oqp.library.libgeometric

geomeTRIC optimizer interface for OpenQP.

Attributes

BOHR_TO_ANGSTROM
ANGSTROM_TO_BOHR

Classes

GeometricEngine
GeometricOpt
GeometricMECIOpt
GeometricMECPOpt
GeometricTSOpt
GeometricIRCOpt
GeometricNEBOpt

Module Contents

BOHR_TO_ANGSTROM = 0.52917721092

ANGSTROM_TO_BOHR = 1.8897261245650618

class GeometricEngine(optimizer, molecule)

geomeTRIC custom engine that delegates energy/gradient calls to OpenQP.

optimizer

M

stored_calcs

calc(coords, dirname, read_data=False, copydir=None)

clearCalcs()

detect_dft()

save_guess_files(dirname)

No-op hook used by geomeTRIC engines that persist SCF guesses.

load_guess_files(dirname)

No-op hook used by geomeTRIC engines that restore SCF guesses.

number_output(dirname, calc_number)

No-op hook used by geomeTRIC NEB engines that version per-image outputs.

calc_new(coords, dirname)

class GeometricOpt(mol)

Bases: _GeometricRunner, oqp.library.libscipy.StateSpecificOpt

State-specific geometry optimization driven by geomeTRIC.

class GeometricMECIOpt(mol)

Bases: _GeometricRunner, oqp.library.libscipy.MECIOpt

MECI penalty/UBP objective minimized by geomeTRIC.

class GeometricMECPOpt(mol)

Bases: _GeometricRunner, oqp.library.libscipy.MECPOpt

MECP objective minimized by geomeTRIC.

class GeometricTSOpt(mol)

Bases: _GeometricRunner, oqp.library.libscipy.StateSpecificOpt

Transition-state optimization driven by geomeTRIC.

class GeometricIRCOpt(mol)

Bases: _GeometricRunner, oqp.library.libscipy.StateSpecificOpt

Intrinsic reaction coordinate calculation driven by geomeTRIC.

irc_direction

class GeometricNEBOpt(mol)

Bases: oqp.library.libscipy.StateSpecificOpt

State-specific geomeTRIC NEB path calculation.

mol

neb_config

geometric_config

nimage

coordsys

trust

tmax

prefix

plan_image_directories()

Return isolated per-image working directories for a NEB path.

optimize()