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c7894e3419
* 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
86 lines
1.5 KiB
ReStructuredText
86 lines
1.5 KiB
ReStructuredText
.. _single_ref_method:
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.. program:: single_ref_method
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.. default-role:: option
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=================
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single_ref_method
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=================
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Include this module for single reference methods.
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Using this module, the only generator determinant is the Hartree-Fock determinant.
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Providers
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---------
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.. c:var:: n_det_generators
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.. code:: text
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integer :: n_det_generators
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File: :file:`generators.irp.f`
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For Single reference wave functions, the number of generators is 1 : the Hartree-Fock determinant
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.. c:var:: psi_coef_generators
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.. code:: text
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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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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_generators
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.. code:: text
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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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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:: select_max
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.. code:: text
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double precision, allocatable :: select_max (1)
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File: :file:`generators.irp.f`
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Memo to skip useless selectors
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.. c:var:: size_select_max
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.. code:: text
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integer :: size_select_max
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File: :file:`generators.irp.f`
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Size of select_max
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