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commit 96715abd7bc0645b994fc4fff1c764e7bec3042e Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Thu Sep 6 12:08:34 2018 +0200 Tasks commit e43b1e2faff5ad1ec4ecd2eb99e8d86e0000a9a2 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Thu Sep 6 11:47:02 2018 +0200 Fixed print commit c498c8944b5695b953909711a2e9a542e1bc6015 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Thu Sep 6 11:11:51 2018 +0200 PT2 and shiftedBk fixed commit 965cf0361d54df096c9bfca93f9d50ecd946c198 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Wed Sep 5 18:48:59 2018 +0200 Shifted Bk multistate broken commit 87ef641b65a122fa1256605cbe098c1a0de04bc0 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Wed Sep 5 17:23:38 2018 +0200 PT2 fixed commit a2adb533bcaf96191a24ff5fcef86cd14ac00697 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Wed Sep 5 16:55:05 2018 +0200 Working on PT2 (broken) commit 33f52991b65ac42ced5521ef0e713df765268860 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Wed Sep 5 12:13:23 2018 +0200 Fixed missing argument commit 712bf75f76421880299dc65b30acfda3d531f709 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Wed Sep 5 11:42:31 2018 +0200 Fixed floating invalid in PT2 commit cf2412ebd99f9acf573a5180603611f1c3e35155 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Wed Sep 5 11:34:37 2018 +0200 n_states_diag >= n_states commit bb415435e4d9be72a285ec789c3d63046a9173e4 Author: Anthony Scemama <scemama@irsamc.ups-tlse.fr> Date: Wed Sep 5 11:23:41 2018 +0200 Fixed final print commit |
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.. | ||
exc_max.irp.f | ||
EZFIO.cfg | ||
NEEDED_CHILDREN_MODULES | ||
pert_sc2.irp.f | ||
pert_single.irp.f | ||
perturbation.irp.f | ||
perturbation.template.f | ||
pt2_equations.irp.f | ||
pt2_new.irp.f | ||
README.rst | ||
selection.irp.f | ||
tree_dependency.png | ||
var_pt2_ratio_provider.irp.f |
=================== Perturbation Module =================== All subroutines in `*.irp.f` starting with ``pt2_`` in the current directory are perturbation computed using the routine ``i_H_psi``. Other cases are not allowed. The arguments of the ``pt2_`` are always: subroutine pt2_...( & psi_ref, & psi_ref_coefs, & E_refs, & det_pert, & c_pert, & e_2_pert, & H_pert_diag, & Nint, & ndet, & n_st ) integer, intent(in) :: Nint,ndet,n_st integer(bit_kind), intent(in) :: psi_ref(Nint,2,ndet) double precision , intent(in) :: psi_ref_coefs(ndet,n_st) double precision , intent(in) :: E_refs(n_st) integer(bit_kind), intent(in) :: det_pert(Nint,2) double precision , intent(out) :: c_pert(n_st),e_2_pert(n_st),H_pert_diag psi_ref bitstring of the determinants present in the various n_st states psi_ref_coefs coefficients of the determinants on the various n_st states E_refs Energy of the various n_st states det_pert Perturber determinant c_pert Pertrubative coefficients for the various states e_2_pert Perturbative energetic contribution for the various states H_pert_diag Diagonal H matrix element of the perturber Nint Should be equal to N_int Ndet Number of determinants `i` in Psi on which we apply <det_pert|Hi> N_st Number of states Assumptions =========== * This is not allowed: subroutine & pt2_.... Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_ * `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_ Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_ * `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_ * `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_ Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. `do_pt2_end <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L6>`_ If true, compute the PT2 at the end of the selection `fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L1>`_ Fill the H_apply buffer with determiants for the selection `max_exc_pert <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/exc_max.irp.f#L1>`_ Undocumented perturb_buffer_by_mono_dipole_moment_z Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply routine. perturb_buffer_by_mono_dummy Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply routine. perturb_buffer_by_mono_epstein_nesbet Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine. perturb_buffer_by_mono_epstein_nesbet_2x2 Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine. perturb_buffer_by_mono_epstein_nesbet_sc2 Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply routine. perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply routine. perturb_buffer_by_mono_epstein_nesbet_sc2_projected Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply routine. perturb_buffer_by_mono_h_core Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine. perturb_buffer_by_mono_moller_plesset Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine. perturb_buffer_dipole_moment_z Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply routine. perturb_buffer_dummy Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply routine. perturb_buffer_epstein_nesbet Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine. perturb_buffer_epstein_nesbet_2x2 Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine. perturb_buffer_epstein_nesbet_sc2 Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply routine. perturb_buffer_epstein_nesbet_sc2_no_projected Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply routine. perturb_buffer_epstein_nesbet_sc2_projected Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply routine. perturb_buffer_h_core Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine. perturb_buffer_moller_plesset Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine. `pt2_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/dipole_moment.irp.f#L1>`_ compute the perturbatibe contribution to the dipole moment of one determinant .br for the various n_st states, at various level of theory. .br c_pert(i) = <psi(i)|H|det_pert>/(<psi(i)|H|psi(i)> - <det_pert|H|det_pert>) .br e_2_pert(i) = c_pert(i) * <det_pert|Z|psi(i)> .br H_pert_diag(i) = c_pert(i)^2 * <det_pert|Z|det_pert> .br To get the contribution of the first order : .br <Z_1> = sum(over i) e_2_pert(i) .br To get the contribution of the diagonal elements of the second order : .br [ <Z_0> + <Z_1> + sum(over i) H_pert_diag(i) ] / [1. + sum(over i) c_pert(i) **2] .br `pt2_dummy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L420>`_ Dummy perturbation to add all connected determinants. `pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L3>`_ compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution .br for the various N_st states. .br c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> ) .br e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> ) .br `pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L60>`_ compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution .br for the various N_st states. .br e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 ) .br c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert> .br `pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L364>`_ compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution .br for the various N_st states, but with the CISD_SC2 energies and coefficients .br c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> ) .br e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> ) .br `pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L285>`_ compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution .br for the various N_st states, .br but with the correction in the denominator .br comming from the interaction of that determinant with all the others determinants .br that can be repeated by repeating all the double excitations .br : you repeat all the correlation energy already taken into account in electronic_energy(1) .br that could be repeated to this determinant. .br In addition, for the perturbative energetic contribution you have the standard second order .br e_2_pert = <psi_i|H|det_pert>^2/(Delta_E) .br and also the purely projected contribution .br H_pert_diag = <HF|H|det_pert> c_pert `pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L190>`_ compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution .br for the various N_st states, .br but with the correction in the denominator .br comming from the interaction of that determinant with all the others determinants .br that can be repeated by repeating all the double excitations .br : you repeat all the correlation energy already taken into account in electronic_energy(1) .br that could be repeated to this determinant. .br In addition, for the perturbative energetic contribution you have the standard second order .br e_2_pert = <psi_i|H|det_pert>^2/(Delta_E) .br and also the purely projected contribution .br H_pert_diag = <HF|H|det_pert> c_pert `pt2_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pert_single.irp.f#L1>`_ compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution .br for the various N_st states. .br c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> ) .br e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> ) .br `pt2_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L25>`_ The selection process stops when the largest PT2 (for all the state) is lower than pt2_max in absolute value `pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L121>`_ compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution .br for the various n_st states. .br c_pert(i) = <psi(i)|H|det_pert>/(difference of orbital energies) .br e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies) .br `remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L77>`_ Remove determinants with small contributions. N_states is assumed to be provided. `repeat_all_e_corr <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pert_sc2.irp.f#L1>`_ Undocumented `selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L64>`_ Threshold to select determinants. Set by selection routines. `selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L66>`_ Threshold to select determinants. Set by selection routines. `selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L65>`_ Threshold to select determinants. Set by selection routines. `var_pt2_ratio <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L45>`_ The selection process stops when the energy ratio variational/(variational+PT2) is equal to var_pt2_ratio