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SocketNWChemPot Member List

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

accept_connection()SocketNWChemPotprivate
BOHR_IN_ANGSTROMSocketNWChemPotprivatestatic
cauchyStress() const overrideSocketNWChemPotinlinevirtual
clonePotential() consteonc::Potentialinlinevirtual
computesStress() const noexcept overrideSocketNWChemPotinlinevirtual
conn_fdSocketNWChemPotprivate
drop_connection()SocketNWChemPotprivate
finiteCutoff() const noexcepteonc::Potentialinlinevirtual
force(long N, const double *R, const int *atomicNrs, double *F, double *U, double *variance, const double *box) overrideSocketNWChemPotvirtual
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
forceOnce(long N, const double *R, const int *atomicNrs, double *F, double *U, double *variance, const double *box)SocketNWChemPotprivate
get_ef(const AtomMatrix &pos, const VectorXi &atmnrs, const Matrix3d &box)eonc::Potential
getType() consteonc::Potentialinline
HARTREE_IN_EVSocketNWChemPotprivatestatic
haveStress_SocketNWChemPotprivate
is_connectedSocketNWChemPotprivate
isSharedInstanceThreadSafe() const noexcepteonc::Potentialinlinevirtual
isSurrogate() const noexcepteonc::Potentialinlinevirtual
isThreadSafe() const noexcept overrideSocketNWChemPotinlinevirtual
layoutFlags() const noexcepteonc::Potentialinlinevirtual
listen_fdSocketNWChemPotprivate
m_created_ateonc::Potentialprivate
m_registry_ideonc::Potentialprivate
make_template_inputSocketNWChemPotprivate
mem_in_gbSocketNWChemPotprivate
MSG_LENSocketNWChemPotprivatestatic
needsPerImageInstance() const noexcept overrideSocketNWChemPotinlinevirtual
nwchem_settingsSocketNWChemPotprivate
portSocketNWChemPotprivate
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
recv_exact(void *buffer, size_t n_bytes)SocketNWChemPotprivate
recv_header(char *buffer)SocketNWChemPotprivate
registry_eonc::Potentialprivate
requiresIsolatedMoleculeLayout() const noexcept overrideSocketNWChemPotinlinevirtual
send_exact(const void *buffer, size_t n_bytes)SocketNWChemPotprivate
send_header(const char *msg)SocketNWChemPotprivate
server_addressSocketNWChemPotprivate
setFixedMask(long nAtoms, const double *isFixed)eonc::Potentialinlinevirtual
setup_server()SocketNWChemPotprivate
SocketNWChemPot(const eonc::Parameters &p)SocketNWChemPotexplicit
stress_SocketNWChemPotprivate
supportsBatchEvaluation() const noexcepteonc::Potentialinlinevirtual
unix_socket_basenameSocketNWChemPotprivate
unix_socket_modeSocketNWChemPotprivate
write_nwchem_template(const std::string &filename, long N, const std::vector< std::string > &atom_symbols)SocketNWChemPot
~Potential()eonc::Potentialinlinevirtual
~SocketNWChemPot() overrideSocketNWChemPot