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.. | ||
tests | ||
ASSUMPTIONS.rst | ||
cisd.irp.f | ||
H_apply.irp.f | ||
h_apply.py | ||
Makefile | ||
NEEDED_MODULES | ||
README.rst |
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>`_ * `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_cisd <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).