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ASSUMPTIONS.rst | ||
generators.irp.f | ||
Makefile | ||
NEEDED_MODULES | ||
README.rst |
===================== Generators_CAS Module ===================== The generator determinants are those filtered by the ``cas_bitmask`` mask. Assumptions =========== .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. The active space is defined by the ``reference_bitmask``. Documentation ============= .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. `n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L3>`_ Number of generator detetrminants `psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L35>`_ For Single reference wave functions, the generator is the Hartree-Fock determinant `psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L34>`_ For Single reference wave functions, the generator is the Hartree-Fock determinant `select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L78>`_ Memo to skip useless selectors `size_select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_CAS/generators.irp.f#L70>`_ Size of the select_max array Needed Modules ============== .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. * `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_ * `Bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Bielec_integrals>`_ * `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_ * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_ * `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_ * `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_ * `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_ * `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_