
else if(max_angle_left_right .gt. 75.d0) then ! 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 ...' ! print *, ' Maximum angle between ABOVE 75 degrees, YOU WILL CERTAINLY FIND TROUBLES IN TC-CI calculations ...'
good_angles = .false. ! good_angles = .false.
endif endif
!
print *, ' Diag Fock elem, product of left/right norm, angle left/right ' ! print *, ' Diag Fock elem, product of left/right norm, angle left/right '
do i = 1, mo_num ! 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) ! 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 ! enddo
end end