mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-28 23:26:09 +01:00
23 lines
401 B
Fortran
23 lines
401 B
Fortran
program cis
|
|
implicit none
|
|
read_wf = .False.
|
|
SOFT_TOUCH read_wf
|
|
call run
|
|
end
|
|
|
|
subroutine run
|
|
implicit none
|
|
integer :: i
|
|
|
|
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
|