From 282ebf07b1224790ce97c1c0342601b3fd5c0108 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 3 Oct 2023 18:23:26 +0200 Subject: [PATCH] Deprecated CASCF and CC plugins --- {devel => deprecated}/casscf/50.casscf.bats | 0 {devel => deprecated}/casscf/EZFIO.cfg | 0 {devel => deprecated}/casscf/MORALITY | 0 {devel => deprecated}/casscf/NEED | 0 {devel => deprecated}/casscf/README.rst | 0 {devel => deprecated}/casscf/TODO | 0 {devel => deprecated}/casscf/bavard.irp.f | 0 {devel => deprecated}/casscf/bielec.irp.f | 0 {devel => deprecated}/casscf/bielec_natorb.irp.f | 0 {devel => deprecated}/casscf/casscf.irp.f | 0 {devel => deprecated}/casscf/class.irp.f | 0 {devel => deprecated}/casscf/dav_sx_mat.irp.f | 0 {devel => deprecated}/casscf/densities.irp.f | 0 {devel => deprecated}/casscf/densities_peter.irp.f | 0 {devel => deprecated}/casscf/det_manip.irp.f | 0 {devel => deprecated}/casscf/driver_optorb.irp.f | 0 {devel => deprecated}/casscf/get_energy.irp.f | 0 {devel => deprecated}/casscf/grad_old.irp.f | 0 {devel => deprecated}/casscf/gradient.irp.f | 0 {devel => deprecated}/casscf/hessian.irp.f | 0 {devel => deprecated}/casscf/hessian_old.irp.f | 0 {devel => deprecated}/casscf/mcscf_fock.irp.f | 0 {devel => deprecated}/casscf/natorb.irp.f | 0 {devel => deprecated}/casscf/neworbs.irp.f | 0 {devel => deprecated}/casscf/reorder_orb.irp.f | 0 {devel => deprecated}/casscf/save_energy.irp.f | 0 {devel => deprecated}/casscf/superci_dm.irp.f | 0 {devel => deprecated}/casscf/swap_orb.irp.f | 0 {devel => deprecated}/casscf/test_pert_2rdm.irp.f | 0 {devel => deprecated}/casscf/tot_en.irp.f | 0 {devel => deprecated}/cc/.gitignore | 0 {devel => deprecated}/cc/CCSD.irp.f | 0 {devel => deprecated}/cc/CCSDT.irp.f | 0 {devel => deprecated}/cc/CCSD_Ec_nc.irp.f | 0 {devel => deprecated}/cc/EZFIO.cfg | 0 {devel => deprecated}/cc/Kronecker_delta.irp.f | 0 {devel => deprecated}/cc/MP2.irp.f | 0 {devel => deprecated}/cc/NEED | 0 {devel => deprecated}/cc/README.rst | 0 {devel => deprecated}/cc/amplitudes.irp.f | 0 {devel => deprecated}/cc/antisymmetrize_ERI.irp.f | 0 {devel => deprecated}/cc/cc.irp.f | 0 {devel => deprecated}/cc/curly_Fock.irp.f | 0 {devel => deprecated}/cc/curly_W.irp.f | 0 {devel => deprecated}/cc/denominators.irp.f | 0 {devel => deprecated}/cc/dimensions.irp.f | 0 {devel => deprecated}/cc/form_T.irp.f | 0 {devel => deprecated}/cc/form_abh.irp.f | 0 {devel => deprecated}/cc/form_g.irp.f | 0 {devel => deprecated}/cc/form_h.irp.f | 0 {devel => deprecated}/cc/form_r2.irp.f | 0 {devel => deprecated}/cc/form_tau_nc.irp.f | 0 {devel => deprecated}/cc/form_taus_nc.irp.f | 0 {devel => deprecated}/cc/form_ub.irp.f | 0 {devel => deprecated}/cc/form_ubb.irp.f | 0 {devel => deprecated}/cc/integral_batches.irp.f | 0 {devel => deprecated}/cc/r1_cc.irp.f | 0 {devel => deprecated}/cc/r2_cc.irp.f | 0 {devel => deprecated}/cc/save_energy.irp.f | 0 {devel => deprecated}/cc/spatial_to_spin_ERI.irp.f | 0 {devel => deprecated}/cc/spatial_to_spin_MO.irp.f | 0 devel/qmcchem/pot_ao_pseudo_ints.irp.f | 9 +++------ 62 files changed, 3 insertions(+), 6 deletions(-) rename {devel => deprecated}/casscf/50.casscf.bats (100%) rename {devel => deprecated}/casscf/EZFIO.cfg (100%) rename {devel => deprecated}/casscf/MORALITY (100%) rename {devel => deprecated}/casscf/NEED (100%) rename {devel => deprecated}/casscf/README.rst (100%) rename {devel => deprecated}/casscf/TODO (100%) rename {devel => deprecated}/casscf/bavard.irp.f (100%) rename {devel => deprecated}/casscf/bielec.irp.f (100%) rename {devel => deprecated}/casscf/bielec_natorb.irp.f (100%) rename {devel => deprecated}/casscf/casscf.irp.f (100%) rename {devel => deprecated}/casscf/class.irp.f (100%) rename {devel => deprecated}/casscf/dav_sx_mat.irp.f (100%) rename {devel => deprecated}/casscf/densities.irp.f (100%) rename {devel => deprecated}/casscf/densities_peter.irp.f (100%) rename {devel => deprecated}/casscf/det_manip.irp.f (100%) rename {devel => deprecated}/casscf/driver_optorb.irp.f (100%) rename {devel => deprecated}/casscf/get_energy.irp.f (100%) rename {devel => deprecated}/casscf/grad_old.irp.f (100%) rename {devel => deprecated}/casscf/gradient.irp.f (100%) rename {devel => deprecated}/casscf/hessian.irp.f (100%) rename {devel => deprecated}/casscf/hessian_old.irp.f (100%) rename {devel => deprecated}/casscf/mcscf_fock.irp.f (100%) rename {devel => deprecated}/casscf/natorb.irp.f (100%) rename {devel => deprecated}/casscf/neworbs.irp.f (100%) rename {devel => deprecated}/casscf/reorder_orb.irp.f (100%) rename {devel => deprecated}/casscf/save_energy.irp.f (100%) rename {devel => deprecated}/casscf/superci_dm.irp.f (100%) rename {devel => deprecated}/casscf/swap_orb.irp.f (100%) rename {devel => deprecated}/casscf/test_pert_2rdm.irp.f (100%) rename {devel => deprecated}/casscf/tot_en.irp.f (100%) rename {devel => deprecated}/cc/.gitignore (100%) rename {devel => deprecated}/cc/CCSD.irp.f (100%) rename {devel => deprecated}/cc/CCSDT.irp.f (100%) rename {devel => deprecated}/cc/CCSD_Ec_nc.irp.f (100%) rename {devel => deprecated}/cc/EZFIO.cfg (100%) rename {devel => deprecated}/cc/Kronecker_delta.irp.f (100%) rename {devel => deprecated}/cc/MP2.irp.f (100%) rename {devel => deprecated}/cc/NEED (100%) rename {devel => deprecated}/cc/README.rst (100%) rename {devel => deprecated}/cc/amplitudes.irp.f (100%) rename {devel => deprecated}/cc/antisymmetrize_ERI.irp.f (100%) rename {devel => deprecated}/cc/cc.irp.f (100%) rename {devel => deprecated}/cc/curly_Fock.irp.f (100%) rename {devel => deprecated}/cc/curly_W.irp.f (100%) rename {devel => deprecated}/cc/denominators.irp.f (100%) rename {devel => deprecated}/cc/dimensions.irp.f (100%) rename {devel => deprecated}/cc/form_T.irp.f (100%) rename {devel => deprecated}/cc/form_abh.irp.f (100%) rename {devel => deprecated}/cc/form_g.irp.f (100%) rename {devel => deprecated}/cc/form_h.irp.f (100%) rename {devel => deprecated}/cc/form_r2.irp.f (100%) rename {devel => deprecated}/cc/form_tau_nc.irp.f (100%) rename {devel => deprecated}/cc/form_taus_nc.irp.f (100%) rename {devel => deprecated}/cc/form_ub.irp.f (100%) rename {devel => deprecated}/cc/form_ubb.irp.f (100%) rename {devel => deprecated}/cc/integral_batches.irp.f (100%) rename {devel => deprecated}/cc/r1_cc.irp.f (100%) rename {devel => deprecated}/cc/r2_cc.irp.f (100%) rename {devel => deprecated}/cc/save_energy.irp.f (100%) rename {devel => deprecated}/cc/spatial_to_spin_ERI.irp.f (100%) rename {devel => deprecated}/cc/spatial_to_spin_MO.irp.f (100%) diff --git a/devel/casscf/50.casscf.bats b/deprecated/casscf/50.casscf.bats similarity index 100% rename from devel/casscf/50.casscf.bats rename to deprecated/casscf/50.casscf.bats diff --git a/devel/casscf/EZFIO.cfg b/deprecated/casscf/EZFIO.cfg similarity index 100% rename from devel/casscf/EZFIO.cfg rename to deprecated/casscf/EZFIO.cfg diff --git a/devel/casscf/MORALITY b/deprecated/casscf/MORALITY