import veloxchem as vlx
The VeloxChem program adopts a layered Python/C++ language structure.
{image}
:alt: veloxchem-structure
:class: bg-primary mb-1
:width: 600px
:align: center
You can use the standard functions to get a more detailed view of the Python layer. The help
function will give you a package description, stating the copyright agreement.
help(vlx)
Help on package veloxchem: NAME veloxchem DESCRIPTION # VELOXCHEM 1.0-RC2 # ---------------------------------------------------- # An Electronic Structure Code # # Copyright © 2018-2021 by VeloxChem developers. All rights reserved. # Contact: https://veloxchem.org/contact # # SPDX-License-Identifier: LGPL-3.0-or-later # # This file is part of VeloxChem. # # VeloxChem is free software: you can redistribute it and/or modify it under # the terms of the GNU Lesser General Public License as published by the Free # Software Foundation, either version 3 of the License, or (at your option) # any later version. # # VeloxChem is distributed in the hope that it will be useful, but WITHOUT # ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or # FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public # License for more details. # # You should have received a copy of the GNU Lesser General Public License # along with VeloxChem. If not, see <https://www.gnu.org/licenses/>. PACKAGE CONTENTS __main__ aodensitymatrix aofockmatrix batchsize blockdavidson c2diis c6solver checkpoint cli cppsolver cubicgrid denguess deprecations distributedarray environ errorhandler excitondriver gradientdriver inputparser linearsolver loprop lreigensolver lrsolver main mointsdriver molecularbasis molecularorbitals molecule mp2driver mpitask optimizationdriver optimizationengine outputstream polembed profiler pulsedrsp qqscheme rspabsorption rspc6 rspcdspec rspcustomproperty rspdriver rsplinabscross rsppolarizability rspproperty rsptpa scfdriver scffirstorderprop scfgradientdriver scfrestdriver scfunrestdriver signalhandler slurminfo subcommunicators tdaexcidriver tpadriver tpafulldriver tpareddriver veloxchemlib visualizationdriver xtbdriver xtbgradientdriver FUNCTIONS ao_matrix_to_dalton(...) method of builtins.PyCapsule instance ao_matrix_to_dalton(arg0: CDenseMatrix, arg1: veloxchem.veloxchemlib.MolecularBasis, arg2: veloxchem.veloxchemlib.Molecule) -> CDenseMatrix ao_matrix_to_veloxchem(...) method of builtins.PyCapsule instance ao_matrix_to_veloxchem(arg0: CDenseMatrix, arg1: veloxchem.veloxchemlib.MolecularBasis, arg2: veloxchem.veloxchemlib.Molecule) -> CDenseMatrix bohr_in_angstroms(...) method of builtins.PyCapsule instance bohr_in_angstroms() -> float hartree_in_ev(...) method of builtins.PyCapsule instance hartree_in_ev() -> float hartree_in_kcalpermol(...) method of builtins.PyCapsule instance hartree_in_kcalpermol() -> float mathconst_pi(...) method of builtins.PyCapsule instance mathconst_pi() -> float mpi_initialized(...) method of builtins.PyCapsule instance mpi_initialized() -> bool mpi_master(...) method of builtins.PyCapsule instance mpi_master() -> int DATA __deployed__ = {'author': 'Roberto Di Remigio', 'commit': 'ffa16d355ed... VERSION 1.0rc2 FILE /opt/miniconda3/envs/vlxr02/lib/python3.9/site-packages/veloxchem/__init__.py
The functionality of VeloxChem is built into the classes it implements. An overview of the available classes is provided with the dir
function.
