mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 13:53:49 +01:00
18 lines
386 B
Fortran
18 lines
386 B
Fortran
|
program cis
|
||
|
|
implicit none
|
||
|
|
integer :: i
|
||
|
|
|
||
|
|
print *, 'HF = ', HF_energy
|
||
|
|
print *, 'N_states = ', N_states
|
||
|
|
call H_apply_cis
|
||
|
|
print *, 'N_det = ', N_det
|
||
|
|
do i = 1,N_states
|
||
|
|
print *, 'energy = ',CI_energy(i)
|
||
|
|
print *, 'E_corr = ',CI_electronic_energy(i) - ref_bitmask_energy
|
||
|
|
enddo
|
||
|
|
psi_coef = ci_eigenvectors
|
||
|
|
SOFT_TOUCH psi_coef
|
||
|
|
call save_wavefunction
|
||
|
|
|
||
|
|
end
|