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qp2/src/tools/print_ci_vectors.irp.f
Anthony Scemama 347e918a4a Add print_ci_vector in tools (#11)
* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver
2019-03-04 10:40:50 -06:00

36 lines
885 B
Fortran

program print_wf
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
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