similarity index 100% rename from devel/casscf/MORALITY rename to deprecated/casscf/MORALITY diff --git a/devel/casscf/NEED b/deprecated/casscf/NEED similarity index 100% rename from devel/casscf/NEED rename to deprecated/casscf/NEED diff --git a/devel/casscf/README.rst b/deprecated/casscf/README.rst similarity index 100% rename from devel/casscf/README.rst rename to deprecated/casscf/README.rst diff --git a/devel/casscf/TODO b/deprecated/casscf/TODO similarity index 100% rename from devel/casscf/TODO rename to deprecated/casscf/TODO diff --git a/devel/casscf/bavard.irp.f b/deprecated/casscf/bavard.irp.f similarity index 100% rename from devel/casscf/bavard.irp.f rename to deprecated/casscf/bavard.irp.f diff --git a/devel/casscf/bielec.irp.f b/deprecated/casscf/bielec.irp.f similarity index 100% rename from devel/casscf/bielec.irp.f rename to deprecated/casscf/bielec.irp.f diff --git a/devel/casscf/bielec_natorb.irp.f b/deprecated/casscf/bielec_natorb.irp.f similarity index 100% rename from devel/casscf/bielec_natorb.irp.f rename to deprecated/casscf/bielec_natorb.irp.f diff --git a/devel/casscf/casscf.irp.f b/deprecated/casscf/casscf.irp.f similarity index 100% rename from devel/casscf/casscf.irp.f rename to deprecated/casscf/casscf.irp.f diff --git a/devel/casscf/class.irp.f b/deprecated/casscf/class.irp.f similarity index 100% rename from devel/casscf/class.irp.f rename to deprecated/casscf/class.irp.f diff --git a/devel/casscf/dav_sx_mat.irp.f b/deprecated/casscf/dav_sx_mat.irp.f similarity index 100% rename from devel/casscf/dav_sx_mat.irp.f rename to deprecated/casscf/dav_sx_mat.irp.f diff --git a/devel/casscf/densities.irp.f b/deprecated/casscf/densities.irp.f similarity index 100% rename from devel/casscf/densities.irp.f rename to deprecated/casscf/densities.irp.f diff --git a/devel/casscf/densities_peter.irp.f b/deprecated/casscf/densities_peter.irp.f similarity index 100% rename from devel/casscf/densities_peter.irp.f rename to deprecated/casscf/densities_peter.irp.f diff --git a/devel/casscf/det_manip.irp.f b/deprecated/casscf/det_manip.irp.f similarity index 100% rename from devel/casscf/det_manip.irp.f rename to deprecated/casscf/det_manip.irp.f diff --git a/devel/casscf/driver_optorb.irp.f b/deprecated/casscf/driver_optorb.irp.f similarity index 100% rename from devel/casscf/driver_optorb.irp.f rename to deprecated/casscf/driver_optorb.irp.f diff --git a/devel/casscf/get_energy.irp.f b/deprecated/casscf/get_energy.irp.f similarity index 100% rename from devel/casscf/get_energy.irp.f rename to deprecated/casscf/get_energy.irp.f diff --git a/devel/casscf/grad_old.irp.f b/deprecated/casscf/grad_old.irp.f similarity index 100% rename from devel/casscf/grad_old.irp.f rename to deprecated/casscf/grad_old.irp.f diff --git a/devel/casscf/gradient.irp.f b/deprecated/casscf/gradient.irp.f similarity index 100% rename from devel/casscf/gradient.irp.f rename to deprecated/casscf/gradient.irp.f diff --git a/devel/casscf/hessian.irp.f b/deprecated/casscf/hessian.irp.f similarity index 100% rename from devel/casscf/hessian.irp.f rename to deprecated/casscf/hessian.irp.f diff --git a/devel/casscf/hessian_old.irp.f b/deprecated/casscf/hessian_old.irp.f similarity index 100% rename from devel/casscf/hessian_old.irp.f rename to deprecated/casscf/hessian_old.irp.f diff --git a/devel/casscf/mcscf_fock.irp.f b/deprecated/casscf/mcscf_fock.irp.f similarity index 100% rename from