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https://github.com/LCPQ/quantum_package
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73 lines
1.4 KiB
ReStructuredText
73 lines
1.4 KiB
ReStructuredText
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.. _selectors_full:
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.. program:: selectors_full
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.. default-role:: option
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==============
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selectors_full
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==============
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All the determinants are possible selectors. Only the largest contributions are kept, where
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a threshold is applied to the squared norm of the wave function, with the :option:`determinants
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threshold_selectors` flag.
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Providers
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---------
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.. c:var:: n_det_selectors
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.. code:: text
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integer :: n_det_selectors
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File: :file:`selectors.irp.f`
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For Single reference wave functions, the number of selectors is 1 : the Hartree-Fock determinant
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.. c:var:: psi_selectors
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.. code:: text
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integer(bit_kind), allocatable :: psi_selectors (N_int,2,psi_selectors_size)
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double precision, allocatable :: psi_selectors_coef (psi_selectors_size,N_states)
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File: :file:`selectors.irp.f`
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Determinants on which we apply <i|H|psi> for perturbation.
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.. c:var:: psi_selectors_coef
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.. code:: text
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integer(bit_kind), allocatable :: psi_selectors (N_int,2,psi_selectors_size)
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double precision, allocatable :: psi_selectors_coef (psi_selectors_size,N_states)
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File: :file:`selectors.irp.f`
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Determinants on which we apply <i|H|psi> for perturbation.
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.. c:var:: threshold_selectors
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.. code:: text
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double precision :: threshold_selectors
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File: :file:`selectors.irp.f`
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Thresholds on selectors (fraction of the square of the norm)
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