diff --git a/TODO b/TODO index 206e2f6b..ddd5a92e 100644 --- a/TODO +++ b/TODO @@ -22,6 +22,8 @@ # User doc: + * Videos: + +) RHF * Renvoyer a la doc des modules : c'est pour les programmeurs au depart! * Mettre le mp2 comme exercice diff --git a/docs/source/intro/intro.rst b/docs/source/intro/intro.rst index 23a3c699..aecd072d 100644 --- a/docs/source/intro/intro.rst +++ b/docs/source/intro/intro.rst @@ -20,7 +20,7 @@ From the **user** point of view, the |qp| proposes a stand-alone path to use optimized selected configuration interaction |sCI| based on the |CIPSI| algorithm that can efficiently reach near-full configuration interaction |FCI| quality for relatively large systems (see for instance :cite:`Caffarel_2016,Caffarel_2016.2,Loos_2018,Scemama_2018,Dash_2018,Garniron_2017.2,Loos_2018,Garniron_2018,Giner2018Oct`). -To have a simple example of how to use the |CIPSI| program, go to the `users_guide/quickstart. +To have a simple example of how to use the |CIPSI| program, go to the `users_guide/quickstart`. The main goal is the development of selected configuration interaction |sCI| diff --git a/docs/source/programmers_guide/index_providers.rst b/docs/source/programmers_guide/index_providers.rst index efbee93e..6f3dc12e 100644 --- a/docs/source/programmers_guide/index_providers.rst +++ b/docs/source/programmers_guide/index_providers.rst @@ -248,11 +248,8 @@ Index of Providers * :c:data:`generators_bitmask_restart` * :c:data:`gga_sr_type_functionals` * :c:data:`gga_type_functionals` -<<<<<<< HEAD -======= * :c:data:`give_polynom_mult_center_mono_elec_erf` * :c:data:`give_polynom_mult_center_mono_elec_erf_opt` ->>>>>>> c297dbef83fb10c92ec048d3f0ecd9f6a93624c8 * :c:data:`grad_aos_dsr_vc_alpha_pbe_w` * :c:data:`grad_aos_dsr_vc_beta_pbe_w` * :c:data:`grad_aos_dsr_vx_alpha_pbe_w` @@ -1136,6 +1133,7 @@ Index of Subroutines/Functions * :c:func:`perturb_buffer_by_mono_dummy` * :c:func:`perturb_buffer_by_mono_epstein_nesbet` * :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2` +* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag` * :c:func:`perturb_buffer_by_mono_h_core` * :c:func:`perturb_buffer_by_mono_moller_plesset` * :c:func:`perturb_buffer_by_mono_moller_plesset_general` @@ -1143,12 +1141,14 @@ Index of Subroutines/Functions * :c:func:`perturb_buffer_dummy` * :c:func:`perturb_buffer_epstein_nesbet` * :c:func:`perturb_buffer_epstein_nesbet_2x2` +* :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag` * :c:func:`perturb_buffer_h_core` * :c:func:`perturb_buffer_moller_plesset` * :c:func:`perturb_buffer_moller_plesset_general` * :c:func:`perturb_buffer_qdpt` * :c:func:`primitive_value` * :c:func:`print_det` +* :c:func:`print_e_conv` * :c:func:`print_extrapolated_energy` * :c:func:`print_generators_bitmasks_holes` * :c:func:`print_generators_bitmasks_holes_for_one_generator` @@ -1166,6 +1166,7 @@ Index of Subroutines/Functions * :c:func:`pt2_dummy` * :c:func:`pt2_epstein_nesbet` * :c:func:`pt2_epstein_nesbet_2x2` +* :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag` * :c:func:`pt2_find_sample` * :c:func:`pt2_find_sample_lr` * :c:func:`pt2_h_core` diff --git a/docs/source/users_guide/quickstart.rst b/docs/source/users_guide/quickstart.rst index 51db95ea..0badde49 100644 --- a/docs/source/users_guide/quickstart.rst +++ b/docs/source/users_guide/quickstart.rst @@ -4,7 +4,7 @@ Quick-start guide This tutorial should teach you everything you need to get started with the the basics of the |qp|. -As an example, we will run a |CIPSI| calculation on the HCN molecule in the 631-G basis set. +As an example, we will run a frozen core |CIPSI| calculation on the HCN molecule in the 631-G basis set. Demo video diff --git a/src/mo_basis/track_orb.irp.f b/src/mo_basis/track_orb.irp.f index 6eb50e11..ff7886a3 100644 --- a/src/mo_basis/track_orb.irp.f +++ b/src/mo_basis/track_orb.irp.f @@ -47,11 +47,9 @@ subroutine reorder_active_orb double precision :: x integer :: i1,i2 - print*, 'swapping the active MOs' do j = 1, n_act_orb i1 = list_act(j) i2 = index_active_orb(j) - print*, i1,i2 do i=1,ao_num x = mo_coef(i,i1) mo_coef(i,i1) = mo_coef(i,i2)