devel/casscf/mcscf_fock.irp.f rename to deprecated/casscf/mcscf_fock.irp.f diff --git a/devel/casscf/natorb.irp.f b/deprecated/casscf/natorb.irp.f similarity index 100% rename from devel/casscf/natorb.irp.f rename to deprecated/casscf/natorb.irp.f diff --git a/devel/casscf/neworbs.irp.f b/deprecated/casscf/neworbs.irp.f similarity index 100% rename from devel/casscf/neworbs.irp.f rename to deprecated/casscf/neworbs.irp.f diff --git a/devel/casscf/reorder_orb.irp.f b/deprecated/casscf/reorder_orb.irp.f similarity index 100% rename from devel/casscf/reorder_orb.irp.f rename to deprecated/casscf/reorder_orb.irp.f diff --git a/devel/casscf/save_energy.irp.f b/deprecated/casscf/save_energy.irp.f similarity index 100% rename from devel/casscf/save_energy.irp.f rename to deprecated/casscf/save_energy.irp.f diff --git a/devel/casscf/superci_dm.irp.f b/deprecated/casscf/superci_dm.irp.f similarity index 100% rename from devel/casscf/superci_dm.irp.f rename to deprecated/casscf/superci_dm.irp.f diff --git a/devel/casscf/swap_orb.irp.f b/deprecated/casscf/swap_orb.irp.f similarity index 100% rename from devel/casscf/swap_orb.irp.f rename to deprecated/casscf/swap_orb.irp.f diff --git a/devel/casscf/test_pert_2rdm.irp.f b/deprecated/casscf/test_pert_2rdm.irp.f similarity index 100% rename from devel/casscf/test_pert_2rdm.irp.f rename to deprecated/casscf/test_pert_2rdm.irp.f diff --git a/devel/casscf/tot_en.irp.f b/deprecated/casscf/tot_en.irp.f similarity index 100% rename from devel/casscf/tot_en.irp.f rename to deprecated/casscf/tot_en.irp.f diff --git a/devel/cc/.gitignore b/deprecated/cc/.gitignore similarity index 100% rename from devel/cc/.gitignore rename to deprecated/cc/.gitignore diff --git a/devel/cc/CCSD.irp.f b/deprecated/cc/CCSD.irp.f similarity index 100% rename from devel/cc/CCSD.irp.f rename to deprecated/cc/CCSD.irp.f diff --git a/devel/cc/CCSDT.irp.f b/deprecated/cc/CCSDT.irp.f similarity index 100% rename from devel/cc/CCSDT.irp.f rename to deprecated/cc/CCSDT.irp.f diff --git a/devel/cc/CCSD_Ec_nc.irp.f b/deprecated/cc/CCSD_Ec_nc.irp.f similarity index 100% rename from devel/cc/CCSD_Ec_nc.irp.f rename to deprecated/cc/CCSD_Ec_nc.irp.f diff --git a/devel/cc/EZFIO.cfg b/deprecated/cc/EZFIO.cfg similarity index 100% rename from devel/cc/EZFIO.cfg rename to deprecated/cc/EZFIO.cfg diff --git a/devel/cc/Kronecker_delta.irp.f b/deprecated/cc/Kronecker_delta.irp.f similarity index 100% rename from devel/cc/Kronecker_delta.irp.f rename to deprecated/cc/Kronecker_delta.irp.f diff --git a/devel/cc/MP2.irp.f b/deprecated/cc/MP2.irp.f similarity index 100% rename from devel/cc/MP2.irp.f rename to deprecated/cc/MP2.irp.f diff --git a/devel/cc/NEED b/deprecated/cc/NEED similarity index 100% rename from devel/cc/NEED rename to deprecated/cc/NEED diff --git a/devel/cc/README.rst b/deprecated/cc/README.rst similarity index 100% rename from devel/cc/README.rst rename to deprecated/cc/README.rst diff --git a/devel/cc/amplitudes.irp.f b/deprecated/cc/amplitudes.irp.f similarity index 100% rename from devel/cc/amplitudes.irp.f rename to deprecated/cc/amplitudes.irp.f diff --git a/devel/cc/antisymmetrize_ERI.irp.f b/deprecated/cc/antisymmetrize_ERI.irp.f similarity index 100% rename from devel/cc/antisymmetrize_ERI.irp.f rename to deprecated/cc/antisymmetrize_ERI.irp.f diff --git a/devel/cc/cc.irp.f b/deprecated/cc/cc.irp.f similarity index 100% rename from devel/cc/cc.irp.f rename to deprecated/cc/cc.irp.f