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qp2/src/tools/print_ci_vectors.irp.f
Anthony Scemama e6eb789ab3 Dev lcpq (#49)
* Add energy components

* Fixed beta_rs

* Update do_single_excitation
2019-06-17 17:12:17 -05:00

37 lines
923 B
Fortran

program print_ci_vectors
implicit none
BEGIN_DOC
! Print the ground state wave function stored in the |EZFIO| directory
! in the intermediate normalization.
!
! It also prints a lot of information regarding the excitation
! operators from the reference determinant ! and a first-order
! perturbative analysis of the wave function.
!
! If the wave function strongly deviates from the first-order analysis,
! something funny is going on :)
END_DOC
! this has to be done in order to be sure that N_det, psi_det and
! psi_coef are the wave function stored in the |EZFIO| directory.
read_wf = .True.
touch read_wf
call routine
end
subroutine routine
implicit none
integer :: i,k
integer :: degree
call print_energy_components
do i = 1, N_det
print *, 'Determinant ', i
call debug_det(psi_det(1,1,i),N_int)
print '(4E20.12,X)', (psi_coef(i,k), k=1,N_states)
print *, ''
print *, ''
enddo
end