Labels

Contents

Labels#

Labels: Integrals#

All labels related to integrals and their computation.

dxtb._src.constants.labels.integrals.INTDRIVER_ANALYTICAL = 2#: Integer code for Analytical driver.

dxtb._src.constants.labels.integrals.INTDRIVER_ANALYTICAL_STRS = ('analytical', 'pytorch2', 'torch2', 'dxtb2')#: String codes for Analytical driver.

dxtb._src.constants.labels.integrals.INTDRIVER_AUTOGRAD = 1#: Integer code for Autograd driver.

dxtb._src.constants.labels.integrals.INTDRIVER_AUTOGRAD_STRS = ('autograd', 'pytorch', 'torch', 'dxtb')#: String codes for Autograd driver.

dxtb._src.constants.labels.integrals.INTDRIVER_LEGACY = 3#: Integer code for Legacy driver.

dxtb._src.constants.labels.integrals.INTDRIVER_LEGACY_STRS = ('legacy', 'old', 'loop')#: String codes for Legacy driver.

dxtb._src.constants.labels.integrals.INTDRIVER_LIBCINT = 0#: Integer code for LIBCINT driver.

dxtb._src.constants.labels.integrals.INTDRIVER_LIBCINT_STRS = ('libcint', 'c')#: String codes for LIBCINT driver.

dxtb._src.constants.labels.integrals.INTDRIVER_MAP = ['libcint', 'Autograd', 'Analytical', 'Legacy (loops)']#: String map (for printing) of integral drivers.

dxtb._src.constants.labels.integrals.INTLEVEL_DIPOLE = 3#: Dipole integrals.

dxtb._src.constants.labels.integrals.INTLEVEL_HCORE = 2#: Core Hamiltonian integrals.

dxtb._src.constants.labels.integrals.INTLEVEL_MAX = 4#: Maximum integral level.

dxtb._src.constants.labels.integrals.INTLEVEL_NONE = 0#: No integrals.

dxtb._src.constants.labels.integrals.INTLEVEL_OVERLAP = 1#: Overlap integrals.

dxtb._src.constants.labels.integrals.INTLEVEL_QUADRUPOLE = 4#: Quadrupole integrals.

Labels: Methods#

dxtb._src.constants.labels.method.GFN0_XTB = 0#: Integer code for GFN0-xTB.

dxtb._src.constants.labels.method.GFN0_XTB_STRS = ('gfn0', 'gfn0-xtb', 'gfn0_xtb', 'gfn0xtb')#: String codes for GFN0-xTB.

dxtb._src.constants.labels.method.GFN1_XTB = 1#: Integer code for GFN1-xTB.

dxtb._src.constants.labels.method.GFN1_XTB_STRS = ('gfn1', 'gfn1-xtb', 'gfn1_xtb', 'gfn1xtb')#: String codes for GFN1-xTB.

dxtb._src.constants.labels.method.GFN2_XTB = 2#: Integer code for GFN2-xTB.

dxtb._src.constants.labels.method.GFN2_XTB_STRS = ('gfn2', 'gfn2-xtb', 'gfn2_xtb', 'gfn2xtb')#: String codes for GFN2-xTB.

dxtb._src.constants.labels.method.GFN_XTB_MAP = ['GFN0-xTB', 'GFN1-xTB', 'GFN2-xTB']#: Map of GFN-xTB methods.

Labels: SCF#

Labels for SCF-related options.

dxtb._src.constants.labels.scf.FERMI_PARTITION_ATOMIC = 1#: Integer code for atomic Fermi partition.

dxtb._src.constants.labels.scf.FERMI_PARTITION_ATOMIC_STRS = ('atom', 'atomic')#: String codes for atomic Fermi partition.

dxtb._src.constants.labels.scf.FERMI_PARTITION_EQUAL = 0#: Integer code for equal Fermi partition.

dxtb._src.constants.labels.scf.FERMI_PARTITION_EQUAL_STRS = ('equal', 'same')#: String codes for equal Fermi partition.

dxtb._src.constants.labels.scf.FERMI_PARTITION_MAP = ['equal', 'atom']#: String map (for printing) of Fermi partitioning methods.

dxtb._src.constants.labels.scf.GUESS_EEQ = 0#: Integer code for EEQ guess.

