mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 07:33:49 +01:00
29 lines
613 B
Fortran
29 lines
613 B
Fortran
|
subroutine run_cisd
|
||
|
|
implicit none
|
||
|
|
integer :: i
|
||
|
|
|
||
|
|
if(pseudo_sym)then
|
||
|
|
call H_apply_cisd_sym
|
||
|
|
else
|
||
|
|
call H_apply_cisd
|
||
|
|
endif
|
||
|
|
print *, 'N_det = ', N_det
|
||
|
|
print*,'******************************'
|
||
|
|
print *, 'Energies of the states:'
|
||
|
|
do i = 1,N_states
|
||
|
|
print *, i, CI_energy(i)
|
||
|
|
enddo
|
||
|
|
if (N_states > 1) then
|
||
|
|
print*,'******************************'
|
||
|
|
print*,'Excitation energies '
|
||
|
|
do i = 2, N_states
|
||
|
|
print*, i ,CI_energy(i) - CI_energy(1)
|
||
|
|
enddo
|
||
|
|
endif
|
||
|
|
psi_coef = ci_eigenvectors
|
||
|
|
SOFT_TOUCH psi_coef
|
||
|
|
call save_wavefunction
|
||
|
|
call ezfio_set_cisd_energy(CI_energy)
|
||
|
|
|
||
|
|
end
|