- sc_AtomInfo
-
The AtomInfo class provides information about atoms.
- sc_auto_vec
-
The auto_vec class functions much like auto_ptr, except it contains references to arrays.
- sc_base64_decode
-
Decode a base64 stream
- sc_base64_encode
-
Encode a stream to base64
- sc_BatchElectronDensity
-
This a more highly optimized than ElectronDensity since everything is precomputed.
- sc_BcastState
-
This creates and forwards/retrieves data from either a BcastStateRecv or a BcastStateSend depending on the value of the argument to constructor.
- sc_BcastStateInBin
-
BcastStateBin reads a file in written by StateInBin on node 0 and broadcasts it to all nodes so state can be simultaneously restored on all nodes.
- sc_BcastStateRecv
-
BcastStateRecv does the receive part of a broadcast of an object to all nodes.
- sc_BcastStateSend
-
BcastStateSend does the send part of a broadcast of an object to all nodes.
- sc_Becke88XFunctional
-
Implements Becke's 1988 exchange functional.
- sc_BeckeIntegrationWeight
-
Implements Becke's integration weight scheme.
- sc_BendSimpleCo
-
The BendSimpleCo class describes an bend internal coordinate of a molecule.
- sc_BFGSUpdate
-
The DFPUpdate class is used to specify a Broyden, Fletcher, Goldfarb, and Shanno hessian update scheme.
- sc_canonical_aaaa
-
If the shell loop structure has 8 fold symmetry, then this should be used as the template argument to GPetite4.
- sc_canonical_aabb
-
If the shell loop structure has 2 fold symmetry between the first two indices and a 2 fold symmetry between the last two indices, then this should be used as the template argument to GPetite4.
- sc_canonical_aabc
-
If the shell loop structure has 2 fold symmetry between the first two indices, then this should be used as the template argument to GPetite4.
- sc_canonical_abcd
-
If the shell loop structure has no symmetry, then this should be used as the template argument to GPetite4.
- sc_card_ctl
-
Send a control command to a card
- sc_card_t
-
OpenSC card structure
- sc_card_valid
-
Check if a card is valid
- sc_CartesianIter
-
CartesianIter gives the ordering of the Cartesian functions within a shell for the particular integrals specialization.
- sc_CartMolecularCoor
-
The CartMolecularCoor class implements Cartesian coordinates in a way suitable for use in geometry optimizations.
- sc_CCAEnv
-
The CCAEnv class handles embedded CCA frameworks.
- sc_CharacterTable
-
The CharacterTable class provides a workable character table for all of the non-cubic point groups.
- sc_check_sw
-
Check return status from a card transaction
- sc_ClassDesc
-
This class is used to contain information about classes.
- sc_CLHF
-
CLHF is a Hartree-Fock specialization of CLSCF.
- sc_CLKS
-
This provides a Kohn-Sham implementation for closed-shell systems.
- sc_CLSCF
-
The CLSCF class is a base for classes implementing a self-consistent procedure for closed-shell molecules.
- sc_Compute
-
The Compute class provides a means of keeping results up to date.
- sc_connect_card
-
Connect to smart card in reader
- sc_ConnollyShape
-
DiscreteConnollyShape and ConnollyShape should produce the same result.
- sc_Convergence
-
The Convergence class is used by the optimizer to determine when an optimization is converged.
- sc_copy_asn1_entry
-
Copy an ASN.1 entry
- sc_CorrelationTable
-
The CorrelationTable class provides a correlation table between two point groups.
- sc_create_file
-
Create a file object
- sc_Debugger
-
The Debugger class describes what should be done when a catastrophic error causes unexpected program termination.
- sc_delete_file
-
Delete a file
- sc_delete_record
-
Delete a record from a file
- sc_DenFunctional
-
An abstract base class for density functionals.
- sc_DenIntegrator
-
An abstract base class for integrating the electron density.
- sc_DerivCenters
-
DerivCenters keeps track the centers that derivatives are taken with respect to.
- sc_der_clear
-
Clear DER structure
- sc_der_copy
-
Copy a DER structure
- sc_DescribedClass
-
Classes which need runtime information about themselves and their relationship to other classes can virtually inherit from DescribedClass.
- sc_detect_card_presence
-
Detect presence of smart card in a reader
- sc_DFPUpdate
-
The DFPUpdate class is used to specify a Davidson, Fletcher, and Powell hessian update scheme.
- sc_DiagSCMatrix
-
The SymmSCMatrix class is the abstract base class for diagonal double valued matrices.
- sc_DIIS
-
The DIIS class provides DIIS extrapolation.
- sc_disconnect_card
-
Disconnect from a smart card