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Anthony Scemama
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Conflicts: src/CISD/README.rst src/CISD/SC2.irp.f src/CISD/cisd.irp.f src/Dets/README.rst src/Dets/determinants.irp.f src/Dets/slater_rules.irp.f src/Perturbation/README.rst |
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tests | ||
ASSUMPTIONS.rst | ||
cisd_lapack.irp.f | ||
cisd_sc2.irp.f | ||
cisd.irp.f | ||
H_apply.irp.f | ||
h_apply.py | ||
Makefile | ||
NEEDED_MODULES | ||
README.rst | ||
SC2.irp.f |
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>`_ * `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>`_ * `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>`_ * `SingleRefMethod <http://github.com/LCPQ/quantum_package/tree/master/src/SingleRefMethod>`_ * `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. `fill_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f#L6>`_ Fill the H_apply buffer with determiants for CISD `h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f#L43>`_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). `cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/SC2.irp.f#L1>`_ CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not) .br dets_in : bitmasks corresponding to determinants .br u_in : guess coefficients on the various states. Overwritten on exit .br dim_in : leftmost dimension of u_in .br sze : Number of determinants .br N_st : Number of eigenstates .br Initial guess vectors are not necessarily orthonormal `repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/SC2.irp.f#L143>`_ Undocumented `cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/cisd_sc2.irp.f#L1>`_ Undocumented