mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-12-23 04:43:38 +01:00
38 lines
676 B
FortranFixed
38 lines
676 B
FortranFixed
|
program dmc_dress_multistate
|
||
|
|
|
||
|
|
BEGIN_DOC
|
||
|
|
! Program that extracts the lowest states of the Hamiltonian dressed by the QMC
|
||
|
|
! dressing vector stored in :option:`dmc_dressing dmc_delta_h`
|
||
|
|
!
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
read_wf = .True.
|
||
|
|
touch read_wf
|
||
|
|
|
||
|
|
call routine()
|
||
|
|
call save_wavefunction_general(N_det, N_states, psi_det_sorted, size(psi_coef_sorted, 1), psi_coef_sorted)
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
subroutine routine
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer :: k
|
||
|
|
|
||
|
|
do k = 1, N_states
|
||
|
|
print *, ' state:', k
|
||
|
|
psi_coef(1:N_det,k) = ci_eigenvectors_nonsym_dressed(1:N_det,k)
|
||
|
|
print *, 'E = ', ci_energy_nonsym_dressed(k) + nuclear_repulsion
|
||
|
|
enddo
|
||
|
|
|
||
|
|
SOFT_TOUCH psi_coef
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|