2014-06-25 14:58:58 +02:00
|
|
|
program cis
|
|
|
|
|
implicit none
|
|
|
|
|
integer :: i
|
|
|
|
|
|
|
|
|
|
call super_CI
|
|
|
|
|
|
|
|
|
|
end
|
|
|
|
|
|
|
|
|
|
subroutine super_CI
|
|
|
|
|
implicit none
|
|
|
|
|
double precision :: E, delta_E, delta_D, E_min
|
|
|
|
|
integer :: k
|
|
|
|
|
character :: save_char
|
|
|
|
|
|
|
|
|
|
call write_time(output_hartree_fock)
|
|
|
|
|
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16 )'), &
|
|
|
|
|
'====','================','================','================'
|
|
|
|
|
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16 )'), &
|
|
|
|
|
' N ', 'Energy ', 'Energy diff ', 'Save '
|
|
|
|
|
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16 )'), &
|
|
|
|
|
'====','================','================','================'
|
|
|
|
|
|
|
|
|
|
E = HF_energy + 1.d0
|
|
|
|
|
delta_D = 0.d0
|
|
|
|
|
E_min = HF_energy
|
|
|
|
|
FREE psi_det psi_coef
|
|
|
|
|
call clear_mo_map
|
|
|
|
|
N_det = 1
|
|
|
|
|
SOFT_TOUCH N_det
|
|
|
|
|
mo_coef = eigenvectors_fock_matrix_mo
|
|
|
|
|
TOUCH mo_coef
|
|
|
|
|
do k=1,n_it_scf_max
|
|
|
|
|
delta_E = HF_energy - E
|
|
|
|
|
E = HF_energy
|
|
|
|
|
if (E < E_min) then
|
|
|
|
|
call save_mos
|
|
|
|
|
save_char = 'X'
|
|
|
|
|
else
|
|
|
|
|
save_char = ' '
|
|
|
|
|
endif
|
2014-07-09 14:52:42 +02:00
|
|
|
E_min = min(E,E_min)
|
2014-06-25 14:58:58 +02:00
|
|
|
write(output_hartree_fock,'(I4,X,F16.10, X, F16.10, X, A8 )'),&
|
|
|
|
|
k, E, delta_E, save_char
|
|
|
|
|
if ( (delta_E < 0.d0).and.(dabs(delta_E) < thresh_scf) ) then
|
|
|
|
|
exit
|
|
|
|
|
endif
|
|
|
|
|
call H_apply_cis
|
|
|
|
|
call diagonalize_CI
|
|
|
|
|
call set_natural_mos
|
|
|
|
|
FREE psi_det psi_coef
|
|
|
|
|
call clear_mo_map
|
|
|
|
|
N_det = 1
|
|
|
|
|
SOFT_TOUCH N_det
|
|
|
|
|
mo_coef = eigenvectors_fock_matrix_mo
|
|
|
|
|
TOUCH mo_coef
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16 )'), &
|
|
|
|
|
'====','================','================','================'
|
|
|
|
|
call write_time(output_hartree_fock)
|
|
|
|
|
end
|
|
|
|
|
|
