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minor modifs

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eginer 2022-10-27 14:08:41 +02:00
parent b8ab476bf0
commit 41d8fa2f0e
1 changed files with 7 additions and 0 deletions
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7
src/tc_scf/routines_rotates.irp.f
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@ -240,6 +240,13 @@ subroutine print_energy_and_mos
print*,'TC energy = ', TC_HF_energy print*,'TC energy = ', TC_HF_energy
print*,'TC SCF energy gradient = ',grad_non_hermit print*,'TC SCF energy gradient = ',grad_non_hermit
print*,'Max angle Left/right = ',max_angle_left_right print*,'Max angle Left/right = ',max_angle_left_right
if(max_angle_left_right.lt.45.d0)then
print*,'Maximum angle BELOW 45 degrees, everthing is OK !'
else if(max_angle_left_right.gt.45.d0.and.max_angle_left_right.lt.75.d0)then
print*,'Maximum angle between 45 and 75 degrees, this is not the best for TC-CI calculations ...'
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 ...'
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)