mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-13 01:23:57 +01:00
42 lines
1.3 KiB
Fortran
42 lines
1.3 KiB
Fortran
|
BEGIN_PROVIDER [double precision, psi_ref_coef_dressed, (n_det_ref,N_states) ]
|
||
|
|
&BEGIN_PROVIDER [double precision, energies_ref_dressed, (N_states) ]
|
||
|
|
implicit none
|
||
|
|
integer :: i,j,k,l,istate,igoodstate
|
||
|
|
double precision, allocatable :: H_matrix_tmp(:,:)
|
||
|
|
double precision, allocatable :: eigvalues(:),eigvectors(:,:),psi_coef_ref_tmp(:)
|
||
|
|
double precision :: accu, accu1
|
||
|
|
allocate(H_matrix_tmp(n_det_ref,n_det_ref))
|
||
|
|
allocate(eigvalues(n_det_ref))
|
||
|
|
allocate(eigvectors(n_det_ref,n_det_ref))
|
||
|
|
allocate(psi_coef_ref_tmp(n_det_ref))
|
||
|
|
do istate = 1, N_states
|
||
|
|
accu1 = 0.d0
|
||
|
|
do j = 1, n_det_ref
|
||
|
|
accu1 += psi_ref_coef(j,istate)**2 ! norm of the "istate" eigenvector in the projected in the reference space
|
||
|
|
do k = 1, n_det_ref
|
||
|
|
H_matrix_tmp(j,k) = hamiltonian_total_dressed(j,k,istate)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
accu1 = 1.d0/dsqrt(accu1)
|
||
|
|
do j = 1, n_det_ref
|
||
|
|
psi_coef_ref_tmp(j) = psi_ref_coef(j,istate) * accu1
|
||
|
|
enddo
|
||
|
|
call lapack_diagd(eigvalues,eigvectors,H_matrix_tmp,n_det_ref,n_det_ref)
|
||
|
|
do j = 1, n_det_ref
|
||
|
|
accu = 0.d0
|
||
|
|
do k = 1, n_det_ref
|
||
|
|
accu += eigvectors(k,j) * psi_coef_ref_tmp(k)
|
||
|
|
enddo
|
||
|
|
if(dabs(accu).gt.0.9d0)then
|
||
|
|
igoodstate = j
|
||
|
|
exit
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
energies_ref_dressed(istate) = eigvalues(igoodstate)
|
||
|
|
do j = 1,n_det_ref
|
||
|
|
psi_ref_coef_dressed(j,istate) = eigvectors(j,igoodstate)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
END_PROVIDER
|