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https://github.com/LCPQ/quantum_package
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55 lines
2.0 KiB
ReStructuredText
55 lines
2.0 KiB
ReStructuredText
===========
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Dets Module
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===========
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This module contains the determinants of the CI wave function.
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H is applied on the list of generator determinants. Selected determinants
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are added into the *H_apply buffer*. Then the new wave function is
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constructred as the concatenation of the odl wave function and
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some determinants of the H_apply buffer. Generator determinants are built
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as a subset of the determinants of the wave function.
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Assumptions
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===========
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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* The MOs are orthonormal
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* All the determinants have the same number of electrons
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* The determinants are orthonormal
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* The number of generator determinants <= the number of determinants
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* All the determinants in the H_apply buffer are supposed to be different from the
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wave function determinants
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* All the determinants in the H_apply buffer are supposed to be unique
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Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
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* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
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* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
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* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
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* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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