pydft_qmmm.interfaces.qmmm_pme_psi4 package

Submodules

pydft_qmmm.interfaces.qmmm_pme_psi4.psi4_interface module

The QM/MM/PME-hacked Psi4 software interface.

class pydft_qmmm.interfaces.qmmm_pme_psi4.psi4_interface.PMEPsi4Interface(settings, options, functional, context)[source]

Bases: Psi4Interface

A software interface wrapping Psi4 functionality.

Parameters:

  • settings (QMSettings) – The settings used to build the Psi4 interface.

  • options (PMEPsi4Options) – The Psi4 global options derived from the settings.

  • functional (str) – The name of the functional to use for exchange-correlation calculations.

  • context (Psi4Context) – An object which holds system information to feed into Psi4.

compute_forces()[source]

Compute the forces on the system using Psi4.

Returns:

The forces (\(\mathrm{kJ\;mol^{-1}\;\mathring{A}^{-1}}\)) acting on atoms in the system.

Return type:

ndarray[Any, dtype[float64]]

compute_quadrature()[source]

Build a reference quadrature.

Returns:

A reference quadrature constructed from the Psi4 Geometry object.

Return type:

ndarray[Any, dtype[float64]]

update_nuc_extd_grad(nuc_extd_grad)[source]

Update the gradient of the external potential at the nuclei.

Parameters:

  • nuc_ext_pot – A gradient of the potential (\(\mathrm{a.u.}\;e^{-1}\;\mathrm{Bohr^{-1}}\)) evaluated at the nuclear coordinates.

  • nuc_extd_grad (ndarray[Any, dtype[float64]])

Return type:

None

update_nuc_extd_pot(nuc_extd_pot)[source]

Update the external potential at the nuclear coordinates.

Parameters:

  • nuc_ext_pot – A potential (\(\mathrm{a.u.}\;e^{-1}\)) evaluated at the nuclear coordinates.

  • nuc_extd_pot (ndarray[Any, dtype[float64]])

Return type:

None

update_quad_extd_pot(quad_extd_pot)[source]

Update the external potential at the quadrature grid points.

Parameters:

  • quad_ext_pot – A potential (\(\mathrm{a.u.}\;e^{-1}\)) evaluated at the quadrature grid points.

  • quad_extd_pot (ndarray[Any, dtype[float64]])

Return type:

None

pydft_qmmm.interfaces.qmmm_pme_psi4.psi4_utils module

Functionality for building the QM/MM/PME-hacked Psi4 interface.

class pydft_qmmm.interfaces.qmmm_pme_psi4.psi4_utils.PMEPsi4Options(basis, dft_spherical_points, dft_radial_points, scf_type, scf__reference, scf__guess, pme='true')[source]

Bases: Psi4Options

An immutable wrapper class for storing Psi4 global options.

Parameters:

  • pme (str) – Whether or not to perform a Psi4 calculation with the interpolated PME potential.

  • basis (str)

  • dft_spherical_points (int)

  • dft_radial_points (int)

  • scf_type (str)

  • scf__reference (str)

  • scf__guess (str)

pme: str = 'true'
pydft_qmmm.interfaces.qmmm_pme_psi4.psi4_utils.pme_psi4_interface_factory(settings)[source]

Build the interface to Psi4 given the settings.

Parameters:

settings (QMSettings) – The settings used to build the Psi4 interface.

Returns:

The QM/MM/PME-hacked Psi4 interface.

Return type:

PMEPsi4Interface

Module contents

A sub-package for interfacing with the QM/MM/PME-hacked Psi4.