LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00
Code Issues Releases Wiki Activity

Save wavefunction in CISD

Browse Source
This commit is contained in:
Anthony Scemama 2015-12-01 23:06:52 +01:00
parent dd78dd4324
commit 2ea2bf2e36
1 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
plugins/CISD_selected/cisd_selection.irp.f
View File

@ -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
@ -42,7 +42,7 @@ program cisd
touch N_det psi_det psi_coef
call diagonalize_CI
deallocate(pt2,norm_pert,H_pert_diag)
call save_wavefunction
call save_wavefunction
call ezfio_set_cisd_selected_energy(CI_energy)
call ezfio_set_cisd_selected_energy_pt2(CI_energy+pt2)
end