2014-05-13 13:57:58 +02:00
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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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* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
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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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2014-05-24 02:39:18 +02:00
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* `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_
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2014-05-13 13:57:58 +02:00
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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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2014-05-24 02:39:18 +02:00
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`fill_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f#L6>`_
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2014-05-14 00:01:31 +02:00
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Fill the H_apply buffer with determiants for CISD
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2014-05-24 02:39:18 +02:00
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`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f#L43>`_
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2014-05-14 00:01:31 +02:00
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry).
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2014-05-24 02:39:18 +02:00
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`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/SC2.irp.f#L1>`_
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CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
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.br
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dets_in : bitmasks corresponding to determinants
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.br
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u_in : guess coefficients on the various states. Overwritten
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on exit
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.br
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dim_in : leftmost dimension of u_in
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.br
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sze : Number of determinants
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.br
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N_st : Number of eigenstates
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.br
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Initial guess vectors are not necessarily orthonormal
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`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/SC2.irp.f#L137>`_
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2014-05-19 18:35:56 +02:00
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Undocumented
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2014-05-13 13:57:58 +02:00
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