HartreeFockProvider

class libadcc.HartreeFockProvider(self: libadcc.HartreeFockProvider) → None

Bases: libadcc.HartreeFockSolution_i

Methods Summary

`fill_eri_ffff`(self, arg0, arg1)	Fill the passed numpy array arg1 with a part of the electron-repulsion integral tensor in the molecular orbital basis.
`fill_eri_phys_asym_ffff`(self, arg0, arg1)	Fill the passed numpy array arg1 with a part of the antisymmetrised electron-repulsion integral tensor in the molecular orbital basis.
`fill_fock_ff`(self, arg0, arg1)	Fill the passed numpy array arg1 with a part of the Fock matrix in the molecular orbital basis.
`fill_occupation_f`(self, arg0)	Fill the passed numpy array of size (2 * nf, ) with the occupation number for each SCF orbital.
`fill_orbcoeff_fb`(self, arg0)	Fill the passed numpy array of size (2 * nf, nb) with the SCF orbital coefficients, i.e. the uniform transform from the one-particle basis to the molecular orbitals.
`fill_orben_f`(self, arg0)	Fill the passed numpy array of size (2 * nf, ) with the SCF orbital energies.
`flush_cache`(self)	This function is called to signal that potential cached data could now be flushed to save memory or other resources.
`get_conv_tol`(self)	Returns the tolerance value used for SCF convergence.
`get_energy_scf`(self)	Returns the final total SCF energy (sum of electronic and nuclear terms.
`get_n_bas`(self)	Returns the number of spatial one-electron basis functions.
`get_n_orbs_alpha`(self)	Returns the number of HF spin orbitals of alpha spin.
`get_nuclear_multipole`(self, arg0)	Returns the nuclear multipole of the requested order.
`get_restricted`(self)	Return True for a restricted SCF calculation, False otherwise.
`get_spin_multiplicity`(self)	Returns the spin multiplicity of the HF ground state.
`has_eri_phys_asym_ffff`(self)	Returns whether fill_eri_phys_asym_ffff function is implemented and should be used(True) or whether antisymmetrisation should be done inside adcc starting from the fill_eri_ffff function (False)

Methods Documentation

fill_eri_ffff(self: libadcc.HartreeFockProvider, arg0: tuple, arg1: numpy.ndarray) → None: Fill the passed numpy array arg1 with a part of the electron-repulsion integral tensor in the molecular orbital basis. The indexing convention is the chemist’s notation, i.e. the index tuple (i,j,k,l) refers to the integral $(ij|kl)$ . The block to store is specified by the provided tuple of ranges arg0, which gives the range of indices to place into the buffer along each of the axis. The index counting is done in spin orbitals, so the full range in each axis is range(0, 2 * nf).

fill_eri_phys_asym_ffff(self: libadcc.HartreeFockProvider, arg0: tuple, arg1: numpy.ndarray) → None: Fill the passed numpy array arg1 with a part of the antisymmetrised electron-repulsion integral tensor in the molecular orbital basis. The indexing convention is the physicist’s notation, i.e. the index tuple (i,j,k,l) refers to the integral $\langle ij||kl \rangle$ . The block to store is specified by the provided tuple of ranges arg0, which gives the range of indices to place into the buffer along each of the axis. The index counting is done in spin orbitals, so the full range in each axis is range(0, 2 * nf).

fill_fock_ff(self: libadcc.HartreeFockProvider, arg0: tuple, arg1: numpy.ndarray) → None: Fill the passed numpy array arg1 with a part of the Fock matrix in the molecular orbital basis. The block to store is specified by the provided tuple of ranges arg0, which gives the range of indices to place into the buffer along each of the axis. The index counting is done in spin orbitals, so the full range in each axis is range(0, 2 * nf). The implementation should not assume that the alpha-beta and beta-alpha blocks are not accessed even though they are zero by spin symmetry.

fill_occupation_f(self: libadcc.HartreeFockProvider, arg0: numpy.ndarray) → None: Fill the passed numpy array of size (2 * nf, ) with the occupation number for each SCF orbital.

fill_orbcoeff_fb(self: libadcc.HartreeFockProvider, arg0: numpy.ndarray) → None: Fill the passed numpy array of size (2 * nf, nb) with the SCF orbital coefficients, i.e. the uniform transform from the one-particle basis to the molecular orbitals.

fill_orben_f(self: libadcc.HartreeFockProvider, arg0: numpy.ndarray) → None: Fill the passed numpy array of size (2 * nf, ) with the SCF orbital energies.

flush_cache(self: libadcc.HartreeFockProvider) → None: This function is called to signal that potential cached data could now be flushed to save memory or other resources. This can be used to purge e.g. intermediates for the computation of electron-repulsion integral tensor data.

get_conv_tol(self: libadcc.HartreeFockProvider) → float: Returns the tolerance value used for SCF convergence. Should be roughly equivalent to the l2 norm of the Pulay error.

get_energy_scf(self: libadcc.HartreeFockProvider) → float: Returns the final total SCF energy (sum of electronic and nuclear terms.

get_n_bas(self: libadcc.HartreeFockProvider) → int: Returns the number of spatial one-electron basis functions. This value is abbreviated by nb in the documentation.

get_n_orbs_alpha(self: libadcc.HartreeFockProvider) → int: Returns the number of HF spin orbitals of alpha spin. It is assumed the same number of beta spin orbitals are used. This value is abbreviated by nf in the documentation.

get_nuclear_multipole(self: libadcc.HartreeFockProvider, arg0: int) → numpy.ndarray[numpy.float64]: Returns the nuclear multipole of the requested order. For 0 returns the total nuclear charge as an array of size 1, for 1 returns the nuclear dipole moment as an array of size 3.

get_restricted(self: libadcc.HartreeFockProvider) → bool: Return True for a restricted SCF calculation, False otherwise.

get_spin_multiplicity(self: libadcc.HartreeFockProvider) → int: Returns the spin multiplicity of the HF ground state. A value of 0* (for unknown) should be supplied for unrestricted calculations.

has_eri_phys_asym_ffff(self: libadcc.HartreeFockProvider) → bool: Returns whether fill_eri_phys_asym_ffff function is implemented and should be used(True) or whether antisymmetrisation should be done inside adcc starting from the fill_eri_ffff function (False)