mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 22:53:52 +01:00
25 lines
648 B
Fortran
25 lines
648 B
Fortran
program diagonalize_h
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Program that extracts the :option:`determinants n_states` lowest
|
|
! states of the Hamiltonian within the set of Slater determinants stored
|
|
! in the |EZFIO| directory.
|
|
!
|
|
! If :option:`determinants s2_eig` = |true|, it will retain only states
|
|
! which correspond to the desired value of
|
|
! :option:`determinants expected_s2`.
|
|
!
|
|
END_DOC
|
|
read_wf = .True.
|
|
touch read_wf
|
|
call routine
|
|
end
|
|
|
|
subroutine routine
|
|
implicit none
|
|
call diagonalize_CI
|
|
print*,'N_det = ',N_det
|
|
call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
|
|
call print_mol_properties
|
|
end
|