|
| | 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.
|
1.14.0