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