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add NEEDED_MODULES in CISD_SC2

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Manu 2014-05-31 11:35:44 +02:00
parent 868ef807bd
commit 3bf8f853f1
4 changed files with 13 additions and 5 deletions
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0
src/CISD_SC2/ASSUMPTIONS.rst Normal file
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1
src/CISD_SC2/NEEDED_MODULES Normal file
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@ -0,0 +1 @@
AOs BiInts Bitmask CISD Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output SingleRefMethod Utils Selectors_full

3
src/CISD_SC2_selected/README.rst
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@ -8,6 +8,9 @@ Documentation
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
`cisd_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/cisd_sc2_selection.irp.f#L1>`_
Undocumented
Needed Modules Needed Modules

14
src/CISD_SC2_selected/cisd_sc2_selection.irp.f
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@ -18,12 +18,16 @@ program cisd_sc2_selected
call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st) call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)
call diagonalize_CI_SC2 call diagonalize_CI_SC2
print *, 'N_det = ', N_det print *, 'N_det = ', N_det
print *, 'PT2(SC2) = ', pt2 do i = 1, N_st
print *, 'E(SC2) = ', CI_SC2_energy(1) print *, 'PT2(SC2) = ', pt2(i)
print *, 'E_before(SC2)+PT2(SC2) = ', (E_old(1)+pt2(1)) print *, 'E(SC2) = ', CI_SC2_energy(i)
print *, 'E(SC2)+PT2(projctd)SC2 = ', (E_old(1)+H_pert_diag(1)) print *, 'E_before(SC2)+PT2(SC2) = ', (E_old(i)+pt2(i))
if(i==1)then
print *, 'E(SC2)+PT2(projctd)SC2 = ', (E_old(i)+H_pert_diag(i))
endif
enddo
! print *, 'E corr = ', (E_old(1)) - HF_energy ! print *, 'E corr = ', (E_old(1)) - HF_energy
E_old(1) = CI_SC2_energy(1) E_old = CI_SC2_energy
if (abort_all) then if (abort_all) then
exit exit
endif endif