3.2.1. horton.correlatedwfn.geminal – Correlated wavefunction implementations¶
This is a general geminals class.
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class
horton.correlatedwfn.geminal.Geminal(lf, occ_model, npairs=None, nvirt=None)¶ Bases:
objectArguments:
- lf
- A LinalgFactory instance.
- occ_model
- Occupation model
Optional arguments:
- npairs
- Number of electron pairs, if not specified, npairs = number of occupied orbitals
- nvirt
- Number of virtual orbitals, if not specified, nvirt = (nbasis-npairs)
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check_convergence(e0, e1, gradient, thresh)¶ Check convergence.
Arguements:
- e0, e1
- Used to calculate energy difference e0-e1
- gradient
- The gradient, a OneIndex instance
- thresh
- Dictionary containing threshold parameters (‘energy’, ‘gradientmax’, ‘gradientnorm’)
- Returns:
- True if energy difference, norm of orbital gradient, largest element of orbital gradient are smaller than some threshold values.
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check_stepsearch(linesearch)¶ Check trustradius. Abort calculation if trustradius is smaller than 1e-8
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clear()¶ Clear all wavefunction information
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clear_dm()¶ Clear RDM information
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clear_geminal()¶ Clear geminal information
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clear_lagrange()¶ Clear lagrange information
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compute_rotation_matrix(coeff)¶ Compute orbital rotation matrix
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generate_guess(guess, dim=None)¶ Generate a guess of type ‘guess’.
Arguments:
- guess
- A dictionary, containing the type of guess.
Optional arguments:
- dim
- Length of guess.
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get_auxmatrix(select)¶ Get auxiliary matrices
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get_four_dm(select)¶ Get a density matrix (4-RDM). If not available, it will be created (if possible)
Arguments:
select
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get_one_dm(select)¶ Get a density matrix (1-RDM). If not available, it will be created (if possible)
Arguments:
- select
- ‘ps2’, or ‘response’.
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get_three_dm(select)¶ Get a density matrix (3-RDM). If not available, it will be created (if possible)
Arguments:
select
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get_two_dm(select)¶ Get a density matrix (2-RDM). If not available, it will be created (if possible)
Arguments:
- select
- ‘(r(esponse))ppqq’, or ‘(r(esponse))pqpq’.
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init_four_dm(select)¶ Initialize 4-RDM
Arguments
select
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init_one_dm(select)¶ Initialize 1-RDM as OneIndex object
The 1-RDM expressed in the natural orbital basis is diagonal and only the diagonal elements are stored.
Arguments
- select
- ‘ps2’ or ‘response’.
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init_three_dm(select)¶ Initialize 3-RDM
Arguments
select
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init_two_dm(select)¶ Initialize 2-RDM as TwoIndex object
Only the symmetry-unique elements of the (response) 2-RDM are stored. These are matrix elements of type
\[Gamma_{p\bar{q}p\bar{q}}\](spin-up and spin-down (bar-sign)) or
\[Gamma_{p\bar{p}q\bar{q}}\]and are stored as elements \({pq}\) of two_dm_pqpq, and two_dm_ppqq.
Arguments
- select
- ‘(r(esponse))ppqq’, or ‘(r(esponse))pqpq’.
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perm(a)¶ Calculate the permament of a matrix
Arguements
- a
- A np array
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prod(lst)¶
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solve(one, two, core, orb, olp, **kwargs)¶
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solve_scf(one, two, core, orb, olp, **kwargs)¶
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update_auxmatrix(select, two_mo, one_mo=None)¶ Update auxiliary matrices
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update_ecore(new)¶ Update core energy
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update_four_dm(four_dm=None)¶ Update 2-RDM
Optional arguments:
- four_dm
- When provided, this 4-RDM is stored.
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update_geminal(geminal=None)¶ Update geminal matrix
Optional arguments:
- geminal
- When provided, this geminal matrix is stored.
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update_lagrange(lagrange=None, dim1=None, dim2=None)¶ Update Lagragne multipliers
Optional arguments:
- lagrange
- When provided, this set of Lagrange multipliers is stored.
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update_one_dm(one_dm=None)¶ Update 1-RDM
Optional arguments:
- one_dm
- When provided, this 1-RDM is stored.
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update_three_dm(three_dm=None)¶ Update 3-RDM
Optional arguments:
- three_dm
- When provided, this 3-RDM is stored.
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update_two_dm(two_dm=None)¶ Update 2-RDM
Optional arguments:
- two_dm
- When provided, this 2-RDM is stored.
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dimension¶ The number of unknowns (i.e. the number of geminal coefficients)
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ecore¶ The core energy
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geminal¶ The geminal coefficients
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lagrange¶ The Lagrange multipliers
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lf¶ The LinalgFactory instance
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nbasis¶ The number of basis functions
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nocc¶ The number of occupied orbitals
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npairs¶ The number of electron pairs
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nvirt¶ The number of virtual orbitals
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one_dm_ps2¶ Alpha 1-RDM
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one_dm_response¶ Alpha 1-RDM
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two_dm_ppqq¶ Alpha-beta PS2 (ppqq) 2-RDM
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two_dm_pqpq¶ Alpha-beta PS2 (pqpq) 2-RDM
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two_dm_rppqq¶ Alpha-beta (ppqq) 2-RDM
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two_dm_rpqpq¶ Alpha-beta (pqpq) 2-RDM