Deprecated CASCF and CC plugins

2023-10-03 18:23:26 +02:00 · 2023-10-03 18:23:26 +02:00 · 282ebf07b1
parent 0e768f7d4d
commit 282ebf07b1
62 changed files with 3 additions and 6 deletions
--- a/deprecated/casscf/50.casscf.bats
+++ b/deprecated/casscf/50.casscf.bats
--- a/deprecated/casscf/EZFIO.cfg
+++ b/deprecated/casscf/EZFIO.cfg
--- a/deprecated/casscf/MORALITY
+++ b/deprecated/casscf/MORALITY
--- a/deprecated/casscf/NEED
+++ b/deprecated/casscf/NEED
--- a/deprecated/casscf/README.rst
+++ b/deprecated/casscf/README.rst
--- a/deprecated/casscf/TODO
+++ b/deprecated/casscf/TODO
--- a/deprecated/casscf/bavard.irp.f
+++ b/deprecated/casscf/bavard.irp.f
--- a/deprecated/casscf/bielec.irp.f
+++ b/deprecated/casscf/bielec.irp.f
--- a/deprecated/casscf/bielec_natorb.irp.f
+++ b/deprecated/casscf/bielec_natorb.irp.f
--- a/deprecated/casscf/casscf.irp.f
+++ b/deprecated/casscf/casscf.irp.f
--- a/deprecated/casscf/class.irp.f
+++ b/deprecated/casscf/class.irp.f
--- a/deprecated/casscf/dav_sx_mat.irp.f
+++ b/deprecated/casscf/dav_sx_mat.irp.f
--- a/deprecated/casscf/densities.irp.f
+++ b/deprecated/casscf/densities.irp.f
--- a/deprecated/casscf/densities_peter.irp.f
+++ b/deprecated/casscf/densities_peter.irp.f
--- a/deprecated/casscf/det_manip.irp.f
+++ b/deprecated/casscf/det_manip.irp.f
--- a/deprecated/casscf/driver_optorb.irp.f
+++ b/deprecated/casscf/driver_optorb.irp.f
--- a/deprecated/casscf/get_energy.irp.f
+++ b/deprecated/casscf/get_energy.irp.f
--- a/deprecated/casscf/grad_old.irp.f
+++ b/deprecated/casscf/grad_old.irp.f
--- a/deprecated/casscf/gradient.irp.f
+++ b/deprecated/casscf/gradient.irp.f
--- a/deprecated/casscf/hessian.irp.f
+++ b/deprecated/casscf/hessian.irp.f
--- a/deprecated/casscf/hessian_old.irp.f
+++ b/deprecated/casscf/hessian_old.irp.f
--- a/deprecated/casscf/mcscf_fock.irp.f
+++ b/deprecated/casscf/mcscf_fock.irp.f
--- a/deprecated/casscf/natorb.irp.f
+++ b/deprecated/casscf/natorb.irp.f
--- a/deprecated/casscf/neworbs.irp.f
+++ b/deprecated/casscf/neworbs.irp.f
--- a/deprecated/casscf/reorder_orb.irp.f
+++ b/deprecated/casscf/reorder_orb.irp.f
--- a/deprecated/casscf/save_energy.irp.f
+++ b/deprecated/casscf/save_energy.irp.f
--- a/deprecated/casscf/superci_dm.irp.f
+++ b/deprecated/casscf/superci_dm.irp.f
--- a/deprecated/casscf/swap_orb.irp.f
+++ b/deprecated/casscf/swap_orb.irp.f
--- a/deprecated/casscf/test_pert_2rdm.irp.f
+++ b/deprecated/casscf/test_pert_2rdm.irp.f
--- a/deprecated/casscf/tot_en.irp.f
+++ b/deprecated/casscf/tot_en.irp.f
--- a/deprecated/cc/.gitignore
+++ b/deprecated/cc/.gitignore
--- a/deprecated/cc/CCSD.irp.f
+++ b/deprecated/cc/CCSD.irp.f
--- a/deprecated/cc/CCSDT.irp.f
+++ b/deprecated/cc/CCSDT.irp.f
