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d1c324d8f3
* minor changes in README.rst of many src files * added ROHF_b2.gms.out * modified some scripts * modified README.rst * modifs in docs/intro * added qp_e_conv_fci * changed the doc * added some README.rst * modifs in docs * introduced the sgn grids * added 21.rsks.bats * added EZFIO.cfg
79 lines
1.8 KiB
ReStructuredText
79 lines
1.8 KiB
ReStructuredText
.. _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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.. code:: text
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integer :: degree_max_generators
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File: :file:`generators.irp.f`
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Max degree of excitation (respect to HF) of the generators
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.. c:var:: psi_coef_sorted_gen
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.. code:: text
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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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File: :file:`generators.irp.f`
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For Single reference wave functions, the generator is the Hartree-Fock determinant
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.. c:var:: psi_det_sorted_gen
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.. code:: text
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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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File: :file:`generators.irp.f`
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For Single reference wave functions, the generator is the Hartree-Fock determinant
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.. c:var:: psi_det_sorted_gen_order
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.. code:: text
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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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File: :file:`generators.irp.f`
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For Single reference wave functions, the generator is the Hartree-Fock determinant
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