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8f89e3d239
* Documentation * Improved qp_set_frozen_core * Changed all ishft * New install script OK * Variable level shift in HF
59 lines
1.1 KiB
ReStructuredText
59 lines
1.1 KiB
ReStructuredText
.. _davidson:
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.. program:: davidson
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.. default-role:: option
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==============
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Davidson_Utils
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==============
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Abstract module for Davidson's diagonalization.
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It contains everything required for the Davidson algorithm, dressed or not. If
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a dressing is used, the dressing column should be defined and the
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:ref:`davidsondressed` module should be used. If no dressing is required,
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the :ref:`davidson` module should be used, and it has a default zero dressing vector.
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EZFIO parameters
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----------------
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.. option:: threshold_davidson
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Thresholds of Davidson's algorithm
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Default: 1.e-12
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.. option:: n_states_diag
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Number of states to consider during the Davdison diagonalization
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Default: 4
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.. option:: davidson_sze_max
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Number of micro-iterations before re-contracting
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Default: 8
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.. option:: state_following
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If true, the states are re-ordered to match the input states
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Default: False
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.. option:: disk_based_davidson
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If true, disk space is used to store the vectors
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Default: False
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.. option:: distributed_davidson
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If true, use the distributed algorithm
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Default: False
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