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Long-timescale dynamics: aKMC, NEB, parallel replica
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MinModeSaddleSearch Member List
This is the complete list of members for
MinModeSaddleSearch
, including all inherited members.
clearClimbFrames
()
MinModeSaddleSearch
inline
climb_frames_
MinModeSaddleSearch
private
climbFrames
() const
MinModeSaddleSearch
inline
describeStatus
(int status) const override
MinModeSaddleSearch
inline
virtual
finalizeClimbStatus
(int climbStatus, bool objectiveConverged) noexcept
MinModeSaddleSearch
inline
static
forcecalls
MinModeSaddleSearch
getEigenvalue
()
MinModeSaddleSearch
virtual
getEigenvector
()
MinModeSaddleSearch
virtual
getForceCalls
() const override
MinModeSaddleSearch
inline
virtual
getIterationCount
() const override
MinModeSaddleSearch
inline
virtual
getStatus
() const override
MinModeSaddleSearch
inline
virtual
initialTangent_
MinModeSaddleSearch
private
iteration
MinModeSaddleSearch
log
MinModeSaddleSearch
private
matter
MinModeSaddleSearch
private
minModeMethod
MinModeSaddleSearch
private
MinModeSaddleSearch
(std::shared_ptr< Matter > matterPassed, AtomMatrix modePassed, double reactantEnergyPassed, const Parameters ¶metersPassed, std::shared_ptr< Potential > potPassed)
MinModeSaddleSearch
MinModeSaddleSearch
(const MinModeSaddleSearch &)=delete
MinModeSaddleSearch
MinModeSaddleSearch
(MinModeSaddleSearch &&) noexcept=default
MinModeSaddleSearch
mode
MinModeSaddleSearch
private
operator=
(const MinModeSaddleSearch &)=delete
MinModeSaddleSearch
operator=
(MinModeSaddleSearch &&) noexcept=default
MinModeSaddleSearch
params
eonc::SaddleSearchMethod
protected
pot
eonc::SaddleSearchMethod
protected
reactantEnergy
MinModeSaddleSearch
private
retain_climb_frames_
MinModeSaddleSearch
private
run
() override
MinModeSaddleSearch
virtual
run
(long max_iterations_override)
MinModeSaddleSearch
runRetainFrames
(long max_iterations_override=-1)
MinModeSaddleSearch
SaddleSearchMethod
(std::shared_ptr< Potential > potPassed, const Parameters ¶msPassed)
eonc::SaddleSearchMethod
inline
Status
enum name
MinModeSaddleSearch
status
MinModeSaddleSearch
STATUS_BAD_HIGH_BARRIER
enum value
MinModeSaddleSearch
STATUS_BAD_HIGH_ENERGY
enum value
MinModeSaddleSearch
STATUS_BAD_MAX_CONCAVE_ITERATIONS
enum value
MinModeSaddleSearch
STATUS_BAD_MAX_ITERATIONS
enum value
MinModeSaddleSearch
STATUS_BAD_MD_TRAJECTORY_TOO_SHORT
enum value
MinModeSaddleSearch
STATUS_BAD_MINIMA
enum value
MinModeSaddleSearch
STATUS_BAD_NO_BARRIER
enum value
MinModeSaddleSearch
STATUS_BAD_NO_CONVEX
enum value
MinModeSaddleSearch
STATUS_BAD_NO_NEGATIVE_MODE_AT_SADDLE
enum value
MinModeSaddleSearch
STATUS_BAD_NOT_CONNECTED
enum value
MinModeSaddleSearch
STATUS_BAD_PREFACTOR
enum value
MinModeSaddleSearch
STATUS_DIMER_LOST_MODE
enum value
MinModeSaddleSearch
STATUS_DIMER_RESTORED_BEST
enum value
MinModeSaddleSearch
STATUS_FAILED_PREFACTOR
enum value
MinModeSaddleSearch
STATUS_GOOD
enum value
MinModeSaddleSearch
STATUS_INIT
enum value
MinModeSaddleSearch
STATUS_NEGATIVE_BARRIER
enum value
MinModeSaddleSearch
STATUS_NONLOCAL_ABORT
enum value
MinModeSaddleSearch
STATUS_NONNEGATIVE_ABORT
enum value
MinModeSaddleSearch
STATUS_OPTIMIZER_ERROR
enum value
MinModeSaddleSearch
STATUS_POTENTIAL_FAILED
enum value
MinModeSaddleSearch
STATUS_ZEROMODE_ABORT
enum value
MinModeSaddleSearch
statusMessage
(int status)
MinModeSaddleSearch
inline
static
takeClimbFrames
()
MinModeSaddleSearch
inline
~MinModeSaddleSearch
()=default
MinModeSaddleSearch
~SaddleSearchMethod
()
eonc::SaddleSearchMethod
inline
virtual
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