mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-28 16:12:26 +02:00
31 lines
845 B
Fortran
31 lines
845 B
Fortran
program cisd
|
|
implicit none
|
|
integer :: i
|
|
integer :: nmax
|
|
double precision, allocatable :: eigvalues(:),eigvectors(:,:)
|
|
|
|
N_states=3
|
|
TOUCH N_states
|
|
call H_apply_cisd
|
|
psi_coef = - 1.d-6
|
|
|
|
allocate(eigvalues(N_det),eigvectors(N_det,N_states))
|
|
|
|
print *, 'N_det : ', N_det
|
|
! nmax = min(n_det,1000)
|
|
! call lapack_diag(eigvalues,eigvectors,H_matrix_all_dets,n_det,nmax)
|
|
! do i=1,nmax
|
|
! psi_coef(i,1) = eigvectors(i,1)
|
|
! enddo
|
|
do i=1,N_states
|
|
psi_coef(i,i) = 1.d0
|
|
enddo
|
|
call davidson_diag(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int,output_CISD)
|
|
print *, 'HF :', HF_energy
|
|
print *, 'CISD(1) : ',eigvalues(1) + nuclear_repulsion
|
|
print *, 'CISD(2) : ',eigvalues(2) + nuclear_repulsion
|
|
print *, 'CISD(3) : ',eigvalues(3) + nuclear_repulsion
|
|
deallocate(eigvalues,eigvectors)
|
|
end
|
|
|