ergo
scf Directory Reference

Files

 diis_general.cc
 General DIISManager class that can be used as a base class in implementations of direct inversion in the iterative subspace (DIIS) for restricted and unrestricted cases.
 
 diis_general.h
 General DIISManager class that can be used as a base class in implementations of direct inversion in the iterative subspace (DIIS) for restricted and unrestricted cases.
 
 diis_restricted.cc
 DIISManagerRestricted class implementing direct inversion in the iterative subspace (DIIS) for restricted SCF calculations.
 
 diis_restricted.h
 DIISManagerRestricted class implementing direct inversion in the iterative subspace (DIIS) for restricted SCF calculations.
 
 diis_unrestricted.cc
 DIISManagerUnrestricted class implementing direct inversion in the iterative subspace (DIIS) for unrestricted SCF calculations.
 
 diis_unrestricted.h
 DIISManagerUnrestricted class implementing direct inversion in the iterative subspace (DIIS) for unrestricted SCF calculations.
 
 scf.cc
 Code for classes containing various options related to self-consistent field (SCF) calculations.
 
 scf.h
 Code for classes containing various options related to self-consistent field (SCF) calculations.
 
 SCF_general.cc
 Class for self-consistent field (SCF) procedure; base class that can be used for both restricted and unrestricted cases.
 
 SCF_general.h
 Class for self-consistent field (SCF) procedure; base class that can be used for both restricted and unrestricted cases.
 
 SCF_restricted.cc
 Class for self-consistent field (SCF) procedure; spin-restricted case.
 
 SCF_restricted.h
 Class for self-consistent field (SCF) procedure; spin-restricted case.
 
 SCF_statistics.cc
 Class for keeping timings and other statistics related to self-consistent field (SCF) procedure.
 
 SCF_statistics.h
 Class for keeping timings and other statistics related to self-consistent field (SCF) procedure.
 
 SCF_unrestricted.cc
 Class for self-consistent field (SCF) procedure; spin-unrestricted case.
 
 SCF_unrestricted.h
 Class for self-consistent field (SCF) procedure; spin-unrestricted case.
 
 scf_utils.cc
 Various utilities used by self-consistent field (SCF) code.
 
 scf_utils.h
 Various utilities used by self-consistent field (SCF) code.