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.. | ||
ASSUMPTIONS.rst | ||
determinants_bitmasks.irp.f | ||
determinants.irp.f | ||
H_apply_template.f | ||
H_apply.irp.f | ||
NEEDED_MODULES | ||
README.rst | ||
s2.irp.f | ||
slater_rules.irp.f | ||
utils.irp.f |
=========== Dets Module =========== This module contains the determinants of the CI wave function. H is applied on the list of generator determinants. Selected determinants are added into the *H_apply buffer*. Then the new wave function is constructred as the concatenation of the odl wave function and some determinants of the H_apply buffer. Generator determinants are built as a subset of the determinants of the wave function. Assumptions =========== .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. * The MOs are orthonormal * All the determinants have the same number of electrons * The determinants are orthonormal * The number of generator determinants <= the number of determinants * All the determinants in the H_apply buffer are supposed to be different from the wave function determinants * All the determinants in the H_apply buffer are supposed to be unique 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>`_ * `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_ * `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_ * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_ * `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>`_ Documentation ============= .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file.