2015-06-25 10:34:53 +02:00
|
|
|
program cid
|
2014-06-11 00:44:07 +02:00
|
|
|
implicit none
|
|
|
|
|
integer :: i
|
|
|
|
|
|
|
|
|
|
print *, 'HF = ', HF_energy
|
|
|
|
|
print *, 'N_states = ', N_states
|
|
|
|
|
N_det = 1
|
|
|
|
|
touch psi_det psi_coef N_det
|
2015-06-25 10:34:53 +02:00
|
|
|
call H_apply_cid
|
2014-06-11 00:44:07 +02:00
|
|
|
print *, 'N_det = ', N_det
|
|
|
|
|
do i = 1,N_states
|
|
|
|
|
print *, 'energy = ',CI_energy(i)
|
|
|
|
|
print *, 'E_corr = ',CI_electronic_energy(i) - ref_bitmask_energy
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
! call CISD_SC2(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int)
|
|
|
|
|
! do i = 1, N_states
|
|
|
|
|
! print*,'eigvalues(i) = ',eigvalues(i)
|
|
|
|
|
! enddo
|
|
|
|
|
end
|
