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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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generators.irp.f | ||
NEEDED_CHILDREN_MODULES | ||
README.rst | ||
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====================== Generators_full Module ====================== All the determinants of the wave function are generators. In this way, the Full CI space is explored. Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_ * `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 * `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_ * `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_ Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. `degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L45>`_ Max degree of excitation (respect to HF) of the generators `n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L3>`_ For Single reference wave functions, the number of generators is 1 : the Hartree-Fock determinant `psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L26>`_ For Single reference wave functions, the generator is the Hartree-Fock determinant `psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L25>`_ For Single reference wave functions, the generator is the Hartree-Fock determinant `select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L68>`_ Memo to skip useless selectors `size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L60>`_ Size of the select_max array