--- a/deprecated/cc/CCSD_Ec_nc.irp.f
+++ b/deprecated/cc/CCSD_Ec_nc.irp.f
--- a/deprecated/cc/EZFIO.cfg
+++ b/deprecated/cc/EZFIO.cfg
--- a/deprecated/cc/Kronecker_delta.irp.f
+++ b/deprecated/cc/Kronecker_delta.irp.f
--- a/deprecated/cc/MP2.irp.f
+++ b/deprecated/cc/MP2.irp.f
--- a/deprecated/cc/NEED
+++ b/deprecated/cc/NEED
--- a/deprecated/cc/README.rst
+++ b/deprecated/cc/README.rst
--- a/deprecated/cc/amplitudes.irp.f
+++ b/deprecated/cc/amplitudes.irp.f
--- a/deprecated/cc/antisymmetrize_ERI.irp.f
+++ b/deprecated/cc/antisymmetrize_ERI.irp.f
--- a/deprecated/cc/cc.irp.f
+++ b/deprecated/cc/cc.irp.f
--- a/deprecated/cc/curly_Fock.irp.f
+++ b/deprecated/cc/curly_Fock.irp.f
--- a/deprecated/cc/curly_W.irp.f
+++ b/deprecated/cc/curly_W.irp.f
--- a/deprecated/cc/denominators.irp.f
+++ b/deprecated/cc/denominators.irp.f
--- a/deprecated/cc/dimensions.irp.f
+++ b/deprecated/cc/dimensions.irp.f
--- a/deprecated/cc/form_T.irp.f
+++ b/deprecated/cc/form_T.irp.f
--- a/deprecated/cc/form_abh.irp.f
+++ b/deprecated/cc/form_abh.irp.f
--- a/deprecated/cc/form_g.irp.f
+++ b/deprecated/cc/form_g.irp.f
--- a/deprecated/cc/form_h.irp.f
+++ b/deprecated/cc/form_h.irp.f
--- a/deprecated/cc/form_r2.irp.f
+++ b/deprecated/cc/form_r2.irp.f
--- a/deprecated/cc/form_tau_nc.irp.f
+++ b/deprecated/cc/form_tau_nc.irp.f
--- a/deprecated/cc/form_taus_nc.irp.f
+++ b/deprecated/cc/form_taus_nc.irp.f
--- a/deprecated/cc/form_ub.irp.f
+++ b/deprecated/cc/form_ub.irp.f
--- a/deprecated/cc/form_ubb.irp.f
+++ b/deprecated/cc/form_ubb.irp.f
--- a/deprecated/cc/integral_batches.irp.f
+++ b/deprecated/cc/integral_batches.irp.f
--- a/deprecated/cc/r1_cc.irp.f
+++ b/deprecated/cc/r1_cc.irp.f
--- a/deprecated/cc/r2_cc.irp.f
+++ b/deprecated/cc/r2_cc.irp.f
--- a/deprecated/cc/save_energy.irp.f
+++ b/deprecated/cc/save_energy.irp.f
--- a/deprecated/cc/spatial_to_spin_ERI.irp.f
+++ b/deprecated/cc/spatial_to_spin_ERI.irp.f
--- a/deprecated/cc/spatial_to_spin_MO.irp.f
+++ b/deprecated/cc/spatial_to_spin_MO.irp.f
--- a/devel/qmcchem/pot_ao_pseudo_ints.irp.f
+++ b/devel/qmcchem/pot_ao_pseudo_ints.irp.f
@ -89,13 +89,10 @@ BEGIN_PROVIDER [ double precision, mo_pseudo_grid, (ao_num,-pseudo_lmax:pseudo_l
     do l=0,pseudo_lmax
       do m=-l,l
         do i=1,ao_num
+           if (dabs(ao_pseudo_grid(i,m,l,k,n)) < 1.e-12) then
+            cycle
+           endif
           do j=1,mo_num
-             if (dabs(ao_pseudo_grid(i,m,l,k,n)) < 1.e-12) then
-              cycle
-             endif
-             if (dabs(mo_coef(i,j)) < 1.e-8) then
-              cycle
-             endif
             mo_pseudo_grid(j,m,l,k,n) = mo_pseudo_grid(j,m,l,k,n) + &
                ao_pseudo_grid(i,m,l,k,n)  * mo_coef(i,j)
           enddo