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https://github.com/LCPQ/quantum_package
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8f89e3d239
* Documentation * Improved qp_set_frozen_core * Changed all ishft * New install script OK * Variable level shift in HF
123 lines
2.2 KiB
ReStructuredText
123 lines
2.2 KiB
ReStructuredText
.. _determinants:
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.. program:: determinants
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.. default-role:: option
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============
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Determinants
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============
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Contains everything for the computation of the Hamiltonian in the basis of Slater determinants.
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EZFIO parameters
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----------------
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.. option:: N_det_max
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Maximum number of determinants in the wave function
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Default: 1000000
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.. option:: N_det_max_full
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Maximum number of determinants where |H| is fully diagonalized
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Default: 1000
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.. option:: N_states
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Number of states to consider
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Default: 1
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.. option:: read_wf
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If true, read the wave function from the |EZFIO| file
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Default: False
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.. option:: s2_eig
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Force the wave function to be an eigenfunction of |S^2|
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Default: True
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.. option:: used_weight
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0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))
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Default: 0
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.. option:: threshold_generators
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Thresholds on generators (fraction of the square of the norm)
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Default: 0.99
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.. option:: threshold_selectors
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Thresholds on selectors (fraction of the square of the norm)
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Default: 0.999
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.. option:: n_int
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Number of integers required to represent bitstrings (set in module :ref:`bitmask`)
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.. option:: bit_kind
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(set in module :ref:`bitmask`)
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.. option:: mo_label
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Label of the |MOs| on which the determinants are expressed
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.. option:: n_det
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Number of determinants in the current wave function
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.. option:: psi_coef
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Coefficients of the wave function
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.. option:: psi_det
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Determinants of the variational space
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.. option:: expected_s2
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Expected value of |S^2|
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.. option:: target_energy
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Energy that should be obtained when truncating the wave function (optional)
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Default: 0.
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.. option:: store_full_H_mat
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If True, the Davidson diagonalization is performed by storing the full |H| matrix up to n_det_max_stored. Be careful, it can cost a lot of memory but can also save a lot of CPU time
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Default: False
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.. option:: n_det_max_stored
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Maximum number of determinants for which the full |H| matrix is stored. be careful, the memory requested scales as 10*n_det_max_stored**2. for instance, 90000 determinants represents a matrix of size 60 Gb.
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Default: 90000
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.. option:: state_average_weight
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Weight of the states in state-average calculations.
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