dir(vlx)
['AODensityMatrix', 'AOFockMatrix', 'Absorption', 'AtomBasis', 'BasisFunction', 'BlockDavidsonSolver', 'C6', 'C6Solver', 'CircularDichroismSpectrum', 'ComplexResponse', 'CubicGrid', 'CustomProperty', 'DenseMatrix', 'DispersionModel', 'ElectricDipoleIntegralsDriver', 'ElectronRepulsionIntegralsDriver', 'ExcitationVector', 'ExcitonModelDriver', 'InputParser', 'KineticEnergyIntegralsDriver', 'LinearAbsorptionCrossSection', 'LinearResponseEigenSolver', 'LinearResponseSolver', 'LoPropDriver', 'MOIntegralsDriver', 'MOIntsBatch', 'MolecularBasis', 'MolecularOrbitals', 'Molecule', 'Mp2Driver', 'MpiTask', 'NuclearPotentialIntegralsDriver', 'OptimizationDriver', 'OutputStream', 'OverlapIntegralsDriver', 'Polarizability', 'ResponseDriver', 'ResponseProperty', 'SADGuessDriver', 'ScfFirstOrderProperties', 'ScfGradientDriver', 'ScfRestrictedDriver', 'ScfUnrestrictedDriver', 'SubCommunicators', 'TDAExciDriver', 'TwoIndexes', 'VisualizationDriver', 'XTBDriver', 'XTBGradientDriver', '__builtins__', '__cached__', '__deployed__', '__doc__', '__file__', '__loader__', '__name__', '__package__', '__path__', '__spec__', '__version__', 'ao_matrix_to_dalton', 'ao_matrix_to_veloxchem', 'aodensitymatrix', 'aofockmatrix', 'assert_msg_critical', 'batchsize', 'blockdavidson', 'bohr_in_angstroms', 'c2diis', 'c6solver', 'checkpoint', 'cppsolver', 'cubicgrid', 'denguess', 'denmat', 'deprecations', 'distributedarray', 'environ', 'ericut', 'errorhandler', 'excitondriver', 'fockmat', 'get_basis_path', 'get_qq_scheme', 'get_qq_type', 'gradientdriver', 'hartree_in_ev', 'hartree_in_kcalpermol', 'inputparser', 'linearsolver', 'loprop', 'lreigensolver', 'lrsolver', 'mathconst_pi', 'moints', 'mointsdriver', 'molecularbasis', 'molecularorbitals', 'molecule', 'molorb', 'mp2driver', 'mpi_initialized', 'mpi_master', 'mpitask', 'optimizationdriver', 'optimizationengine', 'outputstream', 'profiler', 'qqscheme', 'rspabsorption', 'rspc6', 'rspcdspec', 'rspcustomproperty', 'rspdriver', 'rsplinabscross', 'rsppolarizability', 'rspproperty', 'scfdriver', 'scffirstorderprop', 'scfgradientdriver', 'scfrestdriver', 'scfunrestdriver', 'set_omp_num_threads', 'set_vlxbasispath', 'signalhandler', 'subcommunicators', 'szblock', 'tdaexcidriver', 'tpadriver', 'tpafulldriver', 'tpareddriver', 'veloxchemlib', 'visualizationdriver', 'xtbdriver', 'xtbgradientdriver']
Information about a specific class is available from the docstring.
print(vlx.ScfUnrestrictedDriver.__doc__)
Implements spin unrestricted open shell SCF method with C2-DIIS and two-level C2-DIIS convergence accelerators. :param comm: The MPI communicator. :param ostream: The output stream.
The actual calculations are performed by the methods in the classes. To list the properties and methods of a class, the dir
function can be used as follows.
dir(vlx.ScfRestrictedDriver)
['__class__', '__delattr__', '__dict__', '__dir__', '__doc__', '__eq__', '__format__', '__ge__', '__getattribute__', '__gt__', '__hash__', '__init__', '__init_subclass__', '__le__', '__lt__', '__module__', '__ne__', '__new__', '__reduce__', '__reduce_ex__', '__repr__', '__setattr__', '__sizeof__', '__str__', '__subclasshook__', '__weakref__', 'add_iter_data', 'check_convergence', 'comp_2e_fock', 'comp_2e_fock_single_comm', 'comp_2e_fock_split_comm', 'comp_density_change', 'comp_diis', 'comp_energy', 'comp_full_fock', 'comp_gradient', 'comp_guess_density', 'comp_npot_mat_split_comm', 'comp_one_ints', 'compute', 'compute_s2', 'delete_mos', 'gen_molecular_orbitals', 'gen_new_density', 'get_acc_type', 'get_dyn_threshold', 'get_effective_fock', 'get_guess_type', 'get_qq_dyn', 'get_scaled_fock', 'get_scf_energy', 'get_scf_range', 'get_scf_type', 'graceful_exit', 'need_graceful_exit', 'print_energy_components', 'print_ground_state', 'print_header', 'print_iter_data', 'print_scf_energy', 'print_scf_finish', 'print_scf_title', 'set_skip_iter_flag', 'store_diis_data', 'update_fock_type', 'update_mol_orbs_phase', 'update_settings', 'write_checkpoint']