dxtb._src.constants.labels.scf.GUESS_EEQ_STRS = ('eeq', 'equilibration')#: String codes for EEQ guess.

dxtb._src.constants.labels.scf.GUESS_MAP = ['EEQ', 'SAD']#: String map (for printing) of SCF guess methods.

dxtb._src.constants.labels.scf.GUESS_SAD = 1#: Integer code for SAD (superposition of atomic density; zero) guess.

dxtb._src.constants.labels.scf.GUESS_SAD_STRS = ('sad', 'zero')#: String codes for SAD (superposition of atomic density; zero) guess.

dxtb._src.constants.labels.scf.MIXER_ANDERSON = 1#: Integer code for Anderson mixing.

dxtb._src.constants.labels.scf.MIXER_ANDERSON_STRS = ('anderson', 'a')#: String codes for Anderson mixing.

dxtb._src.constants.labels.scf.MIXER_BROYDEN = 2#: Integer code for Broyden mixing.

dxtb._src.constants.labels.scf.MIXER_BROYDEN_STRS = ('broyden', 'b')#: String codes for Broyden mixing.

dxtb._src.constants.labels.scf.MIXER_LINEAR = 0#: Integer code for linear/simple mixing.

dxtb._src.constants.labels.scf.MIXER_LINEAR_STRS = ('linear', 'l', 'simple', 's')#: String codes for linear/simple mixing.

dxtb._src.constants.labels.scf.MIXER_MAP = ['Linear', 'Anderson', 'Broyden']#: String map (for printing) of mixing methods.

dxtb._src.constants.labels.scf.SCF_MODE_EXPERIMENTAL = 3#: Integer code for SCF with single-shot gradient.

dxtb._src.constants.labels.scf.SCF_MODE_EXPERIMENTAL_STRS = ('experimental', 'perfect', 'single-shot', 'single_shot')#: String codes for SCF with single-shot gradient.

dxtb._src.constants.labels.scf.SCF_MODE_FULL = 0#: Integer code for SCF with full tracking (unrolling) for Autograd.

dxtb._src.constants.labels.scf.SCF_MODE_FULL_STRS = ('full', 'full_tracking', 'unrolling')#: String codes for SCF with full tracking (unrolling) for Autograd.

dxtb._src.constants.labels.scf.SCF_MODE_IMPLICIT = 1#: Integer code for SCF using implicit function theorem for differentiation.

dxtb._src.constants.labels.scf.SCF_MODE_IMPLICIT_NON_PURE = 2#: Integer code for non-pure version of implicitly differentiated SCF.

dxtb._src.constants.labels.scf.SCF_MODE_IMPLICIT_NON_PURE_STRS = ('implicit_old', 'implicit_nonpure', 'nonpure', 'non-pure', 'old')#: String codes for non-pure version of implicitly differentiated SCF.

dxtb._src.constants.labels.scf.SCF_MODE_IMPLICIT_STRS = ('default', 'implicit')#: String codes for SCF using implicit function theorem for differentiation.

dxtb._src.constants.labels.scf.SCF_MODE_MAP = ['Full Tracking (unrolling)', 'implicit', 'implicit (non-pure/old)', 'experimental']#: String map (for printing) of SCF modes.

dxtb._src.constants.labels.scf.SCP_MODE_CHARGE = 1#: Integer code for SCF convergence targets.

dxtb._src.constants.labels.scf.SCP_MODE_CHARGE_STRS = ('charge', 'charges')#: String codes for SCF convergence targets.

dxtb._src.constants.labels.scf.SCP_MODE_FOCK = 0#: Integer code for SCF convergence targets.

dxtb._src.constants.labels.scf.SCP_MODE_FOCK_STRS = ('fock', 'fockian')#: String codes for SCF convergence targets.

dxtb._src.constants.labels.scf.SCP_MODE_MAP = ['Fock matrix', 'charges', 'potential']#: String map (for printing) of SCF convergence targets.

dxtb._src.constants.labels.scf.SCP_MODE_POTENTIAL = 2#: Integer code for SCF convergence targets.

dxtb._src.constants.labels.scf.SCP_MODE_POTENTIAL_STRS = ('potential', 'pot')#: String codes for SCF convergence targets.