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296 lines
5.5 KiB
ReStructuredText
296 lines
5.5 KiB
ReStructuredText
.. _module_generators_full:
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.. program:: generators_full
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.. default-role:: option
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===============
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generators_full
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===============
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Module defining the generator determinants as all the determinants of the
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variational space.
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This module is intended to be included in the :file:`NEED` file to define
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a full set of generators.
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Providers
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---------
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.. c:var:: degree_max_generators
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File : :file:`generators_full/generators.irp.f`
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.. code:: fortran
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integer :: degree_max_generators
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Max degree of excitation (respect to HF) of the generators
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`hf_bitmask`
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* :c:data:`n_det_generators`
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* :c:data:`n_int`
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* :c:data:`psi_det_generators`
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.. c:var:: n_det_generators
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File : :file:`generators_full/generators.irp.f`
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.. code:: fortran
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integer :: n_det_generators
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For Single reference wave functions, the number of generators is 1 : the
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Hartree-Fock determinant
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mpi_master`
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* :c:data:`n_det`
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* :c:data:`output_wall_time_0`
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* :c:data:`psi_det_sorted`
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* :c:data:`threshold_generators`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`degree_max_generators`
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* :c:data:`n_det_selectors`
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* :c:data:`pt2_f`
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* :c:data:`pt2_j`
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* :c:data:`pt2_n_tasks`
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* :c:data:`pt2_n_teeth`
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* :c:data:`pt2_u`
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* :c:data:`pt2_w`
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.. c:var:: psi_coef_generators
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File : :file:`generators_full/generators.irp.f`
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.. code:: fortran
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integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
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double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
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For Single reference wave functions, the generator is the
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Hartree-Fock determinant
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_det`
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* :c:data:`n_int`
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* :c:data:`n_states`
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* :c:data:`psi_det_size`
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* :c:data:`psi_det_sorted`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`degree_max_generators`
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.. c:var:: psi_coef_sorted_gen
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File : :file:`generators_full/generators.irp.f`
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.. code:: fortran
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integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
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double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
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integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
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For Single reference wave functions, the generator is the
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Hartree-Fock determinant
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_int`
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* :c:data:`n_states`
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* :c:data:`psi_det_size`
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* :c:data:`psi_det_sorted`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`pt2_f`
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* :c:data:`pt2_n_teeth`
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* :c:data:`pt2_w`
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.. c:var:: psi_det_generators
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File : :file:`generators_full/generators.irp.f`
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.. code:: fortran
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integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
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double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
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For Single reference wave functions, the generator is the
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Hartree-Fock determinant
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_det`
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* :c:data:`n_int`
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* :c:data:`n_states`
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* :c:data:`psi_det_size`
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* :c:data:`psi_det_sorted`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`degree_max_generators`
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.. c:var:: psi_det_sorted_gen
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File : :file:`generators_full/generators.irp.f`
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.. code:: fortran
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integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
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double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
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integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
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For Single reference wave functions, the generator is the
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Hartree-Fock determinant
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_int`
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* :c:data:`n_states`
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* :c:data:`psi_det_size`
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* :c:data:`psi_det_sorted`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`pt2_f`
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* :c:data:`pt2_n_teeth`
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* :c:data:`pt2_w`
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.. c:var:: psi_det_sorted_gen_order
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File : :file:`generators_full/generators.irp.f`
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.. code:: fortran
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integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
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double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
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integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
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For Single reference wave functions, the generator is the
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Hartree-Fock determinant
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`n_int`
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* :c:data:`n_states`
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* :c:data:`psi_det_size`
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* :c:data:`psi_det_sorted`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`pt2_f`
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* :c:data:`pt2_n_teeth`
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* :c:data:`pt2_w`
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.. c:var:: select_max
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File : :file:`generators_full/generators.irp.f`
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.. code:: fortran
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double precision, allocatable :: select_max (size_select_max)
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Memo to skip useless selectors
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`size_select_max`
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.. c:var:: size_select_max
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File : :file:`generators_full/generators.irp.f`
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.. code:: fortran
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integer :: size_select_max
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Size of the select_max array
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`select_max`
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