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AMS Member List

This is the complete list of members for AMS, including all inherited members.

AMS(const eonc::Parameters &p)AMS
amsevalsAMSprivate
basisAMSprivate
can_restartAMSprivate
cauchyStress() consteonc::Potentialinlinevirtual
cjobAMSprivate
cleanMemory(void)AMS
clonePotential() consteonc::Potentialinlinevirtual
computesStress() const noexcepteonc::Potentialinlinevirtual
copyForces(long N, const std::vector< double > &frc, double *F)AMSprivate
energyConversionAMSprivate
engineAMSprivate
engine_lowerAMSprivate
engine_setupAMSprivate
extract_cartesian_rkf(std::string key)AMSprivate
extract_rkf(long N, std::string key)AMSprivate
extract_scalar_rkf(std::string key)AMSprivate
finishRunScript(std::ofstream &out)AMSprivate
finiteCutoff() const noexcepteonc::Potentialinlinevirtual
first_runAMSprivate
force(long N, const double *R, const int *atomicNrs, double *F, double *U, double *variance, const double *box)AMSvirtual
eonc::Potential::force(std::span< const double > positions, std::span< const int > atomicNrs, std::span< double > forces, double *energy, double *variance, std::span< const double > box)eonc::Potentialinline
force_serial_eonc::Potentialprivate
forceBatch(long nSystems, long nAtoms, const double *const *positions, const int *const *atomicNrs, double *const *forces, double *energies, double *variances, const double *const *boxes)eonc::Potentialinlinevirtual
forceBatchOwned(long nSystems, long nAtoms, const double *const *positions, const int *const *atomicNrs, double *const *forces, double *energies, double *variances, const double *const *boxes, const long *owners)eonc::Potentialinlinevirtual
forceCallCountereonc::Potential
forceConversionAMSprivate
forcefieldAMSprivate
generate_run(const eonc::Parameters &p)AMSprivate
get_ef(const AtomMatrix &pos, const VectorXi &atmnrs, const Matrix3d &box)eonc::Potential
getType() consteonc::Potentialinline
initialize()AMSinline
isSharedInstanceThreadSafe() const noexcepteonc::Potentialinlinevirtual
isSurrogate() const noexcepteonc::Potentialinlinevirtual
isThreadSafe() const noexcepteonc::Potentialinlinevirtual
layoutFlags() const noexcepteonc::Potentialinlinevirtual
lengthConversionAMSprivate
m_created_ateonc::Potentialprivate
m_registry_ideonc::Potentialprivate
modelAMSprivate
nativenvAMSprivate
needsPerImageInstance() const noexcepteonc::Potentialinlinevirtual
passToSystem(long N, const double *R, const int *atomicNrs, const double *box)AMSprivate
pjobAMSprivate
Potential(PotType a_ptype)eonc::Potentialexplicit
Potential(PotType a_ptype, IPotRegistry &registry)eonc::Potentialinline
Potential(PotType a_ptype, const Parameters &p)eonc::Potential
Potential(const Parameters &a_params)eonc::Potentialexplicit
PotLayout enum nameeonc::Potential
ptypeeonc::Potentialprotected
recieveFromSystem(long N, double *F, double *U)AMSprivate
registry_eonc::Potentialprivate
requiresIsolatedMoleculeLayout() const noexcepteonc::Potentialinlinevirtual
resourcesAMSprivate
restartFromAMSprivate
runAMS()AMSprivate
setFixedMask(long nAtoms, const double *isFixed)eonc::Potentialinlinevirtual
smallSys(long N, const double *R, const int *atomicNrs, const double *box)AMSprivate
supportsBatchEvaluation() const noexcepteonc::Potentialinlinevirtual
switchjob()AMSprivate
updateCoord(long N, const double *R)AMSprivate
write_restart()AMSprivate
xcAMSprivate
~AMS()AMS
~Potential()eonc::Potentialinlinevirtual