mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
Save wavefunction in CISD
This commit is contained in:
parent
dd78dd4324
commit
2ea2bf2e36
@ -31,9 +31,9 @@ program cisd
|
||||
print *, 'PT2 = ', pt2(i)
|
||||
print *, 'E = ', CI_energy(i)
|
||||
print *, 'E_before +PT2 = ', (E_old(i)+pt2(i))
|
||||
! print *, 'E+PT2_new= ', (E_old(1)+1.d0*pt2(1)+H_pert_diag(1))/(1.d0 +norm_pert(1))
|
||||
enddo
|
||||
E_old = CI_energy
|
||||
call save_wavefunction
|
||||
if (abort_all) then
|
||||
exit
|
||||
endif
|
||||
|
Loading…
Reference in New Issue
Block a user