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