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https://gitlab.com/scemama/qp_plugins_scemama.git
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55 lines
1.7 KiB
FortranFixed
55 lines
1.7 KiB
FortranFixed
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program cassd
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implicit none
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BEGIN_DOC
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! Selected CAS+Singles and Doubles with stochastic selection
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! and PT2.
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!
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! This program performs a |CIPSI|-like selected |CI| using a
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! stochastic scheme for both the selection of the important Slater
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! determinants and the computation of the |PT2| correction. This
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! |CIPSI|-like algorithm will be performed for the lowest states of
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! the variational space (see :option:`determinants n_states`). The
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! program will stop when reaching at least one the two following
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! conditions:
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!
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! * number of Slater determinants > :option:`determinants n_det_max`
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! * |PT2| < :option:`perturbation pt2_max`
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!
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! The following other options can be of interest:
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!
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! :option:`determinants read_wf`
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! When set to |false|, the program starts with a ROHF-like Slater
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! determinant as a guess wave function. When set to |true|, the
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! program starts with the wave function(s) stored in the |EZFIO|
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! directory as guess wave function(s).
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!
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! :option:`determinants s2_eig`
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! When set to |true|, the selection will systematically add all the
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! necessary Slater determinants in order to have a pure spin wave
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! function with an |S^2| value corresponding to
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! :option:`determinants expected_s2`.
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!
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! For excited states calculations, it is recommended to start with
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! :ref:`.cis.` or :ref:`.cisd.` guess wave functions, eventually in
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! a restricted set of |MOs|, and to set :option:`determinants s2_eig`
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! to |true|.
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!
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END_DOC
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if (.not.is_zmq_slave) then
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PROVIDE psi_det psi_coef mo_two_e_integrals_in_map
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if (do_pt2) then
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call run_stochastic_cipsi
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else
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call run_cipsi
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endif
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else
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PROVIDE mo_two_e_integrals_in_map
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call run_slave_cipsi
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endif
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end
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