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Save wavefunction in CISD

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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
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4
plugins/CISD_selected/cisd_selection.irp.f
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@ -31,9 +31,9 @@ program cisd
print *, 'PT2 = ', pt2(i) print *, 'PT2 = ', pt2(i)
print *, 'E = ', CI_energy(i) print *, 'E = ', CI_energy(i)
print *, 'E_before +PT2 = ', (E_old(i)+pt2(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 enddo
E_old = CI_energy E_old = CI_energy
call save_wavefunction
if (abort_all) then if (abort_all) then
exit exit
endif endif
@ -42,7 +42,7 @@ program cisd
touch N_det psi_det psi_coef touch N_det psi_det psi_coef
call diagonalize_CI call diagonalize_CI
deallocate(pt2,norm_pert,H_pert_diag) 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(CI_energy)
call ezfio_set_cisd_selected_energy_pt2(CI_energy+pt2) call ezfio_set_cisd_selected_energy_pt2(CI_energy+pt2)
end end