diff --git a/devel/cc/curly_Fock.irp.f b/deprecated/cc/curly_Fock.irp.f similarity index 100% rename from devel/cc/curly_Fock.irp.f rename to deprecated/cc/curly_Fock.irp.f diff --git a/devel/cc/curly_W.irp.f b/deprecated/cc/curly_W.irp.f similarity index 100% rename from devel/cc/curly_W.irp.f rename to deprecated/cc/curly_W.irp.f diff --git a/devel/cc/denominators.irp.f b/deprecated/cc/denominators.irp.f similarity index 100% rename from devel/cc/denominators.irp.f rename to deprecated/cc/denominators.irp.f diff --git a/devel/cc/dimensions.irp.f b/deprecated/cc/dimensions.irp.f similarity index 100% rename from devel/cc/dimensions.irp.f rename to deprecated/cc/dimensions.irp.f diff --git a/devel/cc/form_T.irp.f b/deprecated/cc/form_T.irp.f similarity index 100% rename from devel/cc/form_T.irp.f rename to deprecated/cc/form_T.irp.f diff --git a/devel/cc/form_abh.irp.f b/deprecated/cc/form_abh.irp.f similarity index 100% rename from devel/cc/form_abh.irp.f rename to deprecated/cc/form_abh.irp.f diff --git a/devel/cc/form_g.irp.f b/deprecated/cc/form_g.irp.f similarity index 100% rename from devel/cc/form_g.irp.f rename to deprecated/cc/form_g.irp.f diff --git a/devel/cc/form_h.irp.f b/deprecated/cc/form_h.irp.f similarity index 100% rename from devel/cc/form_h.irp.f rename to deprecated/cc/form_h.irp.f diff --git a/devel/cc/form_r2.irp.f b/deprecated/cc/form_r2.irp.f similarity index 100% rename from devel/cc/form_r2.irp.f rename to deprecated/cc/form_r2.irp.f diff --git a/devel/cc/form_tau_nc.irp.f b/deprecated/cc/form_tau_nc.irp.f similarity index 100% rename from devel/cc/form_tau_nc.irp.f rename to deprecated/cc/form_tau_nc.irp.f diff --git a/devel/cc/form_taus_nc.irp.f b/deprecated/cc/form_taus_nc.irp.f similarity index 100% rename from devel/cc/form_taus_nc.irp.f rename to deprecated/cc/form_taus_nc.irp.f diff --git a/devel/cc/form_ub.irp.f b/deprecated/cc/form_ub.irp.f similarity index 100% rename from devel/cc/form_ub.irp.f rename to deprecated/cc/form_ub.irp.f diff --git a/devel/cc/form_ubb.irp.f b/deprecated/cc/form_ubb.irp.f similarity index 100% rename from devel/cc/form_ubb.irp.f rename to deprecated/cc/form_ubb.irp.f diff --git a/devel/cc/integral_batches.irp.f b/deprecated/cc/integral_batches.irp.f similarity index 100% rename from devel/cc/integral_batches.irp.f rename to deprecated/cc/integral_batches.irp.f diff --git a/devel/cc/r1_cc.irp.f b/deprecated/cc/r1_cc.irp.f similarity index 100% rename from devel/cc/r1_cc.irp.f rename to deprecated/cc/r1_cc.irp.f diff --git a/devel/cc/r2_cc.irp.f b/deprecated/cc/r2_cc.irp.f similarity index 100% rename from devel/cc/r2_cc.irp.f rename to deprecated/cc/r2_cc.irp.f diff --git a/devel/cc/save_energy.irp.f b/deprecated/cc/save_energy.irp.f similarity index 100% rename from devel/cc/save_energy.irp.f rename to deprecated/cc/save_energy.irp.f diff --git a/devel/cc/spatial_to_spin_ERI.irp.f b/deprecated/cc/spatial_to_spin_ERI.irp.f similarity index 100% rename from devel/cc/spatial_to_spin_ERI.irp.f rename to deprecated/cc/spatial_to_spin_ERI.irp.f diff --git a/devel/cc/spatial_to_spin_MO.irp.f b/deprecated/cc/spatial_to_spin_MO.irp.f similarity index 100% rename from devel/cc/spatial_to_spin_MO.irp.f rename to deprecated/cc/spatial_to_spin_MO.irp.f diff --git a/devel/qmcchem/pot_ao_pseudo_ints.irp.f b/devel/qmcchem/pot_ao_pseudo_ints.irp.f index 97ac748..eacb968 100644 --- 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